USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 326 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 15 GLN : amide:sc= -0.64 K(o=-0.64,f=0.12) USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= 0.00105 USER MOD Single : A 13 SER OG : rot 180:sc= -2.36! USER MOD Single : A 17 SER OG : rot 54:sc= 0.277 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.208 USER MOD Single : A 40 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 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.457 USER MOD Single : A 47 SER OG : rot -44:sc= 0.0297 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 150:sc= 0.0634 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -7.874 5.061 3.837 1.00 0.00 N ATOM 106 CA ALA A 9 -6.751 4.099 4.012 1.00 0.00 C ATOM 107 C ALA A 9 -7.315 2.683 4.123 1.00 0.00 C ATOM 108 O ALA A 9 -7.011 1.821 3.323 1.00 0.00 O ATOM 109 CB ALA A 9 -5.979 4.442 5.288 1.00 0.00 C ATOM 0 HA ALA A 9 -6.079 4.160 3.156 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.157 3.738 5.416 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.581 5.454 5.212 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.648 4.379 6.146 1.00 0.00 H new ATOM 115 N ALA A 10 -8.139 2.436 5.106 1.00 0.00 N ATOM 116 CA ALA A 10 -8.723 1.075 5.259 1.00 0.00 C ATOM 117 C ALA A 10 -9.411 0.680 3.963 1.00 0.00 C ATOM 118 O ALA A 10 -9.284 -0.431 3.506 1.00 0.00 O ATOM 119 CB ALA A 10 -9.744 1.072 6.392 1.00 0.00 C ATOM 0 H ALA A 10 -8.431 3.117 5.807 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.929 0.365 5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.167 0.073 6.498 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.255 1.360 7.323 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.540 1.781 6.166 1.00 0.00 H new ATOM 125 N PHE A 11 -10.140 1.585 3.360 1.00 0.00 N ATOM 126 CA PHE A 11 -10.832 1.250 2.082 1.00 0.00 C ATOM 127 C PHE A 11 -9.902 0.392 1.228 1.00 0.00 C ATOM 128 O PHE A 11 -10.298 -0.617 0.679 1.00 0.00 O ATOM 129 CB PHE A 11 -11.174 2.541 1.334 1.00 0.00 C ATOM 130 CG PHE A 11 -12.583 2.457 0.803 1.00 0.00 C ATOM 131 CD1 PHE A 11 -13.655 2.274 1.686 1.00 0.00 C ATOM 132 CD2 PHE A 11 -12.819 2.564 -0.571 1.00 0.00 C ATOM 133 CE1 PHE A 11 -14.963 2.198 1.191 1.00 0.00 C ATOM 134 CE2 PHE A 11 -14.126 2.488 -1.066 1.00 0.00 C ATOM 135 CZ PHE A 11 -15.198 2.304 -0.185 1.00 0.00 C ATOM 0 H PHE A 11 -10.285 2.537 3.697 1.00 0.00 H new ATOM 0 HA PHE A 11 -11.752 0.703 2.289 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.076 3.397 2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -10.473 2.695 0.513 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.473 2.192 2.747 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.992 2.705 -1.251 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.790 2.058 1.871 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.307 2.571 -2.127 1.00 0.00 H new ATOM 0 HZ PHE A 11 -16.206 2.244 -0.567 1.00 0.00 H new ATOM 145 N ASP A 12 -8.657 0.778 1.137 1.00 0.00 N ATOM 146 CA ASP A 12 -7.681 -0.016 0.338 1.00 0.00 C ATOM 147 C ASP A 12 -7.345 -1.318 1.081 1.00 0.00 C ATOM 148 O ASP A 12 -7.194 -2.361 0.480 1.00 0.00 O ATOM 149 CB ASP A 12 -6.402 0.804 0.142 1.00 0.00 C ATOM 150 CG ASP A 12 -6.464 1.538 -1.198 1.00 0.00 C ATOM 151 OD1 ASP A 12 -7.469 2.179 -1.455 1.00 0.00 O ATOM 152 OD2 ASP A 12 -5.503 1.447 -1.945 1.00 0.00 O ATOM 0 H ASP A 12 -8.274 1.611 1.583 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.115 -0.256 -0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.289 1.520 0.956 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.531 0.150 0.170 1.00 0.00 H new ATOM 157 N SER A 13 -7.218 -1.260 2.383 1.00 0.00 N ATOM 158 CA SER A 13 -6.884 -2.494 3.165 1.00 0.00 C ATOM 159 C SER A 13 -8.103 -3.436 3.212 1.00 0.00 C ATOM 160 O SER A 13 -8.112 -4.491 2.594 1.00 0.00 O ATOM 161 CB SER A 13 -6.482 -2.093 4.591 1.00 0.00 C ATOM 162 OG SER A 13 -7.203 -2.882 5.533 1.00 0.00 O ATOM 0 H SER A 13 -7.331 -0.413 2.940 1.00 0.00 H new ATOM 0 HA SER A 13 -6.057 -3.015 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.410 -2.233 4.730 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.689 -1.035 4.754 1.00 0.00 H new ATOM 0 HG SER A 13 -6.943 -2.625 6.442 1.00 0.00 H new ATOM 168 N LEU A 14 -9.128 -3.073 3.951 1.00 0.00 N ATOM 169 CA LEU A 14 -10.339 -3.966 4.036 1.00 0.00 C ATOM 170 C LEU A 14 -10.681 -4.464 2.641 1.00 0.00 C ATOM 171 O LEU A 14 -10.783 -5.652 2.402 1.00 0.00 O ATOM 172 CB LEU A 14 -11.567 -3.214 4.601 1.00 0.00 C ATOM 173 CG LEU A 14 -11.133 -2.002 5.413 1.00 0.00 C ATOM 174 CD1 LEU A 14 -12.357 -1.360 6.068 1.00 0.00 C ATOM 175 CD2 LEU A 14 -10.145 -2.439 6.500 1.00 0.00 C ATOM 0 H LEU A 14 -9.182 -2.210 4.493 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.102 -4.793 4.706 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.213 -2.896 3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.154 -3.886 5.228 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.652 -1.280 4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.045 -0.492 6.649 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.060 -1.046 5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.839 -2.083 6.726 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.835 -1.570 7.081 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.625 -3.163 7.158 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.271 -2.895 6.035 1.00 0.00 H new ATOM 187 N GLN A 15 -10.863 -3.566 1.709 1.00 0.00 N ATOM 188 CA GLN A 15 -11.204 -4.008 0.322 1.00 0.00 C ATOM 189 C GLN A 15 -10.074 -4.878 -0.216 1.00 0.00 C ATOM 190 O GLN A 15 -10.299 -5.839 -0.925 1.00 0.00 O ATOM 191 CB GLN A 15 -11.388 -2.795 -0.589 1.00 0.00 C ATOM 192 CG GLN A 15 -12.532 -1.930 -0.061 1.00 0.00 C ATOM 193 CD GLN A 15 -13.754 -2.813 0.212 1.00 0.00 C ATOM 194 OE1 GLN A 15 -14.352 -2.731 1.266 1.00 0.00 O ATOM 195 NE2 GLN A 15 -14.155 -3.661 -0.700 1.00 0.00 N ATOM 0 H GLN A 15 -10.792 -2.557 1.844 1.00 0.00 H new ATOM 0 HA GLN A 15 -12.134 -4.576 0.345 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -10.467 -2.214 -0.629 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -11.604 -3.120 -1.607 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -12.226 -1.421 0.853 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -12.783 -1.157 -0.787 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.654 -3.732 -1.586 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.968 -4.251 -0.525 1.00 0.00 H new ATOM 204 N ALA A 16 -8.858 -4.556 0.121 1.00 0.00 N ATOM 205 CA ALA A 16 -7.714 -5.370 -0.364 1.00 0.00 C ATOM 206 C ALA A 16 -7.937 -6.811 0.019 1.00 0.00 C ATOM 207 O ALA A 16 -8.482 -7.595 -0.727 1.00 0.00 O ATOM 208 CB ALA A 16 -6.412 -4.858 0.264 1.00 0.00 C ATOM 0 H ALA A 16 -8.608 -3.763 0.712 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.638 -5.289 -1.448 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.575 -5.457 -0.094 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.258 -3.816 -0.016 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.476 -4.936 1.349 1.00 0.00 H new ATOM 214 N SER A 17 -7.534 -7.155 1.167 1.00 0.00 N ATOM 215 CA SER A 17 -7.720 -8.557 1.638 1.00 0.00 C ATOM 216 C SER A 17 -9.184 -8.756 2.026 1.00 0.00 C ATOM 217 O SER A 17 -9.552 -8.613 3.175 1.00 0.00 O ATOM 218 CB SER A 17 -6.828 -8.812 2.852 1.00 0.00 C ATOM 219 OG SER A 17 -6.950 -7.725 3.762 1.00 0.00 O ATOM 0 H SER A 17 -7.072 -6.533 1.831 1.00 0.00 H new ATOM 0 HA SER A 17 -7.449 -9.254 0.845 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.116 -9.743 3.340 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.790 -8.924 2.538 1.00 0.00 H new ATOM 0 HG SER A 17 -7.896 -7.582 3.976 1.00 0.00 H new ATOM 225 N ALA A 18 -10.032 -9.064 1.078 1.00 0.00 N ATOM 226 CA ALA A 18 -11.478 -9.243 1.418 1.00 0.00 C ATOM 227 C ALA A 18 -11.962 -10.650 1.034 1.00 0.00 C ATOM 228 O ALA A 18 -11.909 -11.574 1.822 1.00 0.00 O ATOM 229 CB ALA A 18 -12.304 -8.201 0.661 1.00 0.00 C ATOM 0 H ALA A 18 -9.792 -9.198 0.096 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.602 -9.116 2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.359 -8.326 0.905 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.981 -7.201 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.161 -8.333 -0.412 1.00 0.00 H new ATOM 235 N THR A 19 -12.446 -10.808 -0.165 1.00 0.00 N ATOM 236 CA THR A 19 -12.954 -12.141 -0.607 1.00 0.00 C ATOM 237 C THR A 19 -13.487 -12.036 -2.046 1.00 0.00 C ATOM 238 O THR A 19 -13.108 -12.801 -2.907 1.00 0.00 O ATOM 239 CB THR A 19 -14.083 -12.594 0.324 1.00 0.00 C ATOM 240 OG1 THR A 19 -14.716 -13.742 -0.226 1.00 0.00 O ATOM 241 CG2 THR A 19 -15.106 -11.467 0.476 1.00 0.00 C ATOM 0 H THR A 19 -12.513 -10.068 -0.864 1.00 0.00 H new ATOM 0 HA THR A 19 -12.142 -12.867 -0.572 1.00 0.00 H new ATOM 0 HB THR A 19 -13.671 -12.840 1.303 1.00 0.00 H new ATOM 0 HG1 THR A 19 -15.438 -14.034 0.369 1.00 0.00 H new ATOM 0 HG21 THR A 19 -15.909 -11.791 1.139 1.00 0.00 H new ATOM 0 HG22 THR A 19 -14.619 -10.588 0.899 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.520 -11.218 -0.501 1.00 0.00 H new ATOM 249 N GLU A 20 -14.362 -11.084 -2.311 1.00 0.00 N ATOM 250 CA GLU A 20 -14.906 -10.931 -3.711 1.00 0.00 C ATOM 251 C GLU A 20 -13.735 -10.747 -4.662 1.00 0.00 C ATOM 252 O GLU A 20 -12.962 -11.655 -4.887 1.00 0.00 O ATOM 253 CB GLU A 20 -15.887 -9.728 -3.797 1.00 0.00 C ATOM 254 CG GLU A 20 -15.613 -8.688 -2.690 1.00 0.00 C ATOM 255 CD GLU A 20 -14.164 -8.216 -2.751 1.00 0.00 C ATOM 256 OE1 GLU A 20 -13.875 -7.367 -3.569 1.00 0.00 O ATOM 257 OE2 GLU A 20 -13.375 -8.696 -1.972 1.00 0.00 O ATOM 0 H GLU A 20 -14.719 -10.414 -1.630 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.468 -11.823 -3.988 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -15.795 -9.253 -4.774 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -16.912 -10.088 -3.713 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -16.284 -7.837 -2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.819 -9.125 -1.713 1.00 0.00 H new ATOM 264 N TYR A 21 -13.554 -9.590 -5.189 1.00 0.00 N ATOM 265 CA TYR A 21 -12.421 -9.371 -6.049 1.00 0.00 C ATOM 266 C TYR A 21 -11.180 -9.222 -5.151 1.00 0.00 C ATOM 267 O TYR A 21 -10.095 -8.970 -5.617 1.00 0.00 O ATOM 268 CB TYR A 21 -12.644 -8.105 -6.865 1.00 0.00 C ATOM 269 CG TYR A 21 -13.221 -7.008 -6.011 1.00 0.00 C ATOM 270 CD1 TYR A 21 -12.369 -6.176 -5.275 1.00 0.00 C ATOM 271 CD2 TYR A 21 -14.606 -6.810 -5.962 1.00 0.00 C ATOM 272 CE1 TYR A 21 -12.899 -5.149 -4.489 1.00 0.00 C ATOM 273 CE2 TYR A 21 -15.138 -5.784 -5.174 1.00 0.00 C ATOM 274 CZ TYR A 21 -14.285 -4.953 -4.437 1.00 0.00 C ATOM 275 OH TYR A 21 -14.810 -3.939 -3.663 1.00 0.00 O ATOM 0 H TYR A 21 -14.161 -8.782 -5.050 1.00 0.00 H new ATOM 0 HA TYR A 21 -12.285 -10.203 -6.740 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -11.699 -7.775 -7.297 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -13.318 -8.317 -7.695 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.300 -6.328 -5.315 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -15.264 -7.449 -6.532 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.241 -4.507 -3.922 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -16.207 -5.633 -5.134 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.787 -3.941 -3.740 1.00 0.00 H new ATOM 285 N ILE A 22 -11.367 -9.389 -3.841 1.00 0.00 N ATOM 286 CA ILE A 22 -10.248 -9.282 -2.864 1.00 0.00 C ATOM 287 C ILE A 22 -9.454 -7.996 -3.085 1.00 0.00 C ATOM 288 O ILE A 22 -8.258 -7.988 -2.993 1.00 0.00 O ATOM 289 CB ILE A 22 -9.331 -10.518 -2.980 1.00 0.00 C ATOM 290 CG1 ILE A 22 -8.311 -10.495 -1.843 1.00 0.00 C ATOM 291 CG2 ILE A 22 -8.598 -10.521 -4.323 1.00 0.00 C ATOM 292 CD1 ILE A 22 -8.360 -11.821 -1.083 1.00 0.00 C ATOM 0 H ILE A 22 -12.272 -9.598 -3.420 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.665 -9.247 -1.857 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.942 -11.418 -2.915 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.310 -10.330 -2.242 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.525 -9.668 -1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.957 -11.400 -4.385 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -9.325 -10.544 -5.134 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.989 -9.621 -4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.632 -11.803 -0.272 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.358 -11.967 -0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.125 -12.639 -1.764 1.00 0.00 H new ATOM 304 N GLY A 23 -10.129 -6.898 -3.353 1.00 0.00 N ATOM 305 CA GLY A 23 -9.410 -5.591 -3.560 1.00 0.00 C ATOM 306 C GLY A 23 -8.096 -5.830 -4.305 1.00 0.00 C ATOM 307 O GLY A 23 -7.127 -5.118 -4.128 1.00 0.00 O ATOM 0 H GLY A 23 -11.144 -6.849 -3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.040 -4.906 -4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.212 -5.119 -2.598 1.00 0.00 H new ATOM 311 N TYR A 24 -8.062 -6.829 -5.127 1.00 0.00 N ATOM 312 CA TYR A 24 -6.832 -7.142 -5.888 1.00 0.00 C ATOM 313 C TYR A 24 -5.606 -7.007 -4.991 1.00 0.00 C ATOM 314 O TYR A 24 -4.652 -6.330 -5.318 1.00 0.00 O ATOM 315 CB TYR A 24 -6.700 -6.209 -7.080 1.00 0.00 C ATOM 316 CG TYR A 24 -6.102 -6.988 -8.208 1.00 0.00 C ATOM 317 CD1 TYR A 24 -6.737 -8.149 -8.657 1.00 0.00 C ATOM 318 CD2 TYR A 24 -4.907 -6.571 -8.789 1.00 0.00 C ATOM 319 CE1 TYR A 24 -6.175 -8.894 -9.691 1.00 0.00 C ATOM 320 CE2 TYR A 24 -4.342 -7.312 -9.827 1.00 0.00 C ATOM 321 CZ TYR A 24 -4.975 -8.477 -10.281 1.00 0.00 C ATOM 322 OH TYR A 24 -4.417 -9.212 -11.307 1.00 0.00 O ATOM 0 H TYR A 24 -8.848 -7.454 -5.308 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.899 -8.170 -6.245 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.675 -5.813 -7.364 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.070 -5.356 -6.829 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.663 -8.468 -8.202 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.418 -5.675 -8.436 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.664 -9.792 -10.038 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.417 -6.988 -10.281 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.587 -8.783 -11.603 1.00 0.00 H new ATOM 332 N ALA A 25 -5.620 -7.660 -3.871 1.00 0.00 N ATOM 333 CA ALA A 25 -4.457 -7.594 -2.951 1.00 0.00 C ATOM 334 C ALA A 25 -3.966 -9.018 -2.677 1.00 0.00 C ATOM 335 O ALA A 25 -2.807 -9.251 -2.415 1.00 0.00 O ATOM 336 CB ALA A 25 -4.881 -6.937 -1.636 1.00 0.00 C ATOM 0 H ALA A 25 -6.393 -8.242 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.658 -7.006 -3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.026 -6.889 -0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.244 -5.929 -1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.675 -7.525 -1.175 1.00 0.00 H new ATOM 342 N TRP A 26 -4.850 -9.966 -2.738 1.00 0.00 N ATOM 343 CA TRP A 26 -4.470 -11.380 -2.483 1.00 0.00 C ATOM 344 C TRP A 26 -3.101 -11.697 -3.104 1.00 0.00 C ATOM 345 O TRP A 26 -2.390 -12.569 -2.645 1.00 0.00 O ATOM 346 CB TRP A 26 -5.555 -12.293 -3.079 1.00 0.00 C ATOM 347 CG TRP A 26 -5.218 -12.693 -4.496 1.00 0.00 C ATOM 348 CD1 TRP A 26 -5.023 -13.962 -4.893 1.00 0.00 C ATOM 349 CD2 TRP A 26 -5.028 -11.859 -5.696 1.00 0.00 C ATOM 350 NE1 TRP A 26 -4.752 -13.979 -6.239 1.00 0.00 N ATOM 351 CE2 TRP A 26 -4.737 -12.716 -6.781 1.00 0.00 C ATOM 352 CE3 TRP A 26 -5.082 -10.467 -5.956 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -4.510 -12.229 -8.062 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -4.849 -9.978 -7.253 1.00 0.00 C ATOM 355 CH2 TRP A 26 -4.564 -10.862 -8.301 1.00 0.00 C ATOM 0 H TRP A 26 -5.836 -9.821 -2.957 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.392 -11.549 -1.409 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -5.661 -13.186 -2.462 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.516 -11.778 -3.063 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -5.072 -14.831 -4.254 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.582 -14.830 -6.775 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -5.303 -9.779 -5.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.292 -12.912 -8.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.890 -8.915 -7.442 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.386 -10.481 -9.296 1.00 0.00 H new ATOM 366 N ALA A 27 -2.733 -11.007 -4.139 1.00 0.00 N ATOM 367 CA ALA A 27 -1.425 -11.281 -4.777 1.00 0.00 C ATOM 368 C ALA A 27 -0.674 -9.962 -4.971 1.00 0.00 C ATOM 369 O ALA A 27 0.396 -9.746 -4.422 1.00 0.00 O ATOM 370 CB ALA A 27 -1.652 -11.945 -6.139 1.00 0.00 C ATOM 0 H ALA A 27 -3.282 -10.264 -4.571 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.839 -11.946 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.690 -12.147 -6.610 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.193 -12.881 -6.002 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.235 -11.279 -6.776 1.00 0.00 H new ATOM 376 N MET A 28 -1.226 -9.082 -5.760 1.00 0.00 N ATOM 377 CA MET A 28 -0.576 -7.791 -6.014 1.00 0.00 C ATOM 378 C MET A 28 -0.193 -7.119 -4.691 1.00 0.00 C ATOM 379 O MET A 28 0.744 -6.350 -4.630 1.00 0.00 O ATOM 380 CB MET A 28 -1.535 -6.885 -6.789 1.00 0.00 C ATOM 381 CG MET A 28 -1.598 -7.340 -8.249 1.00 0.00 C ATOM 382 SD MET A 28 0.050 -7.216 -8.991 1.00 0.00 S ATOM 383 CE MET A 28 0.027 -8.798 -9.871 1.00 0.00 C ATOM 0 H MET A 28 -2.115 -9.217 -6.242 1.00 0.00 H new ATOM 0 HA MET A 28 0.329 -7.958 -6.599 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.528 -6.922 -6.342 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.199 -5.850 -6.734 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.958 -8.367 -8.306 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.306 -6.723 -8.803 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.966 -8.929 -10.408 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.099 -9.611 -9.155 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.801 -8.808 -10.580 1.00 0.00 H new ATOM 393 N VAL A 29 -0.911 -7.393 -3.628 1.00 0.00 N ATOM 394 CA VAL A 29 -0.569 -6.752 -2.324 1.00 0.00 C ATOM 395 C VAL A 29 0.854 -7.150 -1.927 1.00 0.00 C ATOM 396 O VAL A 29 1.658 -6.322 -1.562 1.00 0.00 O ATOM 397 CB VAL A 29 -1.574 -7.196 -1.238 1.00 0.00 C ATOM 398 CG1 VAL A 29 -1.117 -8.510 -0.578 1.00 0.00 C ATOM 399 CG2 VAL A 29 -1.674 -6.104 -0.170 1.00 0.00 C ATOM 0 H VAL A 29 -1.710 -8.026 -3.608 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.625 -5.668 -2.423 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.546 -7.358 -1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.839 -8.805 0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.048 -9.292 -1.334 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.141 -8.365 -0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.382 -6.411 0.600 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.694 -5.945 0.281 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.017 -5.177 -0.629 1.00 0.00 H new ATOM 409 N VAL A 30 1.167 -8.413 -2.006 1.00 0.00 N ATOM 410 CA VAL A 30 2.537 -8.865 -1.643 1.00 0.00 C ATOM 411 C VAL A 30 3.536 -8.215 -2.592 1.00 0.00 C ATOM 412 O VAL A 30 4.436 -7.500 -2.177 1.00 0.00 O ATOM 413 CB VAL A 30 2.626 -10.387 -1.771 1.00 0.00 C ATOM 414 CG1 VAL A 30 3.974 -10.865 -1.231 1.00 0.00 C ATOM 415 CG2 VAL A 30 1.496 -11.033 -0.965 1.00 0.00 C ATOM 0 H VAL A 30 0.532 -9.152 -2.307 1.00 0.00 H new ATOM 0 HA VAL A 30 2.761 -8.579 -0.615 1.00 0.00 H new ATOM 0 HB VAL A 30 2.533 -10.670 -2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.038 -11.949 -1.322 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.779 -10.404 -1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.067 -10.582 -0.182 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.558 -12.117 -1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.589 -10.750 0.084 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.534 -10.692 -1.348 1.00 0.00 H new ATOM 425 N VAL A 31 3.383 -8.438 -3.870 1.00 0.00 N ATOM 426 CA VAL A 31 4.320 -7.812 -4.837 1.00 0.00 C ATOM 427 C VAL A 31 4.461 -6.337 -4.469 1.00 0.00 C ATOM 428 O VAL A 31 5.489 -5.715 -4.689 1.00 0.00 O ATOM 429 CB VAL A 31 3.759 -7.947 -6.259 1.00 0.00 C ATOM 430 CG1 VAL A 31 4.481 -6.973 -7.194 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.971 -9.382 -6.757 1.00 0.00 C ATOM 0 H VAL A 31 2.655 -9.022 -4.280 1.00 0.00 H new ATOM 0 HA VAL A 31 5.292 -8.303 -4.800 1.00 0.00 H new ATOM 0 HB VAL A 31 2.694 -7.716 -6.249 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.080 -7.072 -8.203 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.331 -5.952 -6.842 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.547 -7.200 -7.204 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.573 -9.479 -7.767 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.037 -9.611 -6.763 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.454 -10.077 -6.095 1.00 0.00 H new ATOM 441 N ILE A 32 3.435 -5.773 -3.893 1.00 0.00 N ATOM 442 CA ILE A 32 3.503 -4.353 -3.497 1.00 0.00 C ATOM 443 C ILE A 32 4.490 -4.212 -2.358 1.00 0.00 C ATOM 444 O ILE A 32 5.420 -3.498 -2.459 1.00 0.00 O ATOM 445 CB ILE A 32 2.096 -3.859 -3.078 1.00 0.00 C ATOM 446 CG1 ILE A 32 1.692 -2.682 -3.968 1.00 0.00 C ATOM 447 CG2 ILE A 32 2.054 -3.416 -1.601 1.00 0.00 C ATOM 448 CD1 ILE A 32 0.326 -2.156 -3.528 1.00 0.00 C ATOM 0 H ILE A 32 2.554 -6.242 -3.682 1.00 0.00 H new ATOM 0 HA ILE A 32 3.839 -3.742 -4.335 1.00 0.00 H new ATOM 0 HB ILE A 32 1.401 -4.690 -3.197 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.437 -1.889 -3.902 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.654 -2.997 -5.011 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.048 -3.077 -1.351 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.323 -4.256 -0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.760 -2.601 -1.445 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.038 -1.317 -4.162 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.416 -2.950 -3.617 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.380 -1.825 -2.491 1.00 0.00 H new ATOM 460 N VAL A 33 4.283 -4.894 -1.266 1.00 0.00 N ATOM 461 CA VAL A 33 5.237 -4.760 -0.131 1.00 0.00 C ATOM 462 C VAL A 33 6.653 -4.742 -0.673 1.00 0.00 C ATOM 463 O VAL A 33 7.524 -4.101 -0.128 1.00 0.00 O ATOM 464 CB VAL A 33 5.056 -5.915 0.851 1.00 0.00 C ATOM 465 CG1 VAL A 33 6.124 -5.833 1.943 1.00 0.00 C ATOM 466 CG2 VAL A 33 3.668 -5.824 1.488 1.00 0.00 C ATOM 0 H VAL A 33 3.503 -5.532 -1.111 1.00 0.00 H new ATOM 0 HA VAL A 33 5.042 -3.829 0.401 1.00 0.00 H new ATOM 0 HB VAL A 33 5.155 -6.862 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.993 -6.658 2.643 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.113 -5.895 1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.028 -4.887 2.476 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.535 -6.647 2.190 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.572 -4.876 2.018 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.906 -5.883 0.711 1.00 0.00 H new ATOM 476 N GLY A 34 6.889 -5.386 -1.773 1.00 0.00 N ATOM 477 CA GLY A 34 8.245 -5.316 -2.353 1.00 0.00 C ATOM 478 C GLY A 34 8.453 -3.859 -2.740 1.00 0.00 C ATOM 479 O GLY A 34 9.385 -3.204 -2.309 1.00 0.00 O ATOM 0 H GLY A 34 6.212 -5.949 -2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.996 -5.641 -1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.333 -5.968 -3.222 1.00 0.00 H new ATOM 483 N ALA A 35 7.553 -3.340 -3.533 1.00 0.00 N ATOM 484 CA ALA A 35 7.636 -1.915 -3.948 1.00 0.00 C ATOM 485 C ALA A 35 7.495 -0.979 -2.714 1.00 0.00 C ATOM 486 O ALA A 35 8.337 -0.137 -2.486 1.00 0.00 O ATOM 487 CB ALA A 35 6.513 -1.612 -4.942 1.00 0.00 C ATOM 0 H ALA A 35 6.756 -3.851 -3.913 1.00 0.00 H new ATOM 0 HA ALA A 35 8.606 -1.740 -4.414 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.571 -0.568 -5.249 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.619 -2.253 -5.817 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.549 -1.799 -4.469 1.00 0.00 H new ATOM 493 N THR A 36 6.431 -1.102 -1.915 1.00 0.00 N ATOM 494 CA THR A 36 6.292 -0.193 -0.739 1.00 0.00 C ATOM 495 C THR A 36 7.576 -0.228 0.093 1.00 0.00 C ATOM 496 O THR A 36 8.247 0.765 0.252 1.00 0.00 O ATOM 497 CB THR A 36 5.110 -0.647 0.123 1.00 0.00 C ATOM 498 OG1 THR A 36 3.922 -0.629 -0.657 1.00 0.00 O ATOM 499 CG2 THR A 36 4.954 0.297 1.316 1.00 0.00 C ATOM 0 H THR A 36 5.680 -1.781 -2.037 1.00 0.00 H new ATOM 0 HA THR A 36 6.116 0.824 -1.088 1.00 0.00 H new ATOM 0 HB THR A 36 5.292 -1.659 0.485 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.165 -0.921 -0.107 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.113 -0.027 1.929 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.865 0.282 1.914 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.773 1.310 0.957 1.00 0.00 H new ATOM 507 N ILE A 37 7.911 -1.366 0.623 1.00 0.00 N ATOM 508 CA ILE A 37 9.152 -1.483 1.457 1.00 0.00 C ATOM 509 C ILE A 37 10.373 -1.030 0.649 1.00 0.00 C ATOM 510 O ILE A 37 11.413 -0.722 1.197 1.00 0.00 O ATOM 511 CB ILE A 37 9.342 -2.938 1.866 1.00 0.00 C ATOM 512 CG1 ILE A 37 8.204 -3.363 2.798 1.00 0.00 C ATOM 513 CG2 ILE A 37 10.680 -3.094 2.593 1.00 0.00 C ATOM 514 CD1 ILE A 37 8.370 -2.676 4.155 1.00 0.00 C ATOM 0 H ILE A 37 7.380 -2.231 0.518 1.00 0.00 H new ATOM 0 HA ILE A 37 9.050 -0.853 2.340 1.00 0.00 H new ATOM 0 HB ILE A 37 9.335 -3.567 0.976 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.242 -3.097 2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.208 -4.446 2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.816 -4.135 2.886 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.492 -2.795 1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.687 -2.463 3.482 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.559 -2.979 4.818 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.325 -2.964 4.594 1.00 0.00 H new ATOM 0 HD13 ILE A 37 8.344 -1.595 4.021 1.00 0.00 H new ATOM 526 N GLY A 38 10.251 -0.988 -0.642 1.00 0.00 N ATOM 527 CA GLY A 38 11.400 -0.555 -1.490 1.00 0.00 C ATOM 528 C GLY A 38 11.579 0.941 -1.327 1.00 0.00 C ATOM 529 O GLY A 38 12.570 1.409 -0.801 1.00 0.00 O ATOM 0 H GLY A 38 9.404 -1.235 -1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 38 12.308 -1.080 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.214 -0.803 -2.535 1.00 0.00 H new ATOM 533 N ILE A 39 10.611 1.700 -1.747 1.00 0.00 N ATOM 534 CA ILE A 39 10.702 3.164 -1.588 1.00 0.00 C ATOM 535 C ILE A 39 10.575 3.494 -0.102 1.00 0.00 C ATOM 536 O ILE A 39 10.748 4.623 0.311 1.00 0.00 O ATOM 537 CB ILE A 39 9.566 3.833 -2.366 1.00 0.00 C ATOM 538 CG1 ILE A 39 9.843 3.717 -3.867 1.00 0.00 C ATOM 539 CG2 ILE A 39 9.474 5.310 -1.978 1.00 0.00 C ATOM 540 CD1 ILE A 39 9.363 2.354 -4.369 1.00 0.00 C ATOM 0 H ILE A 39 9.759 1.363 -2.195 1.00 0.00 H new ATOM 0 HA ILE A 39 11.655 3.528 -1.971 1.00 0.00 H new ATOM 0 HB ILE A 39 8.624 3.339 -2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 39 9.332 4.515 -4.405 1.00 0.00 H new ATOM 0 HG13 ILE A 39 10.909 3.833 -4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 39 8.664 5.782 -2.534 1.00 0.00 H new ATOM 0 HG22 ILE A 39 9.277 5.394 -0.909 1.00 0.00 H new ATOM 0 HG23 ILE A 39 10.415 5.807 -2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 39 9.560 2.270 -5.438 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.894 1.563 -3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 39 8.293 2.256 -4.188 1.00 0.00 H new ATOM 552 N LYS A 40 10.273 2.505 0.717 1.00 0.00 N ATOM 553 CA LYS A 40 10.142 2.772 2.179 1.00 0.00 C ATOM 554 C LYS A 40 11.533 2.924 2.794 1.00 0.00 C ATOM 555 O LYS A 40 11.928 3.998 3.207 1.00 0.00 O ATOM 556 CB LYS A 40 9.414 1.609 2.856 1.00 0.00 C ATOM 557 CG LYS A 40 8.907 2.059 4.227 1.00 0.00 C ATOM 558 CD LYS A 40 7.662 2.930 4.048 1.00 0.00 C ATOM 559 CE LYS A 40 6.436 2.182 4.573 1.00 0.00 C ATOM 560 NZ LYS A 40 5.290 3.127 4.683 1.00 0.00 N ATOM 0 H LYS A 40 10.115 1.538 0.433 1.00 0.00 H new ATOM 0 HA LYS A 40 9.572 3.689 2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.580 1.278 2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.087 0.758 2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.671 1.191 4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.684 2.618 4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.784 3.871 4.584 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.527 3.178 2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.182 1.361 3.902 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.654 1.742 5.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.455 2.620 5.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.535 3.895 5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.078 3.526 3.746 1.00 0.00 H new ATOM 574 N LEU A 41 12.281 1.857 2.859 1.00 0.00 N ATOM 575 CA LEU A 41 13.647 1.938 3.447 1.00 0.00 C ATOM 576 C LEU A 41 14.525 2.841 2.577 1.00 0.00 C ATOM 577 O LEU A 41 15.482 3.428 3.042 1.00 0.00 O ATOM 578 CB LEU A 41 14.257 0.536 3.509 1.00 0.00 C ATOM 579 CG LEU A 41 13.922 -0.107 4.854 1.00 0.00 C ATOM 580 CD1 LEU A 41 12.417 -0.370 4.932 1.00 0.00 C ATOM 581 CD2 LEU A 41 14.679 -1.431 4.988 1.00 0.00 C ATOM 0 H LEU A 41 12.005 0.932 2.530 1.00 0.00 H new ATOM 0 HA LEU A 41 13.587 2.353 4.453 1.00 0.00 H new ATOM 0 HB2 LEU A 41 13.870 -0.077 2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 41 15.338 0.592 3.380 1.00 0.00 H new ATOM 0 HG LEU A 41 14.216 0.563 5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 41 12.177 -0.829 5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 41 11.878 0.572 4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 41 12.123 -1.041 4.125 1.00 0.00 H new ATOM 0 HD21 LEU A 41 14.441 -1.891 5.947 1.00 0.00 H new ATOM 0 HD22 LEU A 41 14.384 -2.102 4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 41 15.751 -1.244 4.931 1.00 0.00 H new ATOM 593 N PHE A 42 14.208 2.957 1.316 1.00 0.00 N ATOM 594 CA PHE A 42 15.025 3.822 0.421 1.00 0.00 C ATOM 595 C PHE A 42 14.750 5.289 0.748 1.00 0.00 C ATOM 596 O PHE A 42 15.640 6.034 1.105 1.00 0.00 O ATOM 597 CB PHE A 42 14.654 3.545 -1.036 1.00 0.00 C ATOM 598 CG PHE A 42 15.372 2.302 -1.514 1.00 0.00 C ATOM 599 CD1 PHE A 42 15.743 1.307 -0.598 1.00 0.00 C ATOM 600 CD2 PHE A 42 15.667 2.144 -2.873 1.00 0.00 C ATOM 601 CE1 PHE A 42 16.406 0.157 -1.043 1.00 0.00 C ATOM 602 CE2 PHE A 42 16.331 0.994 -3.317 1.00 0.00 C ATOM 603 CZ PHE A 42 16.701 0.001 -2.402 1.00 0.00 C ATOM 0 H PHE A 42 13.419 2.490 0.868 1.00 0.00 H new ATOM 0 HA PHE A 42 16.083 3.606 0.571 1.00 0.00 H new ATOM 0 HB2 PHE A 42 13.576 3.413 -1.129 1.00 0.00 H new ATOM 0 HB3 PHE A 42 14.926 4.397 -1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 42 15.517 1.428 0.451 1.00 0.00 H new ATOM 0 HD2 PHE A 42 15.382 2.910 -3.580 1.00 0.00 H new ATOM 0 HE1 PHE A 42 16.690 -0.610 -0.337 1.00 0.00 H new ATOM 0 HE2 PHE A 42 16.558 0.873 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 42 17.214 -0.885 -2.745 1.00 0.00 H new ATOM 613 N LYS A 43 13.520 5.709 0.634 1.00 0.00 N ATOM 614 CA LYS A 43 13.185 7.128 0.943 1.00 0.00 C ATOM 615 C LYS A 43 13.169 7.333 2.463 1.00 0.00 C ATOM 616 O LYS A 43 12.889 8.410 2.950 1.00 0.00 O ATOM 617 CB LYS A 43 11.804 7.460 0.368 1.00 0.00 C ATOM 618 CG LYS A 43 11.818 8.873 -0.222 1.00 0.00 C ATOM 619 CD LYS A 43 10.560 9.087 -1.068 1.00 0.00 C ATOM 620 CE LYS A 43 9.337 9.180 -0.153 1.00 0.00 C ATOM 621 NZ LYS A 43 8.325 10.091 -0.764 1.00 0.00 N ATOM 0 H LYS A 43 12.733 5.131 0.340 1.00 0.00 H new ATOM 0 HA LYS A 43 13.933 7.784 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 43 11.536 6.736 -0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 43 11.047 7.389 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 43 11.861 9.612 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 43 12.709 9.014 -0.834 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.656 9.999 -1.657 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.438 8.264 -1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.906 8.190 -0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.631 9.552 0.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.494 10.154 -0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.739 11.037 -0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.036 9.717 -1.691 1.00 0.00 H new ATOM 635 N LYS A 44 13.463 6.306 3.218 1.00 0.00 N ATOM 636 CA LYS A 44 13.458 6.446 4.701 1.00 0.00 C ATOM 637 C LYS A 44 14.714 7.197 5.158 1.00 0.00 C ATOM 638 O LYS A 44 14.779 7.694 6.265 1.00 0.00 O ATOM 639 CB LYS A 44 13.435 5.057 5.341 1.00 0.00 C ATOM 640 CG LYS A 44 12.083 4.827 6.017 1.00 0.00 C ATOM 641 CD LYS A 44 11.906 5.831 7.159 1.00 0.00 C ATOM 642 CE LYS A 44 11.525 5.087 8.438 1.00 0.00 C ATOM 643 NZ LYS A 44 12.501 5.418 9.516 1.00 0.00 N ATOM 0 H LYS A 44 13.706 5.378 2.870 1.00 0.00 H new ATOM 0 HA LYS A 44 12.574 7.006 5.006 1.00 0.00 H new ATOM 0 HB2 LYS A 44 13.609 4.293 4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 44 14.238 4.969 6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.278 4.940 5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.025 3.809 6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.829 6.390 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 44 11.133 6.556 6.903 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.518 5.366 8.747 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.517 4.012 8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 12.242 4.912 10.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.456 5.131 9.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 12.487 6.443 9.694 1.00 0.00 H new ATOM 657 N PHE A 45 15.711 7.285 4.319 1.00 0.00 N ATOM 658 CA PHE A 45 16.956 8.007 4.719 1.00 0.00 C ATOM 659 C PHE A 45 17.236 9.142 3.731 1.00 0.00 C ATOM 660 O PHE A 45 18.328 9.271 3.216 1.00 0.00 O ATOM 661 CB PHE A 45 18.137 7.033 4.724 1.00 0.00 C ATOM 662 CG PHE A 45 18.763 7.012 6.097 1.00 0.00 C ATOM 663 CD1 PHE A 45 18.947 8.208 6.800 1.00 0.00 C ATOM 664 CD2 PHE A 45 19.159 5.796 6.668 1.00 0.00 C ATOM 665 CE1 PHE A 45 19.527 8.190 8.073 1.00 0.00 C ATOM 666 CE2 PHE A 45 19.739 5.778 7.942 1.00 0.00 C ATOM 667 CZ PHE A 45 19.923 6.975 8.644 1.00 0.00 C ATOM 0 H PHE A 45 15.719 6.891 3.378 1.00 0.00 H new ATOM 0 HA PHE A 45 16.823 8.422 5.718 1.00 0.00 H new ATOM 0 HB2 PHE A 45 17.799 6.033 4.451 1.00 0.00 H new ATOM 0 HB3 PHE A 45 18.875 7.335 3.980 1.00 0.00 H new ATOM 0 HD1 PHE A 45 18.641 9.145 6.360 1.00 0.00 H new ATOM 0 HD2 PHE A 45 19.017 4.873 6.126 1.00 0.00 H new ATOM 0 HE1 PHE A 45 19.669 9.113 8.615 1.00 0.00 H new ATOM 0 HE2 PHE A 45 20.044 4.841 8.383 1.00 0.00 H new ATOM 0 HZ PHE A 45 20.371 6.961 9.627 1.00 0.00 H new ATOM 677 N THR A 46 16.255 9.961 3.460 1.00 0.00 N ATOM 678 CA THR A 46 16.459 11.086 2.503 1.00 0.00 C ATOM 679 C THR A 46 16.396 10.548 1.073 1.00 0.00 C ATOM 680 O THR A 46 16.529 11.282 0.114 1.00 0.00 O ATOM 681 CB THR A 46 17.825 11.734 2.751 1.00 0.00 C ATOM 682 OG1 THR A 46 18.086 11.761 4.149 1.00 0.00 O ATOM 683 CG2 THR A 46 17.823 13.161 2.204 1.00 0.00 C ATOM 0 H THR A 46 15.319 9.899 3.861 1.00 0.00 H new ATOM 0 HA THR A 46 15.679 11.833 2.647 1.00 0.00 H new ATOM 0 HB THR A 46 18.599 11.156 2.246 1.00 0.00 H new ATOM 0 HG1 THR A 46 18.960 12.174 4.311 1.00 0.00 H new ATOM 0 HG21 THR A 46 18.796 13.620 2.381 1.00 0.00 H new ATOM 0 HG22 THR A 46 17.622 13.140 1.133 1.00 0.00 H new ATOM 0 HG23 THR A 46 17.050 13.742 2.707 1.00 0.00 H new ATOM 691 N SER A 47 16.185 9.267 0.926 1.00 0.00 N ATOM 692 CA SER A 47 16.103 8.672 -0.439 1.00 0.00 C ATOM 693 C SER A 47 17.502 8.575 -1.060 1.00 0.00 C ATOM 694 O SER A 47 17.666 8.084 -2.159 1.00 0.00 O ATOM 695 CB SER A 47 15.218 9.549 -1.323 1.00 0.00 C ATOM 696 OG SER A 47 14.725 8.775 -2.412 1.00 0.00 O ATOM 0 H SER A 47 16.066 8.606 1.694 1.00 0.00 H new ATOM 0 HA SER A 47 15.677 7.672 -0.364 1.00 0.00 H new ATOM 0 HB2 SER A 47 14.388 9.950 -0.742 1.00 0.00 H new ATOM 0 HB3 SER A 47 15.787 10.401 -1.696 1.00 0.00 H new ATOM 0 HG SER A 47 15.453 8.235 -2.786 1.00 0.00 H new ATOM 702 N LYS A 48 18.513 9.040 -0.375 1.00 0.00 N ATOM 703 CA LYS A 48 19.889 8.967 -0.950 1.00 0.00 C ATOM 704 C LYS A 48 20.924 8.869 0.175 1.00 0.00 C ATOM 705 O LYS A 48 22.101 9.091 -0.033 1.00 0.00 O ATOM 706 CB LYS A 48 20.162 10.224 -1.776 1.00 0.00 C ATOM 707 CG LYS A 48 19.264 10.231 -3.016 1.00 0.00 C ATOM 708 CD LYS A 48 19.729 9.149 -3.992 1.00 0.00 C ATOM 709 CE LYS A 48 18.571 8.760 -4.910 1.00 0.00 C ATOM 710 NZ LYS A 48 18.524 7.276 -5.051 1.00 0.00 N ATOM 0 H LYS A 48 18.448 9.464 0.550 1.00 0.00 H new ATOM 0 HA LYS A 48 19.963 8.083 -1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 48 19.975 11.114 -1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 48 21.210 10.255 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 48 18.228 10.054 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 48 19.299 11.208 -3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 48 20.569 9.514 -4.583 1.00 0.00 H new ATOM 0 HD3 LYS A 48 20.081 8.276 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.630 9.127 -4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 48 18.696 9.225 -5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 17.736 7.011 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 19.418 6.938 -5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 18.385 6.843 -4.116 1.00 0.00 H new ATOM 724 N ALA A 49 20.501 8.538 1.362 1.00 0.00 N ATOM 725 CA ALA A 49 21.469 8.427 2.490 1.00 0.00 C ATOM 726 C ALA A 49 21.408 7.017 3.081 1.00 0.00 C ATOM 727 O ALA A 49 22.143 6.682 3.990 1.00 0.00 O ATOM 728 CB ALA A 49 21.111 9.447 3.573 1.00 0.00 C ATOM 0 H ALA A 49 19.529 8.340 1.601 1.00 0.00 H new ATOM 0 HA ALA A 49 22.476 8.624 2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 49 21.819 9.366 4.398 1.00 0.00 H new ATOM 0 HB2 ALA A 49 21.155 10.453 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 49 20.103 9.250 3.939 1.00 0.00 H new ATOM 734 N SER A 50 20.538 6.185 2.574 1.00 0.00 N ATOM 735 CA SER A 50 20.434 4.800 3.110 1.00 0.00 C ATOM 736 C SER A 50 21.816 4.143 3.095 1.00 0.00 C ATOM 737 O SER A 50 22.343 3.945 2.013 1.00 0.00 O ATOM 738 CB SER A 50 19.474 3.988 2.241 1.00 0.00 C ATOM 739 OG SER A 50 18.399 4.822 1.823 1.00 0.00 O ATOM 740 OXT SER A 50 22.322 3.849 4.165 1.00 0.00 O ATOM 0 H SER A 50 19.896 6.406 1.813 1.00 0.00 H new ATOM 0 HA SER A 50 20.058 4.833 4.133 1.00 0.00 H new ATOM 0 HB2 SER A 50 19.999 3.590 1.373 1.00 0.00 H new ATOM 0 HB3 SER A 50 19.091 3.135 2.801 1.00 0.00 H new ATOM 0 HG SER A 50 18.071 4.520 0.950 1.00 0.00 H new