USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 608 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 60 MET CE :methyl -160:sc= -1.04 (180deg=-1.91!) USER MOD Set 1.2: A 84 CYS SG : rot 180:sc= -0.214 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0382 K(o=-0.038,f=-2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0123 USER MOD Single : A 16 GLN : amide:sc= -0.0497 X(o=-0.05,f=-0.28) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0331 X(o=-0.033,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 13:sc= -2.3! USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -80:sc= 0.941 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 154:sc= -0.18 (180deg=-1.87) USER MOD Single : A 50 GLN : amide:sc= -3.25! C(o=-3.2!,f=-8.9!) USER MOD Single : A 51 ASN : amide:sc= -0.83 K(o=-0.83,f=-6.9!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0905 USER MOD Single : A 58 GLN : amide:sc= -0.0956 X(o=-0.096,f=-0.31) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 24:sc= 0.301 USER MOD Single : A 80 MET CE :methyl 168:sc= -1.56 (180deg=-1.73) USER MOD Single : A 81 MET CE :methyl -119:sc= -1.7 (180deg=-6.72!) USER MOD Single : A 85 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 83.572 2.053 3.687 1.00 0.90 N ATOM 45 CA ILE A 4 83.177 0.728 4.247 1.00 0.89 C ATOM 46 C ILE A 4 81.896 0.232 3.572 1.00 0.82 C ATOM 47 O ILE A 4 81.576 -0.939 3.609 1.00 0.85 O ATOM 48 CB ILE A 4 82.940 0.984 5.739 1.00 0.85 C ATOM 49 CG1 ILE A 4 81.600 1.697 5.936 1.00 1.02 C ATOM 50 CG2 ILE A 4 84.063 1.861 6.292 1.00 0.75 C ATOM 51 CD1 ILE A 4 81.435 2.072 7.410 1.00 1.74 C ATOM 0 HA ILE A 4 83.937 -0.036 4.083 1.00 0.89 H new ATOM 0 HB ILE A 4 82.925 0.031 6.267 1.00 0.85 H new ATOM 0 HG12 ILE A 4 81.557 2.592 5.315 1.00 1.02 H new ATOM 0 HG13 ILE A 4 80.782 1.050 5.620 1.00 1.02 H new ATOM 0 HG21 ILE A 4 83.894 2.043 7.353 1.00 0.75 H new ATOM 0 HG22 ILE A 4 85.019 1.355 6.158 1.00 0.75 H new ATOM 0 HG23 ILE A 4 84.078 2.812 5.759 1.00 0.75 H new ATOM 0 HD11 ILE A 4 80.481 2.580 7.552 1.00 1.74 H new ATOM 0 HD12 ILE A 4 81.459 1.169 8.020 1.00 1.74 H new ATOM 0 HD13 ILE A 4 82.247 2.735 7.710 1.00 1.74 H new ATOM 63 N TYR A 5 81.162 1.117 2.956 1.00 0.78 N ATOM 64 CA TYR A 5 79.900 0.701 2.279 1.00 0.78 C ATOM 65 C TYR A 5 80.213 -0.065 0.991 1.00 0.92 C ATOM 66 O TYR A 5 79.350 -0.687 0.403 1.00 0.99 O ATOM 67 CB TYR A 5 79.170 2.008 1.964 1.00 0.78 C ATOM 68 CG TYR A 5 78.955 2.798 3.238 1.00 0.92 C ATOM 69 CD1 TYR A 5 79.046 2.165 4.485 1.00 1.77 C ATOM 70 CD2 TYR A 5 78.660 4.164 3.168 1.00 1.31 C ATOM 71 CE1 TYR A 5 78.841 2.901 5.659 1.00 2.00 C ATOM 72 CE2 TYR A 5 78.457 4.899 4.342 1.00 1.36 C ATOM 73 CZ TYR A 5 78.547 4.267 5.588 1.00 1.35 C ATOM 74 OH TYR A 5 78.347 4.991 6.745 1.00 1.60 O ATOM 0 H TYR A 5 81.381 2.111 2.892 1.00 0.78 H new ATOM 0 HA TYR A 5 79.299 0.038 2.901 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.751 2.597 1.254 1.00 0.78 H new ATOM 0 HB3 TYR A 5 78.211 1.794 1.492 1.00 0.78 H new ATOM 0 HD1 TYR A 5 79.274 1.111 4.541 1.00 1.77 H new ATOM 0 HD2 TYR A 5 78.589 4.652 2.207 1.00 1.31 H new ATOM 0 HE1 TYR A 5 78.910 2.413 6.620 1.00 2.00 H new ATOM 0 HE2 TYR A 5 78.231 5.954 4.287 1.00 1.36 H new ATOM 0 HH TYR A 5 78.154 5.924 6.518 1.00 1.60 H new ATOM 84 N LYS A 6 81.439 -0.027 0.546 1.00 1.02 N ATOM 85 CA LYS A 6 81.800 -0.756 -0.704 1.00 1.19 C ATOM 86 C LYS A 6 81.731 -2.267 -0.468 1.00 1.15 C ATOM 87 O LYS A 6 81.242 -3.013 -1.293 1.00 1.19 O ATOM 88 CB LYS A 6 83.234 -0.324 -1.016 1.00 1.38 C ATOM 89 CG LYS A 6 83.588 -0.726 -2.450 1.00 1.86 C ATOM 90 CD LYS A 6 83.400 0.475 -3.378 1.00 1.94 C ATOM 91 CE LYS A 6 84.557 0.536 -4.378 1.00 2.16 C ATOM 92 NZ LYS A 6 84.258 1.714 -5.240 1.00 2.91 N ATOM 0 H LYS A 6 82.206 0.476 0.993 1.00 1.02 H new ATOM 0 HA LYS A 6 81.121 -0.531 -1.527 1.00 1.19 H new ATOM 0 HB2 LYS A 6 83.335 0.754 -0.894 1.00 1.38 H new ATOM 0 HB3 LYS A 6 83.926 -0.790 -0.315 1.00 1.38 H new ATOM 0 HG2 LYS A 6 84.619 -1.077 -2.497 1.00 1.86 H new ATOM 0 HG3 LYS A 6 82.955 -1.552 -2.774 1.00 1.86 H new ATOM 0 HD2 LYS A 6 82.451 0.393 -3.908 1.00 1.94 H new ATOM 0 HD3 LYS A 6 83.361 1.395 -2.795 1.00 1.94 H new ATOM 0 HE2 LYS A 6 85.514 0.652 -3.869 1.00 2.16 H new ATOM 0 HE3 LYS A 6 84.619 -0.379 -4.967 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 85.008 1.822 -5.952 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 83.345 1.572 -5.717 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 84.212 2.571 -4.653 1.00 2.91 H new ATOM 106 N ALA A 7 82.214 -2.723 0.656 1.00 1.13 N ATOM 107 CA ALA A 7 82.173 -4.185 0.946 1.00 1.14 C ATOM 108 C ALA A 7 80.728 -4.635 1.175 1.00 1.06 C ATOM 109 O ALA A 7 80.384 -5.783 0.974 1.00 1.10 O ATOM 110 CB ALA A 7 82.996 -4.357 2.223 1.00 1.20 C ATOM 0 H ALA A 7 82.635 -2.147 1.385 1.00 1.13 H new ATOM 0 HA ALA A 7 82.567 -4.782 0.124 1.00 1.14 H new ATOM 0 HB1 ALA A 7 83.015 -5.410 2.505 1.00 1.20 H new ATOM 0 HB2 ALA A 7 84.014 -4.010 2.049 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.546 -3.774 3.027 1.00 1.20 H new ATOM 116 N ALA A 8 79.878 -3.736 1.594 1.00 0.99 N ATOM 117 CA ALA A 8 78.454 -4.107 1.836 1.00 0.95 C ATOM 118 C ALA A 8 77.888 -4.855 0.626 1.00 0.95 C ATOM 119 O ALA A 8 77.256 -5.884 0.759 1.00 1.02 O ATOM 120 CB ALA A 8 77.727 -2.777 2.032 1.00 0.91 C ATOM 0 H ALA A 8 80.109 -2.760 1.779 1.00 0.99 H new ATOM 0 HA ALA A 8 78.340 -4.765 2.697 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.669 -2.964 2.216 1.00 0.91 H new ATOM 0 HB2 ALA A 8 78.156 -2.250 2.884 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.837 -2.167 1.136 1.00 0.91 H new ATOM 126 N VAL A 9 78.110 -4.344 -0.554 1.00 0.97 N ATOM 127 CA VAL A 9 77.584 -5.024 -1.772 1.00 1.07 C ATOM 128 C VAL A 9 78.512 -6.172 -2.182 1.00 1.16 C ATOM 129 O VAL A 9 78.068 -7.215 -2.620 1.00 1.18 O ATOM 130 CB VAL A 9 77.563 -3.941 -2.850 1.00 1.21 C ATOM 131 CG1 VAL A 9 76.805 -4.453 -4.076 1.00 1.89 C ATOM 132 CG2 VAL A 9 76.864 -2.693 -2.304 1.00 1.49 C ATOM 0 H VAL A 9 78.633 -3.485 -0.728 1.00 0.97 H new ATOM 0 HA VAL A 9 76.597 -5.458 -1.609 1.00 1.07 H new ATOM 0 HB VAL A 9 78.586 -3.692 -3.134 1.00 1.21 H new ATOM 0 HG11 VAL A 9 76.791 -3.680 -4.844 1.00 1.89 H new ATOM 0 HG12 VAL A 9 77.301 -5.342 -4.465 1.00 1.89 H new ATOM 0 HG13 VAL A 9 75.782 -4.703 -3.793 1.00 1.89 H new ATOM 0 HG21 VAL A 9 76.848 -1.920 -3.072 1.00 1.49 H new ATOM 0 HG22 VAL A 9 75.842 -2.943 -2.020 1.00 1.49 H new ATOM 0 HG23 VAL A 9 77.404 -2.326 -1.431 1.00 1.49 H new ATOM 142 N GLU A 10 79.797 -5.987 -2.045 1.00 1.28 N ATOM 143 CA GLU A 10 80.751 -7.068 -2.428 1.00 1.44 C ATOM 144 C GLU A 10 80.506 -8.316 -1.575 1.00 1.41 C ATOM 145 O GLU A 10 80.960 -9.396 -1.894 1.00 1.54 O ATOM 146 CB GLU A 10 82.139 -6.490 -2.146 1.00 1.68 C ATOM 147 CG GLU A 10 83.027 -6.671 -3.380 1.00 2.16 C ATOM 148 CD GLU A 10 82.557 -5.729 -4.490 1.00 2.64 C ATOM 149 OE1 GLU A 10 82.632 -4.527 -4.293 1.00 3.13 O ATOM 150 OE2 GLU A 10 82.129 -6.226 -5.519 1.00 3.13 O ATOM 0 H GLU A 10 80.227 -5.135 -1.685 1.00 1.28 H new ATOM 0 HA GLU A 10 80.638 -7.368 -3.470 1.00 1.44 H new ATOM 0 HB2 GLU A 10 82.060 -5.433 -1.893 1.00 1.68 H new ATOM 0 HB3 GLU A 10 82.585 -6.990 -1.287 1.00 1.68 H new ATOM 0 HG2 GLU A 10 84.066 -6.462 -3.127 1.00 2.16 H new ATOM 0 HG3 GLU A 10 82.984 -7.705 -3.723 1.00 2.16 H new ATOM 157 N GLN A 11 79.791 -8.175 -0.492 1.00 1.37 N ATOM 158 CA GLN A 11 79.519 -9.354 0.378 1.00 1.43 C ATOM 159 C GLN A 11 78.259 -10.084 -0.095 1.00 1.24 C ATOM 160 O GLN A 11 78.259 -11.285 -0.281 1.00 1.31 O ATOM 161 CB GLN A 11 79.311 -8.772 1.777 1.00 1.58 C ATOM 162 CG GLN A 11 80.668 -8.424 2.391 1.00 1.88 C ATOM 163 CD GLN A 11 80.457 -7.601 3.663 1.00 2.09 C ATOM 164 OE1 GLN A 11 79.383 -7.085 3.897 1.00 2.64 O ATOM 165 NE2 GLN A 11 81.447 -7.456 4.502 1.00 2.48 N ATOM 0 H GLN A 11 79.384 -7.296 -0.173 1.00 1.37 H new ATOM 0 HA GLN A 11 80.331 -10.081 0.355 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.685 -7.881 1.723 1.00 1.58 H new ATOM 0 HB3 GLN A 11 78.788 -9.491 2.408 1.00 1.58 H new ATOM 0 HG2 GLN A 11 81.219 -9.336 2.622 1.00 1.88 H new ATOM 0 HG3 GLN A 11 81.269 -7.861 1.677 1.00 1.88 H new ATOM 0 HE21 GLN A 11 82.349 -7.889 4.306 1.00 2.48 H new ATOM 0 HE22 GLN A 11 81.318 -6.909 5.354 1.00 2.48 H new ATOM 174 N LEU A 12 77.184 -9.369 -0.290 1.00 1.24 N ATOM 175 CA LEU A 12 75.926 -10.025 -0.750 1.00 1.13 C ATOM 176 C LEU A 12 76.194 -10.868 -2.000 1.00 1.02 C ATOM 177 O LEU A 12 76.853 -10.434 -2.924 1.00 1.28 O ATOM 178 CB LEU A 12 74.976 -8.871 -1.074 1.00 1.12 C ATOM 179 CG LEU A 12 74.552 -8.180 0.223 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.445 -7.168 -0.075 1.00 2.02 C ATOM 181 CD2 LEU A 12 74.031 -9.227 1.209 1.00 1.49 C ATOM 0 H LEU A 12 77.122 -8.360 -0.151 1.00 1.24 H new ATOM 0 HA LEU A 12 75.511 -10.697 0.001 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.467 -8.157 -1.735 1.00 1.12 H new ATOM 0 HB3 LEU A 12 74.099 -9.245 -1.603 1.00 1.12 H new ATOM 0 HG LEU A 12 75.409 -7.664 0.656 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.143 -6.676 0.850 1.00 2.02 H new ATOM 0 HD12 LEU A 12 73.814 -6.422 -0.779 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.588 -7.683 -0.508 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.728 -8.737 2.134 1.00 1.49 H new ATOM 0 HD22 LEU A 12 73.174 -9.742 0.774 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.819 -9.950 1.422 1.00 1.49 H new ATOM 193 N THR A 13 75.689 -12.070 -2.034 1.00 0.93 N ATOM 194 CA THR A 13 75.916 -12.942 -3.223 1.00 0.93 C ATOM 195 C THR A 13 74.878 -12.638 -4.308 1.00 0.88 C ATOM 196 O THR A 13 73.991 -11.830 -4.122 1.00 0.86 O ATOM 197 CB THR A 13 75.748 -14.371 -2.705 1.00 1.03 C ATOM 198 OG1 THR A 13 74.505 -14.483 -2.026 1.00 1.13 O ATOM 199 CG2 THR A 13 76.890 -14.705 -1.744 1.00 1.20 C ATOM 0 H THR A 13 75.129 -12.487 -1.291 1.00 0.93 H new ATOM 0 HA THR A 13 76.898 -12.784 -3.670 1.00 0.93 H new ATOM 0 HB THR A 13 75.768 -15.067 -3.543 1.00 1.03 H new ATOM 0 HG1 THR A 13 74.395 -15.399 -1.695 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.769 -15.724 -1.375 1.00 1.20 H new ATOM 0 HG22 THR A 13 77.843 -14.619 -2.267 1.00 1.20 H new ATOM 0 HG23 THR A 13 76.873 -14.011 -0.904 1.00 1.20 H new ATOM 207 N GLU A 14 74.982 -13.281 -5.439 1.00 0.88 N ATOM 208 CA GLU A 14 74.001 -13.028 -6.534 1.00 0.87 C ATOM 209 C GLU A 14 72.599 -13.466 -6.102 1.00 0.82 C ATOM 210 O GLU A 14 71.610 -12.863 -6.468 1.00 0.79 O ATOM 211 CB GLU A 14 74.490 -13.875 -7.708 1.00 0.99 C ATOM 212 CG GLU A 14 75.617 -13.139 -8.435 1.00 1.98 C ATOM 213 CD GLU A 14 76.574 -14.158 -9.058 1.00 2.36 C ATOM 214 OE1 GLU A 14 76.585 -15.288 -8.598 1.00 3.17 O ATOM 215 OE2 GLU A 14 77.280 -13.789 -9.982 1.00 2.36 O ATOM 0 H GLU A 14 75.703 -13.970 -5.653 1.00 0.88 H new ATOM 0 HA GLU A 14 73.936 -11.971 -6.793 1.00 0.87 H new ATOM 0 HB2 GLU A 14 74.844 -14.842 -7.350 1.00 0.99 H new ATOM 0 HB3 GLU A 14 73.667 -14.072 -8.395 1.00 0.99 H new ATOM 0 HG2 GLU A 14 75.203 -12.492 -9.209 1.00 1.98 H new ATOM 0 HG3 GLU A 14 76.156 -12.497 -7.738 1.00 1.98 H new ATOM 222 N GLU A 15 72.506 -14.511 -5.327 1.00 0.85 N ATOM 223 CA GLU A 15 71.166 -14.986 -4.874 1.00 0.84 C ATOM 224 C GLU A 15 70.593 -14.029 -3.825 1.00 0.76 C ATOM 225 O GLU A 15 69.400 -13.805 -3.762 1.00 0.70 O ATOM 226 CB GLU A 15 71.419 -16.364 -4.263 1.00 0.92 C ATOM 227 CG GLU A 15 71.114 -17.446 -5.302 1.00 1.49 C ATOM 228 CD GLU A 15 71.980 -18.676 -5.028 1.00 1.88 C ATOM 229 OE1 GLU A 15 71.884 -19.213 -3.936 1.00 2.07 O ATOM 230 OE2 GLU A 15 72.723 -19.063 -5.915 1.00 2.62 O ATOM 0 H GLU A 15 73.298 -15.057 -4.988 1.00 0.85 H new ATOM 0 HA GLU A 15 70.445 -15.030 -5.691 1.00 0.84 H new ATOM 0 HB2 GLU A 15 72.455 -16.443 -3.933 1.00 0.92 H new ATOM 0 HB3 GLU A 15 70.793 -16.504 -3.382 1.00 0.92 H new ATOM 0 HG2 GLU A 15 70.059 -17.715 -5.263 1.00 1.49 H new ATOM 0 HG3 GLU A 15 71.309 -17.067 -6.305 1.00 1.49 H new ATOM 237 N GLN A 16 71.432 -13.464 -3.001 1.00 0.79 N ATOM 238 CA GLN A 16 70.934 -12.522 -1.959 1.00 0.74 C ATOM 239 C GLN A 16 70.638 -11.155 -2.581 1.00 0.68 C ATOM 240 O GLN A 16 70.017 -10.305 -1.974 1.00 0.67 O ATOM 241 CB GLN A 16 72.072 -12.414 -0.944 1.00 0.79 C ATOM 242 CG GLN A 16 71.883 -13.466 0.150 1.00 0.88 C ATOM 243 CD GLN A 16 72.386 -12.910 1.485 1.00 1.70 C ATOM 244 OE1 GLN A 16 71.982 -11.844 1.902 1.00 2.53 O ATOM 245 NE2 GLN A 16 73.257 -13.593 2.174 1.00 2.20 N ATOM 0 H GLN A 16 72.441 -13.614 -3.004 1.00 0.79 H new ATOM 0 HA GLN A 16 70.009 -12.868 -1.498 1.00 0.74 H new ATOM 0 HB2 GLN A 16 73.031 -12.559 -1.441 1.00 0.79 H new ATOM 0 HB3 GLN A 16 72.088 -11.416 -0.505 1.00 0.79 H new ATOM 0 HG2 GLN A 16 70.830 -13.738 0.230 1.00 0.88 H new ATOM 0 HG3 GLN A 16 72.428 -14.375 -0.106 1.00 0.88 H new ATOM 0 HE21 GLN A 16 73.596 -14.489 1.823 1.00 2.20 H new ATOM 0 HE22 GLN A 16 73.599 -13.232 3.064 1.00 2.20 H new ATOM 254 N LYS A 17 71.078 -10.937 -3.789 1.00 0.69 N ATOM 255 CA LYS A 17 70.824 -9.625 -4.452 1.00 0.68 C ATOM 256 C LYS A 17 69.535 -9.690 -5.275 1.00 0.62 C ATOM 257 O LYS A 17 68.934 -8.681 -5.587 1.00 0.57 O ATOM 258 CB LYS A 17 72.031 -9.403 -5.364 1.00 0.79 C ATOM 259 CG LYS A 17 72.606 -8.008 -5.118 1.00 1.01 C ATOM 260 CD LYS A 17 73.378 -7.547 -6.357 1.00 1.53 C ATOM 261 CE LYS A 17 74.773 -8.175 -6.352 1.00 1.70 C ATOM 262 NZ LYS A 17 75.504 -7.494 -7.457 1.00 2.33 N ATOM 0 H LYS A 17 71.603 -11.610 -4.347 1.00 0.69 H new ATOM 0 HA LYS A 17 70.701 -8.815 -3.733 1.00 0.68 H new ATOM 0 HB2 LYS A 17 72.791 -10.160 -5.171 1.00 0.79 H new ATOM 0 HB3 LYS A 17 71.736 -9.507 -6.408 1.00 0.79 H new ATOM 0 HG2 LYS A 17 71.802 -7.306 -4.895 1.00 1.01 H new ATOM 0 HG3 LYS A 17 73.266 -8.023 -4.250 1.00 1.01 H new ATOM 0 HD2 LYS A 17 72.841 -7.835 -7.261 1.00 1.53 H new ATOM 0 HD3 LYS A 17 73.457 -6.460 -6.366 1.00 1.53 H new ATOM 0 HE2 LYS A 17 75.272 -8.022 -5.395 1.00 1.70 H new ATOM 0 HE3 LYS A 17 74.722 -9.251 -6.516 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 76.471 -7.871 -7.518 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 75.010 -7.663 -8.356 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 75.542 -6.472 -7.270 1.00 2.33 H new ATOM 276 N ASN A 18 69.106 -10.870 -5.630 1.00 0.65 N ATOM 277 CA ASN A 18 67.857 -10.999 -6.435 1.00 0.64 C ATOM 278 C ASN A 18 66.632 -10.711 -5.561 1.00 0.58 C ATOM 279 O ASN A 18 65.645 -10.170 -6.019 1.00 0.56 O ATOM 280 CB ASN A 18 67.844 -12.451 -6.912 1.00 0.73 C ATOM 281 CG ASN A 18 68.387 -12.523 -8.342 1.00 0.91 C ATOM 282 OD1 ASN A 18 67.800 -13.159 -9.195 1.00 1.55 O ATOM 283 ND2 ASN A 18 69.491 -11.893 -8.639 1.00 1.35 N ATOM 0 H ASN A 18 69.566 -11.750 -5.398 1.00 0.65 H new ATOM 0 HA ASN A 18 67.826 -10.295 -7.267 1.00 0.64 H new ATOM 0 HB2 ASN A 18 68.451 -13.068 -6.250 1.00 0.73 H new ATOM 0 HB3 ASN A 18 66.829 -12.848 -6.876 1.00 0.73 H new ATOM 0 HD21 ASN A 18 69.862 -11.934 -9.588 1.00 1.35 H new ATOM 0 HD22 ASN A 18 69.983 -11.360 -7.922 1.00 1.35 H new ATOM 290 N GLU A 19 66.687 -11.071 -4.308 1.00 0.62 N ATOM 291 CA GLU A 19 65.524 -10.819 -3.410 1.00 0.64 C ATOM 292 C GLU A 19 65.334 -9.315 -3.197 1.00 0.58 C ATOM 293 O GLU A 19 64.255 -8.786 -3.374 1.00 0.61 O ATOM 294 CB GLU A 19 65.886 -11.507 -2.092 1.00 0.75 C ATOM 295 CG GLU A 19 64.956 -11.010 -0.983 1.00 1.47 C ATOM 296 CD GLU A 19 64.935 -12.028 0.158 1.00 2.01 C ATOM 297 OE1 GLU A 19 65.993 -12.529 0.498 1.00 2.50 O ATOM 298 OE2 GLU A 19 63.860 -12.290 0.673 1.00 2.64 O ATOM 0 H GLU A 19 67.485 -11.528 -3.868 1.00 0.62 H new ATOM 0 HA GLU A 19 64.591 -11.199 -3.826 1.00 0.64 H new ATOM 0 HB2 GLU A 19 65.797 -12.588 -2.198 1.00 0.75 H new ATOM 0 HB3 GLU A 19 66.923 -11.296 -1.833 1.00 0.75 H new ATOM 0 HG2 GLU A 19 65.296 -10.042 -0.615 1.00 1.47 H new ATOM 0 HG3 GLU A 19 63.949 -10.866 -1.375 1.00 1.47 H new ATOM 305 N PHE A 20 66.373 -8.622 -2.817 1.00 0.58 N ATOM 306 CA PHE A 20 66.246 -7.153 -2.595 1.00 0.59 C ATOM 307 C PHE A 20 65.900 -6.446 -3.909 1.00 0.53 C ATOM 308 O PHE A 20 65.125 -5.510 -3.936 1.00 0.54 O ATOM 309 CB PHE A 20 67.620 -6.709 -2.093 1.00 0.67 C ATOM 310 CG PHE A 20 67.545 -6.417 -0.614 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.511 -5.621 -0.108 1.00 1.87 C ATOM 312 CD2 PHE A 20 68.511 -6.943 0.253 1.00 1.85 C ATOM 313 CE1 PHE A 20 66.441 -5.351 1.264 1.00 2.57 C ATOM 314 CE2 PHE A 20 68.442 -6.673 1.625 1.00 2.52 C ATOM 315 CZ PHE A 20 67.407 -5.878 2.131 1.00 2.67 C ATOM 0 H PHE A 20 67.302 -9.008 -2.651 1.00 0.58 H new ATOM 0 HA PHE A 20 65.454 -6.909 -1.887 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.358 -7.488 -2.284 1.00 0.67 H new ATOM 0 HB3 PHE A 20 67.947 -5.821 -2.634 1.00 0.67 H new ATOM 0 HD1 PHE A 20 65.766 -5.215 -0.776 1.00 1.87 H new ATOM 0 HD2 PHE A 20 69.309 -7.557 -0.137 1.00 1.85 H new ATOM 0 HE1 PHE A 20 65.643 -4.737 1.654 1.00 2.57 H new ATOM 0 HE2 PHE A 20 69.188 -7.078 2.293 1.00 2.52 H new ATOM 0 HZ PHE A 20 67.353 -5.671 3.190 1.00 2.67 H new ATOM 325 N LYS A 21 66.464 -6.889 -4.998 1.00 0.53 N ATOM 326 CA LYS A 21 66.166 -6.243 -6.310 1.00 0.53 C ATOM 327 C LYS A 21 64.677 -6.388 -6.640 1.00 0.50 C ATOM 328 O LYS A 21 64.091 -5.549 -7.294 1.00 0.63 O ATOM 329 CB LYS A 21 67.019 -7.001 -7.327 1.00 0.61 C ATOM 330 CG LYS A 21 66.755 -6.454 -8.730 1.00 0.68 C ATOM 331 CD LYS A 21 67.852 -6.941 -9.680 1.00 1.26 C ATOM 332 CE LYS A 21 67.412 -6.720 -11.130 1.00 1.85 C ATOM 333 NZ LYS A 21 68.675 -6.728 -11.920 1.00 1.94 N ATOM 0 H LYS A 21 67.119 -7.670 -5.038 1.00 0.53 H new ATOM 0 HA LYS A 21 66.389 -5.176 -6.308 1.00 0.53 H new ATOM 0 HB2 LYS A 21 68.075 -6.898 -7.079 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.785 -8.065 -7.291 1.00 0.61 H new ATOM 0 HG2 LYS A 21 65.779 -6.785 -9.084 1.00 0.68 H new ATOM 0 HG3 LYS A 21 66.734 -5.364 -8.709 1.00 0.68 H new ATOM 0 HD2 LYS A 21 68.780 -6.404 -9.485 1.00 1.26 H new ATOM 0 HD3 LYS A 21 68.053 -7.998 -9.508 1.00 1.26 H new ATOM 0 HE2 LYS A 21 66.734 -7.507 -11.461 1.00 1.85 H new ATOM 0 HE3 LYS A 21 66.882 -5.774 -11.242 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 68.456 -6.582 -12.926 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 69.298 -5.965 -11.587 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 69.154 -7.643 -11.799 1.00 1.94 H new ATOM 347 N ALA A 22 64.063 -7.448 -6.191 1.00 0.51 N ATOM 348 CA ALA A 22 62.613 -7.646 -6.477 1.00 0.60 C ATOM 349 C ALA A 22 61.779 -6.589 -5.748 1.00 0.51 C ATOM 350 O ALA A 22 61.010 -5.870 -6.352 1.00 0.50 O ATOM 351 CB ALA A 22 62.292 -9.043 -5.948 1.00 0.76 C ATOM 0 H ALA A 22 64.502 -8.185 -5.639 1.00 0.51 H new ATOM 0 HA ALA A 22 62.385 -7.551 -7.539 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.239 -9.265 -6.122 1.00 0.76 H new ATOM 0 HB2 ALA A 22 62.908 -9.778 -6.466 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.500 -9.084 -4.879 1.00 0.76 H new ATOM 357 N ALA A 23 61.927 -6.489 -4.454 1.00 0.51 N ATOM 358 CA ALA A 23 61.140 -5.479 -3.685 1.00 0.47 C ATOM 359 C ALA A 23 61.502 -4.061 -4.136 1.00 0.43 C ATOM 360 O ALA A 23 60.857 -3.100 -3.769 1.00 0.46 O ATOM 361 CB ALA A 23 61.538 -5.693 -2.224 1.00 0.58 C ATOM 0 H ALA A 23 62.559 -7.063 -3.895 1.00 0.51 H new ATOM 0 HA ALA A 23 60.067 -5.594 -3.838 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.000 -4.986 -1.593 1.00 0.58 H new ATOM 0 HB2 ALA A 23 61.287 -6.710 -1.924 1.00 0.58 H new ATOM 0 HB3 ALA A 23 62.611 -5.536 -2.112 1.00 0.58 H new ATOM 367 N PHE A 24 62.532 -3.921 -4.925 1.00 0.54 N ATOM 368 CA PHE A 24 62.933 -2.565 -5.393 1.00 0.56 C ATOM 369 C PHE A 24 62.169 -2.193 -6.667 1.00 0.56 C ATOM 370 O PHE A 24 61.658 -1.098 -6.800 1.00 0.60 O ATOM 371 CB PHE A 24 64.431 -2.679 -5.678 1.00 0.66 C ATOM 372 CG PHE A 24 64.926 -1.396 -6.295 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.255 -0.308 -5.479 1.00 1.24 C ATOM 374 CD2 PHE A 24 65.058 -1.294 -7.685 1.00 1.45 C ATOM 375 CE1 PHE A 24 65.716 0.884 -6.052 1.00 1.24 C ATOM 376 CE2 PHE A 24 65.520 -0.104 -8.259 1.00 1.61 C ATOM 377 CZ PHE A 24 65.849 0.985 -7.442 1.00 0.94 C ATOM 0 H PHE A 24 63.113 -4.687 -5.265 1.00 0.54 H new ATOM 0 HA PHE A 24 62.712 -1.791 -4.658 1.00 0.56 H new ATOM 0 HB2 PHE A 24 64.973 -2.883 -4.755 1.00 0.66 H new ATOM 0 HB3 PHE A 24 64.621 -3.515 -6.351 1.00 0.66 H new ATOM 0 HD1 PHE A 24 65.153 -0.387 -4.407 1.00 1.24 H new ATOM 0 HD2 PHE A 24 64.803 -2.134 -8.315 1.00 1.45 H new ATOM 0 HE1 PHE A 24 65.969 1.724 -5.422 1.00 1.24 H new ATOM 0 HE2 PHE A 24 65.623 -0.026 -9.331 1.00 1.61 H new ATOM 0 HZ PHE A 24 66.206 1.903 -7.885 1.00 0.94 H new ATOM 387 N ASP A 25 62.091 -3.094 -7.607 1.00 0.58 N ATOM 388 CA ASP A 25 61.364 -2.795 -8.876 1.00 0.64 C ATOM 389 C ASP A 25 59.870 -2.584 -8.608 1.00 0.66 C ATOM 390 O ASP A 25 59.123 -2.207 -9.489 1.00 0.76 O ATOM 391 CB ASP A 25 61.581 -4.027 -9.754 1.00 0.68 C ATOM 392 CG ASP A 25 62.075 -3.589 -11.135 1.00 1.05 C ATOM 393 OD1 ASP A 25 62.933 -2.723 -11.188 1.00 1.58 O ATOM 394 OD2 ASP A 25 61.584 -4.125 -12.115 1.00 1.78 O ATOM 0 H ASP A 25 62.500 -4.027 -7.552 1.00 0.58 H new ATOM 0 HA ASP A 25 61.727 -1.883 -9.349 1.00 0.64 H new ATOM 0 HB2 ASP A 25 62.308 -4.694 -9.290 1.00 0.68 H new ATOM 0 HB3 ASP A 25 60.651 -4.587 -9.850 1.00 0.68 H new ATOM 399 N ILE A 26 59.425 -2.831 -7.407 1.00 0.61 N ATOM 400 CA ILE A 26 57.977 -2.648 -7.100 1.00 0.67 C ATOM 401 C ILE A 26 57.629 -1.161 -6.989 1.00 0.73 C ATOM 402 O ILE A 26 56.495 -0.767 -7.177 1.00 0.99 O ATOM 403 CB ILE A 26 57.759 -3.348 -5.761 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.159 -4.821 -5.891 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.282 -3.246 -5.371 1.00 0.83 C ATOM 406 CD1 ILE A 26 57.572 -5.625 -4.729 1.00 0.84 C ATOM 0 H ILE A 26 59.999 -3.151 -6.627 1.00 0.61 H new ATOM 0 HA ILE A 26 57.343 -3.060 -7.885 1.00 0.67 H new ATOM 0 HB ILE A 26 58.369 -2.874 -4.992 1.00 0.70 H new ATOM 0 HG12 ILE A 26 57.801 -5.222 -6.839 1.00 0.66 H new ATOM 0 HG13 ILE A 26 59.245 -4.913 -5.896 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.123 -3.745 -4.415 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.000 -2.197 -5.284 1.00 0.83 H new ATOM 0 HG23 ILE A 26 55.670 -3.724 -6.136 1.00 0.83 H new ATOM 0 HD11 ILE A 26 57.861 -6.671 -4.828 1.00 0.84 H new ATOM 0 HD12 ILE A 26 57.952 -5.232 -3.786 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.485 -5.545 -4.744 1.00 0.84 H new ATOM 418 N PHE A 27 58.587 -0.331 -6.676 1.00 0.57 N ATOM 419 CA PHE A 27 58.286 1.125 -6.548 1.00 0.63 C ATOM 420 C PHE A 27 59.433 1.973 -7.108 1.00 0.59 C ATOM 421 O PHE A 27 59.996 2.799 -6.418 1.00 0.67 O ATOM 422 CB PHE A 27 58.133 1.363 -5.046 1.00 0.70 C ATOM 423 CG PHE A 27 56.782 0.862 -4.596 1.00 0.67 C ATOM 424 CD1 PHE A 27 55.627 1.587 -4.912 1.00 1.17 C ATOM 425 CD2 PHE A 27 56.684 -0.328 -3.864 1.00 1.44 C ATOM 426 CE1 PHE A 27 54.375 1.123 -4.496 1.00 1.20 C ATOM 427 CE2 PHE A 27 55.430 -0.792 -3.449 1.00 1.65 C ATOM 428 CZ PHE A 27 54.275 -0.067 -3.766 1.00 1.09 C ATOM 0 H PHE A 27 59.557 -0.594 -6.505 1.00 0.57 H new ATOM 0 HA PHE A 27 57.393 1.405 -7.106 1.00 0.63 H new ATOM 0 HB2 PHE A 27 58.924 0.847 -4.502 1.00 0.70 H new ATOM 0 HB3 PHE A 27 58.233 2.425 -4.823 1.00 0.70 H new ATOM 0 HD1 PHE A 27 55.703 2.504 -5.477 1.00 1.17 H new ATOM 0 HD2 PHE A 27 57.575 -0.887 -3.620 1.00 1.44 H new ATOM 0 HE1 PHE A 27 53.484 1.684 -4.738 1.00 1.20 H new ATOM 0 HE2 PHE A 27 55.354 -1.709 -2.884 1.00 1.65 H new ATOM 0 HZ PHE A 27 53.307 -0.426 -3.447 1.00 1.09 H new ATOM 438 N VAL A 28 59.777 1.786 -8.353 1.00 0.58 N ATOM 439 CA VAL A 28 60.881 2.595 -8.947 1.00 0.59 C ATOM 440 C VAL A 28 60.306 3.682 -9.856 1.00 0.64 C ATOM 441 O VAL A 28 61.020 4.340 -10.587 1.00 0.73 O ATOM 442 CB VAL A 28 61.716 1.602 -9.755 1.00 0.60 C ATOM 443 CG1 VAL A 28 63.054 2.242 -10.129 1.00 1.41 C ATOM 444 CG2 VAL A 28 61.970 0.352 -8.911 1.00 1.37 C ATOM 0 H VAL A 28 59.344 1.111 -8.983 1.00 0.58 H new ATOM 0 HA VAL A 28 61.478 3.099 -8.187 1.00 0.59 H new ATOM 0 HB VAL A 28 61.179 1.329 -10.663 1.00 0.60 H new ATOM 0 HG11 VAL A 28 63.648 1.533 -10.705 1.00 1.41 H new ATOM 0 HG12 VAL A 28 62.875 3.136 -10.727 1.00 1.41 H new ATOM 0 HG13 VAL A 28 63.593 2.514 -9.222 1.00 1.41 H new ATOM 0 HG21 VAL A 28 62.565 -0.359 -9.484 1.00 1.37 H new ATOM 0 HG22 VAL A 28 62.508 0.628 -8.004 1.00 1.37 H new ATOM 0 HG23 VAL A 28 61.018 -0.105 -8.643 1.00 1.37 H new ATOM 454 N LEU A 29 59.017 3.870 -9.816 1.00 0.75 N ATOM 455 CA LEU A 29 58.386 4.913 -10.680 1.00 0.91 C ATOM 456 C LEU A 29 58.481 6.296 -10.024 1.00 1.10 C ATOM 457 O LEU A 29 57.956 7.270 -10.529 1.00 1.54 O ATOM 458 CB LEU A 29 56.923 4.462 -10.867 1.00 1.17 C ATOM 459 CG LEU A 29 56.034 4.850 -9.667 1.00 1.49 C ATOM 460 CD1 LEU A 29 56.720 4.504 -8.344 1.00 2.09 C ATOM 461 CD2 LEU A 29 55.724 6.349 -9.709 1.00 1.73 C ATOM 0 H LEU A 29 58.371 3.348 -9.224 1.00 0.75 H new ATOM 0 HA LEU A 29 58.891 5.009 -11.641 1.00 0.91 H new ATOM 0 HB2 LEU A 29 56.520 4.910 -11.775 1.00 1.17 H new ATOM 0 HB3 LEU A 29 56.893 3.381 -11.005 1.00 1.17 H new ATOM 0 HG LEU A 29 55.105 4.284 -9.734 1.00 1.49 H new ATOM 0 HD11 LEU A 29 56.073 4.787 -7.514 1.00 2.09 H new ATOM 0 HD12 LEU A 29 56.913 3.432 -8.304 1.00 2.09 H new ATOM 0 HD13 LEU A 29 57.663 5.046 -8.270 1.00 2.09 H new ATOM 0 HD21 LEU A 29 55.096 6.615 -8.859 1.00 1.73 H new ATOM 0 HD22 LEU A 29 56.655 6.914 -9.663 1.00 1.73 H new ATOM 0 HD23 LEU A 29 55.200 6.586 -10.635 1.00 1.73 H new ATOM 473 N GLY A 30 59.152 6.395 -8.909 1.00 1.47 N ATOM 474 CA GLY A 30 59.279 7.716 -8.231 1.00 1.89 C ATOM 475 C GLY A 30 60.738 8.174 -8.267 1.00 1.94 C ATOM 476 O GLY A 30 61.336 8.450 -7.246 1.00 2.46 O ATOM 0 H GLY A 30 59.617 5.619 -8.439 1.00 1.47 H new ATOM 0 HA2 GLY A 30 58.644 8.452 -8.725 1.00 1.89 H new ATOM 0 HA3 GLY A 30 58.936 7.641 -7.199 1.00 1.89 H new ATOM 480 N ALA A 31 61.314 8.259 -9.434 1.00 1.89 N ATOM 481 CA ALA A 31 62.736 8.701 -9.536 1.00 2.14 C ATOM 482 C ALA A 31 63.164 8.765 -11.004 1.00 2.28 C ATOM 483 O ALA A 31 62.375 9.063 -11.879 1.00 2.46 O ATOM 484 CB ALA A 31 63.539 7.636 -8.790 1.00 1.97 C ATOM 0 H ALA A 31 60.863 8.042 -10.323 1.00 1.89 H new ATOM 0 HA ALA A 31 62.890 9.695 -9.115 1.00 2.14 H new ATOM 0 HB1 ALA A 31 64.598 7.891 -8.821 1.00 1.97 H new ATOM 0 HB2 ALA A 31 63.207 7.590 -7.753 1.00 1.97 H new ATOM 0 HB3 ALA A 31 63.385 6.666 -9.264 1.00 1.97 H new ATOM 490 N GLU A 32 64.408 8.485 -11.282 1.00 2.73 N ATOM 491 CA GLU A 32 64.884 8.527 -12.693 1.00 2.98 C ATOM 492 C GLU A 32 64.324 7.328 -13.470 1.00 2.33 C ATOM 493 O GLU A 32 63.126 7.162 -13.582 1.00 2.34 O ATOM 494 CB GLU A 32 66.410 8.466 -12.596 1.00 3.71 C ATOM 495 CG GLU A 32 66.820 7.283 -11.717 1.00 4.48 C ATOM 496 CD GLU A 32 68.224 6.819 -12.109 1.00 5.14 C ATOM 497 OE1 GLU A 32 69.043 7.668 -12.417 1.00 5.38 O ATOM 498 OE2 GLU A 32 68.455 5.621 -12.097 1.00 5.71 O ATOM 0 H GLU A 32 65.115 8.229 -10.593 1.00 2.73 H new ATOM 0 HA GLU A 32 64.555 9.421 -13.223 1.00 2.98 H new ATOM 0 HB2 GLU A 32 66.844 8.361 -13.590 1.00 3.71 H new ATOM 0 HB3 GLU A 32 66.796 9.395 -12.176 1.00 3.71 H new ATOM 0 HG2 GLU A 32 66.801 7.573 -10.666 1.00 4.48 H new ATOM 0 HG3 GLU A 32 66.109 6.465 -11.835 1.00 4.48 H new ATOM 505 N ASP A 33 65.170 6.487 -14.006 1.00 2.13 N ATOM 506 CA ASP A 33 64.661 5.309 -14.765 1.00 2.25 C ATOM 507 C ASP A 33 65.069 4.011 -14.063 1.00 1.67 C ATOM 508 O ASP A 33 65.192 2.972 -14.680 1.00 2.00 O ATOM 509 CB ASP A 33 65.320 5.410 -16.141 1.00 3.20 C ATOM 510 CG ASP A 33 64.549 4.546 -17.141 1.00 3.87 C ATOM 511 OD1 ASP A 33 64.447 3.353 -16.908 1.00 4.49 O ATOM 512 OD2 ASP A 33 64.074 5.092 -18.122 1.00 4.16 O ATOM 0 H ASP A 33 66.186 6.565 -13.951 1.00 2.13 H new ATOM 0 HA ASP A 33 63.573 5.300 -14.836 1.00 2.25 H new ATOM 0 HB2 ASP A 33 65.333 6.448 -16.475 1.00 3.20 H new ATOM 0 HB3 ASP A 33 66.358 5.081 -16.084 1.00 3.20 H new ATOM 517 N GLY A 34 65.280 4.064 -12.776 1.00 1.10 N ATOM 518 CA GLY A 34 65.679 2.835 -12.032 1.00 1.18 C ATOM 519 C GLY A 34 65.881 3.176 -10.556 1.00 0.92 C ATOM 520 O GLY A 34 66.745 2.633 -9.895 1.00 1.03 O ATOM 0 H GLY A 34 65.193 4.906 -12.207 1.00 1.10 H new ATOM 0 HA2 GLY A 34 64.912 2.068 -12.137 1.00 1.18 H new ATOM 0 HA3 GLY A 34 66.598 2.426 -12.451 1.00 1.18 H new ATOM 524 N CYS A 35 65.090 4.069 -10.035 1.00 0.78 N ATOM 525 CA CYS A 35 65.227 4.449 -8.599 1.00 0.68 C ATOM 526 C CYS A 35 63.843 4.572 -7.960 1.00 0.69 C ATOM 527 O CYS A 35 62.847 4.726 -8.641 1.00 0.89 O ATOM 528 CB CYS A 35 65.935 5.804 -8.610 1.00 0.78 C ATOM 529 SG CYS A 35 67.693 5.563 -8.966 1.00 1.27 S ATOM 0 H CYS A 35 64.351 4.555 -10.542 1.00 0.78 H new ATOM 0 HA CYS A 35 65.783 3.708 -8.024 1.00 0.68 H new ATOM 0 HB2 CYS A 35 65.487 6.454 -9.361 1.00 0.78 H new ATOM 0 HB3 CYS A 35 65.813 6.298 -7.646 1.00 0.78 H new ATOM 0 HG CYS A 35 67.887 4.350 -9.392 1.00 1.27 H new ATOM 535 N ILE A 36 63.766 4.507 -6.660 1.00 0.57 N ATOM 536 CA ILE A 36 62.438 4.621 -5.991 1.00 0.57 C ATOM 537 C ILE A 36 62.356 5.927 -5.200 1.00 0.50 C ATOM 538 O ILE A 36 63.349 6.587 -4.964 1.00 0.60 O ATOM 539 CB ILE A 36 62.358 3.420 -5.051 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.370 3.594 -3.917 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.679 2.141 -5.824 1.00 0.72 C ATOM 542 CD1 ILE A 36 63.223 2.442 -2.921 1.00 0.75 C ATOM 0 H ILE A 36 64.561 4.380 -6.033 1.00 0.57 H new ATOM 0 HA ILE A 36 61.617 4.630 -6.707 1.00 0.57 H new ATOM 0 HB ILE A 36 61.352 3.351 -4.637 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.383 3.614 -4.319 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.208 4.547 -3.414 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.621 1.285 -5.151 1.00 0.72 H new ATOM 0 HG22 ILE A 36 61.960 2.015 -6.634 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.685 2.209 -6.239 1.00 0.72 H new ATOM 0 HD11 ILE A 36 63.944 2.566 -2.113 1.00 0.75 H new ATOM 0 HD12 ILE A 36 62.213 2.443 -2.510 1.00 0.75 H new ATOM 0 HD13 ILE A 36 63.407 1.496 -3.430 1.00 0.75 H new ATOM 554 N SER A 37 61.179 6.303 -4.785 1.00 0.54 N ATOM 555 CA SER A 37 61.032 7.565 -4.005 1.00 0.50 C ATOM 556 C SER A 37 61.310 7.298 -2.525 1.00 0.48 C ATOM 557 O SER A 37 60.683 6.460 -1.908 1.00 0.60 O ATOM 558 CB SER A 37 59.581 7.992 -4.214 1.00 0.55 C ATOM 559 OG SER A 37 59.456 9.383 -3.946 1.00 1.02 O ATOM 0 H SER A 37 60.312 5.792 -4.952 1.00 0.54 H new ATOM 0 HA SER A 37 61.730 8.338 -4.326 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.271 7.778 -5.237 1.00 0.55 H new ATOM 0 HB3 SER A 37 58.924 7.423 -3.556 1.00 0.55 H new ATOM 0 HG SER A 37 58.526 9.660 -4.081 1.00 1.02 H new ATOM 565 N THR A 38 62.247 8.004 -1.951 1.00 0.48 N ATOM 566 CA THR A 38 62.569 7.789 -0.509 1.00 0.53 C ATOM 567 C THR A 38 61.282 7.614 0.301 1.00 0.53 C ATOM 568 O THR A 38 61.217 6.819 1.217 1.00 0.59 O ATOM 569 CB THR A 38 63.310 9.054 -0.076 1.00 0.64 C ATOM 570 OG1 THR A 38 62.636 10.195 -0.589 1.00 0.62 O ATOM 571 CG2 THR A 38 64.741 9.020 -0.614 1.00 0.85 C ATOM 0 H THR A 38 62.804 8.720 -2.417 1.00 0.48 H new ATOM 0 HA THR A 38 63.167 6.892 -0.349 1.00 0.53 H new ATOM 0 HB THR A 38 63.335 9.105 1.013 1.00 0.64 H new ATOM 0 HG1 THR A 38 62.880 10.324 -1.529 1.00 0.62 H new ATOM 0 HG21 THR A 38 65.268 9.923 -0.304 1.00 0.85 H new ATOM 0 HG22 THR A 38 65.257 8.145 -0.219 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.719 8.968 -1.703 1.00 0.85 H new ATOM 579 N LYS A 39 60.255 8.346 -0.033 1.00 0.60 N ATOM 580 CA LYS A 39 58.973 8.216 0.718 1.00 0.73 C ATOM 581 C LYS A 39 58.459 6.777 0.627 1.00 0.66 C ATOM 582 O LYS A 39 57.937 6.232 1.579 1.00 0.87 O ATOM 583 CB LYS A 39 58.008 9.179 0.027 1.00 0.90 C ATOM 584 CG LYS A 39 58.571 10.601 0.098 1.00 1.78 C ATOM 585 CD LYS A 39 57.480 11.602 -0.286 1.00 2.12 C ATOM 586 CE LYS A 39 58.032 12.583 -1.322 1.00 2.70 C ATOM 587 NZ LYS A 39 58.826 13.566 -0.536 1.00 2.96 N ATOM 0 H LYS A 39 60.247 9.027 -0.792 1.00 0.60 H new ATOM 0 HA LYS A 39 59.085 8.448 1.777 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.865 8.884 -1.013 1.00 0.90 H new ATOM 0 HB3 LYS A 39 57.030 9.139 0.507 1.00 0.90 H new ATOM 0 HG2 LYS A 39 58.933 10.810 1.105 1.00 1.78 H new ATOM 0 HG3 LYS A 39 59.423 10.700 -0.574 1.00 1.78 H new ATOM 0 HD2 LYS A 39 56.615 11.076 -0.691 1.00 2.12 H new ATOM 0 HD3 LYS A 39 57.140 12.142 0.597 1.00 2.12 H new ATOM 0 HE2 LYS A 39 58.653 12.072 -2.058 1.00 2.70 H new ATOM 0 HE3 LYS A 39 57.227 13.073 -1.870 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 59.237 14.273 -1.178 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 58.207 14.042 0.152 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 59.589 13.072 -0.031 1.00 2.96 H new ATOM 601 N GLU A 40 58.608 6.156 -0.511 1.00 0.52 N ATOM 602 CA GLU A 40 58.133 4.751 -0.662 1.00 0.56 C ATOM 603 C GLU A 40 59.179 3.787 -0.096 1.00 0.52 C ATOM 604 O GLU A 40 58.865 2.693 0.329 1.00 0.59 O ATOM 605 CB GLU A 40 57.971 4.545 -2.168 1.00 0.71 C ATOM 606 CG GLU A 40 56.879 5.475 -2.699 1.00 1.06 C ATOM 607 CD GLU A 40 56.811 5.368 -4.222 1.00 1.41 C ATOM 608 OE1 GLU A 40 56.182 4.441 -4.705 1.00 2.23 O ATOM 609 OE2 GLU A 40 57.392 6.215 -4.882 1.00 1.60 O ATOM 0 H GLU A 40 59.038 6.561 -1.343 1.00 0.52 H new ATOM 0 HA GLU A 40 57.201 4.566 -0.127 1.00 0.56 H new ATOM 0 HB2 GLU A 40 58.914 4.747 -2.676 1.00 0.71 H new ATOM 0 HB3 GLU A 40 57.712 3.507 -2.377 1.00 0.71 H new ATOM 0 HG2 GLU A 40 55.916 5.209 -2.262 1.00 1.06 H new ATOM 0 HG3 GLU A 40 57.089 6.504 -2.406 1.00 1.06 H new ATOM 616 N LEU A 41 60.421 4.188 -0.085 1.00 0.51 N ATOM 617 CA LEU A 41 61.491 3.301 0.454 1.00 0.54 C ATOM 618 C LEU A 41 61.021 2.625 1.746 1.00 0.56 C ATOM 619 O LEU A 41 61.477 1.556 2.100 1.00 0.70 O ATOM 620 CB LEU A 41 62.668 4.236 0.736 1.00 0.62 C ATOM 621 CG LEU A 41 63.840 3.429 1.296 1.00 0.64 C ATOM 622 CD1 LEU A 41 64.455 2.582 0.182 1.00 1.18 C ATOM 623 CD2 LEU A 41 64.898 4.387 1.850 1.00 1.40 C ATOM 0 H LEU A 41 60.742 5.094 -0.427 1.00 0.51 H new ATOM 0 HA LEU A 41 61.757 2.504 -0.240 1.00 0.54 H new ATOM 0 HB2 LEU A 41 62.968 4.746 -0.180 1.00 0.62 H new ATOM 0 HB3 LEU A 41 62.371 5.007 1.447 1.00 0.62 H new ATOM 0 HG LEU A 41 63.484 2.777 2.094 1.00 0.64 H new ATOM 0 HD11 LEU A 41 65.290 2.007 0.581 1.00 1.18 H new ATOM 0 HD12 LEU A 41 63.702 1.901 -0.215 1.00 1.18 H new ATOM 0 HD13 LEU A 41 64.812 3.234 -0.616 1.00 1.18 H new ATOM 0 HD21 LEU A 41 65.734 3.814 2.250 1.00 1.40 H new ATOM 0 HD22 LEU A 41 65.253 5.038 1.051 1.00 1.40 H new ATOM 0 HD23 LEU A 41 64.461 4.992 2.644 1.00 1.40 H new ATOM 635 N GLY A 42 60.113 3.241 2.454 1.00 0.57 N ATOM 636 CA GLY A 42 59.618 2.634 3.721 1.00 0.60 C ATOM 637 C GLY A 42 58.941 1.296 3.421 1.00 0.55 C ATOM 638 O GLY A 42 59.472 0.242 3.708 1.00 0.57 O ATOM 0 H GLY A 42 59.693 4.138 2.209 1.00 0.57 H new ATOM 0 HA2 GLY A 42 60.447 2.486 4.413 1.00 0.60 H new ATOM 0 HA3 GLY A 42 58.913 3.308 4.208 1.00 0.60 H new ATOM 642 N LYS A 43 57.771 1.329 2.846 1.00 0.57 N ATOM 643 CA LYS A 43 57.060 0.057 2.529 1.00 0.58 C ATOM 644 C LYS A 43 58.001 -0.912 1.807 1.00 0.56 C ATOM 645 O LYS A 43 57.817 -2.111 1.841 1.00 0.60 O ATOM 646 CB LYS A 43 55.905 0.467 1.614 1.00 0.65 C ATOM 647 CG LYS A 43 56.452 0.841 0.236 1.00 0.99 C ATOM 648 CD LYS A 43 55.769 2.120 -0.255 1.00 1.28 C ATOM 649 CE LYS A 43 54.755 1.771 -1.346 1.00 1.53 C ATOM 650 NZ LYS A 43 53.423 1.969 -0.710 1.00 1.86 N ATOM 0 H LYS A 43 57.276 2.181 2.582 1.00 0.57 H new ATOM 0 HA LYS A 43 56.709 -0.454 3.425 1.00 0.58 H new ATOM 0 HB2 LYS A 43 55.191 -0.352 1.523 1.00 0.65 H new ATOM 0 HB3 LYS A 43 55.368 1.312 2.045 1.00 0.65 H new ATOM 0 HG2 LYS A 43 57.531 0.990 0.289 1.00 0.99 H new ATOM 0 HG3 LYS A 43 56.277 0.029 -0.469 1.00 0.99 H new ATOM 0 HD2 LYS A 43 55.269 2.619 0.575 1.00 1.28 H new ATOM 0 HD3 LYS A 43 56.513 2.816 -0.644 1.00 1.28 H new ATOM 0 HE2 LYS A 43 54.876 2.414 -2.218 1.00 1.53 H new ATOM 0 HE3 LYS A 43 54.881 0.744 -1.688 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 52.674 1.749 -1.397 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 53.334 1.339 0.113 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 53.329 2.958 -0.401 1.00 1.86 H new ATOM 664 N VAL A 44 59.011 -0.400 1.156 1.00 0.54 N ATOM 665 CA VAL A 44 59.964 -1.295 0.435 1.00 0.56 C ATOM 666 C VAL A 44 60.756 -2.137 1.442 1.00 0.59 C ATOM 667 O VAL A 44 61.031 -3.297 1.213 1.00 0.57 O ATOM 668 CB VAL A 44 60.888 -0.347 -0.337 1.00 0.59 C ATOM 669 CG1 VAL A 44 62.208 -1.049 -0.662 1.00 1.36 C ATOM 670 CG2 VAL A 44 60.204 0.070 -1.640 1.00 1.36 C ATOM 0 H VAL A 44 59.218 0.597 1.092 1.00 0.54 H new ATOM 0 HA VAL A 44 59.460 -1.995 -0.231 1.00 0.56 H new ATOM 0 HB VAL A 44 61.093 0.532 0.275 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.857 -0.367 -1.211 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.698 -1.350 0.264 1.00 1.36 H new ATOM 0 HG13 VAL A 44 62.011 -1.931 -1.271 1.00 1.36 H new ATOM 0 HG21 VAL A 44 60.857 0.745 -2.194 1.00 1.36 H new ATOM 0 HG22 VAL A 44 60.001 -0.815 -2.243 1.00 1.36 H new ATOM 0 HG23 VAL A 44 59.267 0.577 -1.413 1.00 1.36 H new ATOM 680 N MET A 45 61.121 -1.561 2.554 1.00 0.74 N ATOM 681 CA MET A 45 61.892 -2.330 3.572 1.00 0.84 C ATOM 682 C MET A 45 60.939 -3.170 4.428 1.00 0.86 C ATOM 683 O MET A 45 61.243 -4.287 4.798 1.00 0.89 O ATOM 684 CB MET A 45 62.589 -1.271 4.426 1.00 0.96 C ATOM 685 CG MET A 45 63.870 -0.813 3.728 1.00 1.12 C ATOM 686 SD MET A 45 65.307 -1.405 4.656 1.00 1.48 S ATOM 687 CE MET A 45 65.855 0.203 5.281 1.00 0.73 C ATOM 0 H MET A 45 60.919 -0.592 2.802 1.00 0.74 H new ATOM 0 HA MET A 45 62.605 -3.019 3.119 1.00 0.84 H new ATOM 0 HB2 MET A 45 61.925 -0.421 4.584 1.00 0.96 H new ATOM 0 HB3 MET A 45 62.824 -1.679 5.409 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.899 -1.197 2.708 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.891 0.275 3.660 1.00 1.12 H new ATOM 0 HE1 MET A 45 66.748 0.071 5.892 1.00 0.73 H new ATOM 0 HE2 MET A 45 66.084 0.861 4.442 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.064 0.647 5.885 1.00 0.73 H new ATOM 697 N ARG A 46 59.789 -2.641 4.745 1.00 0.94 N ATOM 698 CA ARG A 46 58.817 -3.408 5.576 1.00 1.04 C ATOM 699 C ARG A 46 58.266 -4.596 4.785 1.00 1.00 C ATOM 700 O ARG A 46 57.990 -5.645 5.333 1.00 1.04 O ATOM 701 CB ARG A 46 57.700 -2.414 5.896 1.00 1.21 C ATOM 702 CG ARG A 46 58.298 -1.169 6.553 1.00 1.04 C ATOM 703 CD ARG A 46 57.522 -0.845 7.831 1.00 1.77 C ATOM 704 NE ARG A 46 58.357 0.163 8.541 1.00 2.29 N ATOM 705 CZ ARG A 46 58.172 1.436 8.318 1.00 2.76 C ATOM 706 NH1 ARG A 46 57.187 2.063 8.900 1.00 3.10 N ATOM 707 NH2 ARG A 46 58.970 2.079 7.512 1.00 3.45 N ATOM 0 H ARG A 46 59.480 -1.710 4.464 1.00 0.94 H new ATOM 0 HA ARG A 46 59.275 -3.813 6.479 1.00 1.04 H new ATOM 0 HB2 ARG A 46 57.172 -2.138 4.983 1.00 1.21 H new ATOM 0 HB3 ARG A 46 56.969 -2.874 6.561 1.00 1.21 H new ATOM 0 HG2 ARG A 46 59.350 -1.337 6.786 1.00 1.04 H new ATOM 0 HG3 ARG A 46 58.255 -0.325 5.865 1.00 1.04 H new ATOM 0 HD2 ARG A 46 56.533 -0.448 7.603 1.00 1.77 H new ATOM 0 HD3 ARG A 46 57.375 -1.736 8.441 1.00 1.77 H new ATOM 0 HE ARG A 46 59.073 -0.141 9.201 1.00 2.29 H new ATOM 0 HH11 ARG A 46 56.562 1.559 9.529 1.00 3.10 H new ATOM 0 HH12 ARG A 46 57.042 3.058 8.726 1.00 3.10 H new ATOM 0 HH21 ARG A 46 59.739 1.587 7.056 1.00 3.45 H new ATOM 0 HH22 ARG A 46 58.826 3.074 7.338 1.00 3.45 H new ATOM 721 N MET A 47 58.107 -4.442 3.499 1.00 0.98 N ATOM 722 CA MET A 47 57.578 -5.565 2.674 1.00 1.04 C ATOM 723 C MET A 47 58.712 -6.523 2.314 1.00 0.99 C ATOM 724 O MET A 47 58.491 -7.656 1.934 1.00 1.07 O ATOM 725 CB MET A 47 57.012 -4.904 1.416 1.00 1.19 C ATOM 726 CG MET A 47 55.760 -4.104 1.779 1.00 1.37 C ATOM 727 SD MET A 47 55.492 -2.807 0.544 1.00 1.89 S ATOM 728 CE MET A 47 55.615 -3.861 -0.922 1.00 1.30 C ATOM 0 H MET A 47 58.320 -3.588 2.984 1.00 0.98 H new ATOM 0 HA MET A 47 56.821 -6.147 3.200 1.00 1.04 H new ATOM 0 HB2 MET A 47 57.759 -4.248 0.970 1.00 1.19 H new ATOM 0 HB3 MET A 47 56.769 -5.662 0.672 1.00 1.19 H new ATOM 0 HG2 MET A 47 54.894 -4.764 1.822 1.00 1.37 H new ATOM 0 HG3 MET A 47 55.873 -3.661 2.768 1.00 1.37 H new ATOM 0 HE1 MET A 47 55.050 -3.414 -1.740 1.00 1.30 H new ATOM 0 HE2 MET A 47 56.661 -3.958 -1.214 1.00 1.30 H new ATOM 0 HE3 MET A 47 55.208 -4.847 -0.697 1.00 1.30 H new ATOM 738 N LEU A 48 59.929 -6.073 2.437 1.00 0.93 N ATOM 739 CA LEU A 48 61.088 -6.947 2.111 1.00 0.98 C ATOM 740 C LEU A 48 61.616 -7.598 3.395 1.00 1.32 C ATOM 741 O LEU A 48 62.078 -8.721 3.389 1.00 1.80 O ATOM 742 CB LEU A 48 62.117 -5.992 1.486 1.00 1.21 C ATOM 743 CG LEU A 48 63.548 -6.509 1.690 1.00 1.28 C ATOM 744 CD1 LEU A 48 64.006 -6.200 3.116 1.00 2.11 C ATOM 745 CD2 LEU A 48 63.600 -8.022 1.447 1.00 1.86 C ATOM 0 H LEU A 48 60.171 -5.133 2.751 1.00 0.93 H new ATOM 0 HA LEU A 48 60.843 -7.765 1.433 1.00 0.98 H new ATOM 0 HB2 LEU A 48 61.915 -5.882 0.420 1.00 1.21 H new ATOM 0 HB3 LEU A 48 62.018 -5.003 1.933 1.00 1.21 H new ATOM 0 HG LEU A 48 64.211 -6.013 0.981 1.00 1.28 H new ATOM 0 HD11 LEU A 48 65.022 -6.568 3.260 1.00 2.11 H new ATOM 0 HD12 LEU A 48 63.983 -5.123 3.280 1.00 2.11 H new ATOM 0 HD13 LEU A 48 63.339 -6.689 3.826 1.00 2.11 H new ATOM 0 HD21 LEU A 48 64.619 -8.379 1.594 1.00 1.86 H new ATOM 0 HD22 LEU A 48 62.934 -8.526 2.147 1.00 1.86 H new ATOM 0 HD23 LEU A 48 63.284 -8.238 0.426 1.00 1.86 H new ATOM 757 N GLY A 49 61.540 -6.903 4.498 1.00 1.36 N ATOM 758 CA GLY A 49 62.032 -7.488 5.779 1.00 1.95 C ATOM 759 C GLY A 49 62.204 -6.381 6.821 1.00 1.43 C ATOM 760 O GLY A 49 61.500 -6.332 7.811 1.00 1.92 O ATOM 0 H GLY A 49 61.160 -5.959 4.568 1.00 1.36 H new ATOM 0 HA2 GLY A 49 61.327 -8.236 6.142 1.00 1.95 H new ATOM 0 HA3 GLY A 49 62.982 -7.997 5.616 1.00 1.95 H new ATOM 764 N GLN A 50 63.136 -5.491 6.610 1.00 1.21 N ATOM 765 CA GLN A 50 63.353 -4.391 7.595 1.00 1.01 C ATOM 766 C GLN A 50 62.035 -3.662 7.874 1.00 1.02 C ATOM 767 O GLN A 50 61.287 -3.345 6.971 1.00 1.23 O ATOM 768 CB GLN A 50 64.355 -3.450 6.924 1.00 1.43 C ATOM 769 CG GLN A 50 65.628 -3.371 7.770 1.00 1.58 C ATOM 770 CD GLN A 50 66.386 -4.696 7.675 1.00 2.45 C ATOM 771 OE1 GLN A 50 65.932 -5.625 7.039 1.00 3.08 O ATOM 772 NE2 GLN A 50 67.533 -4.823 8.285 1.00 3.14 N ATOM 0 H GLN A 50 63.756 -5.477 5.800 1.00 1.21 H new ATOM 0 HA GLN A 50 63.719 -4.761 8.553 1.00 1.01 H new ATOM 0 HB2 GLN A 50 64.593 -3.809 5.923 1.00 1.43 H new ATOM 0 HB3 GLN A 50 63.919 -2.458 6.811 1.00 1.43 H new ATOM 0 HG2 GLN A 50 66.259 -2.553 7.422 1.00 1.58 H new ATOM 0 HG3 GLN A 50 65.375 -3.158 8.809 1.00 1.58 H new ATOM 0 HE21 GLN A 50 67.915 -4.043 8.820 1.00 3.14 H new ATOM 0 HE22 GLN A 50 68.047 -5.702 8.227 1.00 3.14 H new ATOM 781 N ASN A 51 61.746 -3.394 9.118 1.00 0.98 N ATOM 782 CA ASN A 51 60.476 -2.686 9.453 1.00 1.08 C ATOM 783 C ASN A 51 60.756 -1.522 10.407 1.00 0.93 C ATOM 784 O ASN A 51 60.162 -1.427 11.463 1.00 1.15 O ATOM 785 CB ASN A 51 59.603 -3.740 10.134 1.00 1.52 C ATOM 786 CG ASN A 51 60.207 -4.108 11.490 1.00 1.82 C ATOM 787 OD1 ASN A 51 61.401 -4.001 11.685 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.427 -4.541 12.443 1.00 2.47 N ATOM 0 H ASN A 51 62.333 -3.634 9.917 1.00 0.98 H new ATOM 0 HA ASN A 51 59.993 -2.265 8.572 1.00 1.08 H new ATOM 0 HB2 ASN A 51 58.591 -3.358 10.267 1.00 1.52 H new ATOM 0 HB3 ASN A 51 59.529 -4.627 9.505 1.00 1.52 H new ATOM 0 HD21 ASN A 51 59.820 -4.789 13.351 1.00 2.47 H new ATOM 0 HD22 ASN A 51 58.424 -4.631 12.280 1.00 2.47 H new ATOM 795 N PRO A 52 61.658 -0.671 9.997 1.00 0.72 N ATOM 796 CA PRO A 52 62.028 0.505 10.822 1.00 0.80 C ATOM 797 C PRO A 52 60.914 1.554 10.785 1.00 0.80 C ATOM 798 O PRO A 52 59.784 1.261 10.448 1.00 0.80 O ATOM 799 CB PRO A 52 63.292 1.030 10.147 1.00 0.85 C ATOM 800 CG PRO A 52 63.203 0.555 8.730 1.00 0.79 C ATOM 801 CD PRO A 52 62.411 -0.726 8.740 1.00 0.71 C ATOM 0 HA PRO A 52 62.181 0.262 11.873 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.342 2.118 10.196 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.188 0.647 10.636 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.717 1.303 8.103 1.00 0.79 H new ATOM 0 HG3 PRO A 52 64.198 0.389 8.316 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.745 -0.790 7.879 1.00 0.71 H new ATOM 0 HD3 PRO A 52 63.063 -1.598 8.704 1.00 0.71 H new ATOM 809 N THR A 53 61.223 2.775 11.128 1.00 0.87 N ATOM 810 CA THR A 53 60.179 3.840 11.111 1.00 0.92 C ATOM 811 C THR A 53 60.368 4.745 9.891 1.00 0.82 C ATOM 812 O THR A 53 61.438 4.799 9.317 1.00 0.76 O ATOM 813 CB THR A 53 60.394 4.629 12.405 1.00 1.08 C ATOM 814 OG1 THR A 53 61.682 4.336 12.930 1.00 1.26 O ATOM 815 CG2 THR A 53 59.323 4.242 13.425 1.00 1.54 C ATOM 0 H THR A 53 62.151 3.081 11.419 1.00 0.87 H new ATOM 0 HA THR A 53 59.171 3.430 11.049 1.00 0.92 H new ATOM 0 HB THR A 53 60.323 5.696 12.196 1.00 1.08 H new ATOM 0 HG1 THR A 53 61.821 4.842 13.758 1.00 1.26 H new ATOM 0 HG21 THR A 53 59.477 4.804 14.346 1.00 1.54 H new ATOM 0 HG22 THR A 53 58.337 4.470 13.021 1.00 1.54 H new ATOM 0 HG23 THR A 53 59.390 3.175 13.636 1.00 1.54 H new ATOM 823 N PRO A 54 59.314 5.427 9.537 1.00 0.82 N ATOM 824 CA PRO A 54 59.353 6.343 8.372 1.00 0.75 C ATOM 825 C PRO A 54 60.130 7.617 8.718 1.00 0.73 C ATOM 826 O PRO A 54 60.781 8.206 7.878 1.00 0.69 O ATOM 827 CB PRO A 54 57.882 6.659 8.116 1.00 0.83 C ATOM 828 CG PRO A 54 57.203 6.446 9.433 1.00 0.94 C ATOM 829 CD PRO A 54 57.998 5.408 10.184 1.00 0.93 C ATOM 0 HA PRO A 54 59.850 5.910 7.504 1.00 0.75 H new ATOM 0 HB2 PRO A 54 57.754 7.684 7.767 1.00 0.83 H new ATOM 0 HB3 PRO A 54 57.466 6.007 7.348 1.00 0.83 H new ATOM 0 HG2 PRO A 54 57.157 7.378 9.997 1.00 0.94 H new ATOM 0 HG3 PRO A 54 56.176 6.112 9.286 1.00 0.94 H new ATOM 0 HD2 PRO A 54 58.071 5.652 11.244 1.00 0.93 H new ATOM 0 HD3 PRO A 54 57.534 4.424 10.115 1.00 0.93 H new ATOM 837 N GLU A 55 60.064 8.046 9.948 1.00 0.85 N ATOM 838 CA GLU A 55 60.796 9.282 10.348 1.00 0.87 C ATOM 839 C GLU A 55 62.308 9.048 10.289 1.00 0.84 C ATOM 840 O GLU A 55 63.056 9.879 9.811 1.00 0.82 O ATOM 841 CB GLU A 55 60.348 9.559 11.782 1.00 1.02 C ATOM 842 CG GLU A 55 58.946 10.172 11.769 1.00 1.48 C ATOM 843 CD GLU A 55 58.158 9.672 12.981 1.00 2.02 C ATOM 844 OE1 GLU A 55 58.451 8.582 13.445 1.00 2.57 O ATOM 845 OE2 GLU A 55 57.276 10.388 13.427 1.00 2.53 O ATOM 0 H GLU A 55 59.535 7.594 10.694 1.00 0.85 H new ATOM 0 HA GLU A 55 60.583 10.121 9.686 1.00 0.87 H new ATOM 0 HB2 GLU A 55 60.347 8.634 12.359 1.00 1.02 H new ATOM 0 HB3 GLU A 55 61.049 10.237 12.269 1.00 1.02 H new ATOM 0 HG2 GLU A 55 59.013 11.260 11.789 1.00 1.48 H new ATOM 0 HG3 GLU A 55 58.428 9.902 10.849 1.00 1.48 H new ATOM 852 N GLU A 56 62.766 7.927 10.773 1.00 0.88 N ATOM 853 CA GLU A 56 64.230 7.646 10.745 1.00 0.91 C ATOM 854 C GLU A 56 64.738 7.634 9.301 1.00 0.80 C ATOM 855 O GLU A 56 65.825 8.094 9.010 1.00 0.81 O ATOM 856 CB GLU A 56 64.383 6.262 11.377 1.00 1.00 C ATOM 857 CG GLU A 56 64.189 6.367 12.892 1.00 1.44 C ATOM 858 CD GLU A 56 65.240 7.313 13.477 1.00 1.39 C ATOM 859 OE1 GLU A 56 64.971 8.501 13.535 1.00 1.79 O ATOM 860 OE2 GLU A 56 66.296 6.832 13.855 1.00 2.00 O ATOM 0 H GLU A 56 62.191 7.193 11.187 1.00 0.88 H new ATOM 0 HA GLU A 56 64.805 8.403 11.279 1.00 0.91 H new ATOM 0 HB2 GLU A 56 63.651 5.574 10.953 1.00 1.00 H new ATOM 0 HB3 GLU A 56 65.369 5.856 11.153 1.00 1.00 H new ATOM 0 HG2 GLU A 56 63.188 6.735 13.116 1.00 1.44 H new ATOM 0 HG3 GLU A 56 64.276 5.382 13.350 1.00 1.44 H new ATOM 867 N LEU A 57 63.959 7.113 8.392 1.00 0.75 N ATOM 868 CA LEU A 57 64.398 7.072 6.967 1.00 0.70 C ATOM 869 C LEU A 57 64.586 8.492 6.428 1.00 0.67 C ATOM 870 O LEU A 57 65.685 8.909 6.122 1.00 0.71 O ATOM 871 CB LEU A 57 63.265 6.362 6.224 1.00 0.69 C ATOM 872 CG LEU A 57 63.749 4.995 5.742 1.00 1.00 C ATOM 873 CD1 LEU A 57 64.072 4.111 6.948 1.00 1.51 C ATOM 874 CD2 LEU A 57 62.652 4.333 4.904 1.00 1.41 C ATOM 0 H LEU A 57 63.038 6.714 8.574 1.00 0.75 H new ATOM 0 HA LEU A 57 65.352 6.559 6.844 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.403 6.244 6.881 1.00 0.69 H new ATOM 0 HB3 LEU A 57 62.939 6.964 5.376 1.00 0.69 H new ATOM 0 HG LEU A 57 64.646 5.121 5.135 1.00 1.00 H new ATOM 0 HD11 LEU A 57 64.417 3.136 6.603 1.00 1.51 H new ATOM 0 HD12 LEU A 57 64.853 4.582 7.545 1.00 1.51 H new ATOM 0 HD13 LEU A 57 63.177 3.984 7.556 1.00 1.51 H new ATOM 0 HD21 LEU A 57 62.996 3.358 4.559 1.00 1.41 H new ATOM 0 HD22 LEU A 57 61.756 4.208 5.511 1.00 1.41 H new ATOM 0 HD23 LEU A 57 62.422 4.961 4.044 1.00 1.41 H new ATOM 886 N GLN A 58 63.520 9.236 6.308 1.00 0.68 N ATOM 887 CA GLN A 58 63.634 10.629 5.788 1.00 0.72 C ATOM 888 C GLN A 58 64.855 11.323 6.398 1.00 0.71 C ATOM 889 O GLN A 58 65.490 12.148 5.771 1.00 0.79 O ATOM 890 CB GLN A 58 62.346 11.322 6.232 1.00 0.79 C ATOM 891 CG GLN A 58 61.973 12.405 5.218 1.00 1.09 C ATOM 892 CD GLN A 58 61.361 11.754 3.977 1.00 1.67 C ATOM 893 OE1 GLN A 58 60.423 10.987 4.079 1.00 2.37 O ATOM 894 NE2 GLN A 58 61.853 12.029 2.800 1.00 2.20 N ATOM 0 H GLN A 58 62.574 8.939 6.548 1.00 0.68 H new ATOM 0 HA GLN A 58 63.761 10.658 4.706 1.00 0.72 H new ATOM 0 HB2 GLN A 58 61.539 10.594 6.316 1.00 0.79 H new ATOM 0 HB3 GLN A 58 62.480 11.764 7.219 1.00 0.79 H new ATOM 0 HG2 GLN A 58 61.264 13.105 5.661 1.00 1.09 H new ATOM 0 HG3 GLN A 58 62.857 12.979 4.942 1.00 1.09 H new ATOM 0 HE21 GLN A 58 62.640 12.672 2.714 1.00 2.20 H new ATOM 0 HE22 GLN A 58 61.451 11.601 1.966 1.00 2.20 H new ATOM 903 N GLU A 59 65.187 10.994 7.616 1.00 0.70 N ATOM 904 CA GLU A 59 66.368 11.633 8.264 1.00 0.72 C ATOM 905 C GLU A 59 67.663 11.069 7.674 1.00 0.73 C ATOM 906 O GLU A 59 68.537 11.802 7.255 1.00 0.75 O ATOM 907 CB GLU A 59 66.251 11.270 9.745 1.00 0.75 C ATOM 908 CG GLU A 59 65.513 12.384 10.488 1.00 1.37 C ATOM 909 CD GLU A 59 66.425 13.607 10.609 1.00 1.66 C ATOM 910 OE1 GLU A 59 67.524 13.454 11.115 1.00 2.02 O ATOM 911 OE2 GLU A 59 66.007 14.676 10.195 1.00 2.42 O ATOM 0 H GLU A 59 64.693 10.311 8.190 1.00 0.70 H new ATOM 0 HA GLU A 59 66.392 12.712 8.109 1.00 0.72 H new ATOM 0 HB2 GLU A 59 65.716 10.327 9.858 1.00 0.75 H new ATOM 0 HB3 GLU A 59 67.243 11.127 10.174 1.00 0.75 H new ATOM 0 HG2 GLU A 59 64.600 12.649 9.954 1.00 1.37 H new ATOM 0 HG3 GLU A 59 65.215 12.040 11.478 1.00 1.37 H new ATOM 918 N MET A 60 67.792 9.771 7.636 1.00 0.79 N ATOM 919 CA MET A 60 69.029 9.160 7.073 1.00 0.84 C ATOM 920 C MET A 60 69.261 9.659 5.644 1.00 0.82 C ATOM 921 O MET A 60 70.307 10.189 5.324 1.00 0.96 O ATOM 922 CB MET A 60 68.764 7.654 7.078 1.00 0.93 C ATOM 923 CG MET A 60 69.077 7.084 8.461 1.00 1.27 C ATOM 924 SD MET A 60 70.240 5.706 8.297 1.00 1.65 S ATOM 925 CE MET A 60 69.267 4.727 7.128 1.00 0.97 C ATOM 0 H MET A 60 67.094 9.107 7.971 1.00 0.79 H new ATOM 0 HA MET A 60 69.917 9.420 7.649 1.00 0.84 H new ATOM 0 HB2 MET A 60 67.724 7.457 6.819 1.00 0.93 H new ATOM 0 HB3 MET A 60 69.379 7.164 6.323 1.00 0.93 H new ATOM 0 HG2 MET A 60 69.503 7.859 9.098 1.00 1.27 H new ATOM 0 HG3 MET A 60 68.160 6.744 8.942 1.00 1.27 H new ATOM 0 HE1 MET A 60 69.605 3.691 7.152 1.00 0.97 H new ATOM 0 HE2 MET A 60 68.214 4.772 7.404 1.00 0.97 H new ATOM 0 HE3 MET A 60 69.395 5.128 6.123 1.00 0.97 H new ATOM 935 N ILE A 61 68.294 9.493 4.784 1.00 0.76 N ATOM 936 CA ILE A 61 68.461 9.959 3.377 1.00 0.78 C ATOM 937 C ILE A 61 69.093 11.354 3.357 1.00 0.77 C ATOM 938 O ILE A 61 69.869 11.681 2.481 1.00 0.82 O ATOM 939 CB ILE A 61 67.043 9.995 2.802 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.609 8.575 2.431 1.00 0.90 C ATOM 941 CG2 ILE A 61 67.015 10.875 1.550 1.00 0.89 C ATOM 942 CD1 ILE A 61 65.201 8.313 2.969 1.00 0.98 C ATOM 0 H ILE A 61 67.397 9.056 4.994 1.00 0.76 H new ATOM 0 HA ILE A 61 69.116 9.309 2.797 1.00 0.78 H new ATOM 0 HB ILE A 61 66.362 10.405 3.548 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.625 8.450 1.348 1.00 0.90 H new ATOM 0 HG13 ILE A 61 67.309 7.850 2.846 1.00 0.90 H new ATOM 0 HG21 ILE A 61 66.004 10.898 1.144 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.325 11.887 1.810 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.697 10.467 0.803 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.893 7.302 2.704 1.00 0.98 H new ATOM 0 HD12 ILE A 61 65.200 8.420 4.054 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.506 9.030 2.533 1.00 0.98 H new ATOM 954 N ASP A 62 68.765 12.179 4.313 1.00 0.82 N ATOM 955 CA ASP A 62 69.347 13.552 4.345 1.00 0.90 C ATOM 956 C ASP A 62 70.834 13.489 4.700 1.00 0.85 C ATOM 957 O ASP A 62 71.606 14.355 4.336 1.00 0.91 O ATOM 958 CB ASP A 62 68.567 14.287 5.436 1.00 1.03 C ATOM 959 CG ASP A 62 68.840 15.789 5.335 1.00 1.58 C ATOM 960 OD1 ASP A 62 68.135 16.450 4.590 1.00 2.24 O ATOM 961 OD2 ASP A 62 69.749 16.253 6.003 1.00 2.06 O ATOM 0 H ASP A 62 68.120 11.963 5.073 1.00 0.82 H new ATOM 0 HA ASP A 62 69.272 14.054 3.380 1.00 0.90 H new ATOM 0 HB2 ASP A 62 67.500 14.093 5.329 1.00 1.03 H new ATOM 0 HB3 ASP A 62 68.861 13.919 6.419 1.00 1.03 H new ATOM 966 N GLU A 63 71.244 12.473 5.406 1.00 0.84 N ATOM 967 CA GLU A 63 72.683 12.357 5.783 1.00 0.91 C ATOM 968 C GLU A 63 73.426 11.481 4.772 1.00 1.01 C ATOM 969 O GLU A 63 74.552 11.756 4.406 1.00 1.32 O ATOM 970 CB GLU A 63 72.681 11.701 7.163 1.00 0.99 C ATOM 971 CG GLU A 63 71.757 12.482 8.100 1.00 1.35 C ATOM 972 CD GLU A 63 72.335 13.878 8.339 1.00 1.55 C ATOM 973 OE1 GLU A 63 72.173 14.721 7.472 1.00 2.14 O ATOM 974 OE2 GLU A 63 72.928 14.080 9.385 1.00 2.00 O ATOM 0 H GLU A 63 70.646 11.717 5.739 1.00 0.84 H new ATOM 0 HA GLU A 63 73.186 13.324 5.794 1.00 0.91 H new ATOM 0 HB2 GLU A 63 72.347 10.667 7.085 1.00 0.99 H new ATOM 0 HB3 GLU A 63 73.693 11.679 7.568 1.00 0.99 H new ATOM 0 HG2 GLU A 63 70.761 12.559 7.665 1.00 1.35 H new ATOM 0 HG3 GLU A 63 71.651 11.953 9.047 1.00 1.35 H new ATOM 981 N VAL A 64 72.806 10.428 4.316 1.00 0.92 N ATOM 982 CA VAL A 64 73.476 9.537 3.329 1.00 1.07 C ATOM 983 C VAL A 64 73.094 9.949 1.906 1.00 1.13 C ATOM 984 O VAL A 64 73.901 9.920 0.998 1.00 1.54 O ATOM 985 CB VAL A 64 72.956 8.133 3.648 1.00 1.23 C ATOM 986 CG1 VAL A 64 71.544 7.959 3.080 1.00 2.24 C ATOM 987 CG2 VAL A 64 73.887 7.091 3.025 1.00 1.42 C ATOM 0 H VAL A 64 71.863 10.146 4.585 1.00 0.92 H new ATOM 0 HA VAL A 64 74.563 9.589 3.391 1.00 1.07 H new ATOM 0 HB VAL A 64 72.927 7.999 4.729 1.00 1.23 H new ATOM 0 HG11 VAL A 64 71.180 6.958 3.310 1.00 2.24 H new ATOM 0 HG12 VAL A 64 70.879 8.699 3.526 1.00 2.24 H new ATOM 0 HG13 VAL A 64 71.567 8.097 1.999 1.00 2.24 H new ATOM 0 HG21 VAL A 64 73.517 6.091 3.252 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.918 7.230 1.944 1.00 1.42 H new ATOM 0 HG23 VAL A 64 74.890 7.208 3.434 1.00 1.42 H new ATOM 997 N ASP A 65 71.864 10.333 1.708 1.00 1.00 N ATOM 998 CA ASP A 65 71.420 10.747 0.345 1.00 1.14 C ATOM 999 C ASP A 65 71.203 12.263 0.298 1.00 1.45 C ATOM 1000 O ASP A 65 70.287 12.747 -0.338 1.00 1.74 O ATOM 1001 CB ASP A 65 70.100 10.010 0.117 1.00 1.21 C ATOM 1002 CG ASP A 65 70.370 8.699 -0.624 1.00 2.09 C ATOM 1003 OD1 ASP A 65 71.182 8.712 -1.534 1.00 2.63 O ATOM 1004 OD2 ASP A 65 69.758 7.704 -0.269 1.00 2.83 O ATOM 0 H ASP A 65 71.146 10.379 2.431 1.00 1.00 H new ATOM 0 HA ASP A 65 72.158 10.507 -0.420 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.615 9.807 1.072 1.00 1.21 H new ATOM 0 HB3 ASP A 65 69.418 10.633 -0.461 1.00 1.21 H new ATOM 1043 N SER A 69 68.381 13.673 -4.167 1.00 1.42 N ATOM 1044 CA SER A 69 67.145 14.301 -4.717 1.00 1.79 C ATOM 1045 C SER A 69 65.904 13.649 -4.101 1.00 1.42 C ATOM 1046 O SER A 69 64.802 13.811 -4.586 1.00 1.97 O ATOM 1047 CB SER A 69 67.202 14.035 -6.220 1.00 2.79 C ATOM 1048 OG SER A 69 66.710 15.171 -6.918 1.00 3.72 O ATOM 0 HA SER A 69 67.087 15.367 -4.495 1.00 1.79 H new ATOM 0 HB2 SER A 69 68.227 13.823 -6.525 1.00 2.79 H new ATOM 0 HB3 SER A 69 66.607 13.156 -6.468 1.00 2.79 H new ATOM 0 HG SER A 69 66.747 15.003 -7.883 1.00 3.72 H new ATOM 1054 N GLY A 70 66.075 12.915 -3.036 1.00 1.01 N ATOM 1055 CA GLY A 70 64.906 12.255 -2.390 1.00 1.07 C ATOM 1056 C GLY A 70 64.619 10.923 -3.084 1.00 0.84 C ATOM 1057 O GLY A 70 63.532 10.388 -2.997 1.00 0.87 O ATOM 0 H GLY A 70 66.974 12.744 -2.585 1.00 1.01 H new ATOM 0 HA2 GLY A 70 65.109 12.089 -1.332 1.00 1.07 H new ATOM 0 HA3 GLY A 70 64.032 12.903 -2.449 1.00 1.07 H new ATOM 1061 N THR A 71 65.586 10.383 -3.776 1.00 0.70 N ATOM 1062 CA THR A 71 65.365 9.084 -4.476 1.00 0.55 C ATOM 1063 C THR A 71 66.593 8.184 -4.320 1.00 0.54 C ATOM 1064 O THR A 71 67.717 8.617 -4.482 1.00 0.72 O ATOM 1065 CB THR A 71 65.156 9.457 -5.944 1.00 0.60 C ATOM 1066 OG1 THR A 71 66.310 10.126 -6.431 1.00 0.83 O ATOM 1067 CG2 THR A 71 63.939 10.375 -6.071 1.00 0.81 C ATOM 0 H THR A 71 66.517 10.784 -3.887 1.00 0.70 H new ATOM 0 HA THR A 71 64.516 8.535 -4.070 1.00 0.55 H new ATOM 0 HB THR A 71 64.988 8.552 -6.528 1.00 0.60 H new ATOM 0 HG1 THR A 71 67.087 9.873 -5.890 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.791 10.640 -7.118 1.00 0.81 H new ATOM 0 HG22 THR A 71 63.054 9.859 -5.699 1.00 0.81 H new ATOM 0 HG23 THR A 71 64.104 11.281 -5.487 1.00 0.81 H new ATOM 1075 N VAL A 72 66.388 6.935 -4.005 1.00 0.52 N ATOM 1076 CA VAL A 72 67.547 6.009 -3.839 1.00 0.65 C ATOM 1077 C VAL A 72 67.635 5.028 -5.007 1.00 0.56 C ATOM 1078 O VAL A 72 66.655 4.717 -5.653 1.00 0.57 O ATOM 1079 CB VAL A 72 67.302 5.239 -2.535 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.824 6.060 -1.363 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.807 4.966 -2.341 1.00 1.23 C ATOM 0 H VAL A 72 65.471 6.515 -3.855 1.00 0.52 H new ATOM 0 HA VAL A 72 68.483 6.567 -3.812 1.00 0.65 H new ATOM 0 HB VAL A 72 67.826 4.284 -2.586 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.652 5.517 -0.433 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.892 6.235 -1.489 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.301 7.016 -1.327 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.655 4.419 -1.411 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.267 5.912 -2.298 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.434 4.373 -3.176 1.00 1.23 H new ATOM 1091 N ASP A 73 68.810 4.526 -5.264 1.00 0.64 N ATOM 1092 CA ASP A 73 68.983 3.548 -6.369 1.00 0.70 C ATOM 1093 C ASP A 73 69.404 2.201 -5.782 1.00 0.70 C ATOM 1094 O ASP A 73 69.785 2.111 -4.632 1.00 0.71 O ATOM 1095 CB ASP A 73 70.096 4.125 -7.245 1.00 0.85 C ATOM 1096 CG ASP A 73 71.390 4.208 -6.435 1.00 1.25 C ATOM 1097 OD1 ASP A 73 71.334 3.969 -5.239 1.00 1.72 O ATOM 1098 OD2 ASP A 73 72.416 4.510 -7.022 1.00 1.91 O ATOM 0 H ASP A 73 69.662 4.754 -4.752 1.00 0.64 H new ATOM 0 HA ASP A 73 68.069 3.389 -6.941 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.244 3.498 -8.124 1.00 0.85 H new ATOM 0 HB3 ASP A 73 69.815 5.115 -7.604 1.00 0.85 H new ATOM 1103 N PHE A 74 69.341 1.153 -6.551 1.00 0.81 N ATOM 1104 CA PHE A 74 69.742 -0.177 -6.015 1.00 0.87 C ATOM 1105 C PHE A 74 71.087 -0.068 -5.289 1.00 0.76 C ATOM 1106 O PHE A 74 71.417 -0.879 -4.448 1.00 0.74 O ATOM 1107 CB PHE A 74 69.861 -1.079 -7.242 1.00 1.04 C ATOM 1108 CG PHE A 74 69.701 -2.521 -6.823 1.00 1.34 C ATOM 1109 CD1 PHE A 74 68.635 -2.895 -5.995 1.00 2.16 C ATOM 1110 CD2 PHE A 74 70.617 -3.483 -7.264 1.00 2.11 C ATOM 1111 CE1 PHE A 74 68.486 -4.231 -5.608 1.00 3.14 C ATOM 1112 CE2 PHE A 74 70.467 -4.820 -6.876 1.00 3.02 C ATOM 1113 CZ PHE A 74 69.402 -5.194 -6.049 1.00 3.42 C ATOM 0 H PHE A 74 69.031 1.158 -7.523 1.00 0.81 H new ATOM 0 HA PHE A 74 69.024 -0.568 -5.294 1.00 0.87 H new ATOM 0 HB2 PHE A 74 69.099 -0.816 -7.976 1.00 1.04 H new ATOM 0 HB3 PHE A 74 70.829 -0.933 -7.721 1.00 1.04 H new ATOM 0 HD1 PHE A 74 67.928 -2.152 -5.655 1.00 2.16 H new ATOM 0 HD2 PHE A 74 71.439 -3.194 -7.903 1.00 2.11 H new ATOM 0 HE1 PHE A 74 67.665 -4.520 -4.969 1.00 3.14 H new ATOM 0 HE2 PHE A 74 71.174 -5.563 -7.215 1.00 3.02 H new ATOM 0 HZ PHE A 74 69.286 -6.226 -5.751 1.00 3.42 H new ATOM 1123 N ASP A 75 71.865 0.930 -5.611 1.00 0.79 N ATOM 1124 CA ASP A 75 73.187 1.091 -4.942 1.00 0.78 C ATOM 1125 C ASP A 75 73.011 1.652 -3.526 1.00 0.71 C ATOM 1126 O ASP A 75 73.624 1.186 -2.586 1.00 0.67 O ATOM 1127 CB ASP A 75 73.954 2.081 -5.817 1.00 0.96 C ATOM 1128 CG ASP A 75 75.412 1.633 -5.938 1.00 1.50 C ATOM 1129 OD1 ASP A 75 76.133 1.762 -4.962 1.00 1.99 O ATOM 1130 OD2 ASP A 75 75.782 1.170 -7.005 1.00 2.18 O ATOM 0 H ASP A 75 71.642 1.640 -6.308 1.00 0.79 H new ATOM 0 HA ASP A 75 73.711 0.141 -4.839 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.497 2.139 -6.805 1.00 0.96 H new ATOM 0 HB3 ASP A 75 73.904 3.080 -5.384 1.00 0.96 H new ATOM 1135 N GLU A 76 72.185 2.652 -3.363 1.00 0.74 N ATOM 1136 CA GLU A 76 71.985 3.237 -2.006 1.00 0.72 C ATOM 1137 C GLU A 76 70.988 2.398 -1.203 1.00 0.61 C ATOM 1138 O GLU A 76 71.247 2.017 -0.079 1.00 0.60 O ATOM 1139 CB GLU A 76 71.425 4.637 -2.259 1.00 0.82 C ATOM 1140 CG GLU A 76 72.485 5.492 -2.956 1.00 0.96 C ATOM 1141 CD GLU A 76 73.789 5.442 -2.157 1.00 1.36 C ATOM 1142 OE1 GLU A 76 73.849 6.082 -1.119 1.00 2.01 O ATOM 1143 OE2 GLU A 76 74.704 4.765 -2.594 1.00 2.14 O ATOM 0 H GLU A 76 71.642 3.087 -4.109 1.00 0.74 H new ATOM 0 HA GLU A 76 72.910 3.263 -1.429 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.529 4.576 -2.876 1.00 0.82 H new ATOM 0 HB3 GLU A 76 71.132 5.099 -1.316 1.00 0.82 H new ATOM 0 HG2 GLU A 76 72.653 5.127 -3.969 1.00 0.96 H new ATOM 0 HG3 GLU A 76 72.138 6.522 -3.042 1.00 0.96 H new ATOM 1150 N PHE A 77 69.848 2.112 -1.767 1.00 0.60 N ATOM 1151 CA PHE A 77 68.833 1.304 -1.031 1.00 0.54 C ATOM 1152 C PHE A 77 69.485 0.079 -0.384 1.00 0.48 C ATOM 1153 O PHE A 77 69.036 -0.406 0.634 1.00 0.55 O ATOM 1154 CB PHE A 77 67.821 0.876 -2.093 1.00 0.61 C ATOM 1155 CG PHE A 77 66.848 -0.107 -1.491 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.372 0.090 -0.189 1.00 1.52 C ATOM 1157 CD2 PHE A 77 66.423 -1.216 -2.232 1.00 1.30 C ATOM 1158 CE1 PHE A 77 65.470 -0.822 0.372 1.00 1.78 C ATOM 1159 CE2 PHE A 77 65.522 -2.128 -1.671 1.00 1.38 C ATOM 1160 CZ PHE A 77 65.045 -1.931 -0.369 1.00 1.25 C ATOM 0 H PHE A 77 69.574 2.402 -2.706 1.00 0.60 H new ATOM 0 HA PHE A 77 68.366 1.870 -0.225 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.287 1.746 -2.474 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.336 0.422 -2.940 1.00 0.61 H new ATOM 0 HD1 PHE A 77 66.701 0.945 0.382 1.00 1.52 H new ATOM 0 HD2 PHE A 77 66.790 -1.368 -3.236 1.00 1.30 H new ATOM 0 HE1 PHE A 77 65.102 -0.670 1.376 1.00 1.78 H new ATOM 0 HE2 PHE A 77 65.194 -2.984 -2.242 1.00 1.38 H new ATOM 0 HZ PHE A 77 64.349 -2.635 0.063 1.00 1.25 H new ATOM 1170 N LEU A 78 70.540 -0.426 -0.963 1.00 0.46 N ATOM 1171 CA LEU A 78 71.210 -1.614 -0.372 1.00 0.49 C ATOM 1172 C LEU A 78 72.225 -1.161 0.684 1.00 0.48 C ATOM 1173 O LEU A 78 72.382 -1.784 1.715 1.00 0.54 O ATOM 1174 CB LEU A 78 71.893 -2.302 -1.562 1.00 0.56 C ATOM 1175 CG LEU A 78 73.145 -3.045 -1.096 1.00 0.78 C ATOM 1176 CD1 LEU A 78 72.785 -4.000 0.043 1.00 1.70 C ATOM 1177 CD2 LEU A 78 73.727 -3.843 -2.265 1.00 0.70 C ATOM 0 H LEU A 78 70.965 -0.067 -1.818 1.00 0.46 H new ATOM 0 HA LEU A 78 70.523 -2.291 0.135 1.00 0.49 H new ATOM 0 HB2 LEU A 78 71.201 -3.000 -2.033 1.00 0.56 H new ATOM 0 HB3 LEU A 78 72.160 -1.561 -2.315 1.00 0.56 H new ATOM 0 HG LEU A 78 73.882 -2.324 -0.742 1.00 0.78 H new ATOM 0 HD11 LEU A 78 73.680 -4.528 0.372 1.00 1.70 H new ATOM 0 HD12 LEU A 78 72.371 -3.433 0.877 1.00 1.70 H new ATOM 0 HD13 LEU A 78 72.047 -4.722 -0.307 1.00 1.70 H new ATOM 0 HD21 LEU A 78 74.620 -4.374 -1.935 1.00 0.70 H new ATOM 0 HD22 LEU A 78 72.988 -4.562 -2.619 1.00 0.70 H new ATOM 0 HD23 LEU A 78 73.988 -3.163 -3.076 1.00 0.70 H new ATOM 1189 N VAL A 79 72.909 -0.076 0.437 1.00 0.46 N ATOM 1190 CA VAL A 79 73.903 0.418 1.433 1.00 0.51 C ATOM 1191 C VAL A 79 73.190 0.780 2.735 1.00 0.53 C ATOM 1192 O VAL A 79 73.708 0.586 3.817 1.00 0.64 O ATOM 1193 CB VAL A 79 74.522 1.661 0.796 1.00 0.54 C ATOM 1194 CG1 VAL A 79 75.583 2.242 1.732 1.00 0.67 C ATOM 1195 CG2 VAL A 79 75.171 1.281 -0.536 1.00 0.62 C ATOM 0 H VAL A 79 72.823 0.488 -0.409 1.00 0.46 H new ATOM 0 HA VAL A 79 74.659 -0.329 1.675 1.00 0.51 H new ATOM 0 HB VAL A 79 73.744 2.405 0.624 1.00 0.54 H new ATOM 0 HG11 VAL A 79 76.024 3.129 1.276 1.00 0.67 H new ATOM 0 HG12 VAL A 79 75.121 2.513 2.681 1.00 0.67 H new ATOM 0 HG13 VAL A 79 76.361 1.499 1.906 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.613 2.167 -0.991 1.00 0.62 H new ATOM 0 HG22 VAL A 79 75.948 0.536 -0.363 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.415 0.868 -1.204 1.00 0.62 H new ATOM 1205 N MET A 80 71.998 1.302 2.635 1.00 0.52 N ATOM 1206 CA MET A 80 71.239 1.676 3.861 1.00 0.60 C ATOM 1207 C MET A 80 70.900 0.420 4.669 1.00 0.62 C ATOM 1208 O MET A 80 70.715 0.469 5.868 1.00 0.71 O ATOM 1209 CB MET A 80 69.963 2.345 3.347 1.00 0.66 C ATOM 1210 CG MET A 80 70.102 3.864 3.456 1.00 1.11 C ATOM 1211 SD MET A 80 68.458 4.615 3.556 1.00 1.23 S ATOM 1212 CE MET A 80 68.443 5.353 1.904 1.00 0.86 C ATOM 0 H MET A 80 71.516 1.486 1.755 1.00 0.52 H new ATOM 0 HA MET A 80 71.807 2.335 4.518 1.00 0.60 H new ATOM 0 HB2 MET A 80 69.782 2.059 2.311 1.00 0.66 H new ATOM 0 HB3 MET A 80 69.104 2.006 3.925 1.00 0.66 H new ATOM 0 HG2 MET A 80 70.687 4.124 4.339 1.00 1.11 H new ATOM 0 HG3 MET A 80 70.640 4.254 2.592 1.00 1.11 H new ATOM 0 HE1 MET A 80 67.434 5.691 1.666 1.00 0.86 H new ATOM 0 HE2 MET A 80 69.126 6.202 1.879 1.00 0.86 H new ATOM 0 HE3 MET A 80 68.760 4.611 1.171 1.00 0.86 H new ATOM 1222 N MET A 81 70.819 -0.708 4.016 1.00 0.61 N ATOM 1223 CA MET A 81 70.494 -1.969 4.741 1.00 0.72 C ATOM 1224 C MET A 81 71.738 -2.496 5.461 1.00 0.79 C ATOM 1225 O MET A 81 71.753 -2.642 6.667 1.00 0.91 O ATOM 1226 CB MET A 81 70.050 -2.947 3.654 1.00 0.75 C ATOM 1227 CG MET A 81 68.553 -3.227 3.799 1.00 1.01 C ATOM 1228 SD MET A 81 68.249 -4.083 5.365 1.00 1.71 S ATOM 1229 CE MET A 81 69.084 -5.632 4.943 1.00 1.66 C ATOM 0 H MET A 81 70.964 -0.810 3.012 1.00 0.61 H new ATOM 0 HA MET A 81 69.723 -1.825 5.498 1.00 0.72 H new ATOM 0 HB2 MET A 81 70.259 -2.531 2.668 1.00 0.75 H new ATOM 0 HB3 MET A 81 70.614 -3.876 3.734 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.993 -2.293 3.768 1.00 1.01 H new ATOM 0 HG3 MET A 81 68.203 -3.836 2.965 1.00 1.01 H new ATOM 0 HE1 MET A 81 68.368 -6.453 4.979 1.00 1.66 H new ATOM 0 HE2 MET A 81 69.501 -5.559 3.939 1.00 1.66 H new ATOM 0 HE3 MET A 81 69.887 -5.819 5.657 1.00 1.66 H new ATOM 1239 N VAL A 82 72.782 -2.781 4.731 1.00 0.78 N ATOM 1240 CA VAL A 82 74.023 -3.295 5.377 1.00 0.90 C ATOM 1241 C VAL A 82 74.369 -2.438 6.595 1.00 0.94 C ATOM 1242 O VAL A 82 74.968 -2.902 7.545 1.00 1.13 O ATOM 1243 CB VAL A 82 75.109 -3.171 4.308 1.00 0.98 C ATOM 1244 CG1 VAL A 82 74.807 -4.132 3.157 1.00 1.83 C ATOM 1245 CG2 VAL A 82 75.141 -1.736 3.776 1.00 1.38 C ATOM 0 H VAL A 82 72.829 -2.680 3.717 1.00 0.78 H new ATOM 0 HA VAL A 82 73.915 -4.322 5.727 1.00 0.90 H new ATOM 0 HB VAL A 82 76.076 -3.420 4.745 1.00 0.98 H new ATOM 0 HG11 VAL A 82 75.582 -4.043 2.396 1.00 1.83 H new ATOM 0 HG12 VAL A 82 74.784 -5.155 3.533 1.00 1.83 H new ATOM 0 HG13 VAL A 82 73.839 -3.884 2.721 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.915 -1.648 3.014 1.00 1.38 H new ATOM 0 HG22 VAL A 82 74.173 -1.488 3.340 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.357 -1.049 4.594 1.00 1.38 H new ATOM 1255 N ARG A 83 73.992 -1.190 6.575 1.00 0.84 N ATOM 1256 CA ARG A 83 74.292 -0.297 7.730 1.00 0.93 C ATOM 1257 C ARG A 83 73.187 -0.411 8.783 1.00 0.93 C ATOM 1258 O ARG A 83 73.429 -0.294 9.968 1.00 1.23 O ATOM 1259 CB ARG A 83 74.327 1.113 7.139 1.00 0.95 C ATOM 1260 CG ARG A 83 74.971 2.074 8.140 1.00 1.53 C ATOM 1261 CD ARG A 83 75.153 3.445 7.487 1.00 1.50 C ATOM 1262 NE ARG A 83 75.141 4.415 8.618 1.00 1.75 N ATOM 1263 CZ ARG A 83 74.629 5.603 8.454 1.00 2.02 C ATOM 1264 NH1 ARG A 83 75.039 6.361 7.474 1.00 2.58 N ATOM 1265 NH2 ARG A 83 73.707 6.035 9.271 1.00 2.44 N ATOM 0 H ARG A 83 73.487 -0.748 5.806 1.00 0.84 H new ATOM 0 HA ARG A 83 75.229 -0.556 8.223 1.00 0.93 H new ATOM 0 HB2 ARG A 83 74.890 1.113 6.206 1.00 0.95 H new ATOM 0 HB3 ARG A 83 73.316 1.444 6.901 1.00 0.95 H new ATOM 0 HG2 ARG A 83 74.346 2.163 9.029 1.00 1.53 H new ATOM 0 HG3 ARG A 83 75.935 1.684 8.466 1.00 1.53 H new ATOM 0 HD2 ARG A 83 76.090 3.497 6.932 1.00 1.50 H new ATOM 0 HD3 ARG A 83 74.351 3.654 6.779 1.00 1.50 H new ATOM 0 HE ARG A 83 75.534 4.150 9.521 1.00 1.75 H new ATOM 0 HH11 ARG A 83 75.760 6.024 6.836 1.00 2.58 H new ATOM 0 HH12 ARG A 83 74.638 7.290 7.346 1.00 2.58 H new ATOM 0 HH21 ARG A 83 73.387 5.443 10.038 1.00 2.44 H new ATOM 0 HH22 ARG A 83 73.307 6.964 9.143 1.00 2.44 H new ATOM 1279 N CYS A 84 71.975 -0.640 8.358 1.00 0.81 N ATOM 1280 CA CYS A 84 70.852 -0.763 9.332 1.00 0.94 C ATOM 1281 C CYS A 84 70.798 -2.183 9.903 1.00 1.01 C ATOM 1282 O CYS A 84 69.972 -2.496 10.737 1.00 1.67 O ATOM 1283 CB CYS A 84 69.591 -0.463 8.522 1.00 1.20 C ATOM 1284 SG CYS A 84 69.219 1.306 8.617 1.00 1.56 S ATOM 0 H CYS A 84 71.713 -0.747 7.378 1.00 0.81 H new ATOM 0 HA CYS A 84 70.964 -0.085 10.178 1.00 0.94 H new ATOM 0 HB2 CYS A 84 69.734 -0.760 7.483 1.00 1.20 H new ATOM 0 HB3 CYS A 84 68.752 -1.043 8.907 1.00 1.20 H new ATOM 0 HG CYS A 84 68.148 1.562 7.926 1.00 1.56 H new ATOM 1290 N MET A 85 71.671 -3.044 9.458 1.00 1.25 N ATOM 1291 CA MET A 85 71.668 -4.442 9.977 1.00 1.43 C ATOM 1292 C MET A 85 72.141 -4.466 11.433 1.00 1.78 C ATOM 1293 O MET A 85 73.156 -5.050 11.757 1.00 2.66 O ATOM 1294 CB MET A 85 72.648 -5.200 9.080 1.00 1.49 C ATOM 1295 CG MET A 85 71.958 -5.569 7.767 1.00 1.71 C ATOM 1296 SD MET A 85 72.151 -7.343 7.463 1.00 1.93 S ATOM 1297 CE MET A 85 73.359 -7.214 6.122 1.00 1.59 C ATOM 0 H MET A 85 72.385 -2.841 8.759 1.00 1.25 H new ATOM 0 HA MET A 85 70.673 -4.888 9.960 1.00 1.43 H new ATOM 0 HB2 MET A 85 73.526 -4.585 8.881 1.00 1.49 H new ATOM 0 HB3 MET A 85 72.997 -6.101 9.585 1.00 1.49 H new ATOM 0 HG2 MET A 85 70.900 -5.310 7.814 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.389 -4.999 6.944 1.00 1.71 H new ATOM 0 HE1 MET A 85 73.625 -8.212 5.775 1.00 1.59 H new ATOM 0 HE2 MET A 85 72.928 -6.646 5.297 1.00 1.59 H new ATOM 0 HE3 MET A 85 74.252 -6.706 6.485 1.00 1.59 H new