USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=16 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 69 SER OG : rot -27:sc= 0.922 USER MOD Set 1.2: A 71 THR OG1 : rot 41:sc= 0.00172 USER MOD Set 2.1: A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 60 MET CE :methyl -128:sc= -0.0162 (180deg=-0.00859) USER MOD Set 2.3: A 84 CYS SG : rot 100:sc= 0.966 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 :FLIP amide:sc= -1.27 F(o=-2.9!,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.375 F(o=-1.4,f=-0.37) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -6.76! C(o=-6.8!,f=-17!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -68:sc= -5.66! USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 149:sc= -0.0891 (180deg=-0.866) USER MOD Single : A 47 MET CE :methyl -140:sc= -0.264 (180deg=-1.65!) USER MOD Single : A 50 GLN : amide:sc= -0.517 K(o=-0.52,f=-3.5!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot -169:sc= -1.56! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 MET CE :methyl 160:sc= -1.05 (180deg=-3.57!) USER MOD Single : A 81 MET CE :methyl 142:sc= -0.0766 (180deg=-3.45) USER MOD Single : A 85 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 82.408 3.808 2.628 1.00 0.90 N ATOM 45 CA ILE A 4 82.472 2.613 3.518 1.00 0.89 C ATOM 46 C ILE A 4 81.263 1.707 3.274 1.00 0.82 C ATOM 47 O ILE A 4 81.324 0.508 3.465 1.00 0.85 O ATOM 48 CB ILE A 4 82.440 3.175 4.940 1.00 0.85 C ATOM 49 CG1 ILE A 4 81.033 3.692 5.250 1.00 1.02 C ATOM 50 CG2 ILE A 4 83.441 4.325 5.057 1.00 0.75 C ATOM 51 CD1 ILE A 4 80.975 4.171 6.702 1.00 1.74 C ATOM 0 HA ILE A 4 83.363 2.011 3.337 1.00 0.89 H new ATOM 0 HB ILE A 4 82.705 2.389 5.648 1.00 0.85 H new ATOM 0 HG12 ILE A 4 80.777 4.509 4.576 1.00 1.02 H new ATOM 0 HG13 ILE A 4 80.299 2.902 5.087 1.00 1.02 H new ATOM 0 HG21 ILE A 4 83.418 4.726 6.070 1.00 0.75 H new ATOM 0 HG22 ILE A 4 84.443 3.959 4.834 1.00 0.75 H new ATOM 0 HG23 ILE A 4 83.176 5.111 4.350 1.00 0.75 H new ATOM 0 HD11 ILE A 4 79.973 4.539 6.924 1.00 1.74 H new ATOM 0 HD12 ILE A 4 81.213 3.342 7.368 1.00 1.74 H new ATOM 0 HD13 ILE A 4 81.698 4.974 6.850 1.00 1.74 H new ATOM 63 N TYR A 5 80.164 2.271 2.854 1.00 0.78 N ATOM 64 CA TYR A 5 78.951 1.442 2.600 1.00 0.78 C ATOM 65 C TYR A 5 79.207 0.460 1.454 1.00 0.92 C ATOM 66 O TYR A 5 78.513 -0.526 1.303 1.00 0.99 O ATOM 67 CB TYR A 5 77.862 2.445 2.216 1.00 0.78 C ATOM 68 CG TYR A 5 77.514 3.293 3.416 1.00 0.92 C ATOM 69 CD1 TYR A 5 76.551 2.849 4.331 1.00 1.77 C ATOM 70 CD2 TYR A 5 78.155 4.521 3.615 1.00 1.31 C ATOM 71 CE1 TYR A 5 76.229 3.634 5.445 1.00 2.00 C ATOM 72 CE2 TYR A 5 77.833 5.307 4.728 1.00 1.36 C ATOM 73 CZ TYR A 5 76.870 4.863 5.643 1.00 1.35 C ATOM 74 OH TYR A 5 76.554 5.637 6.741 1.00 1.60 O ATOM 0 H TYR A 5 80.053 3.269 2.676 1.00 0.78 H new ATOM 0 HA TYR A 5 78.670 0.845 3.468 1.00 0.78 H new ATOM 0 HB2 TYR A 5 78.207 3.077 1.398 1.00 0.78 H new ATOM 0 HB3 TYR A 5 76.976 1.918 1.860 1.00 0.78 H new ATOM 0 HD1 TYR A 5 76.057 1.901 4.177 1.00 1.77 H new ATOM 0 HD2 TYR A 5 78.898 4.862 2.910 1.00 1.31 H new ATOM 0 HE1 TYR A 5 75.487 3.292 6.151 1.00 2.00 H new ATOM 0 HE2 TYR A 5 78.327 6.255 4.881 1.00 1.36 H new ATOM 0 HH TYR A 5 77.090 6.457 6.728 1.00 1.60 H new ATOM 84 N LYS A 6 80.199 0.719 0.647 1.00 1.02 N ATOM 85 CA LYS A 6 80.496 -0.204 -0.485 1.00 1.19 C ATOM 86 C LYS A 6 80.756 -1.617 0.044 1.00 1.15 C ATOM 87 O LYS A 6 80.457 -2.599 -0.607 1.00 1.19 O ATOM 88 CB LYS A 6 81.754 0.366 -1.143 1.00 1.38 C ATOM 89 CG LYS A 6 82.969 0.085 -0.257 1.00 1.86 C ATOM 90 CD LYS A 6 84.205 0.757 -0.859 1.00 1.94 C ATOM 91 CE LYS A 6 85.468 0.071 -0.331 1.00 2.16 C ATOM 92 NZ LYS A 6 86.597 0.799 -0.975 1.00 2.91 N ATOM 0 H LYS A 6 80.816 1.528 0.722 1.00 1.02 H new ATOM 0 HA LYS A 6 79.668 -0.276 -1.190 1.00 1.19 H new ATOM 0 HB2 LYS A 6 81.897 -0.082 -2.126 1.00 1.38 H new ATOM 0 HB3 LYS A 6 81.643 1.440 -1.295 1.00 1.38 H new ATOM 0 HG2 LYS A 6 82.792 0.460 0.751 1.00 1.86 H new ATOM 0 HG3 LYS A 6 83.131 -0.990 -0.173 1.00 1.86 H new ATOM 0 HD2 LYS A 6 84.172 0.695 -1.947 1.00 1.94 H new ATOM 0 HD3 LYS A 6 84.218 1.816 -0.601 1.00 1.94 H new ATOM 0 HE2 LYS A 6 85.526 0.133 0.756 1.00 2.16 H new ATOM 0 HE3 LYS A 6 85.481 -0.987 -0.591 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 87.499 0.387 -0.663 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 86.518 0.717 -2.009 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 86.563 1.802 -0.704 1.00 2.91 H new ATOM 106 N ALA A 7 81.306 -1.727 1.222 1.00 1.13 N ATOM 107 CA ALA A 7 81.581 -3.076 1.795 1.00 1.14 C ATOM 108 C ALA A 7 80.265 -3.813 2.057 1.00 1.06 C ATOM 109 O ALA A 7 80.185 -5.020 1.945 1.00 1.10 O ATOM 110 CB ALA A 7 82.316 -2.807 3.109 1.00 1.20 C ATOM 0 H ALA A 7 81.577 -0.941 1.813 1.00 1.13 H new ATOM 0 HA ALA A 7 82.168 -3.700 1.122 1.00 1.14 H new ATOM 0 HB1 ALA A 7 82.554 -3.754 3.593 1.00 1.20 H new ATOM 0 HB2 ALA A 7 83.238 -2.262 2.905 1.00 1.20 H new ATOM 0 HB3 ALA A 7 81.681 -2.213 3.766 1.00 1.20 H new ATOM 116 N ALA A 8 79.232 -3.094 2.405 1.00 0.99 N ATOM 117 CA ALA A 8 77.922 -3.754 2.674 1.00 0.95 C ATOM 118 C ALA A 8 77.493 -4.592 1.467 1.00 0.95 C ATOM 119 O ALA A 8 76.829 -5.600 1.603 1.00 1.02 O ATOM 120 CB ALA A 8 76.940 -2.604 2.904 1.00 0.91 C ATOM 0 H ALA A 8 79.238 -2.080 2.515 1.00 0.99 H new ATOM 0 HA ALA A 8 77.968 -4.429 3.528 1.00 0.95 H new ATOM 0 HB1 ALA A 8 75.949 -3.008 3.109 1.00 0.91 H new ATOM 0 HB2 ALA A 8 77.272 -2.007 3.753 1.00 0.91 H new ATOM 0 HB3 ALA A 8 76.899 -1.977 2.013 1.00 0.91 H new ATOM 126 N VAL A 9 77.869 -4.184 0.286 1.00 0.97 N ATOM 127 CA VAL A 9 77.483 -4.957 -0.928 1.00 1.07 C ATOM 128 C VAL A 9 78.416 -6.158 -1.108 1.00 1.16 C ATOM 129 O VAL A 9 77.998 -7.227 -1.505 1.00 1.18 O ATOM 130 CB VAL A 9 77.643 -3.977 -2.090 1.00 1.21 C ATOM 131 CG1 VAL A 9 77.298 -4.683 -3.402 1.00 1.89 C ATOM 132 CG2 VAL A 9 76.700 -2.788 -1.889 1.00 1.49 C ATOM 0 H VAL A 9 78.427 -3.349 0.109 1.00 0.97 H new ATOM 0 HA VAL A 9 76.468 -5.349 -0.862 1.00 1.07 H new ATOM 0 HB VAL A 9 78.673 -3.622 -2.127 1.00 1.21 H new ATOM 0 HG11 VAL A 9 77.412 -3.985 -4.232 1.00 1.89 H new ATOM 0 HG12 VAL A 9 77.968 -5.530 -3.546 1.00 1.89 H new ATOM 0 HG13 VAL A 9 76.268 -5.037 -3.365 1.00 1.89 H new ATOM 0 HG21 VAL A 9 76.814 -2.089 -2.718 1.00 1.49 H new ATOM 0 HG22 VAL A 9 75.670 -3.143 -1.853 1.00 1.49 H new ATOM 0 HG23 VAL A 9 76.944 -2.284 -0.953 1.00 1.49 H new ATOM 142 N GLU A 10 79.677 -5.989 -0.820 1.00 1.28 N ATOM 143 CA GLU A 10 80.636 -7.121 -0.976 1.00 1.44 C ATOM 144 C GLU A 10 80.239 -8.280 -0.057 1.00 1.41 C ATOM 145 O GLU A 10 80.535 -9.427 -0.326 1.00 1.54 O ATOM 146 CB GLU A 10 81.992 -6.550 -0.561 1.00 1.68 C ATOM 147 CG GLU A 10 82.229 -5.221 -1.283 1.00 2.16 C ATOM 148 CD GLU A 10 83.732 -4.985 -1.438 1.00 2.64 C ATOM 149 OE1 GLU A 10 84.404 -4.886 -0.425 1.00 3.13 O ATOM 150 OE2 GLU A 10 84.185 -4.906 -2.568 1.00 3.13 O ATOM 0 H GLU A 10 80.086 -5.117 -0.484 1.00 1.28 H new ATOM 0 HA GLU A 10 80.652 -7.512 -1.993 1.00 1.44 H new ATOM 0 HB2 GLU A 10 82.020 -6.400 0.518 1.00 1.68 H new ATOM 0 HB3 GLU A 10 82.786 -7.256 -0.806 1.00 1.68 H new ATOM 0 HG2 GLU A 10 81.750 -5.236 -2.262 1.00 2.16 H new ATOM 0 HG3 GLU A 10 81.778 -4.404 -0.720 1.00 2.16 H new ATOM 157 N GLN A 11 79.571 -7.990 1.026 1.00 1.37 N ATOM 158 CA GLN A 11 79.156 -9.076 1.960 1.00 1.43 C ATOM 159 C GLN A 11 77.968 -9.849 1.378 1.00 1.24 C ATOM 160 O GLN A 11 77.812 -11.031 1.610 1.00 1.31 O ATOM 161 CB GLN A 11 78.751 -8.359 3.248 1.00 1.58 C ATOM 162 CG GLN A 11 79.995 -7.769 3.916 1.00 1.88 C ATOM 163 CD GLN A 11 79.630 -6.453 4.607 1.00 2.09 C ATOM 164 OE1 GLN A 11 80.389 -5.406 4.433 1.00 2.64 O flip ATOM 165 NE2 GLN A 11 78.644 -6.378 5.313 1.00 2.48 N flip ATOM 0 H GLN A 11 79.295 -7.049 1.305 1.00 1.37 H new ATOM 0 HA GLN A 11 79.953 -9.800 2.131 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.034 -7.568 3.027 1.00 1.58 H new ATOM 0 HB3 GLN A 11 78.257 -9.056 3.925 1.00 1.58 H new ATOM 0 HG2 GLN A 11 80.399 -8.474 4.643 1.00 1.88 H new ATOM 0 HG3 GLN A 11 80.773 -7.598 3.172 1.00 1.88 H new ATOM 0 HE21 GLN A 11 78.051 -7.196 5.449 1.00 2.48 H new ATOM 0 HE22 GLN A 11 78.410 -5.497 5.770 1.00 2.48 H new ATOM 174 N LEU A 12 77.131 -9.190 0.626 1.00 1.24 N ATOM 175 CA LEU A 12 75.955 -9.886 0.032 1.00 1.13 C ATOM 176 C LEU A 12 76.373 -10.653 -1.226 1.00 1.02 C ATOM 177 O LEU A 12 77.342 -10.315 -1.876 1.00 1.28 O ATOM 178 CB LEU A 12 74.971 -8.771 -0.320 1.00 1.12 C ATOM 179 CG LEU A 12 74.753 -7.878 0.901 1.00 1.28 C ATOM 180 CD1 LEU A 12 74.020 -6.604 0.478 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.913 -8.629 1.936 1.00 1.49 C ATOM 0 H LEU A 12 77.210 -8.199 0.397 1.00 1.24 H new ATOM 0 HA LEU A 12 75.517 -10.614 0.715 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.356 -8.181 -1.151 1.00 1.12 H new ATOM 0 HB3 LEU A 12 74.022 -9.198 -0.645 1.00 1.12 H new ATOM 0 HG LEU A 12 75.717 -7.614 1.335 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.865 -5.967 1.349 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.617 -6.069 -0.261 1.00 2.02 H new ATOM 0 HD13 LEU A 12 73.055 -6.866 0.044 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.756 -7.994 2.808 1.00 1.49 H new ATOM 0 HD22 LEU A 12 72.949 -8.892 1.501 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.434 -9.537 2.238 1.00 1.49 H new ATOM 193 N THR A 13 75.650 -11.682 -1.572 1.00 0.93 N ATOM 194 CA THR A 13 76.005 -12.469 -2.786 1.00 0.93 C ATOM 195 C THR A 13 75.053 -12.127 -3.935 1.00 0.88 C ATOM 196 O THR A 13 74.317 -11.162 -3.878 1.00 0.86 O ATOM 197 CB THR A 13 75.842 -13.932 -2.371 1.00 1.03 C ATOM 198 OG1 THR A 13 74.546 -14.123 -1.820 1.00 1.13 O ATOM 199 CG2 THR A 13 76.900 -14.288 -1.325 1.00 1.20 C ATOM 0 H THR A 13 74.828 -12.012 -1.066 1.00 0.93 H new ATOM 0 HA THR A 13 77.015 -12.255 -3.137 1.00 0.93 H new ATOM 0 HB THR A 13 75.966 -14.574 -3.243 1.00 1.03 H new ATOM 0 HG1 THR A 13 74.438 -15.060 -1.555 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.783 -15.331 -1.030 1.00 1.20 H new ATOM 0 HG22 THR A 13 77.894 -14.140 -1.748 1.00 1.20 H new ATOM 0 HG23 THR A 13 76.778 -13.648 -0.451 1.00 1.20 H new ATOM 207 N GLU A 14 75.060 -12.912 -4.979 1.00 0.88 N ATOM 208 CA GLU A 14 74.155 -12.632 -6.129 1.00 0.87 C ATOM 209 C GLU A 14 72.696 -12.846 -5.716 1.00 0.82 C ATOM 210 O GLU A 14 71.826 -12.065 -6.048 1.00 0.79 O ATOM 211 CB GLU A 14 74.561 -13.640 -7.204 1.00 0.99 C ATOM 212 CG GLU A 14 74.303 -13.044 -8.589 1.00 1.98 C ATOM 213 CD GLU A 14 74.903 -13.959 -9.659 1.00 2.36 C ATOM 214 OE1 GLU A 14 75.700 -14.810 -9.302 1.00 3.17 O ATOM 215 OE2 GLU A 14 74.553 -13.794 -10.816 1.00 2.36 O ATOM 0 H GLU A 14 75.654 -13.735 -5.084 1.00 0.88 H new ATOM 0 HA GLU A 14 74.238 -11.604 -6.481 1.00 0.87 H new ATOM 0 HB2 GLU A 14 75.615 -13.896 -7.098 1.00 0.99 H new ATOM 0 HB3 GLU A 14 73.995 -14.564 -7.083 1.00 0.99 H new ATOM 0 HG2 GLU A 14 73.232 -12.929 -8.753 1.00 1.98 H new ATOM 0 HG3 GLU A 14 74.744 -12.050 -8.657 1.00 1.98 H new ATOM 222 N GLU A 15 72.423 -13.898 -4.994 1.00 0.85 N ATOM 223 CA GLU A 15 71.022 -14.162 -4.558 1.00 0.84 C ATOM 224 C GLU A 15 70.530 -13.038 -3.642 1.00 0.76 C ATOM 225 O GLU A 15 69.349 -12.775 -3.545 1.00 0.70 O ATOM 226 CB GLU A 15 71.088 -15.486 -3.796 1.00 0.92 C ATOM 227 CG GLU A 15 69.671 -15.958 -3.468 1.00 1.49 C ATOM 228 CD GLU A 15 69.338 -15.609 -2.015 1.00 1.88 C ATOM 229 OE1 GLU A 15 70.241 -15.198 -1.304 1.00 2.07 O ATOM 230 OE2 GLU A 15 68.188 -15.760 -1.639 1.00 2.62 O ATOM 0 H GLU A 15 73.110 -14.587 -4.687 1.00 0.85 H new ATOM 0 HA GLU A 15 70.330 -14.209 -5.399 1.00 0.84 H new ATOM 0 HB2 GLU A 15 71.603 -16.237 -4.395 1.00 0.92 H new ATOM 0 HB3 GLU A 15 71.663 -15.361 -2.878 1.00 0.92 H new ATOM 0 HG2 GLU A 15 68.955 -15.485 -4.140 1.00 1.49 H new ATOM 0 HG3 GLU A 15 69.590 -17.034 -3.622 1.00 1.49 H new ATOM 237 N GLN A 16 71.429 -12.374 -2.969 1.00 0.79 N ATOM 238 CA GLN A 16 71.011 -11.269 -2.060 1.00 0.74 C ATOM 239 C GLN A 16 70.750 -9.993 -2.866 1.00 0.68 C ATOM 240 O GLN A 16 69.951 -9.160 -2.486 1.00 0.67 O ATOM 241 CB GLN A 16 72.192 -11.071 -1.109 1.00 0.79 C ATOM 242 CG GLN A 16 71.938 -11.845 0.187 1.00 0.88 C ATOM 243 CD GLN A 16 70.692 -11.288 0.878 1.00 1.70 C ATOM 244 OE1 GLN A 16 70.596 -10.003 1.085 1.00 2.53 O flip ATOM 245 NE2 GLN A 16 69.798 -12.030 1.231 1.00 2.20 N flip ATOM 0 H GLN A 16 72.433 -12.548 -3.009 1.00 0.79 H new ATOM 0 HA GLN A 16 70.091 -11.500 -1.524 1.00 0.74 H new ATOM 0 HB2 GLN A 16 73.113 -11.418 -1.578 1.00 0.79 H new ATOM 0 HB3 GLN A 16 72.325 -10.011 -0.892 1.00 0.79 H new ATOM 0 HG2 GLN A 16 71.803 -12.905 -0.030 1.00 0.88 H new ATOM 0 HG3 GLN A 16 72.801 -11.762 0.848 1.00 0.88 H new ATOM 0 HE21 GLN A 16 69.874 -13.034 1.068 1.00 2.20 H new ATOM 0 HE22 GLN A 16 68.971 -11.649 1.690 1.00 2.20 H new ATOM 254 N LYS A 17 71.414 -9.836 -3.978 1.00 0.69 N ATOM 255 CA LYS A 17 71.203 -8.616 -4.809 1.00 0.68 C ATOM 256 C LYS A 17 70.007 -8.816 -5.744 1.00 0.62 C ATOM 257 O LYS A 17 69.119 -7.990 -5.817 1.00 0.57 O ATOM 258 CB LYS A 17 72.493 -8.456 -5.614 1.00 0.79 C ATOM 259 CG LYS A 17 73.004 -7.020 -5.479 1.00 1.01 C ATOM 260 CD LYS A 17 74.059 -6.749 -6.553 1.00 1.53 C ATOM 261 CE LYS A 17 75.192 -7.771 -6.428 1.00 1.70 C ATOM 262 NZ LYS A 17 76.422 -7.032 -6.826 1.00 2.33 N ATOM 0 H LYS A 17 72.094 -10.500 -4.348 1.00 0.69 H new ATOM 0 HA LYS A 17 70.990 -7.735 -4.204 1.00 0.68 H new ATOM 0 HB2 LYS A 17 73.247 -9.157 -5.256 1.00 0.79 H new ATOM 0 HB3 LYS A 17 72.311 -8.692 -6.663 1.00 0.79 H new ATOM 0 HG2 LYS A 17 72.177 -6.318 -5.582 1.00 1.01 H new ATOM 0 HG3 LYS A 17 73.431 -6.867 -4.488 1.00 1.01 H new ATOM 0 HD2 LYS A 17 73.608 -6.810 -7.544 1.00 1.53 H new ATOM 0 HD3 LYS A 17 74.453 -5.739 -6.444 1.00 1.53 H new ATOM 0 HE2 LYS A 17 75.271 -8.150 -5.409 1.00 1.70 H new ATOM 0 HE3 LYS A 17 75.021 -8.631 -7.075 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 77.243 -7.667 -6.766 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 76.320 -6.689 -7.803 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 76.563 -6.223 -6.188 1.00 2.33 H new ATOM 276 N ASN A 18 69.976 -9.909 -6.457 1.00 0.65 N ATOM 277 CA ASN A 18 68.835 -10.161 -7.383 1.00 0.64 C ATOM 278 C ASN A 18 67.527 -10.246 -6.593 1.00 0.58 C ATOM 279 O ASN A 18 66.456 -10.016 -7.118 1.00 0.56 O ATOM 280 CB ASN A 18 69.152 -11.503 -8.044 1.00 0.73 C ATOM 281 CG ASN A 18 68.957 -12.630 -7.028 1.00 0.91 C ATOM 282 OD1 ASN A 18 69.104 -12.426 -5.840 1.00 1.55 O ATOM 283 ND2 ASN A 18 68.631 -13.823 -7.449 1.00 1.35 N ATOM 0 H ASN A 18 70.690 -10.637 -6.439 1.00 0.65 H new ATOM 0 HA ASN A 18 68.712 -9.365 -8.117 1.00 0.64 H new ATOM 0 HB2 ASN A 18 68.502 -11.659 -8.905 1.00 0.73 H new ATOM 0 HB3 ASN A 18 70.177 -11.505 -8.414 1.00 0.73 H new ATOM 0 HD21 ASN A 18 68.500 -14.582 -6.780 1.00 1.35 H new ATOM 0 HD22 ASN A 18 68.507 -13.996 -8.447 1.00 1.35 H new ATOM 290 N GLU A 19 67.607 -10.571 -5.331 1.00 0.62 N ATOM 291 CA GLU A 19 66.369 -10.667 -4.505 1.00 0.64 C ATOM 292 C GLU A 19 65.894 -9.266 -4.110 1.00 0.58 C ATOM 293 O GLU A 19 64.712 -9.006 -4.009 1.00 0.61 O ATOM 294 CB GLU A 19 66.780 -11.465 -3.267 1.00 0.75 C ATOM 295 CG GLU A 19 65.540 -11.786 -2.431 1.00 1.47 C ATOM 296 CD GLU A 19 65.903 -11.747 -0.946 1.00 2.01 C ATOM 297 OE1 GLU A 19 66.602 -10.828 -0.551 1.00 2.64 O ATOM 298 OE2 GLU A 19 65.477 -12.637 -0.228 1.00 2.50 O ATOM 0 H GLU A 19 68.476 -10.774 -4.836 1.00 0.62 H new ATOM 0 HA GLU A 19 65.548 -11.144 -5.040 1.00 0.64 H new ATOM 0 HB2 GLU A 19 67.279 -12.387 -3.565 1.00 0.75 H new ATOM 0 HB3 GLU A 19 67.494 -10.894 -2.673 1.00 0.75 H new ATOM 0 HG2 GLU A 19 64.749 -11.066 -2.642 1.00 1.47 H new ATOM 0 HG3 GLU A 19 65.154 -12.770 -2.696 1.00 1.47 H new ATOM 305 N PHE A 20 66.809 -8.362 -3.888 1.00 0.58 N ATOM 306 CA PHE A 20 66.411 -6.978 -3.503 1.00 0.59 C ATOM 307 C PHE A 20 65.949 -6.204 -4.742 1.00 0.53 C ATOM 308 O PHE A 20 65.105 -5.335 -4.665 1.00 0.54 O ATOM 309 CB PHE A 20 67.675 -6.348 -2.919 1.00 0.67 C ATOM 310 CG PHE A 20 67.609 -6.384 -1.411 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.456 -5.942 -0.748 1.00 1.85 C ATOM 312 CD2 PHE A 20 68.700 -6.859 -0.673 1.00 1.87 C ATOM 313 CE1 PHE A 20 66.397 -5.976 0.650 1.00 2.52 C ATOM 314 CE2 PHE A 20 68.639 -6.892 0.726 1.00 2.57 C ATOM 315 CZ PHE A 20 67.488 -6.450 1.387 1.00 2.67 C ATOM 0 H PHE A 20 67.814 -8.522 -3.957 1.00 0.58 H new ATOM 0 HA PHE A 20 65.586 -6.966 -2.790 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.556 -6.887 -3.267 1.00 0.67 H new ATOM 0 HB3 PHE A 20 67.773 -5.319 -3.264 1.00 0.67 H new ATOM 0 HD1 PHE A 20 65.613 -5.575 -1.316 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.589 -7.200 -1.183 1.00 1.87 H new ATOM 0 HE1 PHE A 20 65.508 -5.636 1.161 1.00 2.52 H new ATOM 0 HE2 PHE A 20 69.481 -7.259 1.295 1.00 2.57 H new ATOM 0 HZ PHE A 20 67.441 -6.475 2.466 1.00 2.67 H new ATOM 325 N LYS A 21 66.498 -6.519 -5.883 1.00 0.53 N ATOM 326 CA LYS A 21 66.092 -5.806 -7.128 1.00 0.53 C ATOM 327 C LYS A 21 64.640 -6.145 -7.476 1.00 0.50 C ATOM 328 O LYS A 21 63.890 -5.307 -7.937 1.00 0.63 O ATOM 329 CB LYS A 21 67.038 -6.329 -8.209 1.00 0.61 C ATOM 330 CG LYS A 21 66.946 -5.436 -9.448 1.00 0.68 C ATOM 331 CD LYS A 21 67.322 -6.247 -10.689 1.00 1.26 C ATOM 332 CE LYS A 21 67.769 -5.299 -11.805 1.00 1.85 C ATOM 333 NZ LYS A 21 68.508 -6.160 -12.770 1.00 1.94 N ATOM 0 H LYS A 21 67.210 -7.239 -6.007 1.00 0.53 H new ATOM 0 HA LYS A 21 66.152 -4.723 -7.025 1.00 0.53 H new ATOM 0 HB2 LYS A 21 68.062 -6.344 -7.834 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.778 -7.355 -8.468 1.00 0.61 H new ATOM 0 HG2 LYS A 21 65.935 -5.041 -9.551 1.00 0.68 H new ATOM 0 HG3 LYS A 21 67.613 -4.580 -9.343 1.00 0.68 H new ATOM 0 HD2 LYS A 21 68.123 -6.947 -10.450 1.00 1.26 H new ATOM 0 HD3 LYS A 21 66.469 -6.840 -11.021 1.00 1.26 H new ATOM 0 HE2 LYS A 21 66.914 -4.818 -12.280 1.00 1.85 H new ATOM 0 HE3 LYS A 21 68.406 -4.505 -11.416 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 68.846 -5.580 -13.564 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 69.320 -6.599 -12.292 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 67.874 -6.903 -13.129 1.00 1.94 H new ATOM 347 N ALA A 22 64.237 -7.367 -7.257 1.00 0.51 N ATOM 348 CA ALA A 22 62.833 -7.760 -7.575 1.00 0.60 C ATOM 349 C ALA A 22 61.865 -7.132 -6.567 1.00 0.51 C ATOM 350 O ALA A 22 60.664 -7.281 -6.671 1.00 0.50 O ATOM 351 CB ALA A 22 62.813 -9.284 -7.459 1.00 0.76 C ATOM 0 H ALA A 22 64.819 -8.111 -6.872 1.00 0.51 H new ATOM 0 HA ALA A 22 62.524 -7.422 -8.564 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.811 -9.653 -7.679 1.00 0.76 H new ATOM 0 HB2 ALA A 22 63.521 -9.712 -8.169 1.00 0.76 H new ATOM 0 HB3 ALA A 22 63.093 -9.576 -6.447 1.00 0.76 H new ATOM 357 N ALA A 23 62.377 -6.432 -5.592 1.00 0.51 N ATOM 358 CA ALA A 23 61.483 -5.797 -4.580 1.00 0.47 C ATOM 359 C ALA A 23 61.694 -4.281 -4.566 1.00 0.43 C ATOM 360 O ALA A 23 60.903 -3.539 -4.017 1.00 0.46 O ATOM 361 CB ALA A 23 61.900 -6.409 -3.242 1.00 0.58 C ATOM 0 H ALA A 23 63.375 -6.272 -5.452 1.00 0.51 H new ATOM 0 HA ALA A 23 60.428 -5.969 -4.795 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.286 -5.991 -2.444 1.00 0.58 H new ATOM 0 HB2 ALA A 23 61.762 -7.490 -3.278 1.00 0.58 H new ATOM 0 HB3 ALA A 23 62.949 -6.183 -3.050 1.00 0.58 H new ATOM 367 N PHE A 24 62.755 -3.815 -5.166 1.00 0.54 N ATOM 368 CA PHE A 24 63.017 -2.347 -5.187 1.00 0.56 C ATOM 369 C PHE A 24 62.495 -1.738 -6.492 1.00 0.56 C ATOM 370 O PHE A 24 61.805 -0.737 -6.489 1.00 0.60 O ATOM 371 CB PHE A 24 64.539 -2.219 -5.103 1.00 0.66 C ATOM 372 CG PHE A 24 64.953 -0.823 -5.504 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.184 -0.522 -6.851 1.00 1.24 C ATOM 374 CD2 PHE A 24 65.106 0.170 -4.528 1.00 1.45 C ATOM 375 CE1 PHE A 24 65.569 0.772 -7.223 1.00 1.24 C ATOM 376 CE2 PHE A 24 65.491 1.464 -4.900 1.00 1.61 C ATOM 377 CZ PHE A 24 65.723 1.765 -6.247 1.00 0.94 C ATOM 0 H PHE A 24 63.452 -4.387 -5.643 1.00 0.54 H new ATOM 0 HA PHE A 24 62.519 -1.823 -4.371 1.00 0.56 H new ATOM 0 HB2 PHE A 24 64.877 -2.432 -4.089 1.00 0.66 H new ATOM 0 HB3 PHE A 24 65.012 -2.951 -5.757 1.00 0.66 H new ATOM 0 HD1 PHE A 24 65.065 -1.288 -7.604 1.00 1.24 H new ATOM 0 HD2 PHE A 24 64.927 -0.062 -3.489 1.00 1.45 H new ATOM 0 HE1 PHE A 24 65.747 1.004 -8.263 1.00 1.24 H new ATOM 0 HE2 PHE A 24 65.609 2.230 -4.147 1.00 1.61 H new ATOM 0 HZ PHE A 24 66.021 2.763 -6.534 1.00 0.94 H new ATOM 387 N ASP A 25 62.818 -2.334 -7.606 1.00 0.58 N ATOM 388 CA ASP A 25 62.344 -1.789 -8.911 1.00 0.64 C ATOM 389 C ASP A 25 60.813 -1.735 -8.939 1.00 0.66 C ATOM 390 O ASP A 25 60.222 -1.006 -9.711 1.00 0.76 O ATOM 391 CB ASP A 25 62.863 -2.774 -9.961 1.00 0.68 C ATOM 392 CG ASP A 25 63.680 -2.022 -11.016 1.00 1.05 C ATOM 393 OD1 ASP A 25 63.794 -0.813 -10.899 1.00 1.58 O ATOM 394 OD2 ASP A 25 64.179 -2.669 -11.922 1.00 1.78 O ATOM 0 H ASP A 25 63.390 -3.176 -7.670 1.00 0.58 H new ATOM 0 HA ASP A 25 62.701 -0.774 -9.089 1.00 0.64 H new ATOM 0 HB2 ASP A 25 63.480 -3.536 -9.485 1.00 0.68 H new ATOM 0 HB3 ASP A 25 62.027 -3.290 -10.434 1.00 0.68 H new ATOM 399 N ILE A 26 60.166 -2.501 -8.104 1.00 0.61 N ATOM 400 CA ILE A 26 58.676 -2.494 -8.088 1.00 0.67 C ATOM 401 C ILE A 26 58.147 -1.173 -7.519 1.00 0.73 C ATOM 402 O ILE A 26 56.956 -0.943 -7.471 1.00 0.99 O ATOM 403 CB ILE A 26 58.291 -3.658 -7.182 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.625 -4.973 -7.892 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.790 -3.599 -6.885 1.00 0.83 C ATOM 406 CD1 ILE A 26 57.940 -6.132 -7.171 1.00 0.84 C ATOM 0 H ILE A 26 60.605 -3.131 -7.432 1.00 0.61 H new ATOM 0 HA ILE A 26 58.255 -2.592 -9.088 1.00 0.67 H new ATOM 0 HB ILE A 26 58.844 -3.597 -6.245 1.00 0.70 H new ATOM 0 HG12 ILE A 26 58.295 -4.931 -8.930 1.00 0.66 H new ATOM 0 HG13 ILE A 26 59.704 -5.127 -7.906 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.514 -4.431 -6.237 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.554 -2.658 -6.387 1.00 0.83 H new ATOM 0 HG23 ILE A 26 56.231 -3.666 -7.819 1.00 0.83 H new ATOM 0 HD11 ILE A 26 58.178 -7.067 -7.677 1.00 0.84 H new ATOM 0 HD12 ILE A 26 58.291 -6.178 -6.140 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.861 -5.979 -7.180 1.00 0.84 H new ATOM 418 N PHE A 27 59.021 -0.307 -7.085 1.00 0.57 N ATOM 419 CA PHE A 27 58.558 0.994 -6.519 1.00 0.63 C ATOM 420 C PHE A 27 59.103 2.161 -7.349 1.00 0.59 C ATOM 421 O PHE A 27 59.139 3.290 -6.901 1.00 0.67 O ATOM 422 CB PHE A 27 59.121 1.031 -5.098 1.00 0.70 C ATOM 423 CG PHE A 27 58.384 0.030 -4.240 1.00 0.67 C ATOM 424 CD1 PHE A 27 58.644 -1.339 -4.381 1.00 1.44 C ATOM 425 CD2 PHE A 27 57.439 0.471 -3.305 1.00 1.17 C ATOM 426 CE1 PHE A 27 57.959 -2.266 -3.586 1.00 1.65 C ATOM 427 CE2 PHE A 27 56.754 -0.458 -2.511 1.00 1.20 C ATOM 428 CZ PHE A 27 57.015 -1.826 -2.652 1.00 1.09 C ATOM 0 H PHE A 27 60.032 -0.442 -7.097 1.00 0.57 H new ATOM 0 HA PHE A 27 57.472 1.084 -6.528 1.00 0.63 H new ATOM 0 HB2 PHE A 27 60.186 0.801 -5.111 1.00 0.70 H new ATOM 0 HB3 PHE A 27 59.016 2.032 -4.680 1.00 0.70 H new ATOM 0 HD1 PHE A 27 59.372 -1.679 -5.102 1.00 1.44 H new ATOM 0 HD2 PHE A 27 57.238 1.527 -3.196 1.00 1.17 H new ATOM 0 HE1 PHE A 27 58.160 -3.322 -3.694 1.00 1.65 H new ATOM 0 HE2 PHE A 27 56.025 -0.119 -1.790 1.00 1.20 H new ATOM 0 HZ PHE A 27 56.487 -2.542 -2.039 1.00 1.09 H new ATOM 438 N VAL A 28 59.524 1.900 -8.557 1.00 0.58 N ATOM 439 CA VAL A 28 60.059 2.999 -9.413 1.00 0.59 C ATOM 440 C VAL A 28 58.937 3.581 -10.278 1.00 0.64 C ATOM 441 O VAL A 28 59.176 4.169 -11.314 1.00 0.73 O ATOM 442 CB VAL A 28 61.126 2.340 -10.287 1.00 0.60 C ATOM 443 CG1 VAL A 28 61.729 3.384 -11.231 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.230 1.763 -9.397 1.00 1.37 C ATOM 0 H VAL A 28 59.521 0.976 -8.988 1.00 0.58 H new ATOM 0 HA VAL A 28 60.469 3.821 -8.826 1.00 0.59 H new ATOM 0 HB VAL A 28 60.672 1.539 -10.871 1.00 0.60 H new ATOM 0 HG11 VAL A 28 62.490 2.914 -11.854 1.00 1.41 H new ATOM 0 HG12 VAL A 28 60.945 3.797 -11.865 1.00 1.41 H new ATOM 0 HG13 VAL A 28 62.182 4.185 -10.646 1.00 1.41 H new ATOM 0 HG21 VAL A 28 62.991 1.293 -10.020 1.00 1.37 H new ATOM 0 HG22 VAL A 28 62.683 2.564 -8.813 1.00 1.37 H new ATOM 0 HG23 VAL A 28 61.803 1.020 -8.723 1.00 1.37 H new ATOM 454 N LEU A 29 57.712 3.419 -9.857 1.00 0.75 N ATOM 455 CA LEU A 29 56.568 3.961 -10.649 1.00 0.91 C ATOM 456 C LEU A 29 56.881 5.375 -11.145 1.00 1.10 C ATOM 457 O LEU A 29 56.641 5.708 -12.289 1.00 1.54 O ATOM 458 CB LEU A 29 55.388 3.981 -9.675 1.00 1.17 C ATOM 459 CG LEU A 29 55.794 4.702 -8.386 1.00 1.49 C ATOM 460 CD1 LEU A 29 55.401 6.176 -8.479 1.00 2.09 C ATOM 461 CD2 LEU A 29 55.077 4.059 -7.196 1.00 1.73 C ATOM 0 H LEU A 29 57.453 2.934 -8.998 1.00 0.75 H new ATOM 0 HA LEU A 29 56.359 3.359 -11.533 1.00 0.91 H new ATOM 0 HB2 LEU A 29 54.536 4.484 -10.132 1.00 1.17 H new ATOM 0 HB3 LEU A 29 55.073 2.962 -9.449 1.00 1.17 H new ATOM 0 HG LEU A 29 56.872 4.622 -8.250 1.00 1.49 H new ATOM 0 HD11 LEU A 29 55.690 6.688 -7.561 1.00 2.09 H new ATOM 0 HD12 LEU A 29 55.909 6.635 -9.327 1.00 2.09 H new ATOM 0 HD13 LEU A 29 54.323 6.257 -8.615 1.00 2.09 H new ATOM 0 HD21 LEU A 29 55.365 4.571 -6.278 1.00 1.73 H new ATOM 0 HD22 LEU A 29 53.999 4.140 -7.334 1.00 1.73 H new ATOM 0 HD23 LEU A 29 55.356 3.008 -7.128 1.00 1.73 H new ATOM 473 N GLY A 30 57.411 6.212 -10.295 1.00 1.47 N ATOM 474 CA GLY A 30 57.732 7.604 -10.722 1.00 1.89 C ATOM 475 C GLY A 30 59.231 7.859 -10.555 1.00 1.94 C ATOM 476 O GLY A 30 59.769 7.772 -9.469 1.00 2.46 O ATOM 0 H GLY A 30 57.635 5.993 -9.324 1.00 1.47 H new ATOM 0 HA2 GLY A 30 57.441 7.752 -11.762 1.00 1.89 H new ATOM 0 HA3 GLY A 30 57.163 8.318 -10.127 1.00 1.89 H new ATOM 480 N ALA A 31 59.910 8.176 -11.624 1.00 1.89 N ATOM 481 CA ALA A 31 61.375 8.440 -11.533 1.00 2.14 C ATOM 482 C ALA A 31 61.978 8.545 -12.935 1.00 2.28 C ATOM 483 O ALA A 31 61.273 8.575 -13.924 1.00 2.46 O ATOM 484 CB ALA A 31 61.952 7.233 -10.791 1.00 1.97 C ATOM 0 H ALA A 31 59.512 8.264 -12.559 1.00 1.89 H new ATOM 0 HA ALA A 31 61.595 9.376 -11.019 1.00 2.14 H new ATOM 0 HB1 ALA A 31 63.030 7.353 -10.684 1.00 1.97 H new ATOM 0 HB2 ALA A 31 61.495 7.160 -9.804 1.00 1.97 H new ATOM 0 HB3 ALA A 31 61.742 6.325 -11.356 1.00 1.97 H new ATOM 490 N GLU A 32 63.277 8.598 -13.029 1.00 2.73 N ATOM 491 CA GLU A 32 63.925 8.698 -14.368 1.00 2.98 C ATOM 492 C GLU A 32 65.271 7.969 -14.355 1.00 2.33 C ATOM 493 O GLU A 32 66.156 8.263 -15.133 1.00 2.34 O ATOM 494 CB GLU A 32 64.125 10.195 -14.602 1.00 3.71 C ATOM 495 CG GLU A 32 64.959 10.784 -13.463 1.00 4.48 C ATOM 496 CD GLU A 32 66.139 11.566 -14.043 1.00 5.14 C ATOM 497 OE1 GLU A 32 65.898 12.466 -14.829 1.00 5.38 O ATOM 498 OE2 GLU A 32 67.264 11.251 -13.691 1.00 5.71 O ATOM 0 H GLU A 32 63.919 8.576 -12.237 1.00 2.73 H new ATOM 0 HA GLU A 32 63.324 8.242 -15.155 1.00 2.98 H new ATOM 0 HB2 GLU A 32 64.625 10.361 -15.556 1.00 3.71 H new ATOM 0 HB3 GLU A 32 63.159 10.697 -14.657 1.00 3.71 H new ATOM 0 HG2 GLU A 32 64.342 11.439 -12.848 1.00 4.48 H new ATOM 0 HG3 GLU A 32 65.322 9.987 -12.814 1.00 4.48 H new ATOM 505 N ASP A 33 65.430 7.020 -13.473 1.00 2.13 N ATOM 506 CA ASP A 33 66.718 6.272 -13.407 1.00 2.25 C ATOM 507 C ASP A 33 66.530 4.965 -12.630 1.00 1.67 C ATOM 508 O ASP A 33 67.297 4.642 -11.745 1.00 2.00 O ATOM 509 CB ASP A 33 67.676 7.205 -12.665 1.00 3.20 C ATOM 510 CG ASP A 33 68.858 7.549 -13.572 1.00 3.87 C ATOM 511 OD1 ASP A 33 68.683 7.522 -14.778 1.00 4.16 O ATOM 512 OD2 ASP A 33 69.920 7.836 -13.043 1.00 4.49 O ATOM 0 H ASP A 33 64.724 6.730 -12.796 1.00 2.13 H new ATOM 0 HA ASP A 33 67.093 6.003 -14.394 1.00 2.25 H new ATOM 0 HB2 ASP A 33 67.156 8.115 -12.367 1.00 3.20 H new ATOM 0 HB3 ASP A 33 68.031 6.727 -11.752 1.00 3.20 H new ATOM 517 N GLY A 34 65.513 4.213 -12.954 1.00 1.10 N ATOM 518 CA GLY A 34 65.277 2.929 -12.234 1.00 1.18 C ATOM 519 C GLY A 34 65.427 3.152 -10.729 1.00 0.92 C ATOM 520 O GLY A 34 66.030 2.361 -10.031 1.00 1.03 O ATOM 0 H GLY A 34 64.836 4.432 -13.685 1.00 1.10 H new ATOM 0 HA2 GLY A 34 64.279 2.552 -12.459 1.00 1.18 H new ATOM 0 HA3 GLY A 34 65.987 2.174 -12.573 1.00 1.18 H new ATOM 524 N CYS A 35 64.882 4.225 -10.222 1.00 0.78 N ATOM 525 CA CYS A 35 64.993 4.499 -8.759 1.00 0.68 C ATOM 526 C CYS A 35 63.598 4.607 -8.137 1.00 0.69 C ATOM 527 O CYS A 35 62.609 4.732 -8.830 1.00 0.89 O ATOM 528 CB CYS A 35 65.728 5.837 -8.665 1.00 0.78 C ATOM 529 SG CYS A 35 64.789 7.103 -9.553 1.00 1.27 S ATOM 0 H CYS A 35 64.365 4.923 -10.756 1.00 0.78 H new ATOM 0 HA CYS A 35 65.518 3.707 -8.226 1.00 0.68 H new ATOM 0 HB2 CYS A 35 65.850 6.125 -7.621 1.00 0.78 H new ATOM 0 HB3 CYS A 35 66.728 5.746 -9.089 1.00 0.78 H new ATOM 0 HG CYS A 35 64.817 6.850 -10.828 1.00 1.27 H new ATOM 535 N ILE A 36 63.509 4.561 -6.835 1.00 0.57 N ATOM 536 CA ILE A 36 62.173 4.662 -6.181 1.00 0.57 C ATOM 537 C ILE A 36 62.103 5.914 -5.303 1.00 0.50 C ATOM 538 O ILE A 36 63.094 6.581 -5.075 1.00 0.60 O ATOM 539 CB ILE A 36 62.051 3.402 -5.326 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.027 3.487 -4.151 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.385 2.175 -6.176 1.00 0.72 C ATOM 542 CD1 ILE A 36 62.762 2.334 -3.181 1.00 0.75 C ATOM 0 H ILE A 36 64.300 4.458 -6.199 1.00 0.57 H new ATOM 0 HA ILE A 36 61.366 4.740 -6.909 1.00 0.57 H new ATOM 0 HB ILE A 36 61.032 3.317 -4.948 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.054 3.442 -4.514 1.00 0.60 H new ATOM 0 HG13 ILE A 36 62.912 4.442 -3.638 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.298 1.276 -5.566 1.00 0.72 H new ATOM 0 HG22 ILE A 36 61.691 2.113 -7.015 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.404 2.260 -6.554 1.00 0.72 H new ATOM 0 HD11 ILE A 36 63.458 2.395 -2.344 1.00 0.75 H new ATOM 0 HD12 ILE A 36 61.740 2.400 -2.808 1.00 0.75 H new ATOM 0 HD13 ILE A 36 62.899 1.384 -3.698 1.00 0.75 H new ATOM 554 N SER A 37 60.941 6.236 -4.806 1.00 0.54 N ATOM 555 CA SER A 37 60.807 7.443 -3.941 1.00 0.50 C ATOM 556 C SER A 37 61.135 7.086 -2.488 1.00 0.48 C ATOM 557 O SER A 37 60.627 6.125 -1.947 1.00 0.60 O ATOM 558 CB SER A 37 59.346 7.867 -4.075 1.00 0.55 C ATOM 559 OG SER A 37 59.270 9.286 -4.107 1.00 1.02 O ATOM 0 H SER A 37 60.078 5.716 -4.961 1.00 0.54 H new ATOM 0 HA SER A 37 61.488 8.242 -4.234 1.00 0.50 H new ATOM 0 HB2 SER A 37 58.916 7.448 -4.984 1.00 0.55 H new ATOM 0 HB3 SER A 37 58.765 7.479 -3.239 1.00 0.55 H new ATOM 0 HG SER A 37 58.334 9.562 -4.195 1.00 1.02 H new ATOM 565 N THR A 38 61.981 7.852 -1.855 1.00 0.48 N ATOM 566 CA THR A 38 62.340 7.551 -0.439 1.00 0.53 C ATOM 567 C THR A 38 61.074 7.298 0.384 1.00 0.53 C ATOM 568 O THR A 38 61.069 6.501 1.300 1.00 0.59 O ATOM 569 CB THR A 38 63.066 8.801 0.060 1.00 0.64 C ATOM 570 OG1 THR A 38 62.288 9.951 -0.239 1.00 0.62 O ATOM 571 CG2 THR A 38 64.429 8.912 -0.627 1.00 0.85 C ATOM 0 H THR A 38 62.438 8.671 -2.255 1.00 0.48 H new ATOM 0 HA THR A 38 62.960 6.659 -0.350 1.00 0.53 H new ATOM 0 HB THR A 38 63.210 8.730 1.138 1.00 0.64 H new ATOM 0 HG1 THR A 38 62.752 10.752 0.082 1.00 0.62 H new ATOM 0 HG21 THR A 38 64.945 9.803 -0.270 1.00 0.85 H new ATOM 0 HG22 THR A 38 65.026 8.030 -0.395 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.288 8.982 -1.706 1.00 0.85 H new ATOM 579 N LYS A 39 60.002 7.970 0.065 1.00 0.60 N ATOM 580 CA LYS A 39 58.739 7.764 0.831 1.00 0.73 C ATOM 581 C LYS A 39 58.174 6.369 0.553 1.00 0.66 C ATOM 582 O LYS A 39 57.266 5.912 1.217 1.00 0.87 O ATOM 583 CB LYS A 39 57.780 8.839 0.315 1.00 0.90 C ATOM 584 CG LYS A 39 58.408 10.220 0.507 1.00 1.78 C ATOM 585 CD LYS A 39 57.303 11.277 0.587 1.00 2.12 C ATOM 586 CE LYS A 39 57.684 12.336 1.623 1.00 2.70 C ATOM 587 NZ LYS A 39 57.921 13.576 0.833 1.00 2.96 N ATOM 0 H LYS A 39 59.945 8.652 -0.692 1.00 0.60 H new ATOM 0 HA LYS A 39 58.894 7.838 1.907 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.562 8.671 -0.740 1.00 0.90 H new ATOM 0 HB3 LYS A 39 56.832 8.782 0.849 1.00 0.90 H new ATOM 0 HG2 LYS A 39 59.007 10.235 1.417 1.00 1.78 H new ATOM 0 HG3 LYS A 39 59.081 10.444 -0.321 1.00 1.78 H new ATOM 0 HD2 LYS A 39 57.159 11.742 -0.388 1.00 2.12 H new ATOM 0 HD3 LYS A 39 56.357 10.810 0.860 1.00 2.12 H new ATOM 0 HE2 LYS A 39 56.888 12.479 2.353 1.00 2.70 H new ATOM 0 HE3 LYS A 39 58.576 12.044 2.177 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 58.187 14.350 1.474 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 58.689 13.412 0.151 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 57.053 13.833 0.322 1.00 2.96 H new ATOM 601 N GLU A 40 58.707 5.689 -0.425 1.00 0.52 N ATOM 602 CA GLU A 40 58.201 4.324 -0.747 1.00 0.56 C ATOM 603 C GLU A 40 59.092 3.262 -0.096 1.00 0.52 C ATOM 604 O GLU A 40 58.624 2.228 0.336 1.00 0.59 O ATOM 605 CB GLU A 40 58.272 4.227 -2.271 1.00 0.71 C ATOM 606 CG GLU A 40 57.247 5.177 -2.891 1.00 1.06 C ATOM 607 CD GLU A 40 55.847 4.821 -2.386 1.00 1.41 C ATOM 608 OE1 GLU A 40 55.467 3.669 -2.517 1.00 1.60 O ATOM 609 OE2 GLU A 40 55.179 5.705 -1.877 1.00 2.23 O ATOM 0 H GLU A 40 59.471 6.019 -1.015 1.00 0.52 H new ATOM 0 HA GLU A 40 57.190 4.158 -0.375 1.00 0.56 H new ATOM 0 HB2 GLU A 40 59.274 4.481 -2.616 1.00 0.71 H new ATOM 0 HB3 GLU A 40 58.075 3.204 -2.590 1.00 0.71 H new ATOM 0 HG2 GLU A 40 57.487 6.208 -2.631 1.00 1.06 H new ATOM 0 HG3 GLU A 40 57.281 5.106 -3.978 1.00 1.06 H new ATOM 616 N LEU A 41 60.372 3.508 -0.022 1.00 0.51 N ATOM 617 CA LEU A 41 61.287 2.511 0.601 1.00 0.54 C ATOM 618 C LEU A 41 60.663 1.948 1.882 1.00 0.56 C ATOM 619 O LEU A 41 60.819 0.786 2.201 1.00 0.70 O ATOM 620 CB LEU A 41 62.564 3.290 0.925 1.00 0.62 C ATOM 621 CG LEU A 41 63.784 2.424 0.607 1.00 0.64 C ATOM 622 CD1 LEU A 41 65.039 3.078 1.188 1.00 1.18 C ATOM 623 CD2 LEU A 41 63.599 1.037 1.226 1.00 1.40 C ATOM 0 H LEU A 41 60.823 4.356 -0.366 1.00 0.51 H new ATOM 0 HA LEU A 41 61.482 1.664 -0.057 1.00 0.54 H new ATOM 0 HB2 LEU A 41 62.598 4.212 0.344 1.00 0.62 H new ATOM 0 HB3 LEU A 41 62.572 3.576 1.977 1.00 0.62 H new ATOM 0 HG LEU A 41 63.891 2.329 -0.474 1.00 0.64 H new ATOM 0 HD11 LEU A 41 65.909 2.461 0.962 1.00 1.18 H new ATOM 0 HD12 LEU A 41 65.171 4.067 0.748 1.00 1.18 H new ATOM 0 HD13 LEU A 41 64.933 3.173 2.269 1.00 1.18 H new ATOM 0 HD21 LEU A 41 64.468 0.419 1.000 1.00 1.40 H new ATOM 0 HD22 LEU A 41 63.492 1.132 2.307 1.00 1.40 H new ATOM 0 HD23 LEU A 41 62.705 0.571 0.813 1.00 1.40 H new ATOM 635 N GLY A 42 59.955 2.762 2.617 1.00 0.57 N ATOM 636 CA GLY A 42 59.321 2.271 3.874 1.00 0.60 C ATOM 637 C GLY A 42 58.554 0.978 3.590 1.00 0.55 C ATOM 638 O GLY A 42 58.785 -0.040 4.210 1.00 0.57 O ATOM 0 H GLY A 42 59.788 3.745 2.402 1.00 0.57 H new ATOM 0 HA2 GLY A 42 60.083 2.095 4.633 1.00 0.60 H new ATOM 0 HA3 GLY A 42 58.644 3.027 4.272 1.00 0.60 H new ATOM 642 N LYS A 43 57.644 1.010 2.655 1.00 0.57 N ATOM 643 CA LYS A 43 56.864 -0.219 2.333 1.00 0.58 C ATOM 644 C LYS A 43 57.794 -1.307 1.788 1.00 0.56 C ATOM 645 O LYS A 43 57.562 -2.484 1.973 1.00 0.60 O ATOM 646 CB LYS A 43 55.864 0.215 1.261 1.00 0.65 C ATOM 647 CG LYS A 43 54.949 1.303 1.829 1.00 0.99 C ATOM 648 CD LYS A 43 54.406 2.163 0.685 1.00 1.28 C ATOM 649 CE LYS A 43 53.673 3.377 1.261 1.00 1.53 C ATOM 650 NZ LYS A 43 54.744 4.248 1.826 1.00 1.86 N ATOM 0 H LYS A 43 57.407 1.833 2.101 1.00 0.57 H new ATOM 0 HA LYS A 43 56.367 -0.634 3.210 1.00 0.58 H new ATOM 0 HB2 LYS A 43 56.393 0.590 0.385 1.00 0.65 H new ATOM 0 HB3 LYS A 43 55.272 -0.639 0.934 1.00 0.65 H new ATOM 0 HG2 LYS A 43 54.125 0.849 2.379 1.00 0.99 H new ATOM 0 HG3 LYS A 43 55.500 1.924 2.535 1.00 0.99 H new ATOM 0 HD2 LYS A 43 55.223 2.490 0.042 1.00 1.28 H new ATOM 0 HD3 LYS A 43 53.728 1.576 0.065 1.00 1.28 H new ATOM 0 HE2 LYS A 43 53.108 3.899 0.489 1.00 1.53 H new ATOM 0 HE3 LYS A 43 52.961 3.079 2.031 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 54.455 5.244 1.755 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 54.900 4.003 2.825 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 55.625 4.104 1.293 1.00 1.86 H new ATOM 664 N VAL A 44 58.846 -0.920 1.119 1.00 0.54 N ATOM 665 CA VAL A 44 59.790 -1.933 0.564 1.00 0.56 C ATOM 666 C VAL A 44 60.647 -2.523 1.689 1.00 0.59 C ATOM 667 O VAL A 44 61.273 -3.553 1.530 1.00 0.57 O ATOM 668 CB VAL A 44 60.654 -1.158 -0.435 1.00 0.59 C ATOM 669 CG1 VAL A 44 61.968 -1.903 -0.679 1.00 1.36 C ATOM 670 CG2 VAL A 44 59.898 -1.023 -1.759 1.00 1.36 C ATOM 0 H VAL A 44 59.093 0.052 0.933 1.00 0.54 H new ATOM 0 HA VAL A 44 59.277 -2.770 0.089 1.00 0.56 H new ATOM 0 HB VAL A 44 60.872 -0.170 -0.029 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.576 -1.345 -1.391 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.510 -2.003 0.262 1.00 1.36 H new ATOM 0 HG13 VAL A 44 61.755 -2.893 -1.082 1.00 1.36 H new ATOM 0 HG21 VAL A 44 60.510 -0.472 -2.473 1.00 1.36 H new ATOM 0 HG22 VAL A 44 59.681 -2.014 -2.157 1.00 1.36 H new ATOM 0 HG23 VAL A 44 58.964 -0.487 -1.592 1.00 1.36 H new ATOM 680 N MET A 45 60.680 -1.881 2.824 1.00 0.74 N ATOM 681 CA MET A 45 61.496 -2.407 3.954 1.00 0.84 C ATOM 682 C MET A 45 60.721 -3.496 4.704 1.00 0.86 C ATOM 683 O MET A 45 61.276 -4.498 5.109 1.00 0.89 O ATOM 684 CB MET A 45 61.743 -1.203 4.862 1.00 0.96 C ATOM 685 CG MET A 45 62.893 -0.366 4.299 1.00 1.12 C ATOM 686 SD MET A 45 64.453 -0.911 5.040 1.00 1.48 S ATOM 687 CE MET A 45 65.389 0.610 4.747 1.00 0.73 C ATOM 0 H MET A 45 60.177 -1.015 3.018 1.00 0.74 H new ATOM 0 HA MET A 45 62.429 -2.857 3.614 1.00 0.84 H new ATOM 0 HB2 MET A 45 60.840 -0.597 4.934 1.00 0.96 H new ATOM 0 HB3 MET A 45 61.983 -1.538 5.871 1.00 0.96 H new ATOM 0 HG2 MET A 45 62.937 -0.471 3.215 1.00 1.12 H new ATOM 0 HG3 MET A 45 62.726 0.690 4.511 1.00 1.12 H new ATOM 0 HE1 MET A 45 66.402 0.494 5.133 1.00 0.73 H new ATOM 0 HE2 MET A 45 65.430 0.812 3.677 1.00 0.73 H new ATOM 0 HE3 MET A 45 64.900 1.442 5.255 1.00 0.73 H new ATOM 697 N ARG A 46 59.443 -3.308 4.888 1.00 0.94 N ATOM 698 CA ARG A 46 58.637 -4.334 5.609 1.00 1.04 C ATOM 699 C ARG A 46 58.227 -5.453 4.649 1.00 1.00 C ATOM 700 O ARG A 46 57.757 -6.496 5.059 1.00 1.04 O ATOM 701 CB ARG A 46 57.405 -3.586 6.115 1.00 1.21 C ATOM 702 CG ARG A 46 56.617 -3.045 4.924 1.00 1.04 C ATOM 703 CD ARG A 46 55.364 -3.897 4.709 1.00 1.77 C ATOM 704 NE ARG A 46 54.258 -2.917 4.524 1.00 2.29 N ATOM 705 CZ ARG A 46 53.159 -3.279 3.920 1.00 2.76 C ATOM 706 NH1 ARG A 46 52.489 -4.315 4.349 1.00 3.10 N ATOM 707 NH2 ARG A 46 52.730 -2.607 2.887 1.00 3.45 N ATOM 0 H ARG A 46 58.923 -2.490 4.571 1.00 0.94 H new ATOM 0 HA ARG A 46 59.194 -4.800 6.422 1.00 1.04 H new ATOM 0 HB2 ARG A 46 56.778 -4.253 6.707 1.00 1.21 H new ATOM 0 HB3 ARG A 46 57.706 -2.767 6.769 1.00 1.21 H new ATOM 0 HG2 ARG A 46 56.337 -2.007 5.101 1.00 1.04 H new ATOM 0 HG3 ARG A 46 57.237 -3.059 4.028 1.00 1.04 H new ATOM 0 HD2 ARG A 46 55.470 -4.542 3.836 1.00 1.77 H new ATOM 0 HD3 ARG A 46 55.177 -4.546 5.564 1.00 1.77 H new ATOM 0 HE ARG A 46 54.359 -1.963 4.869 1.00 2.29 H new ATOM 0 HH11 ARG A 46 52.825 -4.841 5.156 1.00 3.10 H new ATOM 0 HH12 ARG A 46 51.630 -4.598 3.877 1.00 3.10 H new ATOM 0 HH21 ARG A 46 53.254 -1.799 2.551 1.00 3.45 H new ATOM 0 HH22 ARG A 46 51.871 -2.890 2.415 1.00 3.45 H new ATOM 721 N MET A 47 58.400 -5.244 3.372 1.00 0.98 N ATOM 722 CA MET A 47 58.019 -6.295 2.385 1.00 1.04 C ATOM 723 C MET A 47 58.958 -7.499 2.503 1.00 0.99 C ATOM 724 O MET A 47 58.544 -8.635 2.381 1.00 1.07 O ATOM 725 CB MET A 47 58.170 -5.628 1.018 1.00 1.19 C ATOM 726 CG MET A 47 56.991 -4.683 0.779 1.00 1.37 C ATOM 727 SD MET A 47 55.769 -5.499 -0.279 1.00 1.89 S ATOM 728 CE MET A 47 56.778 -5.566 -1.780 1.00 1.30 C ATOM 0 H MET A 47 58.789 -4.391 2.969 1.00 0.98 H new ATOM 0 HA MET A 47 57.007 -6.666 2.548 1.00 1.04 H new ATOM 0 HB2 MET A 47 59.108 -5.075 0.973 1.00 1.19 H new ATOM 0 HB3 MET A 47 58.208 -6.385 0.234 1.00 1.19 H new ATOM 0 HG2 MET A 47 56.536 -4.404 1.729 1.00 1.37 H new ATOM 0 HG3 MET A 47 57.338 -3.763 0.309 1.00 1.37 H new ATOM 0 HE1 MET A 47 56.156 -5.344 -2.647 1.00 1.30 H new ATOM 0 HE2 MET A 47 57.581 -4.832 -1.712 1.00 1.30 H new ATOM 0 HE3 MET A 47 57.206 -6.563 -1.887 1.00 1.30 H new ATOM 738 N LEU A 48 60.219 -7.261 2.738 1.00 0.93 N ATOM 739 CA LEU A 48 61.181 -8.395 2.861 1.00 0.98 C ATOM 740 C LEU A 48 61.268 -8.859 4.317 1.00 1.32 C ATOM 741 O LEU A 48 61.693 -9.961 4.603 1.00 1.80 O ATOM 742 CB LEU A 48 62.523 -7.828 2.397 1.00 1.21 C ATOM 743 CG LEU A 48 62.519 -7.686 0.875 1.00 1.28 C ATOM 744 CD1 LEU A 48 62.670 -6.212 0.498 1.00 2.11 C ATOM 745 CD2 LEU A 48 63.685 -8.482 0.285 1.00 1.86 C ATOM 0 H LEU A 48 60.625 -6.332 2.850 1.00 0.93 H new ATOM 0 HA LEU A 48 60.878 -9.260 2.270 1.00 0.98 H new ATOM 0 HB2 LEU A 48 62.701 -6.859 2.863 1.00 1.21 H new ATOM 0 HB3 LEU A 48 63.335 -8.485 2.709 1.00 1.21 H new ATOM 0 HG LEU A 48 61.578 -8.068 0.479 1.00 1.28 H new ATOM 0 HD11 LEU A 48 62.667 -6.112 -0.587 1.00 2.11 H new ATOM 0 HD12 LEU A 48 61.841 -5.642 0.917 1.00 2.11 H new ATOM 0 HD13 LEU A 48 63.610 -5.829 0.895 1.00 2.11 H new ATOM 0 HD21 LEU A 48 63.682 -8.381 -0.800 1.00 1.86 H new ATOM 0 HD22 LEU A 48 64.625 -8.099 0.683 1.00 1.86 H new ATOM 0 HD23 LEU A 48 63.579 -9.534 0.552 1.00 1.86 H new ATOM 757 N GLY A 49 60.870 -8.027 5.241 1.00 1.36 N ATOM 758 CA GLY A 49 60.930 -8.423 6.676 1.00 1.95 C ATOM 759 C GLY A 49 61.761 -7.403 7.456 1.00 1.43 C ATOM 760 O GLY A 49 62.623 -7.755 8.236 1.00 1.92 O ATOM 0 H GLY A 49 60.506 -7.091 5.064 1.00 1.36 H new ATOM 0 HA2 GLY A 49 59.923 -8.480 7.090 1.00 1.95 H new ATOM 0 HA3 GLY A 49 61.371 -9.415 6.772 1.00 1.95 H new ATOM 764 N GLN A 50 61.508 -6.138 7.252 1.00 1.21 N ATOM 765 CA GLN A 50 62.283 -5.095 7.983 1.00 1.01 C ATOM 766 C GLN A 50 61.365 -3.932 8.368 1.00 1.02 C ATOM 767 O GLN A 50 60.494 -3.543 7.617 1.00 1.23 O ATOM 768 CB GLN A 50 63.354 -4.631 6.996 1.00 1.43 C ATOM 769 CG GLN A 50 64.739 -4.997 7.535 1.00 1.58 C ATOM 770 CD GLN A 50 65.188 -6.328 6.930 1.00 2.45 C ATOM 771 OE1 GLN A 50 64.488 -6.909 6.124 1.00 3.08 O ATOM 772 NE2 GLN A 50 66.335 -6.838 7.285 1.00 3.14 N ATOM 0 H GLN A 50 60.799 -5.782 6.611 1.00 1.21 H new ATOM 0 HA GLN A 50 62.720 -5.475 8.906 1.00 1.01 H new ATOM 0 HB2 GLN A 50 63.195 -5.099 6.024 1.00 1.43 H new ATOM 0 HB3 GLN A 50 63.283 -3.554 6.847 1.00 1.43 H new ATOM 0 HG2 GLN A 50 65.455 -4.213 7.288 1.00 1.58 H new ATOM 0 HG3 GLN A 50 64.710 -5.071 8.622 1.00 1.58 H new ATOM 0 HE21 GLN A 50 66.922 -6.350 7.961 1.00 3.14 H new ATOM 0 HE22 GLN A 50 66.644 -7.724 6.886 1.00 3.14 H new ATOM 781 N ASN A 51 61.552 -3.376 9.533 1.00 0.98 N ATOM 782 CA ASN A 51 60.685 -2.240 9.961 1.00 1.08 C ATOM 783 C ASN A 51 61.533 -1.134 10.595 1.00 0.93 C ATOM 784 O ASN A 51 61.573 -0.996 11.802 1.00 1.15 O ATOM 785 CB ASN A 51 59.727 -2.839 10.991 1.00 1.52 C ATOM 786 CG ASN A 51 58.514 -3.433 10.273 1.00 1.82 C ATOM 787 OD1 ASN A 51 57.626 -2.715 9.861 1.00 2.25 O ATOM 788 ND2 ASN A 51 58.440 -4.725 10.105 1.00 2.47 N ATOM 0 H ASN A 51 62.265 -3.657 10.206 1.00 0.98 H new ATOM 0 HA ASN A 51 60.153 -1.789 9.123 1.00 1.08 H new ATOM 0 HB2 ASN A 51 60.234 -3.611 11.570 1.00 1.52 H new ATOM 0 HB3 ASN A 51 59.406 -2.071 11.695 1.00 1.52 H new ATOM 0 HD21 ASN A 51 57.636 -5.132 9.627 1.00 2.47 H new ATOM 0 HD22 ASN A 51 59.186 -5.328 10.451 1.00 2.47 H new ATOM 795 N PRO A 52 62.181 -0.380 9.751 1.00 0.72 N ATOM 796 CA PRO A 52 63.037 0.734 10.226 1.00 0.80 C ATOM 797 C PRO A 52 62.171 1.894 10.726 1.00 0.80 C ATOM 798 O PRO A 52 60.969 1.905 10.546 1.00 0.80 O ATOM 799 CB PRO A 52 63.822 1.137 8.981 1.00 0.85 C ATOM 800 CG PRO A 52 62.974 0.701 7.828 1.00 0.79 C ATOM 801 CD PRO A 52 62.177 -0.492 8.289 1.00 0.71 C ATOM 0 HA PRO A 52 63.683 0.456 11.059 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.998 2.212 8.957 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.799 0.654 8.957 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.312 1.507 7.510 1.00 0.79 H new ATOM 0 HG3 PRO A 52 63.594 0.441 6.970 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.163 -0.472 7.890 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.631 -1.427 7.959 1.00 0.71 H new ATOM 809 N THR A 53 62.770 2.870 11.351 1.00 0.87 N ATOM 810 CA THR A 53 61.978 4.026 11.861 1.00 0.92 C ATOM 811 C THR A 53 62.041 5.187 10.864 1.00 0.82 C ATOM 812 O THR A 53 62.994 5.316 10.121 1.00 0.76 O ATOM 813 CB THR A 53 62.645 4.415 13.181 1.00 1.08 C ATOM 814 OG1 THR A 53 62.065 5.617 13.667 1.00 1.26 O ATOM 815 CG2 THR A 53 64.144 4.621 12.958 1.00 1.54 C ATOM 0 H THR A 53 63.773 2.918 11.531 1.00 0.87 H new ATOM 0 HA THR A 53 60.925 3.778 11.996 1.00 0.92 H new ATOM 0 HB THR A 53 62.497 3.619 13.911 1.00 1.08 H new ATOM 0 HG1 THR A 53 62.600 5.960 14.413 1.00 1.26 H new ATOM 0 HG21 THR A 53 64.617 4.898 13.900 1.00 1.54 H new ATOM 0 HG22 THR A 53 64.587 3.697 12.587 1.00 1.54 H new ATOM 0 HG23 THR A 53 64.297 5.415 12.227 1.00 1.54 H new ATOM 823 N PRO A 54 61.016 5.994 10.883 1.00 0.82 N ATOM 824 CA PRO A 54 60.946 7.160 9.969 1.00 0.75 C ATOM 825 C PRO A 54 61.931 8.246 10.412 1.00 0.73 C ATOM 826 O PRO A 54 62.506 8.944 9.601 1.00 0.69 O ATOM 827 CB PRO A 54 59.504 7.639 10.107 1.00 0.83 C ATOM 828 CG PRO A 54 59.065 7.161 11.455 1.00 0.94 C ATOM 829 CD PRO A 54 59.836 5.900 11.751 1.00 0.93 C ATOM 0 HA PRO A 54 61.209 6.915 8.940 1.00 0.75 H new ATOM 0 HB2 PRO A 54 59.440 8.725 10.033 1.00 0.83 H new ATOM 0 HB3 PRO A 54 58.874 7.228 9.318 1.00 0.83 H new ATOM 0 HG2 PRO A 54 59.259 7.918 12.214 1.00 0.94 H new ATOM 0 HG3 PRO A 54 57.992 6.968 11.465 1.00 0.94 H new ATOM 0 HD2 PRO A 54 60.117 5.842 12.802 1.00 0.93 H new ATOM 0 HD3 PRO A 54 59.247 5.010 11.529 1.00 0.93 H new ATOM 837 N GLU A 55 62.130 8.393 11.694 1.00 0.85 N ATOM 838 CA GLU A 55 63.079 9.433 12.184 1.00 0.87 C ATOM 839 C GLU A 55 64.452 9.240 11.533 1.00 0.84 C ATOM 840 O GLU A 55 65.143 10.191 11.226 1.00 0.82 O ATOM 841 CB GLU A 55 63.164 9.215 13.695 1.00 1.02 C ATOM 842 CG GLU A 55 61.771 9.368 14.310 1.00 1.48 C ATOM 843 CD GLU A 55 61.572 8.305 15.392 1.00 2.02 C ATOM 844 OE1 GLU A 55 62.565 7.801 15.891 1.00 2.53 O ATOM 845 OE2 GLU A 55 60.429 8.012 15.705 1.00 2.57 O ATOM 0 H GLU A 55 61.678 7.839 12.421 1.00 0.85 H new ATOM 0 HA GLU A 55 62.749 10.443 11.939 1.00 0.87 H new ATOM 0 HB2 GLU A 55 63.561 8.223 13.909 1.00 1.02 H new ATOM 0 HB3 GLU A 55 63.851 9.935 14.139 1.00 1.02 H new ATOM 0 HG2 GLU A 55 61.658 10.364 14.738 1.00 1.48 H new ATOM 0 HG3 GLU A 55 61.008 9.265 13.539 1.00 1.48 H new ATOM 852 N GLU A 56 64.849 8.016 11.317 1.00 0.88 N ATOM 853 CA GLU A 56 66.174 7.764 10.683 1.00 0.91 C ATOM 854 C GLU A 56 66.035 7.782 9.159 1.00 0.80 C ATOM 855 O GLU A 56 66.920 8.216 8.448 1.00 0.81 O ATOM 856 CB GLU A 56 66.592 6.376 11.168 1.00 1.00 C ATOM 857 CG GLU A 56 67.669 6.514 12.246 1.00 1.44 C ATOM 858 CD GLU A 56 68.478 5.219 12.328 1.00 1.39 C ATOM 859 OE1 GLU A 56 68.244 4.343 11.511 1.00 1.79 O ATOM 860 OE2 GLU A 56 69.318 5.123 13.209 1.00 2.00 O ATOM 0 H GLU A 56 64.314 7.180 11.552 1.00 0.88 H new ATOM 0 HA GLU A 56 66.911 8.523 10.947 1.00 0.91 H new ATOM 0 HB2 GLU A 56 65.729 5.844 11.568 1.00 1.00 H new ATOM 0 HB3 GLU A 56 66.972 5.787 10.333 1.00 1.00 H new ATOM 0 HG2 GLU A 56 68.326 7.352 12.013 1.00 1.44 H new ATOM 0 HG3 GLU A 56 67.208 6.729 13.210 1.00 1.44 H new ATOM 867 N LEU A 57 64.927 7.313 8.652 1.00 0.75 N ATOM 868 CA LEU A 57 64.729 7.305 7.175 1.00 0.70 C ATOM 869 C LEU A 57 65.200 8.631 6.575 1.00 0.67 C ATOM 870 O LEU A 57 66.120 8.674 5.783 1.00 0.71 O ATOM 871 CB LEU A 57 63.222 7.132 6.978 1.00 0.69 C ATOM 872 CG LEU A 57 62.958 5.910 6.098 1.00 1.00 C ATOM 873 CD1 LEU A 57 63.704 6.065 4.772 1.00 1.51 C ATOM 874 CD2 LEU A 57 63.453 4.652 6.815 1.00 1.41 C ATOM 0 H LEU A 57 64.151 6.936 9.196 1.00 0.75 H new ATOM 0 HA LEU A 57 65.296 6.514 6.685 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.730 7.011 7.943 1.00 0.69 H new ATOM 0 HB3 LEU A 57 62.801 8.024 6.515 1.00 0.69 H new ATOM 0 HG LEU A 57 61.889 5.825 5.906 1.00 1.00 H new ATOM 0 HD11 LEU A 57 63.516 5.194 4.145 1.00 1.51 H new ATOM 0 HD12 LEU A 57 63.355 6.962 4.261 1.00 1.51 H new ATOM 0 HD13 LEU A 57 64.774 6.150 4.964 1.00 1.51 H new ATOM 0 HD21 LEU A 57 63.266 3.779 6.189 1.00 1.41 H new ATOM 0 HD22 LEU A 57 64.523 4.739 7.006 1.00 1.41 H new ATOM 0 HD23 LEU A 57 62.924 4.540 7.761 1.00 1.41 H new ATOM 886 N GLN A 58 64.578 9.716 6.950 1.00 0.68 N ATOM 887 CA GLN A 58 64.993 11.039 6.404 1.00 0.72 C ATOM 888 C GLN A 58 66.441 11.340 6.802 1.00 0.71 C ATOM 889 O GLN A 58 67.258 11.704 5.980 1.00 0.79 O ATOM 890 CB GLN A 58 64.037 12.048 7.043 1.00 0.79 C ATOM 891 CG GLN A 58 62.720 12.066 6.266 1.00 1.09 C ATOM 892 CD GLN A 58 62.520 13.443 5.629 1.00 1.67 C ATOM 893 OE1 GLN A 58 61.902 14.310 6.213 1.00 2.37 O ATOM 894 NE2 GLN A 58 63.021 13.680 4.448 1.00 2.20 N ATOM 0 H GLN A 58 63.801 9.743 7.610 1.00 0.68 H new ATOM 0 HA GLN A 58 64.949 11.072 5.315 1.00 0.72 H new ATOM 0 HB2 GLN A 58 63.854 11.782 8.084 1.00 0.79 H new ATOM 0 HB3 GLN A 58 64.486 13.041 7.042 1.00 0.79 H new ATOM 0 HG2 GLN A 58 62.730 11.295 5.495 1.00 1.09 H new ATOM 0 HG3 GLN A 58 61.889 11.838 6.933 1.00 1.09 H new ATOM 0 HE21 GLN A 58 63.540 12.951 3.958 1.00 2.20 H new ATOM 0 HE22 GLN A 58 62.894 14.594 4.014 1.00 2.20 H new ATOM 903 N GLU A 59 66.764 11.186 8.057 1.00 0.70 N ATOM 904 CA GLU A 59 68.158 11.461 8.505 1.00 0.72 C ATOM 905 C GLU A 59 69.155 10.749 7.588 1.00 0.73 C ATOM 906 O GLU A 59 70.094 11.342 7.095 1.00 0.75 O ATOM 907 CB GLU A 59 68.236 10.895 9.924 1.00 0.75 C ATOM 908 CG GLU A 59 68.733 11.980 10.881 1.00 1.37 C ATOM 909 CD GLU A 59 68.322 11.627 12.312 1.00 1.66 C ATOM 910 OE1 GLU A 59 67.265 11.041 12.475 1.00 2.42 O ATOM 911 OE2 GLU A 59 69.071 11.949 13.219 1.00 2.02 O ATOM 0 H GLU A 59 66.124 10.882 8.790 1.00 0.70 H new ATOM 0 HA GLU A 59 68.401 12.523 8.476 1.00 0.72 H new ATOM 0 HB2 GLU A 59 67.255 10.539 10.239 1.00 0.75 H new ATOM 0 HB3 GLU A 59 68.909 10.038 9.948 1.00 0.75 H new ATOM 0 HG2 GLU A 59 69.817 12.069 10.814 1.00 1.37 H new ATOM 0 HG3 GLU A 59 68.316 12.947 10.600 1.00 1.37 H new ATOM 918 N MET A 60 68.956 9.480 7.351 1.00 0.79 N ATOM 919 CA MET A 60 69.890 8.732 6.462 1.00 0.84 C ATOM 920 C MET A 60 69.826 9.294 5.039 1.00 0.82 C ATOM 921 O MET A 60 70.822 9.707 4.478 1.00 0.96 O ATOM 922 CB MET A 60 69.395 7.286 6.491 1.00 0.93 C ATOM 923 CG MET A 60 69.521 6.729 7.909 1.00 1.27 C ATOM 924 SD MET A 60 68.320 5.395 8.142 1.00 1.65 S ATOM 925 CE MET A 60 69.246 4.106 7.273 1.00 0.97 C ATOM 0 H MET A 60 68.187 8.930 7.734 1.00 0.79 H new ATOM 0 HA MET A 60 70.926 8.813 6.790 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.357 7.240 6.162 1.00 0.93 H new ATOM 0 HB3 MET A 60 69.976 6.678 5.798 1.00 0.93 H new ATOM 0 HG2 MET A 60 70.532 6.356 8.076 1.00 1.27 H new ATOM 0 HG3 MET A 60 69.348 7.520 8.639 1.00 1.27 H new ATOM 0 HE1 MET A 60 68.605 3.639 6.525 1.00 0.97 H new ATOM 0 HE2 MET A 60 70.113 4.549 6.783 1.00 0.97 H new ATOM 0 HE3 MET A 60 69.578 3.352 7.987 1.00 0.97 H new ATOM 935 N ILE A 61 68.661 9.313 4.451 1.00 0.76 N ATOM 936 CA ILE A 61 68.533 9.849 3.065 1.00 0.78 C ATOM 937 C ILE A 61 69.208 11.220 2.966 1.00 0.77 C ATOM 938 O ILE A 61 69.789 11.564 1.957 1.00 0.82 O ATOM 939 CB ILE A 61 67.028 9.971 2.823 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.407 8.573 2.772 1.00 0.90 C ATOM 941 CG2 ILE A 61 66.780 10.686 1.494 1.00 0.89 C ATOM 942 CD1 ILE A 61 64.887 8.685 2.900 1.00 0.98 C ATOM 0 H ILE A 61 67.792 8.981 4.870 1.00 0.76 H new ATOM 0 HA ILE A 61 69.011 9.205 2.327 1.00 0.78 H new ATOM 0 HB ILE A 61 66.575 10.543 3.633 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.668 8.081 1.835 1.00 0.90 H new ATOM 0 HG13 ILE A 61 66.806 7.957 3.578 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.707 10.773 1.322 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.224 11.681 1.528 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.232 10.115 0.683 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.444 7.690 2.864 1.00 0.98 H new ATOM 0 HD12 ILE A 61 64.636 9.159 3.849 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.496 9.286 2.079 1.00 0.98 H new ATOM 954 N ASP A 62 69.136 12.002 4.009 1.00 0.82 N ATOM 955 CA ASP A 62 69.775 13.349 3.976 1.00 0.90 C ATOM 956 C ASP A 62 71.299 13.207 3.991 1.00 0.85 C ATOM 957 O ASP A 62 72.024 14.154 3.757 1.00 0.91 O ATOM 958 CB ASP A 62 69.288 14.049 5.245 1.00 1.03 C ATOM 959 CG ASP A 62 69.865 15.464 5.301 1.00 1.58 C ATOM 960 OD1 ASP A 62 69.279 16.345 4.694 1.00 2.24 O ATOM 961 OD2 ASP A 62 70.881 15.643 5.953 1.00 2.06 O ATOM 0 H ASP A 62 68.663 11.767 4.882 1.00 0.82 H new ATOM 0 HA ASP A 62 69.516 13.910 3.078 1.00 0.90 H new ATOM 0 HB2 ASP A 62 68.199 14.088 5.256 1.00 1.03 H new ATOM 0 HB3 ASP A 62 69.595 13.484 6.125 1.00 1.03 H new ATOM 966 N GLU A 63 71.791 12.028 4.263 1.00 0.84 N ATOM 967 CA GLU A 63 73.267 11.823 4.293 1.00 0.91 C ATOM 968 C GLU A 63 73.701 10.932 3.127 1.00 1.01 C ATOM 969 O GLU A 63 74.721 11.158 2.506 1.00 1.32 O ATOM 970 CB GLU A 63 73.543 11.127 5.627 1.00 0.99 C ATOM 971 CG GLU A 63 73.151 12.054 6.779 1.00 1.35 C ATOM 972 CD GLU A 63 73.871 11.614 8.055 1.00 1.55 C ATOM 973 OE1 GLU A 63 74.720 10.744 7.962 1.00 2.14 O ATOM 974 OE2 GLU A 63 73.559 12.156 9.104 1.00 2.00 O ATOM 0 H GLU A 63 71.234 11.198 4.466 1.00 0.84 H new ATOM 0 HA GLU A 63 73.815 12.760 4.199 1.00 0.91 H new ATOM 0 HB2 GLU A 63 72.978 10.197 5.687 1.00 0.99 H new ATOM 0 HB3 GLU A 63 74.598 10.865 5.701 1.00 0.99 H new ATOM 0 HG2 GLU A 63 73.414 13.084 6.537 1.00 1.35 H new ATOM 0 HG3 GLU A 63 72.072 12.028 6.930 1.00 1.35 H new ATOM 981 N VAL A 64 72.932 9.922 2.824 1.00 0.92 N ATOM 982 CA VAL A 64 73.300 9.017 1.697 1.00 1.07 C ATOM 983 C VAL A 64 72.722 9.548 0.383 1.00 1.13 C ATOM 984 O VAL A 64 73.356 9.498 -0.652 1.00 1.54 O ATOM 985 CB VAL A 64 72.674 7.667 2.058 1.00 1.23 C ATOM 986 CG1 VAL A 64 71.169 7.700 1.776 1.00 2.24 C ATOM 987 CG2 VAL A 64 73.325 6.565 1.221 1.00 1.42 C ATOM 0 H VAL A 64 72.066 9.684 3.307 1.00 0.92 H new ATOM 0 HA VAL A 64 74.379 8.942 1.558 1.00 1.07 H new ATOM 0 HB VAL A 64 72.836 7.467 3.117 1.00 1.23 H new ATOM 0 HG11 VAL A 64 70.729 6.737 2.035 1.00 2.24 H new ATOM 0 HG12 VAL A 64 70.704 8.484 2.374 1.00 2.24 H new ATOM 0 HG13 VAL A 64 71.001 7.903 0.718 1.00 2.24 H new ATOM 0 HG21 VAL A 64 72.880 5.603 1.477 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.164 6.769 0.162 1.00 1.42 H new ATOM 0 HG23 VAL A 64 74.395 6.536 1.426 1.00 1.42 H new ATOM 997 N ASP A 65 71.521 10.054 0.420 1.00 1.00 N ATOM 998 CA ASP A 65 70.895 10.587 -0.824 1.00 1.14 C ATOM 999 C ASP A 65 71.299 12.048 -1.044 1.00 1.45 C ATOM 1000 O ASP A 65 70.590 12.807 -1.673 1.00 1.74 O ATOM 1001 CB ASP A 65 69.389 10.482 -0.586 1.00 1.21 C ATOM 1002 CG ASP A 65 68.673 10.294 -1.925 1.00 2.09 C ATOM 1003 OD1 ASP A 65 69.275 9.725 -2.821 1.00 2.83 O ATOM 1004 OD2 ASP A 65 67.536 10.723 -2.032 1.00 2.63 O ATOM 0 H ASP A 65 70.944 10.122 1.259 1.00 1.00 H new ATOM 0 HA ASP A 65 71.211 10.035 -1.709 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.172 9.643 0.075 1.00 1.21 H new ATOM 0 HB3 ASP A 65 69.025 11.382 -0.090 1.00 1.21 H new ATOM 1043 N SER A 69 67.803 13.227 -5.472 1.00 1.42 N ATOM 1044 CA SER A 69 66.580 14.065 -5.320 1.00 1.79 C ATOM 1045 C SER A 69 65.478 13.266 -4.618 1.00 1.42 C ATOM 1046 O SER A 69 64.466 12.936 -5.205 1.00 1.97 O ATOM 1047 CB SER A 69 66.159 14.417 -6.746 1.00 2.79 C ATOM 1048 OG SER A 69 66.767 13.506 -7.653 1.00 3.72 O ATOM 0 HA SER A 69 66.762 14.955 -4.718 1.00 1.79 H new ATOM 0 HB2 SER A 69 65.074 14.371 -6.839 1.00 2.79 H new ATOM 0 HB3 SER A 69 66.457 15.438 -6.984 1.00 2.79 H new ATOM 0 HG SER A 69 67.599 13.164 -7.264 1.00 3.72 H new ATOM 1054 N GLY A 70 65.665 12.951 -3.366 1.00 1.01 N ATOM 1055 CA GLY A 70 64.630 12.173 -2.629 1.00 1.07 C ATOM 1056 C GLY A 70 64.353 10.862 -3.368 1.00 0.84 C ATOM 1057 O GLY A 70 63.232 10.395 -3.424 1.00 0.87 O ATOM 0 H GLY A 70 66.491 13.199 -2.821 1.00 1.01 H new ATOM 0 HA2 GLY A 70 64.970 11.966 -1.614 1.00 1.07 H new ATOM 0 HA3 GLY A 70 63.713 12.756 -2.545 1.00 1.07 H new ATOM 1061 N THR A 71 65.365 10.265 -3.935 1.00 0.70 N ATOM 1062 CA THR A 71 65.159 8.984 -4.669 1.00 0.55 C ATOM 1063 C THR A 71 66.388 8.085 -4.515 1.00 0.54 C ATOM 1064 O THR A 71 67.509 8.509 -4.720 1.00 0.72 O ATOM 1065 CB THR A 71 64.970 9.389 -6.132 1.00 0.60 C ATOM 1066 OG1 THR A 71 65.829 10.480 -6.433 1.00 0.83 O ATOM 1067 CG2 THR A 71 63.517 9.804 -6.365 1.00 0.81 C ATOM 0 H THR A 71 66.325 10.608 -3.922 1.00 0.70 H new ATOM 0 HA THR A 71 64.305 8.423 -4.289 1.00 0.55 H new ATOM 0 HB THR A 71 65.212 8.545 -6.777 1.00 0.60 H new ATOM 0 HG1 THR A 71 66.703 10.334 -6.014 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.384 10.092 -7.408 1.00 0.81 H new ATOM 0 HG22 THR A 71 62.858 8.967 -6.133 1.00 0.81 H new ATOM 0 HG23 THR A 71 63.272 10.649 -5.721 1.00 0.81 H new ATOM 1075 N VAL A 72 66.187 6.846 -4.158 1.00 0.52 N ATOM 1076 CA VAL A 72 67.350 5.923 -3.993 1.00 0.65 C ATOM 1077 C VAL A 72 67.479 4.993 -5.197 1.00 0.56 C ATOM 1078 O VAL A 72 66.519 4.705 -5.885 1.00 0.57 O ATOM 1079 CB VAL A 72 67.076 5.095 -2.730 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.540 5.872 -1.504 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.582 4.783 -2.602 1.00 1.23 C ATOM 0 H VAL A 72 65.273 6.433 -3.974 1.00 0.52 H new ATOM 0 HA VAL A 72 68.279 6.488 -3.912 1.00 0.65 H new ATOM 0 HB VAL A 72 67.623 4.155 -2.803 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.346 5.285 -0.606 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.609 6.072 -1.583 1.00 1.52 H new ATOM 0 HG13 VAL A 72 66.998 6.816 -1.445 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.409 4.195 -1.700 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.020 5.715 -2.541 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.253 4.216 -3.473 1.00 1.23 H new ATOM 1091 N ASP A 73 68.664 4.509 -5.443 1.00 0.64 N ATOM 1092 CA ASP A 73 68.874 3.579 -6.584 1.00 0.70 C ATOM 1093 C ASP A 73 69.196 2.186 -6.043 1.00 0.70 C ATOM 1094 O ASP A 73 69.229 1.972 -4.847 1.00 0.71 O ATOM 1095 CB ASP A 73 70.067 4.151 -7.351 1.00 0.85 C ATOM 1096 CG ASP A 73 69.740 4.203 -8.845 1.00 1.25 C ATOM 1097 OD1 ASP A 73 68.570 4.115 -9.179 1.00 1.91 O ATOM 1098 OD2 ASP A 73 70.665 4.330 -9.630 1.00 1.72 O ATOM 0 H ASP A 73 69.500 4.720 -4.899 1.00 0.64 H new ATOM 0 HA ASP A 73 67.997 3.488 -7.224 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.302 5.150 -6.985 1.00 0.85 H new ATOM 0 HB3 ASP A 73 70.950 3.534 -7.183 1.00 0.85 H new ATOM 1103 N PHE A 74 69.434 1.239 -6.901 1.00 0.81 N ATOM 1104 CA PHE A 74 69.753 -0.130 -6.410 1.00 0.87 C ATOM 1105 C PHE A 74 71.035 -0.101 -5.575 1.00 0.76 C ATOM 1106 O PHE A 74 71.357 -1.044 -4.879 1.00 0.74 O ATOM 1107 CB PHE A 74 69.949 -0.972 -7.671 1.00 1.04 C ATOM 1108 CG PHE A 74 70.071 -2.426 -7.290 1.00 1.34 C ATOM 1109 CD1 PHE A 74 69.212 -2.972 -6.329 1.00 2.16 C ATOM 1110 CD2 PHE A 74 71.044 -3.230 -7.897 1.00 2.11 C ATOM 1111 CE1 PHE A 74 69.325 -4.322 -5.975 1.00 3.14 C ATOM 1112 CE2 PHE A 74 71.157 -4.579 -7.543 1.00 3.02 C ATOM 1113 CZ PHE A 74 70.298 -5.125 -6.582 1.00 3.42 C ATOM 0 H PHE A 74 69.422 1.350 -7.915 1.00 0.81 H new ATOM 0 HA PHE A 74 68.967 -0.535 -5.773 1.00 0.87 H new ATOM 0 HB2 PHE A 74 69.107 -0.832 -8.349 1.00 1.04 H new ATOM 0 HB3 PHE A 74 70.844 -0.648 -8.202 1.00 1.04 H new ATOM 0 HD1 PHE A 74 68.462 -2.352 -5.861 1.00 2.16 H new ATOM 0 HD2 PHE A 74 71.707 -2.809 -8.638 1.00 2.11 H new ATOM 0 HE1 PHE A 74 68.662 -4.744 -5.234 1.00 3.14 H new ATOM 0 HE2 PHE A 74 71.907 -5.199 -8.011 1.00 3.02 H new ATOM 0 HZ PHE A 74 70.386 -6.166 -6.309 1.00 3.42 H new ATOM 1123 N ASP A 75 71.769 0.975 -5.637 1.00 0.79 N ATOM 1124 CA ASP A 75 73.028 1.067 -4.846 1.00 0.78 C ATOM 1125 C ASP A 75 72.736 1.601 -3.441 1.00 0.71 C ATOM 1126 O ASP A 75 73.145 1.028 -2.452 1.00 0.67 O ATOM 1127 CB ASP A 75 73.910 2.046 -5.621 1.00 0.96 C ATOM 1128 CG ASP A 75 74.056 1.567 -7.067 1.00 1.50 C ATOM 1129 OD1 ASP A 75 73.082 1.647 -7.797 1.00 2.18 O ATOM 1130 OD2 ASP A 75 75.138 1.130 -7.419 1.00 1.99 O ATOM 0 H ASP A 75 71.551 1.796 -6.202 1.00 0.79 H new ATOM 0 HA ASP A 75 73.508 0.097 -4.720 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.470 3.043 -5.600 1.00 0.96 H new ATOM 0 HB3 ASP A 75 74.890 2.120 -5.150 1.00 0.96 H new ATOM 1135 N GLU A 76 72.033 2.697 -3.346 1.00 0.74 N ATOM 1136 CA GLU A 76 71.721 3.266 -2.003 1.00 0.72 C ATOM 1137 C GLU A 76 70.655 2.418 -1.302 1.00 0.61 C ATOM 1138 O GLU A 76 70.767 2.107 -0.133 1.00 0.60 O ATOM 1139 CB GLU A 76 71.189 4.672 -2.280 1.00 0.82 C ATOM 1140 CG GLU A 76 72.256 5.486 -3.015 1.00 0.96 C ATOM 1141 CD GLU A 76 71.884 6.969 -2.978 1.00 1.36 C ATOM 1142 OE1 GLU A 76 71.005 7.320 -2.207 1.00 2.01 O ATOM 1143 OE2 GLU A 76 72.483 7.729 -3.720 1.00 2.14 O ATOM 0 H GLU A 76 71.662 3.222 -4.138 1.00 0.74 H new ATOM 0 HA GLU A 76 72.594 3.282 -1.350 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.281 4.617 -2.880 1.00 0.82 H new ATOM 0 HB3 GLU A 76 70.923 5.163 -1.344 1.00 0.82 H new ATOM 0 HG2 GLU A 76 73.230 5.333 -2.549 1.00 0.96 H new ATOM 0 HG3 GLU A 76 72.340 5.147 -4.048 1.00 0.96 H new ATOM 1150 N PHE A 77 69.622 2.042 -2.005 1.00 0.60 N ATOM 1151 CA PHE A 77 68.552 1.218 -1.372 1.00 0.54 C ATOM 1152 C PHE A 77 69.161 0.002 -0.665 1.00 0.48 C ATOM 1153 O PHE A 77 68.871 -0.266 0.485 1.00 0.55 O ATOM 1154 CB PHE A 77 67.656 0.772 -2.529 1.00 0.61 C ATOM 1155 CG PHE A 77 66.763 -0.353 -2.066 1.00 0.67 C ATOM 1156 CD1 PHE A 77 65.754 -0.105 -1.127 1.00 1.30 C ATOM 1157 CD2 PHE A 77 66.946 -1.646 -2.572 1.00 1.52 C ATOM 1158 CE1 PHE A 77 64.929 -1.149 -0.694 1.00 1.38 C ATOM 1159 CE2 PHE A 77 66.119 -2.689 -2.140 1.00 1.78 C ATOM 1160 CZ PHE A 77 65.111 -2.441 -1.200 1.00 1.25 C ATOM 0 H PHE A 77 69.472 2.269 -2.988 1.00 0.60 H new ATOM 0 HA PHE A 77 67.997 1.776 -0.618 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.053 1.609 -2.880 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.266 0.444 -3.371 1.00 0.61 H new ATOM 0 HD1 PHE A 77 65.613 0.892 -0.737 1.00 1.30 H new ATOM 0 HD2 PHE A 77 67.725 -1.838 -3.295 1.00 1.52 H new ATOM 0 HE1 PHE A 77 64.152 -0.958 0.031 1.00 1.38 H new ATOM 0 HE2 PHE A 77 66.258 -3.686 -2.532 1.00 1.78 H new ATOM 0 HZ PHE A 77 64.474 -3.247 -0.866 1.00 1.25 H new ATOM 1170 N LEU A 78 69.999 -0.737 -1.340 1.00 0.46 N ATOM 1171 CA LEU A 78 70.617 -1.931 -0.702 1.00 0.49 C ATOM 1172 C LEU A 78 71.476 -1.492 0.490 1.00 0.48 C ATOM 1173 O LEU A 78 71.431 -2.083 1.552 1.00 0.54 O ATOM 1174 CB LEU A 78 71.462 -2.567 -1.820 1.00 0.56 C ATOM 1175 CG LEU A 78 72.767 -3.135 -1.256 1.00 0.78 C ATOM 1176 CD1 LEU A 78 72.456 -4.090 -0.103 1.00 1.70 C ATOM 1177 CD2 LEU A 78 73.512 -3.892 -2.359 1.00 0.70 C ATOM 0 H LEU A 78 70.281 -0.565 -2.305 1.00 0.46 H new ATOM 0 HA LEU A 78 69.889 -2.639 -0.306 1.00 0.49 H new ATOM 0 HB2 LEU A 78 70.894 -3.361 -2.305 1.00 0.56 H new ATOM 0 HB3 LEU A 78 71.684 -1.822 -2.584 1.00 0.56 H new ATOM 0 HG LEU A 78 73.389 -2.318 -0.890 1.00 0.78 H new ATOM 0 HD11 LEU A 78 73.387 -4.493 0.297 1.00 1.70 H new ATOM 0 HD12 LEU A 78 71.927 -3.551 0.683 1.00 1.70 H new ATOM 0 HD13 LEU A 78 71.833 -4.907 -0.466 1.00 1.70 H new ATOM 0 HD21 LEU A 78 74.441 -4.297 -1.959 1.00 0.70 H new ATOM 0 HD22 LEU A 78 72.889 -4.708 -2.725 1.00 0.70 H new ATOM 0 HD23 LEU A 78 73.737 -3.211 -3.180 1.00 0.70 H new ATOM 1189 N VAL A 79 72.253 -0.457 0.325 1.00 0.46 N ATOM 1190 CA VAL A 79 73.105 0.018 1.450 1.00 0.51 C ATOM 1191 C VAL A 79 72.226 0.382 2.647 1.00 0.53 C ATOM 1192 O VAL A 79 72.514 0.032 3.774 1.00 0.64 O ATOM 1193 CB VAL A 79 73.816 1.258 0.911 1.00 0.54 C ATOM 1194 CG1 VAL A 79 74.649 1.897 2.023 1.00 0.67 C ATOM 1195 CG2 VAL A 79 74.733 0.851 -0.244 1.00 0.62 C ATOM 0 H VAL A 79 72.334 0.079 -0.539 1.00 0.46 H new ATOM 0 HA VAL A 79 73.812 -0.740 1.788 1.00 0.51 H new ATOM 0 HB VAL A 79 73.077 1.977 0.557 1.00 0.54 H new ATOM 0 HG11 VAL A 79 75.155 2.781 1.636 1.00 0.67 H new ATOM 0 HG12 VAL A 79 73.996 2.184 2.847 1.00 0.67 H new ATOM 0 HG13 VAL A 79 75.390 1.182 2.379 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.243 1.733 -0.632 1.00 0.62 H new ATOM 0 HG22 VAL A 79 75.471 0.133 0.113 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.139 0.397 -1.037 1.00 0.62 H new ATOM 1205 N MET A 80 71.152 1.081 2.406 1.00 0.52 N ATOM 1206 CA MET A 80 70.245 1.469 3.524 1.00 0.60 C ATOM 1207 C MET A 80 69.775 0.221 4.277 1.00 0.62 C ATOM 1208 O MET A 80 69.375 0.289 5.423 1.00 0.71 O ATOM 1209 CB MET A 80 69.062 2.165 2.849 1.00 0.66 C ATOM 1210 CG MET A 80 69.373 3.654 2.682 1.00 1.11 C ATOM 1211 SD MET A 80 68.149 4.631 3.591 1.00 1.23 S ATOM 1212 CE MET A 80 67.330 5.363 2.154 1.00 0.86 C ATOM 0 H MET A 80 70.862 1.401 1.482 1.00 0.52 H new ATOM 0 HA MET A 80 70.736 2.114 4.252 1.00 0.60 H new ATOM 0 HB2 MET A 80 68.866 1.712 1.877 1.00 0.66 H new ATOM 0 HB3 MET A 80 68.160 2.036 3.448 1.00 0.66 H new ATOM 0 HG2 MET A 80 70.375 3.871 3.052 1.00 1.11 H new ATOM 0 HG3 MET A 80 69.358 3.924 1.626 1.00 1.11 H new ATOM 0 HE1 MET A 80 66.339 5.715 2.440 1.00 0.86 H new ATOM 0 HE2 MET A 80 67.921 6.202 1.786 1.00 0.86 H new ATOM 0 HE3 MET A 80 67.236 4.614 1.368 1.00 0.86 H new ATOM 1222 N MET A 81 69.819 -0.920 3.642 1.00 0.61 N ATOM 1223 CA MET A 81 69.375 -2.170 4.322 1.00 0.72 C ATOM 1224 C MET A 81 70.474 -2.686 5.256 1.00 0.79 C ATOM 1225 O MET A 81 70.249 -2.915 6.427 1.00 0.91 O ATOM 1226 CB MET A 81 69.121 -3.168 3.192 1.00 0.75 C ATOM 1227 CG MET A 81 67.626 -3.477 3.111 1.00 1.01 C ATOM 1228 SD MET A 81 66.847 -2.381 1.899 1.00 1.71 S ATOM 1229 CE MET A 81 65.136 -2.887 2.197 1.00 1.66 C ATOM 0 H MET A 81 70.143 -1.040 2.682 1.00 0.61 H new ATOM 0 HA MET A 81 68.487 -2.012 4.934 1.00 0.72 H new ATOM 0 HB2 MET A 81 69.470 -2.757 2.245 1.00 0.75 H new ATOM 0 HB3 MET A 81 69.684 -4.085 3.369 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.474 -4.518 2.826 1.00 1.01 H new ATOM 0 HG3 MET A 81 67.163 -3.343 4.089 1.00 1.01 H new ATOM 0 HE1 MET A 81 64.483 -2.016 2.135 1.00 1.66 H new ATOM 0 HE2 MET A 81 64.837 -3.619 1.447 1.00 1.66 H new ATOM 0 HE3 MET A 81 65.055 -3.331 3.189 1.00 1.66 H new ATOM 1239 N VAL A 82 71.660 -2.872 4.744 1.00 0.78 N ATOM 1240 CA VAL A 82 72.771 -3.374 5.603 1.00 0.90 C ATOM 1241 C VAL A 82 72.873 -2.536 6.880 1.00 0.94 C ATOM 1242 O VAL A 82 73.424 -2.968 7.874 1.00 1.13 O ATOM 1243 CB VAL A 82 74.032 -3.218 4.752 1.00 0.98 C ATOM 1244 CG1 VAL A 82 73.849 -3.956 3.424 1.00 1.83 C ATOM 1245 CG2 VAL A 82 74.281 -1.732 4.478 1.00 1.38 C ATOM 0 H VAL A 82 71.908 -2.699 3.770 1.00 0.78 H new ATOM 0 HA VAL A 82 72.618 -4.407 5.915 1.00 0.90 H new ATOM 0 HB VAL A 82 74.884 -3.639 5.286 1.00 0.98 H new ATOM 0 HG11 VAL A 82 74.748 -3.844 2.819 1.00 1.83 H new ATOM 0 HG12 VAL A 82 73.671 -5.014 3.617 1.00 1.83 H new ATOM 0 HG13 VAL A 82 72.997 -3.537 2.889 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.180 -1.619 3.871 1.00 1.38 H new ATOM 0 HG22 VAL A 82 73.428 -1.313 3.944 1.00 1.38 H new ATOM 0 HG23 VAL A 82 74.413 -1.205 5.423 1.00 1.38 H new ATOM 1255 N ARG A 83 72.345 -1.343 6.863 1.00 0.84 N ATOM 1256 CA ARG A 83 72.411 -0.481 8.077 1.00 0.93 C ATOM 1257 C ARG A 83 71.105 -0.588 8.868 1.00 0.93 C ATOM 1258 O ARG A 83 70.982 -0.064 9.957 1.00 1.23 O ATOM 1259 CB ARG A 83 72.601 0.939 7.546 1.00 0.95 C ATOM 1260 CG ARG A 83 73.449 1.744 8.533 1.00 1.53 C ATOM 1261 CD ARG A 83 74.929 1.410 8.326 1.00 1.50 C ATOM 1262 NE ARG A 83 75.662 2.355 9.213 1.00 1.75 N ATOM 1263 CZ ARG A 83 76.933 2.178 9.447 1.00 2.02 C ATOM 1264 NH1 ARG A 83 77.413 0.970 9.568 1.00 2.44 N ATOM 1265 NH2 ARG A 83 77.725 3.209 9.559 1.00 2.58 N ATOM 0 H ARG A 83 71.871 -0.928 6.061 1.00 0.84 H new ATOM 0 HA ARG A 83 73.217 -0.774 8.750 1.00 0.93 H new ATOM 0 HB2 ARG A 83 73.087 0.912 6.571 1.00 0.95 H new ATOM 0 HB3 ARG A 83 71.632 1.419 7.406 1.00 0.95 H new ATOM 0 HG2 ARG A 83 73.282 2.811 8.386 1.00 1.53 H new ATOM 0 HG3 ARG A 83 73.153 1.513 9.556 1.00 1.53 H new ATOM 0 HD2 ARG A 83 75.141 0.374 8.591 1.00 1.50 H new ATOM 0 HD3 ARG A 83 75.221 1.539 7.284 1.00 1.50 H new ATOM 0 HE ARG A 83 75.170 3.141 9.638 1.00 1.75 H new ATOM 0 HH11 ARG A 83 76.794 0.164 9.480 1.00 2.44 H new ATOM 0 HH12 ARG A 83 78.407 0.832 9.751 1.00 2.44 H new ATOM 0 HH21 ARG A 83 77.350 4.153 9.464 1.00 2.58 H new ATOM 0 HH22 ARG A 83 78.719 3.071 9.742 1.00 2.58 H new ATOM 1279 N CYS A 84 70.130 -1.264 8.327 1.00 0.81 N ATOM 1280 CA CYS A 84 68.831 -1.406 9.046 1.00 0.94 C ATOM 1281 C CYS A 84 68.586 -2.874 9.406 1.00 1.01 C ATOM 1282 O CYS A 84 67.550 -3.229 9.933 1.00 1.67 O ATOM 1283 CB CYS A 84 67.775 -0.912 8.056 1.00 1.20 C ATOM 1284 SG CYS A 84 67.933 0.879 7.849 1.00 1.56 S ATOM 0 H CYS A 84 70.176 -1.725 7.418 1.00 0.81 H new ATOM 0 HA CYS A 84 68.810 -0.842 9.979 1.00 0.94 H new ATOM 0 HB2 CYS A 84 67.899 -1.412 7.096 1.00 1.20 H new ATOM 0 HB3 CYS A 84 66.777 -1.160 8.418 1.00 1.20 H new ATOM 0 HG CYS A 84 68.575 1.134 6.748 1.00 1.56 H new ATOM 1290 N MET A 85 69.530 -3.730 9.125 1.00 1.25 N ATOM 1291 CA MET A 85 69.351 -5.173 9.451 1.00 1.43 C ATOM 1292 C MET A 85 69.241 -5.364 10.967 1.00 1.78 C ATOM 1293 O MET A 85 68.167 -5.553 11.503 1.00 2.66 O ATOM 1294 CB MET A 85 70.606 -5.862 8.913 1.00 1.49 C ATOM 1295 CG MET A 85 70.559 -5.890 7.384 1.00 1.71 C ATOM 1296 SD MET A 85 69.638 -7.349 6.836 1.00 1.93 S ATOM 1297 CE MET A 85 69.223 -6.748 5.180 1.00 1.59 C ATOM 0 H MET A 85 70.418 -3.492 8.683 1.00 1.25 H new ATOM 0 HA MET A 85 68.442 -5.584 9.013 1.00 1.43 H new ATOM 0 HB2 MET A 85 71.497 -5.332 9.250 1.00 1.49 H new ATOM 0 HB3 MET A 85 70.672 -6.877 9.304 1.00 1.49 H new ATOM 0 HG2 MET A 85 70.084 -4.984 7.007 1.00 1.71 H new ATOM 0 HG3 MET A 85 71.571 -5.912 6.979 1.00 1.71 H new ATOM 0 HE1 MET A 85 68.643 -7.505 4.653 1.00 1.59 H new ATOM 0 HE2 MET A 85 68.637 -5.833 5.261 1.00 1.59 H new ATOM 0 HE3 MET A 85 70.140 -6.543 4.627 1.00 1.59 H new