USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 16 LYS NZ :NH3+ -131:sc= 1.25 (180deg=0.986) USER MOD Set 1.2: A 18 TYR OH : rot 30:sc= -0.43 USER MOD Set 2.1: A 15 TYR OH : rot 180:sc= 0.75 USER MOD Set 2.2: A 48 LYS NZ :NH3+ -160:sc= 2.27 (180deg=0.412) USER MOD Set 3.1: A 8 ASN : amide:sc= -0.109 K(o=-0.22,f=-0.98) USER MOD Set 3.2: A 11 SER OG : rot 180:sc= -0.114 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0109 USER MOD Single : A 9 THR OG1 : rot -68:sc= 0.606 USER MOD Single : A 21 GLN : amide:sc= -0.0819 K(o=-0.082,f=-2.3!) USER MOD Single : A 28 SER OG : rot 24:sc= 0.774 USER MOD Single : A 38 SER OG : rot -154:sc= -1.43! USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0135 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0.707 K(o=0.71,f=-5.4!) USER MOD Single : A 65 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 14.343 6.755 2.687 1.00 0.00 N ATOM 15 CA ALA A 2 13.689 6.836 1.390 1.00 0.00 C ATOM 16 C ALA A 2 13.748 5.494 0.675 1.00 0.00 C ATOM 17 O ALA A 2 14.719 4.751 0.809 1.00 0.00 O ATOM 18 CB ALA A 2 14.329 7.920 0.538 1.00 0.00 C ATOM 0 HA ALA A 2 12.642 7.094 1.550 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.827 7.967 -0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 2 14.235 8.882 1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 2 15.384 7.690 0.389 1.00 0.00 H new ATOM 24 N THR A 3 12.696 5.178 -0.062 1.00 0.00 N ATOM 25 CA THR A 3 12.631 3.935 -0.816 1.00 0.00 C ATOM 26 C THR A 3 11.855 4.144 -2.111 1.00 0.00 C ATOM 27 O THR A 3 10.737 4.657 -2.086 1.00 0.00 O ATOM 28 CB THR A 3 11.947 2.824 0.006 1.00 0.00 C ATOM 29 OG1 THR A 3 11.482 3.356 1.256 1.00 0.00 O ATOM 30 CG2 THR A 3 12.905 1.671 0.264 1.00 0.00 C ATOM 0 H THR A 3 11.870 5.769 -0.155 1.00 0.00 H new ATOM 0 HA THR A 3 13.653 3.630 -1.043 1.00 0.00 H new ATOM 0 HB THR A 3 11.100 2.448 -0.567 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.047 2.646 1.772 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.399 0.900 0.845 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.233 1.251 -0.687 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.770 2.034 0.818 1.00 0.00 H new ATOM 38 N THR A 4 12.441 3.756 -3.236 1.00 0.00 N ATOM 39 CA THR A 4 11.768 3.894 -4.518 1.00 0.00 C ATOM 40 C THR A 4 10.727 2.793 -4.687 1.00 0.00 C ATOM 41 O THR A 4 11.036 1.602 -4.591 1.00 0.00 O ATOM 42 CB THR A 4 12.766 3.849 -5.690 1.00 0.00 C ATOM 43 OG1 THR A 4 14.064 4.277 -5.249 1.00 0.00 O ATOM 44 CG2 THR A 4 12.292 4.737 -6.831 1.00 0.00 C ATOM 0 H THR A 4 13.374 3.346 -3.286 1.00 0.00 H new ATOM 0 HA THR A 4 11.276 4.867 -4.529 1.00 0.00 H new ATOM 0 HB THR A 4 12.829 2.822 -6.049 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.692 4.243 -6.000 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.010 4.692 -7.650 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.320 4.391 -7.182 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.206 5.765 -6.480 1.00 0.00 H new ATOM 52 N ILE A 5 9.491 3.206 -4.923 1.00 0.00 N ATOM 53 CA ILE A 5 8.362 2.292 -4.940 1.00 0.00 C ATOM 54 C ILE A 5 8.106 1.704 -6.323 1.00 0.00 C ATOM 55 O ILE A 5 7.998 2.429 -7.315 1.00 0.00 O ATOM 56 CB ILE A 5 7.077 2.993 -4.457 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.260 3.518 -3.034 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.890 2.047 -4.529 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.576 4.843 -2.793 1.00 0.00 C ATOM 0 H ILE A 5 9.244 4.178 -5.107 1.00 0.00 H new ATOM 0 HA ILE A 5 8.623 1.479 -4.262 1.00 0.00 H new ATOM 0 HB ILE A 5 6.878 3.839 -5.115 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.870 2.783 -2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.325 3.624 -2.827 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.993 2.561 -4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.747 1.720 -5.559 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.077 1.180 -3.896 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.746 5.158 -1.763 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.982 5.591 -3.473 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.505 4.737 -2.968 1.00 0.00 H new ATOM 71 N GLY A 6 8.030 0.382 -6.364 1.00 0.00 N ATOM 72 CA GLY A 6 7.546 -0.313 -7.535 1.00 0.00 C ATOM 73 C GLY A 6 6.231 -1.005 -7.228 1.00 0.00 C ATOM 74 O GLY A 6 6.088 -1.592 -6.157 1.00 0.00 O ATOM 0 H GLY A 6 8.300 -0.228 -5.593 1.00 0.00 H new ATOM 0 HA2 GLY A 6 7.411 0.392 -8.355 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.283 -1.046 -7.862 1.00 0.00 H new ATOM 78 N PRO A 7 5.248 -0.941 -8.140 1.00 0.00 N ATOM 79 CA PRO A 7 3.896 -1.495 -7.918 1.00 0.00 C ATOM 80 C PRO A 7 3.870 -3.008 -7.690 1.00 0.00 C ATOM 81 O PRO A 7 2.820 -3.575 -7.389 1.00 0.00 O ATOM 82 CB PRO A 7 3.153 -1.154 -9.214 1.00 0.00 C ATOM 83 CG PRO A 7 4.230 -0.928 -10.220 1.00 0.00 C ATOM 84 CD PRO A 7 5.357 -0.303 -9.459 1.00 0.00 C ATOM 0 HA PRO A 7 3.455 -1.077 -7.013 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.492 -1.966 -9.517 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.532 -0.266 -9.093 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.540 -1.865 -10.682 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.888 -0.275 -11.023 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.321 -0.502 -9.927 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.251 0.780 -9.395 1.00 0.00 H new ATOM 92 N ASN A 8 5.017 -3.656 -7.816 1.00 0.00 N ATOM 93 CA ASN A 8 5.082 -5.100 -7.665 1.00 0.00 C ATOM 94 C ASN A 8 6.008 -5.497 -6.524 1.00 0.00 C ATOM 95 O ASN A 8 6.682 -6.521 -6.595 1.00 0.00 O ATOM 96 CB ASN A 8 5.546 -5.759 -8.967 1.00 0.00 C ATOM 97 CG ASN A 8 4.873 -7.099 -9.199 1.00 0.00 C ATOM 98 OD1 ASN A 8 3.686 -7.268 -8.921 1.00 0.00 O ATOM 99 ND2 ASN A 8 5.624 -8.067 -9.701 1.00 0.00 N ATOM 0 H ASN A 8 5.910 -3.208 -8.021 1.00 0.00 H new ATOM 0 HA ASN A 8 4.078 -5.451 -7.428 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.331 -5.096 -9.805 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.627 -5.897 -8.938 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.222 -8.989 -9.869 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.605 -7.891 -9.919 1.00 0.00 H new ATOM 106 N THR A 9 6.041 -4.685 -5.473 1.00 0.00 N ATOM 107 CA THR A 9 6.842 -4.996 -4.294 1.00 0.00 C ATOM 108 C THR A 9 6.343 -6.280 -3.639 1.00 0.00 C ATOM 109 O THR A 9 7.118 -7.068 -3.087 1.00 0.00 O ATOM 110 CB THR A 9 6.785 -3.846 -3.276 1.00 0.00 C ATOM 111 OG1 THR A 9 5.942 -2.801 -3.780 1.00 0.00 O ATOM 112 CG2 THR A 9 8.178 -3.299 -2.995 1.00 0.00 C ATOM 0 H THR A 9 5.524 -3.808 -5.413 1.00 0.00 H new ATOM 0 HA THR A 9 7.875 -5.131 -4.615 1.00 0.00 H new ATOM 0 HB THR A 9 6.375 -4.229 -2.342 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.371 -2.379 -4.553 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.111 -2.486 -2.272 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.806 -4.093 -2.591 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.616 -2.926 -3.921 1.00 0.00 H new ATOM 120 N CYS A 10 5.037 -6.483 -3.717 1.00 0.00 N ATOM 121 CA CYS A 10 4.412 -7.697 -3.236 1.00 0.00 C ATOM 122 C CYS A 10 3.403 -8.179 -4.275 1.00 0.00 C ATOM 123 O CYS A 10 2.781 -7.367 -4.958 1.00 0.00 O ATOM 124 CB CYS A 10 3.750 -7.451 -1.880 1.00 0.00 C ATOM 125 SG CYS A 10 4.929 -7.097 -0.533 1.00 0.00 S ATOM 0 H CYS A 10 4.384 -5.809 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 10 5.164 -8.473 -3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.057 -6.615 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.159 -8.327 -1.611 1.00 0.00 H new ATOM 130 N SER A 11 3.245 -9.493 -4.406 1.00 0.00 N ATOM 131 CA SER A 11 2.481 -10.060 -5.512 1.00 0.00 C ATOM 132 C SER A 11 1.842 -11.383 -5.102 1.00 0.00 C ATOM 133 O SER A 11 1.426 -12.174 -5.948 1.00 0.00 O ATOM 134 CB SER A 11 3.389 -10.273 -6.732 1.00 0.00 C ATOM 135 OG SER A 11 4.548 -9.453 -6.670 1.00 0.00 O ATOM 0 H SER A 11 3.634 -10.182 -3.763 1.00 0.00 H new ATOM 0 HA SER A 11 1.690 -9.358 -5.776 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.686 -11.320 -6.787 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.834 -10.051 -7.643 1.00 0.00 H new ATOM 0 HG SER A 11 5.105 -9.614 -7.460 1.00 0.00 H new ATOM 141 N ILE A 12 1.759 -11.615 -3.800 1.00 0.00 N ATOM 142 CA ILE A 12 1.129 -12.823 -3.290 1.00 0.00 C ATOM 143 C ILE A 12 -0.375 -12.645 -3.349 1.00 0.00 C ATOM 144 O ILE A 12 -1.059 -13.243 -4.173 1.00 0.00 O ATOM 145 CB ILE A 12 1.544 -13.115 -1.835 1.00 0.00 C ATOM 146 CG1 ILE A 12 2.971 -12.629 -1.577 1.00 0.00 C ATOM 147 CG2 ILE A 12 1.415 -14.598 -1.531 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.095 -11.745 -0.357 1.00 0.00 C ATOM 0 H ILE A 12 2.118 -10.986 -3.081 1.00 0.00 H new ATOM 0 HA ILE A 12 1.450 -13.664 -3.905 1.00 0.00 H new ATOM 0 HB ILE A 12 0.874 -12.572 -1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.625 -13.493 -1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.323 -12.081 -2.451 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.712 -14.785 -0.499 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.380 -14.910 -1.673 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.060 -15.165 -2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.133 -11.437 -0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.467 -10.863 -0.482 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.774 -12.297 0.526 1.00 0.00 H new ATOM 160 N ASP A 13 -0.869 -11.797 -2.473 1.00 0.00 N ATOM 161 CA ASP A 13 -2.252 -11.374 -2.516 1.00 0.00 C ATOM 162 C ASP A 13 -2.339 -10.082 -3.314 1.00 0.00 C ATOM 163 O ASP A 13 -1.422 -9.755 -4.070 1.00 0.00 O ATOM 164 CB ASP A 13 -2.760 -11.156 -1.092 1.00 0.00 C ATOM 165 CG ASP A 13 -4.250 -11.390 -0.933 1.00 0.00 C ATOM 166 OD1 ASP A 13 -5.043 -10.800 -1.695 1.00 0.00 O ATOM 167 OD2 ASP A 13 -4.636 -12.138 -0.016 1.00 0.00 O ATOM 0 H ASP A 13 -0.327 -11.383 -1.715 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.869 -12.136 -2.992 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.223 -11.823 -0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.527 -10.137 -0.785 1.00 0.00 H new ATOM 172 N ASP A 14 -3.407 -9.333 -3.128 1.00 0.00 N ATOM 173 CA ASP A 14 -3.515 -8.008 -3.714 1.00 0.00 C ATOM 174 C ASP A 14 -2.742 -7.015 -2.858 1.00 0.00 C ATOM 175 O ASP A 14 -3.187 -5.899 -2.606 1.00 0.00 O ATOM 176 CB ASP A 14 -4.982 -7.589 -3.828 1.00 0.00 C ATOM 177 CG ASP A 14 -5.184 -6.439 -4.795 1.00 0.00 C ATOM 178 OD1 ASP A 14 -4.681 -6.524 -5.939 1.00 0.00 O ATOM 179 OD2 ASP A 14 -5.853 -5.454 -4.423 1.00 0.00 O ATOM 0 H ASP A 14 -4.215 -9.618 -2.575 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.091 -8.024 -4.718 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.576 -8.443 -4.155 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.352 -7.301 -2.844 1.00 0.00 H new ATOM 184 N TYR A 15 -1.572 -7.447 -2.413 1.00 0.00 N ATOM 185 CA TYR A 15 -0.754 -6.677 -1.496 1.00 0.00 C ATOM 186 C TYR A 15 0.120 -5.692 -2.251 1.00 0.00 C ATOM 187 O TYR A 15 1.330 -5.868 -2.346 1.00 0.00 O ATOM 188 CB TYR A 15 0.116 -7.616 -0.653 1.00 0.00 C ATOM 189 CG TYR A 15 -0.649 -8.350 0.425 1.00 0.00 C ATOM 190 CD1 TYR A 15 -1.766 -7.782 1.017 1.00 0.00 C ATOM 191 CD2 TYR A 15 -0.261 -9.617 0.841 1.00 0.00 C ATOM 192 CE1 TYR A 15 -2.475 -8.448 1.994 1.00 0.00 C ATOM 193 CE2 TYR A 15 -0.965 -10.292 1.823 1.00 0.00 C ATOM 194 CZ TYR A 15 -2.075 -9.702 2.392 1.00 0.00 C ATOM 195 OH TYR A 15 -2.795 -10.371 3.354 1.00 0.00 O ATOM 0 H TYR A 15 -1.165 -8.343 -2.680 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.414 -6.114 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.590 -8.345 -1.310 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.915 -7.038 -0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.087 -6.799 0.707 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.603 -10.083 0.391 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.341 -7.987 2.445 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.648 -11.274 2.142 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.383 -11.244 3.523 1.00 0.00 H new ATOM 205 N LYS A 16 -0.498 -4.660 -2.788 1.00 0.00 N ATOM 206 CA LYS A 16 0.235 -3.638 -3.514 1.00 0.00 C ATOM 207 C LYS A 16 0.891 -2.674 -2.530 1.00 0.00 C ATOM 208 O LYS A 16 0.451 -2.553 -1.382 1.00 0.00 O ATOM 209 CB LYS A 16 -0.694 -2.890 -4.475 1.00 0.00 C ATOM 210 CG LYS A 16 -1.779 -2.091 -3.782 1.00 0.00 C ATOM 211 CD LYS A 16 -2.773 -1.537 -4.782 1.00 0.00 C ATOM 212 CE LYS A 16 -4.174 -2.065 -4.524 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.198 -1.282 -5.258 1.00 0.00 N ATOM 0 H LYS A 16 -1.505 -4.505 -2.737 1.00 0.00 H new ATOM 0 HA LYS A 16 1.015 -4.115 -4.107 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.098 -2.217 -5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.160 -3.609 -5.148 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.298 -2.724 -3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.329 -1.272 -3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.777 -0.448 -4.728 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.462 -1.804 -5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.230 -3.111 -4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.385 -2.030 -3.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.965 -1.017 -4.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.763 -0.422 -5.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.585 -1.857 -6.033 1.00 0.00 H new ATOM 227 N PRO A 17 1.969 -1.996 -2.957 1.00 0.00 N ATOM 228 CA PRO A 17 2.706 -1.054 -2.110 1.00 0.00 C ATOM 229 C PRO A 17 1.851 0.114 -1.647 1.00 0.00 C ATOM 230 O PRO A 17 1.224 0.812 -2.448 1.00 0.00 O ATOM 231 CB PRO A 17 3.840 -0.557 -3.013 1.00 0.00 C ATOM 232 CG PRO A 17 3.364 -0.830 -4.396 1.00 0.00 C ATOM 233 CD PRO A 17 2.562 -2.093 -4.298 1.00 0.00 C ATOM 0 HA PRO A 17 3.052 -1.532 -1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.031 0.505 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.772 -1.081 -2.804 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.757 -0.007 -4.772 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.201 -0.948 -5.084 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.799 -2.150 -5.075 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.188 -2.979 -4.401 1.00 0.00 H new ATOM 241 N TYR A 18 1.833 0.313 -0.345 1.00 0.00 N ATOM 242 CA TYR A 18 1.083 1.392 0.256 1.00 0.00 C ATOM 243 C TYR A 18 1.979 2.200 1.176 1.00 0.00 C ATOM 244 O TYR A 18 2.599 1.653 2.087 1.00 0.00 O ATOM 245 CB TYR A 18 -0.100 0.840 1.049 1.00 0.00 C ATOM 246 CG TYR A 18 -1.328 0.583 0.209 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.059 1.632 -0.332 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.755 -0.711 -0.042 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.185 1.397 -1.098 1.00 0.00 C ATOM 250 CE2 TYR A 18 -2.878 -0.955 -0.803 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.588 0.102 -1.332 1.00 0.00 C ATOM 252 OH TYR A 18 -4.707 -0.137 -2.096 1.00 0.00 O ATOM 0 H TYR A 18 2.338 -0.269 0.324 1.00 0.00 H new ATOM 0 HA TYR A 18 0.708 2.037 -0.539 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.200 -0.090 1.532 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.354 1.543 1.842 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.742 2.649 -0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.199 -1.542 0.365 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.745 2.224 -1.510 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.200 -1.970 -0.984 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.813 0.581 -2.754 1.00 0.00 H new ATOM 262 N CYS A 19 2.057 3.493 0.925 1.00 0.00 N ATOM 263 CA CYS A 19 2.801 4.391 1.789 1.00 0.00 C ATOM 264 C CYS A 19 1.949 4.743 2.996 1.00 0.00 C ATOM 265 O CYS A 19 1.293 5.784 3.032 1.00 0.00 O ATOM 266 CB CYS A 19 3.209 5.658 1.031 1.00 0.00 C ATOM 267 SG CYS A 19 4.766 5.493 0.097 1.00 0.00 S ATOM 0 H CYS A 19 1.613 3.947 0.127 1.00 0.00 H new ATOM 0 HA CYS A 19 3.712 3.894 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.410 5.929 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.309 6.478 1.742 1.00 0.00 H new ATOM 272 N CYS A 20 1.930 3.845 3.965 1.00 0.00 N ATOM 273 CA CYS A 20 1.132 4.021 5.159 1.00 0.00 C ATOM 274 C CYS A 20 1.795 5.007 6.103 1.00 0.00 C ATOM 275 O CYS A 20 2.941 4.821 6.509 1.00 0.00 O ATOM 276 CB CYS A 20 0.927 2.674 5.857 1.00 0.00 C ATOM 277 SG CYS A 20 0.250 1.375 4.771 1.00 0.00 S ATOM 0 H CYS A 20 2.466 2.977 3.944 1.00 0.00 H new ATOM 0 HA CYS A 20 0.160 4.421 4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.882 2.336 6.260 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.255 2.813 6.704 1.00 0.00 H new ATOM 282 N GLN A 21 1.085 6.076 6.421 1.00 0.00 N ATOM 283 CA GLN A 21 1.576 7.047 7.378 1.00 0.00 C ATOM 284 C GLN A 21 1.683 6.414 8.759 1.00 0.00 C ATOM 285 O GLN A 21 0.946 5.476 9.073 1.00 0.00 O ATOM 286 CB GLN A 21 0.659 8.269 7.425 1.00 0.00 C ATOM 287 CG GLN A 21 1.343 9.553 6.986 1.00 0.00 C ATOM 288 CD GLN A 21 2.354 10.051 8.002 1.00 0.00 C ATOM 289 OE1 GLN A 21 3.340 9.377 8.300 1.00 0.00 O ATOM 290 NE2 GLN A 21 2.114 11.232 8.544 1.00 0.00 N ATOM 0 H GLN A 21 0.168 6.292 6.030 1.00 0.00 H new ATOM 0 HA GLN A 21 2.567 7.374 7.062 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.206 8.090 6.786 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.285 8.394 8.441 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.844 9.386 6.032 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.590 10.323 6.820 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.285 11.760 8.270 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.757 11.616 9.236 1.00 0.00 H new ATOM 366 N SER A 28 -5.452 1.386 12.213 1.00 0.00 N ATOM 367 CA SER A 28 -5.481 1.581 10.777 1.00 0.00 C ATOM 368 C SER A 28 -4.449 2.630 10.371 1.00 0.00 C ATOM 369 O SER A 28 -4.321 3.668 11.021 1.00 0.00 O ATOM 370 CB SER A 28 -6.883 2.010 10.339 1.00 0.00 C ATOM 371 OG SER A 28 -7.848 1.683 11.331 1.00 0.00 O ATOM 0 HA SER A 28 -5.233 0.642 10.283 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.897 3.084 10.152 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.141 1.520 9.400 1.00 0.00 H new ATOM 0 HG SER A 28 -7.408 1.610 12.204 1.00 0.00 H new ATOM 377 N LEU A 29 -3.713 2.350 9.309 1.00 0.00 N ATOM 378 CA LEU A 29 -2.668 3.252 8.852 1.00 0.00 C ATOM 379 C LEU A 29 -3.137 4.033 7.634 1.00 0.00 C ATOM 380 O LEU A 29 -3.931 3.533 6.837 1.00 0.00 O ATOM 381 CB LEU A 29 -1.392 2.475 8.513 1.00 0.00 C ATOM 382 CG LEU A 29 -1.317 1.050 9.071 1.00 0.00 C ATOM 383 CD1 LEU A 29 -1.564 0.029 7.971 1.00 0.00 C ATOM 384 CD2 LEU A 29 0.032 0.808 9.730 1.00 0.00 C ATOM 0 H LEU A 29 -3.819 1.506 8.747 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.447 3.951 9.658 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.295 2.427 7.428 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.536 3.037 8.885 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.096 0.935 9.825 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.506 -0.976 8.388 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.554 0.188 7.543 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.809 0.143 7.193 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.069 -0.209 10.121 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.825 0.943 8.995 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.170 1.516 10.547 1.00 0.00 H new ATOM 396 N GLY A 30 -2.652 5.260 7.497 1.00 0.00 N ATOM 397 CA GLY A 30 -3.016 6.079 6.358 1.00 0.00 C ATOM 398 C GLY A 30 -2.224 5.707 5.125 1.00 0.00 C ATOM 399 O GLY A 30 -1.266 6.388 4.763 1.00 0.00 O ATOM 0 H GLY A 30 -2.012 5.703 8.156 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.081 5.966 6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.847 7.129 6.596 1.00 0.00 H new ATOM 403 N CYS A 31 -2.616 4.615 4.493 1.00 0.00 N ATOM 404 CA CYS A 31 -1.901 4.092 3.343 1.00 0.00 C ATOM 405 C CYS A 31 -2.364 4.733 2.039 1.00 0.00 C ATOM 406 O CYS A 31 -3.540 4.658 1.673 1.00 0.00 O ATOM 407 CB CYS A 31 -2.084 2.578 3.262 1.00 0.00 C ATOM 408 SG CYS A 31 -1.753 1.701 4.823 1.00 0.00 S ATOM 0 H CYS A 31 -3.435 4.068 4.761 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.847 4.335 3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.105 2.363 2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.423 2.184 2.490 1.00 0.00 H new ATOM 413 N VAL A 32 -1.437 5.377 1.347 1.00 0.00 N ATOM 414 CA VAL A 32 -1.683 5.848 -0.008 1.00 0.00 C ATOM 415 C VAL A 32 -0.910 4.966 -0.982 1.00 0.00 C ATOM 416 O VAL A 32 0.182 4.508 -0.657 1.00 0.00 O ATOM 417 CB VAL A 32 -1.266 7.324 -0.214 1.00 0.00 C ATOM 418 CG1 VAL A 32 -2.496 8.201 -0.409 1.00 0.00 C ATOM 419 CG2 VAL A 32 -0.418 7.827 0.950 1.00 0.00 C ATOM 0 H VAL A 32 -0.504 5.586 1.703 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.756 5.789 -0.188 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.655 7.381 -1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.186 9.236 -0.553 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.049 7.863 -1.286 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.135 8.133 0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.141 8.867 0.776 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.990 7.754 1.875 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.484 7.220 1.032 1.00 0.00 H new ATOM 429 N VAL A 33 -1.477 4.712 -2.157 1.00 0.00 N ATOM 430 CA VAL A 33 -0.836 3.829 -3.128 1.00 0.00 C ATOM 431 C VAL A 33 0.549 4.346 -3.509 1.00 0.00 C ATOM 432 O VAL A 33 0.728 5.534 -3.796 1.00 0.00 O ATOM 433 CB VAL A 33 -1.703 3.643 -4.399 1.00 0.00 C ATOM 434 CG1 VAL A 33 -2.133 4.986 -4.976 1.00 0.00 C ATOM 435 CG2 VAL A 33 -0.962 2.815 -5.446 1.00 0.00 C ATOM 0 H VAL A 33 -2.371 5.100 -2.459 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.728 2.856 -2.649 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.604 3.101 -4.110 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.740 4.822 -5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.717 5.530 -4.234 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.250 5.568 -5.241 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.591 2.698 -6.329 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.038 3.322 -5.723 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.728 1.833 -5.034 1.00 0.00 H new ATOM 445 N GLY A 34 1.527 3.453 -3.471 1.00 0.00 N ATOM 446 CA GLY A 34 2.876 3.815 -3.836 1.00 0.00 C ATOM 447 C GLY A 34 2.990 4.134 -5.310 1.00 0.00 C ATOM 448 O GLY A 34 2.761 3.269 -6.157 1.00 0.00 O ATOM 0 H GLY A 34 1.407 2.479 -3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.192 4.679 -3.251 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.552 2.997 -3.587 1.00 0.00 H new ATOM 452 N VAL A 35 3.344 5.372 -5.616 1.00 0.00 N ATOM 453 CA VAL A 35 3.443 5.816 -6.994 1.00 0.00 C ATOM 454 C VAL A 35 4.747 5.338 -7.613 1.00 0.00 C ATOM 455 O VAL A 35 5.820 5.486 -7.023 1.00 0.00 O ATOM 456 CB VAL A 35 3.361 7.355 -7.105 1.00 0.00 C ATOM 457 CG1 VAL A 35 3.168 7.784 -8.553 1.00 0.00 C ATOM 458 CG2 VAL A 35 2.240 7.896 -6.234 1.00 0.00 C ATOM 0 H VAL A 35 3.568 6.088 -4.925 1.00 0.00 H new ATOM 0 HA VAL A 35 2.599 5.386 -7.533 1.00 0.00 H new ATOM 0 HB VAL A 35 4.304 7.771 -6.750 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.113 8.871 -8.606 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.009 7.433 -9.151 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.244 7.355 -8.940 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.199 8.981 -6.326 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.290 7.468 -6.556 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.425 7.627 -5.194 1.00 0.00 H new ATOM 468 N ILE A 36 4.640 4.752 -8.798 1.00 0.00 N ATOM 469 CA ILE A 36 5.795 4.238 -9.521 1.00 0.00 C ATOM 470 C ILE A 36 6.823 5.341 -9.746 1.00 0.00 C ATOM 471 O ILE A 36 6.515 6.372 -10.348 1.00 0.00 O ATOM 472 CB ILE A 36 5.393 3.650 -10.892 1.00 0.00 C ATOM 473 CG1 ILE A 36 4.024 2.972 -10.812 1.00 0.00 C ATOM 474 CG2 ILE A 36 6.447 2.670 -11.387 1.00 0.00 C ATOM 475 CD1 ILE A 36 2.946 3.696 -11.589 1.00 0.00 C ATOM 0 H ILE A 36 3.753 4.620 -9.284 1.00 0.00 H new ATOM 0 HA ILE A 36 6.226 3.446 -8.908 1.00 0.00 H new ATOM 0 HB ILE A 36 5.326 4.471 -11.606 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.110 1.953 -11.188 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.723 2.902 -9.767 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.144 2.268 -12.354 1.00 0.00 H new ATOM 0 HG22 ILE A 36 7.402 3.185 -11.491 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.551 1.855 -10.671 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.002 3.160 -11.488 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.833 4.707 -11.198 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.226 3.743 -12.641 1.00 0.00 H new ATOM 487 N GLY A 37 8.027 5.132 -9.232 1.00 0.00 N ATOM 488 CA GLY A 37 9.096 6.093 -9.428 1.00 0.00 C ATOM 489 C GLY A 37 9.219 7.072 -8.277 1.00 0.00 C ATOM 490 O GLY A 37 10.138 7.893 -8.248 1.00 0.00 O ATOM 0 H GLY A 37 8.284 4.313 -8.682 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.040 5.561 -9.550 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.919 6.644 -10.352 1.00 0.00 H new ATOM 494 N SER A 38 8.298 6.990 -7.324 1.00 0.00 N ATOM 495 CA SER A 38 8.323 7.874 -6.166 1.00 0.00 C ATOM 496 C SER A 38 9.033 7.204 -4.990 1.00 0.00 C ATOM 497 O SER A 38 9.277 5.995 -5.009 1.00 0.00 O ATOM 498 CB SER A 38 6.898 8.277 -5.781 1.00 0.00 C ATOM 499 OG SER A 38 6.203 8.786 -6.909 1.00 0.00 O ATOM 0 H SER A 38 7.527 6.322 -7.330 1.00 0.00 H new ATOM 0 HA SER A 38 8.880 8.774 -6.427 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.367 7.415 -5.378 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.927 9.031 -4.994 1.00 0.00 H new ATOM 0 HG SER A 38 5.498 9.397 -6.610 1.00 0.00 H new ATOM 505 N GLN A 39 9.370 7.992 -3.978 1.00 0.00 N ATOM 506 CA GLN A 39 10.087 7.484 -2.819 1.00 0.00 C ATOM 507 C GLN A 39 9.223 7.582 -1.571 1.00 0.00 C ATOM 508 O GLN A 39 8.727 8.654 -1.234 1.00 0.00 O ATOM 509 CB GLN A 39 11.387 8.261 -2.609 1.00 0.00 C ATOM 510 CG GLN A 39 12.390 8.090 -3.735 1.00 0.00 C ATOM 511 CD GLN A 39 13.167 9.361 -4.012 1.00 0.00 C ATOM 512 OE1 GLN A 39 13.452 10.143 -3.103 1.00 0.00 O ATOM 513 NE2 GLN A 39 13.510 9.582 -5.268 1.00 0.00 N ATOM 0 H GLN A 39 9.157 8.989 -3.938 1.00 0.00 H new ATOM 0 HA GLN A 39 10.326 6.436 -3.002 1.00 0.00 H new ATOM 0 HB2 GLN A 39 11.153 9.320 -2.501 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.845 7.939 -1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 39 13.085 7.290 -3.481 1.00 0.00 H new ATOM 0 HG3 GLN A 39 11.867 7.782 -4.640 1.00 0.00 H new ATOM 0 HE21 GLN A 39 13.255 8.910 -5.992 1.00 0.00 H new ATOM 0 HE22 GLN A 39 14.030 10.424 -5.514 1.00 0.00 H new ATOM 522 N CYS A 40 9.039 6.463 -0.893 1.00 0.00 N ATOM 523 CA CYS A 40 8.275 6.443 0.341 1.00 0.00 C ATOM 524 C CYS A 40 9.142 6.902 1.503 1.00 0.00 C ATOM 525 O CYS A 40 10.304 6.507 1.616 1.00 0.00 O ATOM 526 CB CYS A 40 7.728 5.043 0.616 1.00 0.00 C ATOM 527 SG CYS A 40 6.143 5.030 1.517 1.00 0.00 S ATOM 0 H CYS A 40 9.409 5.556 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 40 7.433 7.127 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.599 4.522 -0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.465 4.482 1.190 1.00 0.00 H new ATOM 532 N GLY A 41 8.580 7.758 2.346 1.00 0.00 N ATOM 533 CA GLY A 41 9.285 8.222 3.523 1.00 0.00 C ATOM 534 C GLY A 41 8.617 7.758 4.798 1.00 0.00 C ATOM 535 O GLY A 41 9.051 8.100 5.899 1.00 0.00 O ATOM 0 H GLY A 41 7.641 8.141 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.312 7.859 3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.332 9.311 3.513 1.00 0.00 H new ATOM 539 N ALA A 42 7.560 6.972 4.647 1.00 0.00 N ATOM 540 CA ALA A 42 6.820 6.454 5.784 1.00 0.00 C ATOM 541 C ALA A 42 6.840 4.931 5.772 1.00 0.00 C ATOM 542 O ALA A 42 7.716 4.321 5.156 1.00 0.00 O ATOM 543 CB ALA A 42 5.393 6.984 5.768 1.00 0.00 C ATOM 0 H ALA A 42 7.196 6.679 3.741 1.00 0.00 H new ATOM 0 HA ALA A 42 7.296 6.793 6.704 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.848 6.589 6.625 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.409 8.073 5.819 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.899 6.671 4.848 1.00 0.00 H new ATOM 549 N SER A 43 5.871 4.320 6.436 1.00 0.00 N ATOM 550 CA SER A 43 5.790 2.875 6.503 1.00 0.00 C ATOM 551 C SER A 43 5.216 2.307 5.205 1.00 0.00 C ATOM 552 O SER A 43 4.001 2.199 5.044 1.00 0.00 O ATOM 553 CB SER A 43 4.927 2.467 7.698 1.00 0.00 C ATOM 554 OG SER A 43 4.962 3.461 8.712 1.00 0.00 O ATOM 0 H SER A 43 5.128 4.808 6.937 1.00 0.00 H new ATOM 0 HA SER A 43 6.793 2.468 6.632 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.899 2.310 7.372 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.282 1.518 8.101 1.00 0.00 H new ATOM 0 HG SER A 43 4.402 3.180 9.465 1.00 0.00 H new ATOM 560 N VAL A 44 6.097 1.961 4.276 1.00 0.00 N ATOM 561 CA VAL A 44 5.674 1.364 3.022 1.00 0.00 C ATOM 562 C VAL A 44 5.357 -0.113 3.239 1.00 0.00 C ATOM 563 O VAL A 44 6.243 -0.931 3.509 1.00 0.00 O ATOM 564 CB VAL A 44 6.735 1.542 1.904 1.00 0.00 C ATOM 565 CG1 VAL A 44 8.138 1.261 2.417 1.00 0.00 C ATOM 566 CG2 VAL A 44 6.412 0.672 0.696 1.00 0.00 C ATOM 0 H VAL A 44 7.105 2.084 4.369 1.00 0.00 H new ATOM 0 HA VAL A 44 4.775 1.882 2.688 1.00 0.00 H new ATOM 0 HB VAL A 44 6.703 2.584 1.587 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.855 1.395 1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 44 8.374 1.950 3.228 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.193 0.236 2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.173 0.818 -0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.395 -0.376 0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 44 5.437 0.951 0.297 1.00 0.00 H new ATOM 576 N LYS A 45 4.077 -0.435 3.161 1.00 0.00 N ATOM 577 CA LYS A 45 3.605 -1.778 3.440 1.00 0.00 C ATOM 578 C LYS A 45 2.949 -2.386 2.212 1.00 0.00 C ATOM 579 O LYS A 45 2.728 -1.707 1.213 1.00 0.00 O ATOM 580 CB LYS A 45 2.598 -1.752 4.593 1.00 0.00 C ATOM 581 CG LYS A 45 3.193 -1.314 5.918 1.00 0.00 C ATOM 582 CD LYS A 45 3.843 -2.479 6.639 1.00 0.00 C ATOM 583 CE LYS A 45 4.257 -2.092 8.045 1.00 0.00 C ATOM 584 NZ LYS A 45 4.834 -3.243 8.780 1.00 0.00 N ATOM 0 H LYS A 45 3.341 0.223 2.904 1.00 0.00 H new ATOM 0 HA LYS A 45 4.464 -2.388 3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.780 -1.080 4.333 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.168 -2.747 4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.932 -0.531 5.747 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.412 -0.884 6.546 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.148 -3.318 6.680 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.716 -2.815 6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.988 -1.285 8.001 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.392 -1.710 8.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.106 -2.942 9.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.128 -4.004 8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.674 -3.592 8.275 1.00 0.00 H new ATOM 598 N CYS A 46 2.646 -3.669 2.295 1.00 0.00 N ATOM 599 CA CYS A 46 1.898 -4.349 1.250 1.00 0.00 C ATOM 600 C CYS A 46 0.533 -4.750 1.787 1.00 0.00 C ATOM 601 O CYS A 46 0.417 -5.706 2.558 1.00 0.00 O ATOM 602 CB CYS A 46 2.644 -5.592 0.758 1.00 0.00 C ATOM 603 SG CYS A 46 4.343 -5.286 0.178 1.00 0.00 S ATOM 0 H CYS A 46 2.908 -4.265 3.080 1.00 0.00 H new ATOM 0 HA CYS A 46 1.781 -3.667 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.678 -6.322 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.074 -6.043 -0.054 1.00 0.00 H new ATOM 608 N CYS A 47 -0.493 -4.014 1.395 1.00 0.00 N ATOM 609 CA CYS A 47 -1.839 -4.268 1.885 1.00 0.00 C ATOM 610 C CYS A 47 -2.787 -4.522 0.724 1.00 0.00 C ATOM 611 O CYS A 47 -2.514 -4.119 -0.405 1.00 0.00 O ATOM 612 CB CYS A 47 -2.334 -3.093 2.734 1.00 0.00 C ATOM 613 SG CYS A 47 -2.346 -3.431 4.525 1.00 0.00 S ATOM 0 H CYS A 47 -0.421 -3.236 0.739 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.814 -5.159 2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.701 -2.226 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.343 -2.828 2.417 1.00 0.00 H new ATOM 618 N LYS A 48 -3.889 -5.204 1.001 1.00 0.00 N ATOM 619 CA LYS A 48 -4.848 -5.551 -0.035 1.00 0.00 C ATOM 620 C LYS A 48 -6.002 -4.559 -0.056 1.00 0.00 C ATOM 621 O LYS A 48 -6.298 -3.910 0.952 1.00 0.00 O ATOM 622 CB LYS A 48 -5.379 -6.971 0.178 1.00 0.00 C ATOM 623 CG LYS A 48 -6.270 -7.121 1.403 1.00 0.00 C ATOM 624 CD LYS A 48 -5.866 -8.318 2.248 1.00 0.00 C ATOM 625 CE LYS A 48 -6.101 -9.626 1.510 1.00 0.00 C ATOM 626 NZ LYS A 48 -5.368 -10.757 2.140 1.00 0.00 N ATOM 0 H LYS A 48 -4.140 -5.528 1.935 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.337 -5.508 -0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.940 -7.275 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.534 -7.654 0.270 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.215 -6.215 2.006 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.307 -7.232 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.813 -8.235 2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.434 -8.317 3.178 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.168 -9.848 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.783 -9.520 0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.267 -11.531 1.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.425 -10.436 2.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.898 -11.096 2.968 1.00 0.00 H new ATOM 640 N ASP A 49 -6.650 -4.448 -1.206 1.00 0.00 N ATOM 641 CA ASP A 49 -7.780 -3.545 -1.370 1.00 0.00 C ATOM 642 C ASP A 49 -9.049 -4.153 -0.786 1.00 0.00 C ATOM 643 O ASP A 49 -9.976 -4.512 -1.516 1.00 0.00 O ATOM 644 CB ASP A 49 -7.990 -3.227 -2.848 1.00 0.00 C ATOM 645 CG ASP A 49 -8.159 -1.747 -3.104 1.00 0.00 C ATOM 646 OD1 ASP A 49 -8.888 -1.088 -2.338 1.00 0.00 O ATOM 647 OD2 ASP A 49 -7.561 -1.242 -4.080 1.00 0.00 O ATOM 0 H ASP A 49 -6.410 -4.976 -2.045 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.559 -2.623 -0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.139 -3.596 -3.420 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.871 -3.758 -3.209 1.00 0.00 H new ATOM 761 N LEU A 59 -6.538 5.285 1.830 1.00 0.00 N ATOM 762 CA LEU A 59 -6.918 3.941 2.227 1.00 0.00 C ATOM 763 C LEU A 59 -6.410 3.636 3.630 1.00 0.00 C ATOM 764 O LEU A 59 -5.288 3.158 3.812 1.00 0.00 O ATOM 765 CB LEU A 59 -6.376 2.918 1.226 1.00 0.00 C ATOM 766 CG LEU A 59 -7.407 2.381 0.232 1.00 0.00 C ATOM 767 CD1 LEU A 59 -7.243 3.055 -1.120 1.00 0.00 C ATOM 768 CD2 LEU A 59 -7.283 0.870 0.098 1.00 0.00 C ATOM 0 HA LEU A 59 -8.006 3.876 2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.559 3.375 0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.954 2.079 1.779 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.403 2.610 0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.984 2.661 -1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.384 4.130 -1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.243 2.858 -1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.024 0.506 -0.613 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.284 0.617 -0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -7.452 0.404 1.069 1.00 0.00 H new ATOM 780 N ILE A 60 -7.237 3.936 4.619 1.00 0.00 N ATOM 781 CA ILE A 60 -6.904 3.667 6.011 1.00 0.00 C ATOM 782 C ILE A 60 -7.152 2.199 6.344 1.00 0.00 C ATOM 783 O ILE A 60 -8.148 1.853 6.981 1.00 0.00 O ATOM 784 CB ILE A 60 -7.720 4.551 6.982 1.00 0.00 C ATOM 785 CG1 ILE A 60 -8.329 5.753 6.250 1.00 0.00 C ATOM 786 CG2 ILE A 60 -6.845 5.019 8.132 1.00 0.00 C ATOM 787 CD1 ILE A 60 -9.841 5.724 6.193 1.00 0.00 C ATOM 0 H ILE A 60 -8.150 4.369 4.483 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.847 3.904 6.137 1.00 0.00 H new ATOM 0 HB ILE A 60 -8.536 3.950 7.384 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -8.010 6.670 6.746 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -7.936 5.787 5.234 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -7.433 5.640 8.807 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.464 4.154 8.674 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.009 5.599 7.741 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -10.202 6.604 5.661 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.168 4.825 5.671 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -10.243 5.722 7.206 1.00 0.00 H new ATOM 799 N ILE A 61 -6.246 1.341 5.898 1.00 0.00 N ATOM 800 CA ILE A 61 -6.374 -0.093 6.109 1.00 0.00 C ATOM 801 C ILE A 61 -5.823 -0.485 7.479 1.00 0.00 C ATOM 802 O ILE A 61 -4.950 0.189 8.023 1.00 0.00 O ATOM 803 CB ILE A 61 -5.637 -0.893 5.008 1.00 0.00 C ATOM 804 CG1 ILE A 61 -5.798 -0.210 3.646 1.00 0.00 C ATOM 805 CG2 ILE A 61 -6.158 -2.322 4.945 1.00 0.00 C ATOM 806 CD1 ILE A 61 -4.538 -0.223 2.811 1.00 0.00 C ATOM 0 H ILE A 61 -5.409 1.616 5.384 1.00 0.00 H new ATOM 0 HA ILE A 61 -7.435 -0.336 6.063 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.577 -0.921 5.259 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.596 -0.705 3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.111 0.823 3.801 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -5.628 -2.869 4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -5.996 -2.811 5.905 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -7.224 -2.311 4.719 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.726 0.277 1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -3.743 0.298 3.344 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -4.236 -1.254 2.625 1.00 0.00 H new ATOM 818 N ASN A 62 -6.355 -1.563 8.039 1.00 0.00 N ATOM 819 CA ASN A 62 -5.911 -2.054 9.339 1.00 0.00 C ATOM 820 C ASN A 62 -4.529 -2.689 9.229 1.00 0.00 C ATOM 821 O ASN A 62 -4.241 -3.403 8.270 1.00 0.00 O ATOM 822 CB ASN A 62 -6.913 -3.071 9.889 1.00 0.00 C ATOM 823 CG ASN A 62 -6.764 -3.286 11.385 1.00 0.00 C ATOM 824 OD1 ASN A 62 -5.792 -3.885 11.844 1.00 0.00 O ATOM 825 ND2 ASN A 62 -7.734 -2.812 12.153 1.00 0.00 N ATOM 0 H ASN A 62 -7.098 -2.117 7.612 1.00 0.00 H new ATOM 0 HA ASN A 62 -5.851 -1.209 10.024 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -7.926 -2.731 9.674 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -6.780 -4.022 9.374 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -7.692 -2.938 13.164 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.523 -2.321 11.733 1.00 0.00 H new ATOM 832 N ALA A 63 -3.682 -2.434 10.221 1.00 0.00 N ATOM 833 CA ALA A 63 -2.316 -2.950 10.228 1.00 0.00 C ATOM 834 C ALA A 63 -2.292 -4.477 10.244 1.00 0.00 C ATOM 835 O ALA A 63 -1.328 -5.100 9.791 1.00 0.00 O ATOM 836 CB ALA A 63 -1.556 -2.400 11.424 1.00 0.00 C ATOM 0 H ALA A 63 -3.919 -1.869 11.036 1.00 0.00 H new ATOM 0 HA ALA A 63 -1.830 -2.620 9.310 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -0.539 -2.791 11.420 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -1.527 -1.312 11.367 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -2.057 -2.702 12.344 1.00 0.00 H new ATOM 842 N ALA A 64 -3.355 -5.079 10.762 1.00 0.00 N ATOM 843 CA ALA A 64 -3.455 -6.531 10.824 1.00 0.00 C ATOM 844 C ALA A 64 -3.862 -7.113 9.473 1.00 0.00 C ATOM 845 O ALA A 64 -3.892 -8.332 9.297 1.00 0.00 O ATOM 846 CB ALA A 64 -4.446 -6.943 11.899 1.00 0.00 C ATOM 0 H ALA A 64 -4.160 -4.584 11.145 1.00 0.00 H new ATOM 0 HA ALA A 64 -2.472 -6.929 11.078 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -4.512 -8.030 11.936 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -4.111 -6.567 12.866 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.427 -6.528 11.668 1.00 0.00 H new ATOM 852 N ASN A 65 -4.172 -6.239 8.523 1.00 0.00 N ATOM 853 CA ASN A 65 -4.586 -6.671 7.194 1.00 0.00 C ATOM 854 C ASN A 65 -3.400 -6.693 6.237 1.00 0.00 C ATOM 855 O ASN A 65 -3.485 -7.235 5.134 1.00 0.00 O ATOM 856 CB ASN A 65 -5.673 -5.750 6.643 1.00 0.00 C ATOM 857 CG ASN A 65 -6.963 -6.488 6.359 1.00 0.00 C ATOM 858 OD1 ASN A 65 -7.961 -6.311 7.057 1.00 0.00 O ATOM 859 ND2 ASN A 65 -6.951 -7.325 5.337 1.00 0.00 N ATOM 0 H ASN A 65 -4.145 -5.227 8.648 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.986 -7.681 7.282 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.865 -4.950 7.358 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -5.317 -5.280 5.726 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -7.791 -7.854 5.101 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.102 -7.442 4.784 1.00 0.00 H new ATOM 866 N CYS A 66 -2.301 -6.092 6.664 1.00 0.00 N ATOM 867 CA CYS A 66 -1.084 -6.055 5.865 1.00 0.00 C ATOM 868 C CYS A 66 -0.275 -7.328 6.087 1.00 0.00 C ATOM 869 O CYS A 66 -0.615 -8.140 6.948 1.00 0.00 O ATOM 870 CB CYS A 66 -0.252 -4.823 6.227 1.00 0.00 C ATOM 871 SG CYS A 66 -0.380 -3.461 5.024 1.00 0.00 S ATOM 0 H CYS A 66 -2.226 -5.620 7.565 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.354 -5.992 4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -0.566 -4.460 7.206 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.794 -5.117 6.317 1.00 0.00 H new ATOM 876 N VAL A 67 0.782 -7.510 5.303 1.00 0.00 N ATOM 877 CA VAL A 67 1.635 -8.693 5.424 1.00 0.00 C ATOM 878 C VAL A 67 2.257 -8.794 6.815 1.00 0.00 C ATOM 879 O VAL A 67 2.173 -9.834 7.470 1.00 0.00 O ATOM 880 CB VAL A 67 2.768 -8.704 4.374 1.00 0.00 C ATOM 881 CG1 VAL A 67 2.430 -9.651 3.235 1.00 0.00 C ATOM 882 CG2 VAL A 67 3.048 -7.303 3.846 1.00 0.00 C ATOM 0 H VAL A 67 1.071 -6.855 4.576 1.00 0.00 H new ATOM 0 HA VAL A 67 0.984 -9.550 5.251 1.00 0.00 H new ATOM 0 HB VAL A 67 3.675 -9.060 4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 67 3.239 -9.646 2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 67 2.301 -10.660 3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.506 -9.328 2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.850 -7.345 3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 67 2.148 -6.903 3.380 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.347 -6.656 4.671 1.00 0.00 H new