USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 4 SER OG : rot -116:sc= 0.0274 USER MOD Single : A 10 ASN : amide:sc=-0.00302 X(o=-0.003,f=-0.091) USER MOD Single : A 11 CYS SG : rot -11:sc= 0.018 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -127:sc=-0.000345 (180deg=-0.844) USER MOD Single : A 18 THR OG1 : rot 78:sc= 0.828 USER MOD Single : A 21 LYS NZ :NH3+ 142:sc= 0.00266 (180deg=-0.905) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.101 K(o=-0.1,f=-3.5!) USER MOD Single : A 35 LYS NZ :NH3+ -144:sc= 0.159 (180deg=-0.0685) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.082 USER MOD ----------------------------------------------------------------- ATOM 28 N GLU A 3 11.644 8.170 1.969 1.00 0.00 N ATOM 29 CA GLU A 3 11.032 7.343 0.934 1.00 0.00 C ATOM 30 C GLU A 3 9.605 7.855 0.709 1.00 0.00 C ATOM 31 O GLU A 3 8.805 7.907 1.644 1.00 0.00 O ATOM 32 CB GLU A 3 11.060 5.860 1.314 1.00 0.00 C ATOM 33 CG GLU A 3 10.669 4.960 0.128 1.00 0.00 C ATOM 34 CD GLU A 3 10.581 3.489 0.540 1.00 0.00 C ATOM 35 OE1 GLU A 3 9.488 3.087 0.994 1.00 0.00 O ATOM 36 OE2 GLU A 3 11.610 2.791 0.402 1.00 0.00 O ATOM 0 HA GLU A 3 11.597 7.421 0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.058 5.592 1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.377 5.684 2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.709 5.284 -0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.402 5.071 -0.671 1.00 0.00 H new ATOM 43 N SER A 4 9.330 8.285 -0.526 1.00 0.00 N ATOM 44 CA SER A 4 8.174 9.102 -0.883 1.00 0.00 C ATOM 45 C SER A 4 7.460 8.500 -2.099 1.00 0.00 C ATOM 46 O SER A 4 7.748 8.847 -3.244 1.00 0.00 O ATOM 47 CB SER A 4 8.619 10.552 -1.130 1.00 0.00 C ATOM 48 OG SER A 4 9.190 11.114 0.036 1.00 0.00 O ATOM 0 H SER A 4 9.925 8.066 -1.325 1.00 0.00 H new ATOM 0 HA SER A 4 7.459 9.112 -0.060 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.344 10.580 -1.944 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.764 11.150 -1.445 1.00 0.00 H new ATOM 0 HG SER A 4 8.636 11.861 0.344 1.00 0.00 H new ATOM 54 N GLY A 5 6.488 7.629 -1.813 1.00 0.00 N ATOM 55 CA GLY A 5 5.405 7.221 -2.688 1.00 0.00 C ATOM 56 C GLY A 5 4.175 7.995 -2.199 1.00 0.00 C ATOM 57 O GLY A 5 3.835 7.823 -1.037 1.00 0.00 O ATOM 0 H GLY A 5 6.441 7.166 -0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.630 7.457 -3.728 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.240 6.145 -2.634 1.00 0.00 H new ATOM 61 N PRO A 6 3.536 8.867 -3.005 1.00 0.00 N ATOM 62 CA PRO A 6 2.474 9.797 -2.605 1.00 0.00 C ATOM 63 C PRO A 6 1.279 9.248 -1.810 1.00 0.00 C ATOM 64 O PRO A 6 0.529 10.040 -1.239 1.00 0.00 O ATOM 65 CB PRO A 6 2.017 10.482 -3.896 1.00 0.00 C ATOM 66 CG PRO A 6 3.299 10.510 -4.722 1.00 0.00 C ATOM 67 CD PRO A 6 3.982 9.193 -4.342 1.00 0.00 C ATOM 0 HA PRO A 6 2.909 10.469 -1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.225 9.923 -4.394 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.631 11.484 -3.710 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.090 10.563 -5.790 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.919 11.372 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.716 8.402 -5.043 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.067 9.296 -4.374 1.00 0.00 H new ATOM 75 N CYS A 7 1.127 7.918 -1.716 1.00 0.00 N ATOM 76 CA CYS A 7 0.382 7.263 -0.645 1.00 0.00 C ATOM 77 C CYS A 7 0.848 7.804 0.710 1.00 0.00 C ATOM 78 O CYS A 7 0.095 8.494 1.393 1.00 0.00 O ATOM 79 CB CYS A 7 0.531 5.740 -0.790 1.00 0.00 C ATOM 80 SG CYS A 7 2.194 5.006 -0.830 1.00 0.00 S ATOM 0 H CYS A 7 1.525 7.266 -2.392 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.683 7.484 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.011 5.278 0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.022 5.447 -1.708 1.00 0.00 H new ATOM 85 N CYS A 8 2.125 7.587 1.032 1.00 0.00 N ATOM 86 CA CYS A 8 2.829 8.292 2.080 1.00 0.00 C ATOM 87 C CYS A 8 2.862 9.765 1.657 1.00 0.00 C ATOM 88 O CYS A 8 3.560 10.106 0.702 1.00 0.00 O ATOM 89 CB CYS A 8 4.253 7.770 2.225 1.00 0.00 C ATOM 90 SG CYS A 8 4.417 6.031 2.680 1.00 0.00 S ATOM 0 H CYS A 8 2.704 6.897 0.553 1.00 0.00 H new ATOM 0 HA CYS A 8 2.332 8.153 3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.775 7.929 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.764 8.371 2.977 1.00 0.00 H new ATOM 95 N ARG A 9 2.046 10.584 2.327 1.00 0.00 N ATOM 96 CA ARG A 9 1.512 11.888 1.900 1.00 0.00 C ATOM 97 C ARG A 9 2.330 12.547 0.798 1.00 0.00 C ATOM 98 O ARG A 9 1.951 12.566 -0.372 1.00 0.00 O ATOM 99 CB ARG A 9 1.359 12.819 3.113 1.00 0.00 C ATOM 100 CG ARG A 9 -0.015 12.689 3.769 1.00 0.00 C ATOM 101 CD ARG A 9 -0.421 11.243 4.101 1.00 0.00 C ATOM 102 NE ARG A 9 -1.765 11.144 4.694 1.00 0.00 N ATOM 103 CZ ARG A 9 -2.930 11.374 4.056 1.00 0.00 C ATOM 104 NH1 ARG A 9 -2.964 11.726 2.761 1.00 0.00 N ATOM 105 NH2 ARG A 9 -4.085 11.249 4.723 1.00 0.00 N ATOM 0 H ARG A 9 1.713 10.335 3.258 1.00 0.00 H new ATOM 0 HA ARG A 9 0.531 11.700 1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.133 12.589 3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.514 13.851 2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.024 13.277 4.687 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.764 13.122 3.106 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.386 10.644 3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.307 10.817 4.791 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.820 10.877 5.677 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.095 11.825 2.236 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.859 11.894 2.302 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.079 10.981 5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.970 11.422 4.247 1.00 0.00 H new ATOM 119 N ASN A 10 3.494 13.026 1.225 1.00 0.00 N ATOM 120 CA ASN A 10 4.620 13.375 0.366 1.00 0.00 C ATOM 121 C ASN A 10 5.950 12.879 0.961 1.00 0.00 C ATOM 122 O ASN A 10 7.000 13.459 0.688 1.00 0.00 O ATOM 123 CB ASN A 10 4.597 14.895 0.141 1.00 0.00 C ATOM 124 CG ASN A 10 5.341 15.324 -1.130 1.00 0.00 C ATOM 125 OD1 ASN A 10 5.050 14.831 -2.217 1.00 0.00 O ATOM 126 ND2 ASN A 10 6.297 16.249 -1.000 1.00 0.00 N ATOM 0 H ASN A 10 3.686 13.188 2.214 1.00 0.00 H new ATOM 0 HA ASN A 10 4.530 12.877 -0.599 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.562 15.232 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.044 15.391 1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.813 16.568 -1.820 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.511 16.636 -0.081 1.00 0.00 H new ATOM 133 N CYS A 11 5.879 11.822 1.786 1.00 0.00 N ATOM 134 CA CYS A 11 6.880 11.361 2.752 1.00 0.00 C ATOM 135 C CYS A 11 6.159 10.627 3.892 1.00 0.00 C ATOM 136 O CYS A 11 6.660 9.607 4.370 1.00 0.00 O ATOM 137 CB CYS A 11 7.724 12.512 3.345 1.00 0.00 C ATOM 138 SG CYS A 11 8.764 12.053 4.763 1.00 0.00 S ATOM 0 H CYS A 11 5.054 11.223 1.793 1.00 0.00 H new ATOM 0 HA CYS A 11 7.568 10.702 2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.364 12.914 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.052 13.314 3.651 1.00 0.00 H new ATOM 0 HG CYS A 11 8.428 10.869 5.182 1.00 0.00 H new ATOM 143 N LYS A 12 5.033 11.180 4.380 1.00 0.00 N ATOM 144 CA LYS A 12 4.508 10.848 5.700 1.00 0.00 C ATOM 145 C LYS A 12 3.635 9.605 5.579 1.00 0.00 C ATOM 146 O LYS A 12 2.521 9.675 5.066 1.00 0.00 O ATOM 147 CB LYS A 12 3.757 12.028 6.348 1.00 0.00 C ATOM 148 CG LYS A 12 4.572 13.329 6.425 1.00 0.00 C ATOM 149 CD LYS A 12 5.858 13.171 7.254 1.00 0.00 C ATOM 150 CE LYS A 12 6.575 14.516 7.422 1.00 0.00 C ATOM 151 NZ LYS A 12 7.825 14.368 8.188 1.00 0.00 N ATOM 0 H LYS A 12 4.473 11.862 3.869 1.00 0.00 H new ATOM 0 HA LYS A 12 5.341 10.637 6.371 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.844 12.217 5.783 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.454 11.742 7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.831 13.652 5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.956 14.114 6.863 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.615 12.760 8.234 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.524 12.459 6.766 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.795 14.937 6.441 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.916 15.220 7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.285 15.296 8.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.611 13.989 9.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.463 13.715 7.689 1.00 0.00 H new ATOM 165 N PHE A 13 4.178 8.477 6.058 1.00 0.00 N ATOM 166 CA PHE A 13 3.564 7.154 6.099 1.00 0.00 C ATOM 167 C PHE A 13 2.096 7.267 6.532 1.00 0.00 C ATOM 168 O PHE A 13 1.823 7.588 7.689 1.00 0.00 O ATOM 169 CB PHE A 13 4.369 6.224 7.020 1.00 0.00 C ATOM 170 CG PHE A 13 5.848 6.096 6.680 1.00 0.00 C ATOM 171 CD1 PHE A 13 6.774 7.027 7.209 1.00 0.00 C ATOM 172 CD2 PHE A 13 6.300 5.082 5.808 1.00 0.00 C ATOM 173 CE1 PHE A 13 8.135 6.962 6.846 1.00 0.00 C ATOM 174 CE2 PHE A 13 7.660 5.026 5.442 1.00 0.00 C ATOM 175 CZ PHE A 13 8.577 5.956 5.965 1.00 0.00 C ATOM 0 H PHE A 13 5.119 8.470 6.451 1.00 0.00 H new ATOM 0 HA PHE A 13 3.578 6.715 5.101 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.278 6.586 8.044 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.919 5.232 6.991 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.436 7.791 7.894 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.605 4.351 5.422 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.836 7.681 7.242 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.000 4.265 4.756 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.620 5.898 5.691 1.00 0.00 H new ATOM 185 N LEU A 14 1.166 7.076 5.581 1.00 0.00 N ATOM 186 CA LEU A 14 -0.249 7.395 5.730 1.00 0.00 C ATOM 187 C LEU A 14 -0.960 6.436 6.699 1.00 0.00 C ATOM 188 O LEU A 14 -0.340 5.809 7.560 1.00 0.00 O ATOM 189 CB LEU A 14 -0.909 7.519 4.330 1.00 0.00 C ATOM 190 CG LEU A 14 -0.842 6.314 3.375 1.00 0.00 C ATOM 191 CD1 LEU A 14 -0.925 4.940 4.042 1.00 0.00 C ATOM 192 CD2 LEU A 14 -1.979 6.409 2.339 1.00 0.00 C ATOM 0 H LEU A 14 1.392 6.685 4.666 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.355 8.369 6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.960 7.764 4.480 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.453 8.369 3.823 1.00 0.00 H new ATOM 0 HG LEU A 14 0.147 6.377 2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.869 4.162 3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.097 4.824 4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.869 4.853 4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.929 5.554 1.664 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.940 6.410 2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.873 7.330 1.766 1.00 0.00 H new ATOM 204 N LYS A 15 -2.280 6.348 6.546 1.00 0.00 N ATOM 205 CA LYS A 15 -3.184 5.521 7.334 1.00 0.00 C ATOM 206 C LYS A 15 -2.946 4.036 7.002 1.00 0.00 C ATOM 207 O LYS A 15 -3.684 3.459 6.204 1.00 0.00 O ATOM 208 CB LYS A 15 -4.639 5.972 7.080 1.00 0.00 C ATOM 209 CG LYS A 15 -5.046 7.257 7.830 1.00 0.00 C ATOM 210 CD LYS A 15 -4.113 8.462 7.613 1.00 0.00 C ATOM 211 CE LYS A 15 -4.690 9.730 8.256 1.00 0.00 C ATOM 212 NZ LYS A 15 -3.726 10.845 8.226 1.00 0.00 N ATOM 0 H LYS A 15 -2.771 6.882 5.829 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.991 5.642 8.400 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.776 6.131 6.010 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.313 5.166 7.372 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.053 7.536 7.520 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.090 7.038 8.897 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.133 8.248 8.039 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.968 8.626 6.545 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.600 10.022 7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.970 9.519 9.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.610 11.230 9.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.808 10.501 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.078 11.592 7.594 1.00 0.00 H new ATOM 226 N GLU A 16 -1.903 3.445 7.619 1.00 0.00 N ATOM 227 CA GLU A 16 -1.430 2.063 7.526 1.00 0.00 C ATOM 228 C GLU A 16 -2.514 1.077 7.078 1.00 0.00 C ATOM 229 O GLU A 16 -3.479 0.844 7.806 1.00 0.00 O ATOM 230 CB GLU A 16 -0.817 1.663 8.885 1.00 0.00 C ATOM 231 CG GLU A 16 -0.441 0.172 8.980 1.00 0.00 C ATOM 232 CD GLU A 16 0.484 -0.143 10.161 1.00 0.00 C ATOM 233 OE1 GLU A 16 0.360 0.546 11.199 1.00 0.00 O ATOM 234 OE2 GLU A 16 1.298 -1.081 10.013 1.00 0.00 O ATOM 0 H GLU A 16 -1.317 3.984 8.257 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.671 2.013 6.745 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.074 2.265 9.063 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.526 1.901 9.678 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.351 -0.421 9.072 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.046 -0.133 8.054 1.00 0.00 H new ATOM 241 N GLY A 17 -2.353 0.526 5.865 1.00 0.00 N ATOM 242 CA GLY A 17 -3.349 -0.300 5.207 1.00 0.00 C ATOM 243 C GLY A 17 -4.183 0.545 4.240 1.00 0.00 C ATOM 244 O GLY A 17 -5.411 0.459 4.269 1.00 0.00 O ATOM 0 H GLY A 17 -1.505 0.651 5.312 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.860 -1.109 4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.998 -0.761 5.951 1.00 0.00 H new ATOM 248 N THR A 18 -3.522 1.336 3.372 1.00 0.00 N ATOM 249 CA THR A 18 -4.149 2.064 2.270 1.00 0.00 C ATOM 250 C THR A 18 -3.464 1.724 0.943 1.00 0.00 C ATOM 251 O THR A 18 -2.284 2.019 0.764 1.00 0.00 O ATOM 252 CB THR A 18 -4.098 3.575 2.503 1.00 0.00 C ATOM 253 OG1 THR A 18 -4.864 3.934 3.636 1.00 0.00 O ATOM 254 CG2 THR A 18 -4.616 4.328 1.269 1.00 0.00 C ATOM 0 H THR A 18 -2.514 1.485 3.426 1.00 0.00 H new ATOM 0 HA THR A 18 -5.194 1.756 2.224 1.00 0.00 H new ATOM 0 HB THR A 18 -3.059 3.852 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.361 3.725 4.451 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.572 5.401 1.453 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.997 4.082 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.647 4.036 1.071 1.00 0.00 H new ATOM 262 N ILE A 19 -4.249 1.183 0.002 1.00 0.00 N ATOM 263 CA ILE A 19 -3.842 0.750 -1.332 1.00 0.00 C ATOM 264 C ILE A 19 -3.207 1.905 -2.121 1.00 0.00 C ATOM 265 O ILE A 19 -3.812 2.960 -2.310 1.00 0.00 O ATOM 266 CB ILE A 19 -5.035 0.145 -2.098 1.00 0.00 C ATOM 267 CG1 ILE A 19 -5.683 -1.021 -1.336 1.00 0.00 C ATOM 268 CG2 ILE A 19 -4.682 -0.250 -3.543 1.00 0.00 C ATOM 269 CD1 ILE A 19 -6.940 -1.585 -2.012 1.00 0.00 C ATOM 0 H ILE A 19 -5.244 1.029 0.166 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.085 -0.026 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.777 0.940 -2.167 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.951 -1.822 -1.226 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.942 -0.686 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.562 -0.670 -4.031 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.350 0.632 -4.090 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.884 -0.993 -3.533 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.338 -2.404 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.691 -0.799 -2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.685 -1.952 -3.006 1.00 0.00 H new ATOM 281 N CYS A 20 -2.000 1.638 -2.626 1.00 0.00 N ATOM 282 CA CYS A 20 -1.316 2.369 -3.687 1.00 0.00 C ATOM 283 C CYS A 20 -1.881 1.918 -5.041 1.00 0.00 C ATOM 284 O CYS A 20 -2.504 2.715 -5.744 1.00 0.00 O ATOM 285 CB CYS A 20 0.212 2.184 -3.565 1.00 0.00 C ATOM 286 SG CYS A 20 1.194 2.337 -5.086 1.00 0.00 S ATOM 0 H CYS A 20 -1.443 0.856 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.495 3.441 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.584 2.916 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.400 1.198 -3.140 1.00 0.00 H new ATOM 291 N LYS A 21 -1.656 0.644 -5.393 1.00 0.00 N ATOM 292 CA LYS A 21 -2.084 0.033 -6.651 1.00 0.00 C ATOM 293 C LYS A 21 -3.167 -1.013 -6.384 1.00 0.00 C ATOM 294 O LYS A 21 -2.936 -1.997 -5.680 1.00 0.00 O ATOM 295 CB LYS A 21 -0.892 -0.580 -7.392 1.00 0.00 C ATOM 296 CG LYS A 21 -1.271 -0.941 -8.835 1.00 0.00 C ATOM 297 CD LYS A 21 -0.209 -1.778 -9.557 1.00 0.00 C ATOM 298 CE LYS A 21 1.179 -1.122 -9.649 1.00 0.00 C ATOM 299 NZ LYS A 21 1.995 -1.355 -8.444 1.00 0.00 N ATOM 0 H LYS A 21 -1.155 -0.007 -4.788 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.506 0.808 -7.291 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.060 0.124 -7.396 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.552 -1.473 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.212 -1.491 -8.828 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.442 -0.023 -9.397 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.110 -2.734 -9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.561 -1.993 -10.566 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.705 -1.512 -10.521 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.061 -0.049 -9.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.986 -1.506 -8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.932 -0.528 -7.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.643 -2.196 -7.944 1.00 0.00 H new ATOM 419 N ASP A 29 -4.443 -5.375 -4.588 1.00 0.00 N ATOM 420 CA ASP A 29 -4.333 -4.426 -3.488 1.00 0.00 C ATOM 421 C ASP A 29 -2.883 -4.413 -2.986 1.00 0.00 C ATOM 422 O ASP A 29 -2.235 -5.459 -2.978 1.00 0.00 O ATOM 423 CB ASP A 29 -5.339 -4.699 -2.362 1.00 0.00 C ATOM 424 CG ASP A 29 -6.790 -4.922 -2.816 1.00 0.00 C ATOM 425 OD1 ASP A 29 -7.130 -4.476 -3.930 1.00 0.00 O ATOM 426 OD2 ASP A 29 -7.539 -5.548 -2.032 1.00 0.00 O ATOM 0 HA ASP A 29 -4.591 -3.434 -3.858 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.010 -5.579 -1.809 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.318 -3.859 -1.667 1.00 0.00 H new ATOM 431 N ASP A 30 -2.351 -3.238 -2.609 1.00 0.00 N ATOM 432 CA ASP A 30 -0.917 -3.052 -2.360 1.00 0.00 C ATOM 433 C ASP A 30 -0.716 -1.825 -1.472 1.00 0.00 C ATOM 434 O ASP A 30 -0.525 -0.714 -1.957 1.00 0.00 O ATOM 435 CB ASP A 30 -0.149 -2.873 -3.679 1.00 0.00 C ATOM 436 CG ASP A 30 -0.067 -4.142 -4.531 1.00 0.00 C ATOM 437 OD1 ASP A 30 0.775 -5.001 -4.187 1.00 0.00 O ATOM 438 OD2 ASP A 30 -0.846 -4.235 -5.507 1.00 0.00 O ATOM 0 H ASP A 30 -2.905 -2.393 -2.469 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.530 -3.940 -1.860 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.628 -2.087 -4.262 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.862 -2.532 -3.455 1.00 0.00 H new ATOM 443 N TYR A 31 -0.775 -2.037 -0.160 1.00 0.00 N ATOM 444 CA TYR A 31 -1.020 -1.002 0.843 1.00 0.00 C ATOM 445 C TYR A 31 0.287 -0.383 1.353 1.00 0.00 C ATOM 446 O TYR A 31 1.190 -1.110 1.766 1.00 0.00 O ATOM 447 CB TYR A 31 -1.820 -1.590 2.017 1.00 0.00 C ATOM 448 CG TYR A 31 -3.038 -2.424 1.638 1.00 0.00 C ATOM 449 CD1 TYR A 31 -2.883 -3.769 1.227 1.00 0.00 C ATOM 450 CD2 TYR A 31 -4.332 -1.863 1.696 1.00 0.00 C ATOM 451 CE1 TYR A 31 -4.005 -4.522 0.825 1.00 0.00 C ATOM 452 CE2 TYR A 31 -5.460 -2.642 1.374 1.00 0.00 C ATOM 453 CZ TYR A 31 -5.291 -3.946 0.871 1.00 0.00 C ATOM 454 OH TYR A 31 -6.386 -4.704 0.573 1.00 0.00 O ATOM 0 H TYR A 31 -0.650 -2.963 0.248 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.597 -0.208 0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.151 -2.209 2.614 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.149 -0.770 2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.902 -4.220 1.221 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.458 -0.831 1.989 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.880 -5.538 0.482 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.453 -2.240 1.513 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.195 -4.156 0.653 1.00 0.00 H new ATOM 464 N CYS A 32 0.355 0.960 1.386 1.00 0.00 N ATOM 465 CA CYS A 32 1.387 1.722 2.089 1.00 0.00 C ATOM 466 C CYS A 32 1.034 1.642 3.572 1.00 0.00 C ATOM 467 O CYS A 32 -0.072 1.996 3.985 1.00 0.00 O ATOM 468 CB CYS A 32 1.556 3.148 1.526 1.00 0.00 C ATOM 469 SG CYS A 32 1.867 3.088 -0.267 1.00 0.00 S ATOM 0 H CYS A 32 -0.325 1.554 0.911 1.00 0.00 H new ATOM 0 HA CYS A 32 2.381 1.300 1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.659 3.734 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.383 3.649 2.029 1.00 0.00 H new ATOM 474 N ASN A 33 1.934 1.012 4.329 1.00 0.00 N ATOM 475 CA ASN A 33 1.578 0.263 5.534 1.00 0.00 C ATOM 476 C ASN A 33 2.263 0.794 6.795 1.00 0.00 C ATOM 477 O ASN A 33 2.687 0.004 7.637 1.00 0.00 O ATOM 478 CB ASN A 33 1.782 -1.237 5.291 1.00 0.00 C ATOM 479 CG ASN A 33 3.176 -1.580 4.783 1.00 0.00 C ATOM 480 OD1 ASN A 33 4.164 -0.920 5.097 1.00 0.00 O ATOM 481 ND2 ASN A 33 3.226 -2.621 3.961 1.00 0.00 N ATOM 0 H ASN A 33 2.933 1.007 4.123 1.00 0.00 H new ATOM 0 HA ASN A 33 0.518 0.416 5.737 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.598 -1.777 6.220 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.044 -1.585 4.569 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.117 -2.909 3.556 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.374 -3.133 3.735 1.00 0.00 H new ATOM 488 N GLY A 34 2.362 2.125 6.943 1.00 0.00 N ATOM 489 CA GLY A 34 2.950 2.763 8.119 1.00 0.00 C ATOM 490 C GLY A 34 4.491 2.716 8.134 1.00 0.00 C ATOM 491 O GLY A 34 5.119 3.614 8.693 1.00 0.00 O ATOM 0 H GLY A 34 2.032 2.788 6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.625 3.803 8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.570 2.275 9.016 1.00 0.00 H new ATOM 495 N LYS A 35 5.093 1.661 7.559 1.00 0.00 N ATOM 496 CA LYS A 35 6.515 1.328 7.618 1.00 0.00 C ATOM 497 C LYS A 35 7.235 1.659 6.307 1.00 0.00 C ATOM 498 O LYS A 35 8.384 2.099 6.343 1.00 0.00 O ATOM 499 CB LYS A 35 6.683 -0.167 7.956 1.00 0.00 C ATOM 500 CG LYS A 35 5.841 -0.645 9.151 1.00 0.00 C ATOM 501 CD LYS A 35 6.130 0.140 10.438 1.00 0.00 C ATOM 502 CE LYS A 35 5.141 -0.216 11.557 1.00 0.00 C ATOM 503 NZ LYS A 35 3.792 0.321 11.293 1.00 0.00 N ATOM 0 H LYS A 35 4.564 0.983 7.011 1.00 0.00 H new ATOM 0 HA LYS A 35 6.970 1.935 8.400 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.416 -0.758 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.734 -0.364 8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.783 -0.552 8.904 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.035 -1.703 9.326 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.147 -0.069 10.771 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.076 1.209 10.232 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.086 -1.300 11.661 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.509 0.177 12.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.355 0.618 12.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.863 1.139 10.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.206 -0.415 10.850 1.00 0.00 H new ATOM 517 N THR A 36 6.577 1.421 5.160 1.00 0.00 N ATOM 518 CA THR A 36 7.150 1.615 3.826 1.00 0.00 C ATOM 519 C THR A 36 6.131 2.167 2.816 1.00 0.00 C ATOM 520 O THR A 36 4.916 2.055 2.990 1.00 0.00 O ATOM 521 CB THR A 36 7.907 0.356 3.351 1.00 0.00 C ATOM 522 OG1 THR A 36 8.320 0.472 2.002 1.00 0.00 O ATOM 523 CG2 THR A 36 7.128 -0.953 3.536 1.00 0.00 C ATOM 0 H THR A 36 5.615 1.082 5.138 1.00 0.00 H new ATOM 0 HA THR A 36 7.902 2.401 3.898 1.00 0.00 H new ATOM 0 HB THR A 36 8.781 0.301 4.000 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.797 -0.341 1.735 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.730 -1.788 3.178 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.902 -1.096 4.593 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.198 -0.906 2.969 1.00 0.00 H new ATOM 531 N CYS A 37 6.690 2.805 1.776 1.00 0.00 N ATOM 532 CA CYS A 37 6.026 3.563 0.711 1.00 0.00 C ATOM 533 C CYS A 37 6.342 3.024 -0.692 1.00 0.00 C ATOM 534 O CYS A 37 6.013 3.678 -1.681 1.00 0.00 O ATOM 535 CB CYS A 37 6.494 5.029 0.798 1.00 0.00 C ATOM 536 SG CYS A 37 6.406 5.759 2.447 1.00 0.00 S ATOM 0 H CYS A 37 7.702 2.802 1.651 1.00 0.00 H new ATOM 0 HA CYS A 37 4.950 3.470 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.524 5.088 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.889 5.629 0.118 1.00 0.00 H new ATOM 541 N ASP A 38 6.980 1.848 -0.789 1.00 0.00 N ATOM 542 CA ASP A 38 7.444 1.244 -2.038 1.00 0.00 C ATOM 543 C ASP A 38 6.300 0.449 -2.691 1.00 0.00 C ATOM 544 O ASP A 38 6.478 -0.715 -3.054 1.00 0.00 O ATOM 545 CB ASP A 38 8.688 0.384 -1.726 1.00 0.00 C ATOM 546 CG ASP A 38 9.382 -0.171 -2.976 1.00 0.00 C ATOM 547 OD1 ASP A 38 9.557 0.613 -3.936 1.00 0.00 O ATOM 548 OD2 ASP A 38 9.729 -1.372 -2.953 1.00 0.00 O ATOM 0 H ASP A 38 7.192 1.276 0.029 1.00 0.00 H new ATOM 0 HA ASP A 38 7.737 2.003 -2.763 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.401 0.984 -1.161 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.393 -0.447 -1.086 1.00 0.00 H new ATOM 553 N CYS A 39 5.119 1.084 -2.807 1.00 0.00 N ATOM 554 CA CYS A 39 3.827 0.502 -3.164 1.00 0.00 C ATOM 555 C CYS A 39 3.703 -0.932 -2.609 1.00 0.00 C ATOM 556 O CYS A 39 3.607 -1.880 -3.389 1.00 0.00 O ATOM 557 CB CYS A 39 3.672 0.613 -4.691 1.00 0.00 C ATOM 558 SG CYS A 39 1.998 0.475 -5.372 1.00 0.00 S ATOM 0 H CYS A 39 5.045 2.088 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 39 2.999 1.043 -2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.084 1.573 -5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.287 -0.162 -5.149 1.00 0.00 H new ATOM 563 N PRO A 40 3.811 -1.109 -1.273 1.00 0.00 N ATOM 564 CA PRO A 40 4.257 -2.358 -0.655 1.00 0.00 C ATOM 565 C PRO A 40 3.374 -3.570 -0.960 1.00 0.00 C ATOM 566 O PRO A 40 2.175 -3.428 -1.204 1.00 0.00 O ATOM 567 CB PRO A 40 4.310 -2.099 0.854 1.00 0.00 C ATOM 568 CG PRO A 40 4.496 -0.588 0.945 1.00 0.00 C ATOM 569 CD PRO A 40 3.713 -0.068 -0.258 1.00 0.00 C ATOM 0 HA PRO A 40 5.229 -2.623 -1.072 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.395 -2.422 1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.134 -2.635 1.325 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.106 -0.190 1.882 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.548 -0.308 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.673 0.125 0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.130 0.872 -0.620 1.00 0.00 H new ATOM 577 N ARG A 41 3.981 -4.766 -0.920 1.00 0.00 N ATOM 578 CA ARG A 41 3.336 -6.029 -1.220 1.00 0.00 C ATOM 579 C ARG A 41 2.200 -6.356 -0.235 1.00 0.00 C ATOM 580 O ARG A 41 2.076 -5.752 0.832 1.00 0.00 O ATOM 581 CB ARG A 41 4.407 -7.135 -1.334 1.00 0.00 C ATOM 582 CG ARG A 41 4.621 -7.989 -0.073 1.00 0.00 C ATOM 583 CD ARG A 41 5.669 -9.085 -0.318 1.00 0.00 C ATOM 584 NE ARG A 41 5.697 -10.074 0.773 1.00 0.00 N ATOM 585 CZ ARG A 41 4.802 -11.062 0.965 1.00 0.00 C ATOM 586 NH1 ARG A 41 3.742 -11.221 0.155 1.00 0.00 N ATOM 587 NH2 ARG A 41 4.968 -11.908 1.993 1.00 0.00 N ATOM 0 H ARG A 41 4.964 -4.871 -0.669 1.00 0.00 H new ATOM 0 HA ARG A 41 2.836 -5.957 -2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.134 -7.796 -2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.356 -6.670 -1.601 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.942 -7.352 0.751 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.677 -8.445 0.226 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.453 -9.590 -1.260 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.654 -8.629 -0.420 1.00 0.00 H new ATOM 0 HE ARG A 41 6.463 -10.004 1.443 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.599 -10.584 -0.629 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.080 -11.978 0.324 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.766 -11.799 2.619 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.297 -12.660 2.148 1.00 0.00 H new