USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 Single : A 7 LYS NZ :NH3+ -137:sc= -0.333 (180deg=-0.679) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= -1.47 (180deg=-1.77) USER MOD Single : A 11 THR OG1 : rot 35:sc= 0.551 USER MOD Single : A 14 ASN : amide:sc= -0.0289 X(o=-0.029,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0749 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 8:sc= 0.331! USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.096) USER MOD Single : A 38 LYS NZ :NH3+ -103:sc= 0 (180deg=-1.17) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 6 -6.626 6.913 -1.998 1.00 0.00 N ATOM 97 CA ALA A 6 -6.576 7.438 -3.357 1.00 0.00 C ATOM 98 C ALA A 6 -5.960 6.419 -4.312 1.00 0.00 C ATOM 99 O ALA A 6 -5.931 5.224 -4.017 1.00 0.00 O ATOM 100 CB ALA A 6 -5.796 8.745 -3.386 1.00 0.00 C ATOM 0 HA ALA A 6 -7.595 7.634 -3.689 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.765 9.128 -4.406 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.284 9.474 -2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.780 8.570 -3.033 1.00 0.00 H new ATOM 106 N LYS A 7 -5.462 6.890 -5.454 1.00 0.00 N ATOM 107 CA LYS A 7 -4.847 6.002 -6.429 1.00 0.00 C ATOM 108 C LYS A 7 -3.333 6.032 -6.299 1.00 0.00 C ATOM 109 O LYS A 7 -2.716 7.096 -6.275 1.00 0.00 O ATOM 110 CB LYS A 7 -5.255 6.393 -7.853 1.00 0.00 C ATOM 111 CG LYS A 7 -4.599 5.543 -8.942 1.00 0.00 C ATOM 112 CD LYS A 7 -3.167 5.985 -9.249 1.00 0.00 C ATOM 113 CE LYS A 7 -3.044 7.495 -9.405 1.00 0.00 C ATOM 114 NZ LYS A 7 -4.092 8.049 -10.306 1.00 0.00 N ATOM 0 H LYS A 7 -5.474 7.874 -5.722 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.198 4.990 -6.230 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.338 6.311 -7.945 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.999 7.439 -8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.594 4.499 -8.629 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.196 5.600 -9.852 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.507 5.651 -8.448 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.829 5.500 -10.164 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.120 7.968 -8.426 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.059 7.740 -9.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.665 8.750 -10.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.511 7.279 -10.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.833 8.506 -9.737 1.00 0.00 H new ATOM 128 N TYR A 8 -2.751 4.847 -6.224 1.00 0.00 N ATOM 129 CA TYR A 8 -1.316 4.682 -6.103 1.00 0.00 C ATOM 130 C TYR A 8 -0.903 3.345 -6.699 1.00 0.00 C ATOM 131 O TYR A 8 -1.753 2.520 -7.026 1.00 0.00 O ATOM 132 CB TYR A 8 -0.885 4.785 -4.640 1.00 0.00 C ATOM 133 CG TYR A 8 -0.829 6.210 -4.134 1.00 0.00 C ATOM 134 CD1 TYR A 8 -0.390 7.241 -4.956 1.00 0.00 C ATOM 135 CD2 TYR A 8 -1.226 6.526 -2.841 1.00 0.00 C ATOM 136 CE1 TYR A 8 -0.347 8.543 -4.506 1.00 0.00 C ATOM 137 CE2 TYR A 8 -1.184 7.829 -2.382 1.00 0.00 C ATOM 138 CZ TYR A 8 -0.744 8.834 -3.218 1.00 0.00 C ATOM 139 OH TYR A 8 -0.703 10.133 -2.766 1.00 0.00 O ATOM 0 H TYR A 8 -3.267 3.967 -6.246 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.817 5.480 -6.654 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.578 4.214 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 8 0.097 4.326 -4.524 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.077 7.018 -5.965 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.573 5.742 -2.184 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.004 9.332 -5.159 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.494 8.059 -1.373 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.017 10.167 -1.838 1.00 0.00 H new ATOM 149 N LYS A 9 0.391 3.128 -6.854 1.00 0.00 N ATOM 150 CA LYS A 9 0.870 1.879 -7.424 1.00 0.00 C ATOM 151 C LYS A 9 1.715 1.111 -6.415 1.00 0.00 C ATOM 152 O LYS A 9 2.683 1.632 -5.861 1.00 0.00 O ATOM 153 CB LYS A 9 1.663 2.161 -8.698 1.00 0.00 C ATOM 154 CG LYS A 9 1.340 1.216 -9.844 1.00 0.00 C ATOM 155 CD LYS A 9 1.721 -0.218 -9.514 1.00 0.00 C ATOM 156 CE LYS A 9 0.683 -1.200 -10.033 1.00 0.00 C ATOM 157 NZ LYS A 9 1.025 -1.703 -11.392 1.00 0.00 N ATOM 0 H LYS A 9 1.122 3.791 -6.597 1.00 0.00 H new ATOM 0 HA LYS A 9 0.012 1.257 -7.677 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.467 3.185 -9.017 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.728 2.095 -8.474 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.275 1.267 -10.069 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.871 1.536 -10.741 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.693 -0.448 -9.951 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.823 -0.330 -8.435 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.603 -2.041 -9.344 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.293 -0.716 -10.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.252 -2.303 -11.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.160 -0.898 -12.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.902 -2.260 -11.345 1.00 0.00 H new ATOM 171 N PHE A 10 1.318 -0.134 -6.178 1.00 0.00 N ATOM 172 CA PHE A 10 1.996 -1.010 -5.231 1.00 0.00 C ATOM 173 C PHE A 10 1.686 -2.464 -5.566 1.00 0.00 C ATOM 174 O PHE A 10 0.862 -2.738 -6.433 1.00 0.00 O ATOM 175 CB PHE A 10 1.550 -0.690 -3.793 1.00 0.00 C ATOM 176 CG PHE A 10 0.582 -1.691 -3.217 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.505 -2.126 -3.959 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.769 -2.208 -1.947 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.387 -3.054 -3.448 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.111 -3.140 -1.429 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.191 -3.563 -2.182 1.00 0.00 C ATOM 0 H PHE A 10 0.516 -0.565 -6.638 1.00 0.00 H new ATOM 0 HA PHE A 10 3.071 -0.847 -5.303 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.431 -0.641 -3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.089 0.297 -3.777 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.663 -1.732 -4.952 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.611 -1.880 -1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.230 -3.382 -4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.045 -3.537 -0.437 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.880 -4.291 -1.779 1.00 0.00 H new ATOM 191 N THR A 11 2.328 -3.390 -4.867 1.00 0.00 N ATOM 192 CA THR A 11 2.087 -4.809 -5.096 1.00 0.00 C ATOM 193 C THR A 11 1.502 -5.476 -3.850 1.00 0.00 C ATOM 194 O THR A 11 2.154 -5.540 -2.808 1.00 0.00 O ATOM 195 CB THR A 11 3.385 -5.509 -5.501 1.00 0.00 C ATOM 196 OG1 THR A 11 4.379 -5.338 -4.507 1.00 0.00 O ATOM 197 CG2 THR A 11 3.954 -5.004 -6.810 1.00 0.00 C ATOM 0 H THR A 11 3.015 -3.187 -4.141 1.00 0.00 H new ATOM 0 HA THR A 11 1.363 -4.900 -5.906 1.00 0.00 H new ATOM 0 HB THR A 11 3.121 -6.560 -5.619 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.959 -5.332 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.874 -5.542 -7.039 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.230 -5.167 -7.608 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.168 -3.938 -6.727 1.00 0.00 H new ATOM 205 N ASP A 12 0.273 -5.987 -3.971 1.00 0.00 N ATOM 206 CA ASP A 12 -0.397 -6.671 -2.861 1.00 0.00 C ATOM 207 C ASP A 12 0.534 -7.715 -2.244 1.00 0.00 C ATOM 208 O ASP A 12 1.650 -7.922 -2.721 1.00 0.00 O ATOM 209 CB ASP A 12 -1.671 -7.355 -3.360 1.00 0.00 C ATOM 210 CG ASP A 12 -2.813 -6.377 -3.560 1.00 0.00 C ATOM 211 OD1 ASP A 12 -2.709 -5.519 -4.461 1.00 0.00 O ATOM 212 OD2 ASP A 12 -3.811 -6.470 -2.814 1.00 0.00 O ATOM 0 H ASP A 12 -0.279 -5.940 -4.828 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.657 -5.932 -2.103 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.462 -7.863 -4.302 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.973 -8.120 -2.645 1.00 0.00 H new ATOM 217 N VAL A 13 0.073 -8.379 -1.195 1.00 0.00 N ATOM 218 CA VAL A 13 0.873 -9.403 -0.533 1.00 0.00 C ATOM 219 C VAL A 13 0.947 -10.676 -1.367 1.00 0.00 C ATOM 220 O VAL A 13 1.745 -11.570 -1.085 1.00 0.00 O ATOM 221 CB VAL A 13 0.305 -9.748 0.853 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.106 -10.290 0.714 1.00 0.00 C ATOM 223 CG2 VAL A 13 1.204 -10.746 1.569 1.00 0.00 C ATOM 0 H VAL A 13 -0.848 -8.229 -0.783 1.00 0.00 H new ATOM 0 HA VAL A 13 1.875 -8.991 -0.418 1.00 0.00 H new ATOM 0 HB VAL A 13 0.270 -8.840 1.455 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.502 -10.532 1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.740 -9.538 0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.091 -11.189 0.098 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.784 -10.977 2.548 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.274 -11.660 0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.198 -10.317 1.693 1.00 0.00 H new ATOM 233 N ASN A 14 0.107 -10.754 -2.385 1.00 0.00 N ATOM 234 CA ASN A 14 0.067 -11.916 -3.254 1.00 0.00 C ATOM 235 C ASN A 14 0.839 -11.673 -4.549 1.00 0.00 C ATOM 236 O ASN A 14 1.036 -12.591 -5.345 1.00 0.00 O ATOM 237 CB ASN A 14 -1.384 -12.256 -3.556 1.00 0.00 C ATOM 238 CG ASN A 14 -1.651 -13.748 -3.529 1.00 0.00 C ATOM 239 OD1 ASN A 14 -1.972 -14.352 -4.553 1.00 0.00 O ATOM 240 ND2 ASN A 14 -1.519 -14.350 -2.353 1.00 0.00 N ATOM 0 H ASN A 14 -0.559 -10.022 -2.630 1.00 0.00 H new ATOM 0 HA ASN A 14 0.546 -12.753 -2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.028 -11.762 -2.828 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.649 -11.861 -4.537 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.686 -15.353 -2.272 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.251 -13.809 -1.531 1.00 0.00 H new ATOM 247 N GLY A 15 1.279 -10.434 -4.752 1.00 0.00 N ATOM 248 CA GLY A 15 2.029 -10.103 -5.950 1.00 0.00 C ATOM 249 C GLY A 15 1.229 -9.283 -6.947 1.00 0.00 C ATOM 250 O GLY A 15 1.658 -9.098 -8.086 1.00 0.00 O ATOM 0 H GLY A 15 1.130 -9.656 -4.110 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.925 -9.549 -5.669 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.361 -11.024 -6.430 1.00 0.00 H new ATOM 254 N GLU A 16 0.071 -8.784 -6.525 1.00 0.00 N ATOM 255 CA GLU A 16 -0.772 -7.976 -7.401 1.00 0.00 C ATOM 256 C GLU A 16 -0.100 -6.640 -7.705 1.00 0.00 C ATOM 257 O GLU A 16 1.092 -6.466 -7.450 1.00 0.00 O ATOM 258 CB GLU A 16 -2.142 -7.742 -6.762 1.00 0.00 C ATOM 259 CG GLU A 16 -2.769 -9.002 -6.185 1.00 0.00 C ATOM 260 CD GLU A 16 -4.173 -8.767 -5.663 1.00 0.00 C ATOM 261 OE1 GLU A 16 -5.127 -8.860 -6.463 1.00 0.00 O ATOM 262 OE2 GLU A 16 -4.317 -8.492 -4.453 1.00 0.00 O ATOM 0 H GLU A 16 -0.304 -8.924 -5.587 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.912 -8.518 -8.336 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.042 -7.001 -5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.815 -7.321 -7.509 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.795 -9.775 -6.953 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.143 -9.378 -5.376 1.00 0.00 H new ATOM 269 N THR A 17 -0.864 -5.700 -8.252 1.00 0.00 N ATOM 270 CA THR A 17 -0.325 -4.386 -8.586 1.00 0.00 C ATOM 271 C THR A 17 -1.440 -3.353 -8.744 1.00 0.00 C ATOM 272 O THR A 17 -1.882 -3.077 -9.859 1.00 0.00 O ATOM 273 CB THR A 17 0.504 -4.464 -9.872 1.00 0.00 C ATOM 274 OG1 THR A 17 0.367 -5.734 -10.484 1.00 0.00 O ATOM 275 CG2 THR A 17 1.981 -4.221 -9.645 1.00 0.00 C ATOM 0 H THR A 17 -1.852 -5.822 -8.472 1.00 0.00 H new ATOM 0 HA THR A 17 0.317 -4.069 -7.764 1.00 0.00 H new ATOM 0 HB THR A 17 0.115 -3.674 -10.514 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.903 -5.762 -11.304 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.511 -4.290 -10.595 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.125 -3.228 -9.220 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.371 -4.970 -8.956 1.00 0.00 H new ATOM 283 N LYS A 18 -1.896 -2.786 -7.627 1.00 0.00 N ATOM 284 CA LYS A 18 -2.964 -1.789 -7.671 1.00 0.00 C ATOM 285 C LYS A 18 -2.727 -0.650 -6.678 1.00 0.00 C ATOM 286 O LYS A 18 -1.608 -0.429 -6.221 1.00 0.00 O ATOM 287 CB LYS A 18 -4.312 -2.452 -7.388 1.00 0.00 C ATOM 288 CG LYS A 18 -5.355 -2.156 -8.455 1.00 0.00 C ATOM 289 CD LYS A 18 -4.985 -2.786 -9.790 1.00 0.00 C ATOM 290 CE LYS A 18 -4.663 -4.267 -9.647 1.00 0.00 C ATOM 291 NZ LYS A 18 -4.737 -4.981 -10.951 1.00 0.00 N ATOM 0 H LYS A 18 -1.547 -2.997 -6.692 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.968 -1.359 -8.673 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.172 -3.530 -7.314 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.682 -2.111 -6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.325 -2.533 -8.131 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.456 -1.078 -8.577 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.809 -2.659 -10.492 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.125 -2.266 -10.211 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.664 -4.382 -9.227 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.359 -4.723 -8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.511 -5.986 -10.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.697 -4.893 -11.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.054 -4.563 -11.615 1.00 0.00 H new ATOM 305 N THR A 19 -3.802 0.066 -6.350 1.00 0.00 N ATOM 306 CA THR A 19 -3.738 1.177 -5.408 1.00 0.00 C ATOM 307 C THR A 19 -3.975 0.675 -4.017 1.00 0.00 C ATOM 308 O THR A 19 -4.948 -0.035 -3.756 1.00 0.00 O ATOM 309 CB THR A 19 -4.763 2.226 -5.770 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.060 1.846 -5.340 1.00 0.00 O ATOM 311 CG2 THR A 19 -4.804 2.438 -7.247 1.00 0.00 C ATOM 0 H THR A 19 -4.734 -0.108 -6.728 1.00 0.00 H new ATOM 0 HA THR A 19 -2.748 1.630 -5.456 1.00 0.00 H new ATOM 0 HB THR A 19 -4.467 3.147 -5.268 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.998 1.041 -4.785 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.549 3.197 -7.485 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.825 2.768 -7.594 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.068 1.503 -7.742 1.00 0.00 H new ATOM 319 N TRP A 20 -3.055 0.986 -3.138 1.00 0.00 N ATOM 320 CA TRP A 20 -3.152 0.494 -1.797 1.00 0.00 C ATOM 321 C TRP A 20 -2.482 1.408 -0.778 1.00 0.00 C ATOM 322 O TRP A 20 -1.290 1.692 -0.865 1.00 0.00 O ATOM 323 CB TRP A 20 -2.523 -0.879 -1.817 1.00 0.00 C ATOM 324 CG TRP A 20 -2.521 -1.583 -0.498 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.386 -2.547 -0.072 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.594 -1.379 0.562 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.050 -2.949 1.201 1.00 0.00 N ATOM 328 CE2 TRP A 20 -1.953 -2.242 1.611 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.496 -0.544 0.721 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.248 -2.291 2.808 1.00 0.00 C ATOM 331 CZ3 TRP A 20 0.208 -0.588 1.908 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.172 -1.458 2.940 1.00 0.00 C ATOM 0 H TRP A 20 -2.241 1.571 -3.328 1.00 0.00 H new ATOM 0 HA TRP A 20 -4.194 0.455 -1.480 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -3.053 -1.496 -2.542 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.495 -0.788 -2.167 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.212 -2.937 -0.648 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.539 -3.657 1.748 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.198 0.128 -0.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.539 -2.961 3.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.064 0.057 2.044 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.397 -1.470 3.858 1.00 0.00 H new ATOM 343 N THR A 21 -3.257 1.838 0.203 1.00 0.00 N ATOM 344 CA THR A 21 -2.750 2.689 1.268 1.00 0.00 C ATOM 345 C THR A 21 -2.869 1.940 2.590 1.00 0.00 C ATOM 346 O THR A 21 -1.941 1.907 3.398 1.00 0.00 O ATOM 347 CB THR A 21 -3.531 4.007 1.320 1.00 0.00 C ATOM 348 OG1 THR A 21 -2.931 4.909 2.233 1.00 0.00 O ATOM 349 CG2 THR A 21 -4.978 3.833 1.731 1.00 0.00 C ATOM 0 H THR A 21 -4.248 1.610 0.285 1.00 0.00 H new ATOM 0 HA THR A 21 -1.704 2.931 1.079 1.00 0.00 H new ATOM 0 HB THR A 21 -3.505 4.397 0.302 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.443 5.745 2.251 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.471 4.805 1.747 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.483 3.182 1.018 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.023 3.387 2.725 1.00 0.00 H new ATOM 357 N GLY A 22 -4.027 1.320 2.772 1.00 0.00 N ATOM 358 CA GLY A 22 -4.305 0.538 3.958 1.00 0.00 C ATOM 359 C GLY A 22 -5.531 -0.335 3.751 1.00 0.00 C ATOM 360 O GLY A 22 -6.588 -0.072 4.325 1.00 0.00 O ATOM 0 H GLY A 22 -4.795 1.348 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.444 -0.086 4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.464 1.202 4.808 1.00 0.00 H new ATOM 364 N GLN A 23 -5.402 -1.359 2.907 1.00 0.00 N ATOM 365 CA GLN A 23 -6.523 -2.247 2.606 1.00 0.00 C ATOM 366 C GLN A 23 -6.736 -3.263 3.724 1.00 0.00 C ATOM 367 O GLN A 23 -7.520 -3.031 4.644 1.00 0.00 O ATOM 368 CB GLN A 23 -6.293 -2.966 1.264 1.00 0.00 C ATOM 369 CG GLN A 23 -6.570 -2.091 0.052 1.00 0.00 C ATOM 370 CD GLN A 23 -7.012 -2.893 -1.156 1.00 0.00 C ATOM 371 OE1 GLN A 23 -7.918 -2.489 -1.885 1.00 0.00 O ATOM 372 NE2 GLN A 23 -6.374 -4.036 -1.375 1.00 0.00 N ATOM 0 H GLN A 23 -4.536 -1.593 2.422 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.424 -1.638 2.528 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.262 -3.317 1.221 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.932 -3.848 1.219 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.342 -1.363 0.303 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.671 -1.529 -0.199 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.629 -4.333 -0.745 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.629 -4.618 -2.173 1.00 0.00 H new ATOM 381 N GLY A 24 -6.034 -4.384 3.643 1.00 0.00 N ATOM 382 CA GLY A 24 -6.157 -5.415 4.653 1.00 0.00 C ATOM 383 C GLY A 24 -4.901 -6.245 4.743 1.00 0.00 C ATOM 384 O GLY A 24 -4.398 -6.519 5.833 1.00 0.00 O ATOM 0 H GLY A 24 -5.378 -4.599 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.363 -4.957 5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.005 -6.058 4.418 1.00 0.00 H new ATOM 388 N ARG A 25 -4.383 -6.630 3.584 1.00 0.00 N ATOM 389 CA ARG A 25 -3.165 -7.415 3.514 1.00 0.00 C ATOM 390 C ARG A 25 -1.953 -6.500 3.603 1.00 0.00 C ATOM 391 O ARG A 25 -1.927 -5.432 2.991 1.00 0.00 O ATOM 392 CB ARG A 25 -3.121 -8.209 2.208 1.00 0.00 C ATOM 393 CG ARG A 25 -2.912 -7.341 0.972 1.00 0.00 C ATOM 394 CD ARG A 25 -4.047 -7.506 -0.028 1.00 0.00 C ATOM 395 NE ARG A 25 -3.802 -8.598 -0.968 1.00 0.00 N ATOM 396 CZ ARG A 25 -4.760 -9.206 -1.665 1.00 0.00 C ATOM 397 NH1 ARG A 25 -6.027 -8.830 -1.534 1.00 0.00 N ATOM 398 NH2 ARG A 25 -4.451 -10.191 -2.496 1.00 0.00 N ATOM 0 H ARG A 25 -4.793 -6.408 2.677 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.149 -8.113 4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.318 -8.943 2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.053 -8.764 2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.838 -6.295 1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.967 -7.605 0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.977 -7.693 0.509 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.179 -6.576 -0.581 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.841 -8.913 -1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.271 -8.072 -0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.756 -9.300 -2.071 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.480 -10.483 -2.602 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.185 -10.657 -3.030 1.00 0.00 H new ATOM 412 N THR A 26 -0.948 -6.913 4.359 1.00 0.00 N ATOM 413 CA THR A 26 0.254 -6.110 4.499 1.00 0.00 C ATOM 414 C THR A 26 1.437 -6.788 3.823 1.00 0.00 C ATOM 415 O THR A 26 2.252 -7.439 4.477 1.00 0.00 O ATOM 416 CB THR A 26 0.562 -5.834 5.967 1.00 0.00 C ATOM 417 OG1 THR A 26 -0.501 -6.268 6.799 1.00 0.00 O ATOM 418 CG2 THR A 26 0.795 -4.365 6.241 1.00 0.00 C ATOM 0 H THR A 26 -0.941 -7.790 4.880 1.00 0.00 H new ATOM 0 HA THR A 26 0.077 -5.154 4.006 1.00 0.00 H new ATOM 0 HB THR A 26 1.474 -6.388 6.190 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.280 -6.082 7.736 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.010 -4.222 7.300 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.640 -4.014 5.648 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.097 -3.799 5.972 1.00 0.00 H new ATOM 426 N PRO A 27 1.546 -6.637 2.492 1.00 0.00 N ATOM 427 CA PRO A 27 2.630 -7.225 1.708 1.00 0.00 C ATOM 428 C PRO A 27 3.981 -7.073 2.407 1.00 0.00 C ATOM 429 O PRO A 27 4.255 -6.052 3.033 1.00 0.00 O ATOM 430 CB PRO A 27 2.590 -6.436 0.385 1.00 0.00 C ATOM 431 CG PRO A 27 1.527 -5.394 0.552 1.00 0.00 C ATOM 432 CD PRO A 27 0.626 -5.880 1.642 1.00 0.00 C ATOM 0 HA PRO A 27 2.507 -8.299 1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.556 -5.977 0.176 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.362 -7.094 -0.454 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.965 -4.430 0.811 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.973 -5.253 -0.376 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.159 -5.056 2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.179 -6.505 1.256 1.00 0.00 H new ATOM 440 N LYS A 28 4.806 -8.112 2.321 1.00 0.00 N ATOM 441 CA LYS A 28 6.118 -8.119 2.972 1.00 0.00 C ATOM 442 C LYS A 28 6.894 -6.815 2.759 1.00 0.00 C ATOM 443 O LYS A 28 7.314 -6.180 3.727 1.00 0.00 O ATOM 444 CB LYS A 28 6.948 -9.312 2.486 1.00 0.00 C ATOM 445 CG LYS A 28 6.165 -10.616 2.407 1.00 0.00 C ATOM 446 CD LYS A 28 5.304 -10.835 3.642 1.00 0.00 C ATOM 447 CE LYS A 28 6.146 -10.889 4.907 1.00 0.00 C ATOM 448 NZ LYS A 28 5.426 -11.557 6.026 1.00 0.00 N ATOM 0 H LYS A 28 4.591 -8.965 1.805 1.00 0.00 H new ATOM 0 HA LYS A 28 5.937 -8.211 4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.354 -9.083 1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.797 -9.449 3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.532 -10.606 1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.858 -11.450 2.295 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.573 -10.031 3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.744 -11.764 3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.074 -11.423 4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.419 -9.877 5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.034 -11.573 6.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.553 -11.033 6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.187 -12.532 5.753 1.00 0.00 H new ATOM 462 N PRO A 29 7.110 -6.392 1.500 1.00 0.00 N ATOM 463 CA PRO A 29 7.853 -5.160 1.208 1.00 0.00 C ATOM 464 C PRO A 29 7.188 -3.922 1.801 1.00 0.00 C ATOM 465 O PRO A 29 7.773 -3.222 2.630 1.00 0.00 O ATOM 466 CB PRO A 29 7.858 -5.085 -0.325 1.00 0.00 C ATOM 467 CG PRO A 29 6.754 -5.986 -0.765 1.00 0.00 C ATOM 468 CD PRO A 29 6.665 -7.070 0.270 1.00 0.00 C ATOM 0 HA PRO A 29 8.851 -5.183 1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.694 -4.064 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.816 -5.409 -0.732 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.813 -5.441 -0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.961 -6.404 -1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.649 -7.454 0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.304 -7.918 0.023 1.00 0.00 H new ATOM 476 N ILE A 30 5.961 -3.656 1.371 1.00 0.00 N ATOM 477 CA ILE A 30 5.214 -2.505 1.856 1.00 0.00 C ATOM 478 C ILE A 30 5.023 -2.570 3.368 1.00 0.00 C ATOM 479 O ILE A 30 4.957 -1.541 4.039 1.00 0.00 O ATOM 480 CB ILE A 30 3.836 -2.409 1.179 1.00 0.00 C ATOM 481 CG1 ILE A 30 3.988 -2.413 -0.350 1.00 0.00 C ATOM 482 CG2 ILE A 30 3.098 -1.168 1.658 1.00 0.00 C ATOM 483 CD1 ILE A 30 4.028 -1.033 -0.977 1.00 0.00 C ATOM 0 H ILE A 30 5.462 -4.224 0.686 1.00 0.00 H new ATOM 0 HA ILE A 30 5.797 -1.619 1.606 1.00 0.00 H new ATOM 0 HB ILE A 30 3.244 -3.281 1.458 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.903 -2.944 -0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.160 -2.973 -0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.125 -1.113 1.171 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.961 -1.220 2.738 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.679 -0.280 1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.137 -1.127 -2.057 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.103 -0.503 -0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.873 -0.475 -0.574 1.00 0.00 H new ATOM 495 N ALA A 31 4.932 -3.785 3.899 1.00 0.00 N ATOM 496 CA ALA A 31 4.744 -3.981 5.333 1.00 0.00 C ATOM 497 C ALA A 31 5.828 -3.261 6.125 1.00 0.00 C ATOM 498 O ALA A 31 5.542 -2.579 7.109 1.00 0.00 O ATOM 499 CB ALA A 31 4.739 -5.465 5.667 1.00 0.00 C ATOM 0 H ALA A 31 4.985 -4.648 3.359 1.00 0.00 H new ATOM 0 HA ALA A 31 3.780 -3.556 5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.598 -5.596 6.740 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.926 -5.956 5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.689 -5.908 5.369 1.00 0.00 H new ATOM 505 N GLN A 32 7.072 -3.408 5.683 1.00 0.00 N ATOM 506 CA GLN A 32 8.194 -2.759 6.347 1.00 0.00 C ATOM 507 C GLN A 32 8.039 -1.243 6.280 1.00 0.00 C ATOM 508 O GLN A 32 8.203 -0.543 7.282 1.00 0.00 O ATOM 509 CB GLN A 32 9.511 -3.188 5.694 1.00 0.00 C ATOM 510 CG GLN A 32 10.738 -2.492 6.262 1.00 0.00 C ATOM 511 CD GLN A 32 11.784 -2.202 5.203 1.00 0.00 C ATOM 512 OE1 GLN A 32 12.957 -2.536 5.365 1.00 0.00 O ATOM 513 NE2 GLN A 32 11.361 -1.577 4.109 1.00 0.00 N ATOM 0 H GLN A 32 7.327 -3.969 4.870 1.00 0.00 H new ATOM 0 HA GLN A 32 8.208 -3.062 7.394 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.629 -4.265 5.812 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.456 -2.989 4.624 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.435 -1.558 6.735 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.177 -3.115 7.041 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.379 -1.319 4.017 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.019 -1.356 3.361 1.00 0.00 H new ATOM 522 N ALA A 33 7.709 -0.742 5.093 1.00 0.00 N ATOM 523 CA ALA A 33 7.520 0.689 4.899 1.00 0.00 C ATOM 524 C ALA A 33 6.326 1.188 5.703 1.00 0.00 C ATOM 525 O ALA A 33 6.356 2.281 6.269 1.00 0.00 O ATOM 526 CB ALA A 33 7.341 1.004 3.423 1.00 0.00 C ATOM 0 H ALA A 33 7.568 -1.305 4.254 1.00 0.00 H new ATOM 0 HA ALA A 33 8.411 1.206 5.257 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.201 2.077 3.294 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.226 0.685 2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.467 0.476 3.042 1.00 0.00 H new ATOM 532 N LEU A 34 5.277 0.372 5.757 1.00 0.00 N ATOM 533 CA LEU A 34 4.074 0.721 6.502 1.00 0.00 C ATOM 534 C LEU A 34 4.336 0.641 8.000 1.00 0.00 C ATOM 535 O LEU A 34 3.779 1.411 8.782 1.00 0.00 O ATOM 536 CB LEU A 34 2.920 -0.212 6.123 1.00 0.00 C ATOM 537 CG LEU A 34 2.242 0.068 4.773 1.00 0.00 C ATOM 538 CD1 LEU A 34 0.876 0.709 4.979 1.00 0.00 C ATOM 539 CD2 LEU A 34 3.113 0.948 3.884 1.00 0.00 C ATOM 0 H LEU A 34 5.237 -0.536 5.293 1.00 0.00 H new ATOM 0 HA LEU A 34 3.797 1.744 6.247 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.295 -1.235 6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.163 -0.157 6.905 1.00 0.00 H new ATOM 0 HG LEU A 34 2.106 -0.888 4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.413 0.899 4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.243 0.037 5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.993 1.650 5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.603 1.126 2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.296 1.900 4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.063 0.448 3.696 1.00 0.00 H new ATOM 551 N ALA A 35 5.196 -0.296 8.391 1.00 0.00 N ATOM 552 CA ALA A 35 5.541 -0.474 9.794 1.00 0.00 C ATOM 553 C ALA A 35 6.185 0.789 10.350 1.00 0.00 C ATOM 554 O ALA A 35 6.074 1.085 11.540 1.00 0.00 O ATOM 555 CB ALA A 35 6.472 -1.665 9.964 1.00 0.00 C ATOM 0 H ALA A 35 5.665 -0.941 7.755 1.00 0.00 H new ATOM 0 HA ALA A 35 4.625 -0.668 10.353 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.721 -1.785 11.018 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.978 -2.567 9.603 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.385 -1.498 9.393 1.00 0.00 H new ATOM 561 N GLU A 36 6.855 1.536 9.476 1.00 0.00 N ATOM 562 CA GLU A 36 7.510 2.775 9.877 1.00 0.00 C ATOM 563 C GLU A 36 6.485 3.884 10.111 1.00 0.00 C ATOM 564 O GLU A 36 6.786 4.892 10.750 1.00 0.00 O ATOM 565 CB GLU A 36 8.517 3.211 8.810 1.00 0.00 C ATOM 566 CG GLU A 36 9.531 2.136 8.455 1.00 0.00 C ATOM 567 CD GLU A 36 10.832 2.288 9.218 1.00 0.00 C ATOM 568 OE1 GLU A 36 11.431 3.383 9.158 1.00 0.00 O ATOM 569 OE2 GLU A 36 11.253 1.313 9.875 1.00 0.00 O ATOM 0 H GLU A 36 6.958 1.304 8.488 1.00 0.00 H new ATOM 0 HA GLU A 36 8.038 2.592 10.813 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.976 3.501 7.909 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.047 4.096 9.162 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.104 1.155 8.664 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.735 2.173 7.385 1.00 0.00 H new ATOM 576 N GLY A 37 5.272 3.692 9.595 1.00 0.00 N ATOM 577 CA GLY A 37 4.225 4.685 9.768 1.00 0.00 C ATOM 578 C GLY A 37 3.864 5.401 8.477 1.00 0.00 C ATOM 579 O GLY A 37 2.943 6.217 8.454 1.00 0.00 O ATOM 0 H GLY A 37 4.997 2.868 9.061 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.335 4.200 10.169 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.547 5.419 10.506 1.00 0.00 H new ATOM 583 N LYS A 38 4.588 5.101 7.402 1.00 0.00 N ATOM 584 CA LYS A 38 4.332 5.730 6.111 1.00 0.00 C ATOM 585 C LYS A 38 3.336 4.917 5.287 1.00 0.00 C ATOM 586 O LYS A 38 3.112 3.738 5.552 1.00 0.00 O ATOM 587 CB LYS A 38 5.639 5.893 5.333 1.00 0.00 C ATOM 588 CG LYS A 38 6.677 6.732 6.060 1.00 0.00 C ATOM 589 CD LYS A 38 6.671 8.173 5.573 1.00 0.00 C ATOM 590 CE LYS A 38 5.891 9.076 6.515 1.00 0.00 C ATOM 591 NZ LYS A 38 4.514 9.344 6.015 1.00 0.00 N ATOM 0 H LYS A 38 5.354 4.428 7.400 1.00 0.00 H new ATOM 0 HA LYS A 38 3.899 6.713 6.298 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.057 4.907 5.131 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.423 6.352 4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.479 6.708 7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.666 6.300 5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.696 8.533 5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.232 8.220 4.576 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.836 8.612 7.500 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.423 10.020 6.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.473 10.299 5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.267 8.644 5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.839 9.277 6.803 1.00 0.00 H new ATOM 605 N SER A 39 2.748 5.561 4.282 1.00 0.00 N ATOM 606 CA SER A 39 1.781 4.907 3.405 1.00 0.00 C ATOM 607 C SER A 39 2.380 4.702 2.014 1.00 0.00 C ATOM 608 O SER A 39 3.598 4.761 1.843 1.00 0.00 O ATOM 609 CB SER A 39 0.504 5.746 3.310 1.00 0.00 C ATOM 610 OG SER A 39 0.152 6.282 4.574 1.00 0.00 O ATOM 0 H SER A 39 2.925 6.539 4.054 1.00 0.00 H new ATOM 0 HA SER A 39 1.532 3.933 3.825 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.649 6.556 2.595 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.312 5.130 2.932 1.00 0.00 H new ATOM 0 HG SER A 39 -0.666 6.815 4.487 1.00 0.00 H new ATOM 616 N LEU A 40 1.524 4.467 1.022 1.00 0.00 N ATOM 617 CA LEU A 40 1.985 4.261 -0.350 1.00 0.00 C ATOM 618 C LEU A 40 2.638 5.517 -0.923 1.00 0.00 C ATOM 619 O LEU A 40 3.245 5.476 -1.993 1.00 0.00 O ATOM 620 CB LEU A 40 0.827 3.826 -1.246 1.00 0.00 C ATOM 621 CG LEU A 40 1.176 2.710 -2.230 1.00 0.00 C ATOM 622 CD1 LEU A 40 1.692 1.492 -1.479 1.00 0.00 C ATOM 623 CD2 LEU A 40 -0.030 2.348 -3.084 1.00 0.00 C ATOM 0 H LEU A 40 0.512 4.415 1.141 1.00 0.00 H new ATOM 0 HA LEU A 40 2.736 3.472 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.001 3.494 -0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.473 4.691 -1.807 1.00 0.00 H new ATOM 0 HG LEU A 40 1.963 3.066 -2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.938 0.703 -2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.585 1.763 -0.915 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.924 1.136 -0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.241 1.552 -3.777 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.842 2.009 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.354 3.224 -3.646 1.00 0.00 H new ATOM 635 N ASP A 41 2.511 6.631 -0.211 1.00 0.00 N ATOM 636 CA ASP A 41 3.089 7.895 -0.659 1.00 0.00 C ATOM 637 C ASP A 41 4.581 7.744 -0.952 1.00 0.00 C ATOM 638 O ASP A 41 5.150 8.511 -1.728 1.00 0.00 O ATOM 639 CB ASP A 41 2.874 8.979 0.398 1.00 0.00 C ATOM 640 CG ASP A 41 3.459 8.600 1.744 1.00 0.00 C ATOM 641 OD1 ASP A 41 4.701 8.624 1.880 1.00 0.00 O ATOM 642 OD2 ASP A 41 2.676 8.278 2.663 1.00 0.00 O ATOM 0 H ASP A 41 2.014 6.686 0.678 1.00 0.00 H new ATOM 0 HA ASP A 41 2.586 8.187 -1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.328 9.910 0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.806 9.167 0.509 1.00 0.00 H new ATOM 647 N ASP A 42 5.208 6.749 -0.331 1.00 0.00 N ATOM 648 CA ASP A 42 6.630 6.501 -0.534 1.00 0.00 C ATOM 649 C ASP A 42 6.878 5.843 -1.888 1.00 0.00 C ATOM 650 O ASP A 42 7.829 6.185 -2.591 1.00 0.00 O ATOM 651 CB ASP A 42 7.179 5.614 0.585 1.00 0.00 C ATOM 652 CG ASP A 42 8.695 5.590 0.612 1.00 0.00 C ATOM 653 OD1 ASP A 42 9.298 6.609 1.010 1.00 0.00 O ATOM 654 OD2 ASP A 42 9.279 4.553 0.235 1.00 0.00 O ATOM 0 H ASP A 42 4.754 6.103 0.315 1.00 0.00 H new ATOM 0 HA ASP A 42 7.148 7.460 -0.515 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.807 5.972 1.545 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.804 4.598 0.457 1.00 0.00 H new ATOM 659 N PHE A 43 6.014 4.897 -2.249 1.00 0.00 N ATOM 660 CA PHE A 43 6.139 4.191 -3.522 1.00 0.00 C ATOM 661 C PHE A 43 4.998 4.562 -4.466 1.00 0.00 C ATOM 662 O PHE A 43 4.576 3.752 -5.292 1.00 0.00 O ATOM 663 CB PHE A 43 6.167 2.669 -3.309 1.00 0.00 C ATOM 664 CG PHE A 43 5.992 2.238 -1.879 1.00 0.00 C ATOM 665 CD1 PHE A 43 4.746 2.284 -1.276 1.00 0.00 C ATOM 666 CD2 PHE A 43 7.073 1.782 -1.141 1.00 0.00 C ATOM 667 CE1 PHE A 43 4.580 1.884 0.036 1.00 0.00 C ATOM 668 CE2 PHE A 43 6.913 1.380 0.171 1.00 0.00 C ATOM 669 CZ PHE A 43 5.664 1.432 0.760 1.00 0.00 C ATOM 0 H PHE A 43 5.221 4.602 -1.679 1.00 0.00 H new ATOM 0 HA PHE A 43 7.082 4.497 -3.975 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.380 2.216 -3.911 1.00 0.00 H new ATOM 0 HB3 PHE A 43 7.115 2.280 -3.679 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.894 2.637 -1.838 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.051 1.740 -1.597 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.603 1.925 0.494 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.763 1.026 0.736 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.537 1.119 1.786 1.00 0.00 H new ATOM 679 N LEU A 44 4.500 5.788 -4.339 1.00 0.00 N ATOM 680 CA LEU A 44 3.406 6.256 -5.184 1.00 0.00 C ATOM 681 C LEU A 44 3.823 6.286 -6.653 1.00 0.00 C ATOM 682 O LEU A 44 4.599 7.143 -7.074 1.00 0.00 O ATOM 683 CB LEU A 44 2.937 7.644 -4.733 1.00 0.00 C ATOM 684 CG LEU A 44 3.873 8.804 -5.087 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.408 9.493 -6.363 1.00 0.00 C ATOM 686 CD2 LEU A 44 3.950 9.801 -3.938 1.00 0.00 C ATOM 0 H LEU A 44 4.835 6.473 -3.662 1.00 0.00 H new ATOM 0 HA LEU A 44 2.576 5.556 -5.081 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.961 7.840 -5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.799 7.628 -3.652 1.00 0.00 H new ATOM 0 HG LEU A 44 4.871 8.401 -5.257 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.084 10.315 -6.600 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.407 8.776 -7.184 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.400 9.882 -6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.620 10.617 -4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.956 10.199 -3.735 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.330 9.301 -3.047 1.00 0.00 H new ATOM 698 N ILE A 45 3.302 5.338 -7.429 1.00 0.00 N ATOM 699 CA ILE A 45 3.616 5.248 -8.852 1.00 0.00 C ATOM 700 C ILE A 45 5.121 5.366 -9.094 1.00 0.00 C ATOM 701 O ILE A 45 5.605 6.505 -9.265 1.00 0.00 O ATOM 702 CB ILE A 45 2.877 6.339 -9.660 1.00 0.00 C ATOM 703 CG1 ILE A 45 1.364 6.121 -9.586 1.00 0.00 C ATOM 704 CG2 ILE A 45 3.339 6.342 -11.112 1.00 0.00 C ATOM 705 CD1 ILE A 45 0.779 6.384 -8.216 1.00 0.00 C ATOM 706 OXT ILE A 45 5.801 4.318 -9.110 1.00 0.00 O ATOM 0 H ILE A 45 2.659 4.620 -7.095 1.00 0.00 H new ATOM 0 HA ILE A 45 3.278 4.269 -9.192 1.00 0.00 H new ATOM 0 HB ILE A 45 3.115 7.309 -9.222 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.876 6.772 -10.311 1.00 0.00 H new ATOM 0 HG13 ILE A 45 1.139 5.095 -9.877 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.806 7.118 -11.662 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.410 6.540 -11.153 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.132 5.371 -11.562 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.297 6.209 -8.240 1.00 0.00 H new ATOM 0 HD12 ILE A 45 1.239 5.715 -7.489 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.972 7.418 -7.930 1.00 0.00 H new