USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 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 17 TYR OH : rot -51:sc= 1.77 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 147:sc= 0.0138 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -2.21 K(o=-2.2,f=-8!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.235 F(o=-0.98,f=-0.23) USER MOD Single : A 16 TYR OH : rot 130:sc= 0.025 USER MOD Single : A 18 SER OG : rot 180:sc= 0.132 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -150:sc= -0.763 USER MOD Single : A 32 ASN : amide:sc= -0.0373 K(o=-0.037,f=-1.4!) USER MOD Single : A 33 ASN : amide:sc= -0.0255 X(o=-0.026,f=-0.42) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.636 X(o=-0.64,f=-0.49) USER MOD Single : A 44 ASN : amide:sc= -0.0918 K(o=-0.092,f=-2.9!) USER MOD Single : A 48 SER OG : rot 102:sc= 0.0913 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 2.166 -1.865 1.389 1.00 0.00 N ATOM 2 CA ASN A 1 2.586 -1.680 0.005 1.00 0.00 C ATOM 3 C ASN A 1 1.805 -2.599 -0.929 1.00 0.00 C ATOM 4 O ASN A 1 1.555 -3.761 -0.606 1.00 0.00 O ATOM 5 CB ASN A 1 4.086 -1.948 -0.135 1.00 0.00 C ATOM 6 CG ASN A 1 4.921 -0.706 0.111 1.00 0.00 C ATOM 7 OD1 ASN A 1 5.095 0.125 -0.781 1.00 0.00 O ATOM 8 ND2 ASN A 1 5.441 -0.574 1.325 1.00 0.00 N ATOM 0 H1 ASN A 1 2.979 -1.717 2.021 1.00 0.00 H new ATOM 0 H2 ASN A 1 1.419 -1.179 1.620 1.00 0.00 H new ATOM 0 H3 ASN A 1 1.800 -2.830 1.515 1.00 0.00 H new ATOM 0 HA ASN A 1 2.380 -0.647 -0.275 1.00 0.00 H new ATOM 0 HB2 ASN A 1 4.381 -2.726 0.569 1.00 0.00 H new ATOM 0 HB3 ASN A 1 4.292 -2.329 -1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 1 6.011 0.241 1.550 1.00 0.00 H new ATOM 0 HD22 ASN A 1 5.270 -1.288 2.033 1.00 0.00 H new ATOM 15 N ARG A 2 1.422 -2.071 -2.087 1.00 0.00 N ATOM 16 CA ARG A 2 0.668 -2.844 -3.067 1.00 0.00 C ATOM 17 C ARG A 2 1.464 -3.007 -4.359 1.00 0.00 C ATOM 18 O ARG A 2 1.732 -2.032 -5.062 1.00 0.00 O ATOM 19 CB ARG A 2 -0.671 -2.166 -3.362 1.00 0.00 C ATOM 20 CG ARG A 2 -1.531 -1.954 -2.127 1.00 0.00 C ATOM 21 CD ARG A 2 -2.958 -1.584 -2.499 1.00 0.00 C ATOM 22 NE ARG A 2 -3.111 -0.149 -2.723 1.00 0.00 N ATOM 23 CZ ARG A 2 -4.279 0.437 -2.964 1.00 0.00 C ATOM 24 NH1 ARG A 2 -5.389 -0.285 -3.012 1.00 0.00 N ATOM 25 NH2 ARG A 2 -4.337 1.748 -3.157 1.00 0.00 N ATOM 0 H ARG A 2 1.621 -1.111 -2.370 1.00 0.00 H new ATOM 0 HA ARG A 2 0.482 -3.833 -2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.484 -1.202 -3.834 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.224 -2.771 -4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.535 -2.862 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.098 -1.165 -1.512 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.250 -2.124 -3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.633 -1.901 -1.704 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.276 0.435 -2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.348 -1.293 -2.864 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.284 0.168 -3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.485 2.307 -3.120 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.234 2.197 -3.342 1.00 0.00 H new ATOM 39 N LEU A 3 1.839 -4.244 -4.664 1.00 0.00 N ATOM 40 CA LEU A 3 2.605 -4.535 -5.871 1.00 0.00 C ATOM 41 C LEU A 3 1.972 -5.680 -6.655 1.00 0.00 C ATOM 42 O LEU A 3 1.560 -6.688 -6.080 1.00 0.00 O ATOM 43 CB LEU A 3 4.049 -4.887 -5.510 1.00 0.00 C ATOM 44 CG LEU A 3 5.126 -4.360 -6.459 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.509 -4.779 -5.984 1.00 0.00 C ATOM 46 CD2 LEU A 3 4.875 -4.853 -7.877 1.00 0.00 C ATOM 0 H LEU A 3 1.625 -5.062 -4.093 1.00 0.00 H new ATOM 0 HA LEU A 3 2.600 -3.643 -6.498 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.256 -4.505 -4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.136 -5.972 -5.461 1.00 0.00 H new ATOM 0 HG LEU A 3 5.080 -3.271 -6.460 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.262 -4.395 -6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.689 -4.376 -4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.569 -5.867 -5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.651 -4.468 -8.539 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.893 -5.943 -7.892 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.901 -4.502 -8.217 1.00 0.00 H new ATOM 58 N CYS A 4 1.898 -5.519 -7.972 1.00 0.00 N ATOM 59 CA CYS A 4 1.317 -6.539 -8.836 1.00 0.00 C ATOM 60 C CYS A 4 2.380 -7.158 -9.738 1.00 0.00 C ATOM 61 O CYS A 4 2.835 -6.537 -10.700 1.00 0.00 O ATOM 62 CB CYS A 4 0.197 -5.937 -9.689 1.00 0.00 C ATOM 63 SG CYS A 4 -1.146 -7.103 -10.081 1.00 0.00 S ATOM 0 H CYS A 4 2.234 -4.691 -8.464 1.00 0.00 H new ATOM 0 HA CYS A 4 0.902 -7.323 -8.202 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.223 -5.078 -9.165 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.624 -5.565 -10.620 1.00 0.00 H new ATOM 68 N THR A 5 2.774 -8.388 -9.421 1.00 0.00 N ATOM 69 CA THR A 5 3.784 -9.092 -10.201 1.00 0.00 C ATOM 70 C THR A 5 3.810 -10.576 -9.855 1.00 0.00 C ATOM 71 O THR A 5 3.457 -10.971 -8.745 1.00 0.00 O ATOM 72 CB THR A 5 5.187 -8.498 -9.970 1.00 0.00 C ATOM 73 OG1 THR A 5 6.123 -9.084 -10.882 1.00 0.00 O ATOM 74 CG2 THR A 5 5.646 -8.737 -8.540 1.00 0.00 C ATOM 0 H THR A 5 2.409 -8.917 -8.629 1.00 0.00 H new ATOM 0 HA THR A 5 3.514 -8.971 -11.250 1.00 0.00 H new ATOM 0 HB THR A 5 5.136 -7.423 -10.144 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.012 -8.700 -10.730 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.639 -8.309 -8.400 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.947 -8.265 -7.850 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.682 -9.809 -8.344 1.00 0.00 H new ATOM 82 N ASN A 6 4.231 -11.395 -10.814 1.00 0.00 N ATOM 83 CA ASN A 6 4.303 -12.838 -10.610 1.00 0.00 C ATOM 84 C ASN A 6 5.752 -13.314 -10.596 1.00 0.00 C ATOM 85 O ASN A 6 6.574 -12.859 -11.393 1.00 0.00 O ATOM 86 CB ASN A 6 3.525 -13.568 -11.706 1.00 0.00 C ATOM 87 CG ASN A 6 3.201 -15.001 -11.328 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.740 -15.536 -10.359 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.318 -15.630 -12.095 1.00 0.00 N ATOM 0 H ASN A 6 4.527 -11.084 -11.739 1.00 0.00 H new ATOM 0 HA ASN A 6 3.855 -13.066 -9.643 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.599 -13.031 -11.910 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.107 -13.561 -12.627 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.062 -16.596 -11.891 1.00 0.00 H new ATOM 0 HD22 ASN A 6 1.896 -15.147 -12.888 1.00 0.00 H new ATOM 96 N CYS A 7 6.060 -14.232 -9.686 1.00 0.00 N ATOM 97 CA CYS A 7 7.409 -14.770 -9.568 1.00 0.00 C ATOM 98 C CYS A 7 7.861 -15.398 -10.883 1.00 0.00 C ATOM 99 O CYS A 7 9.034 -15.317 -11.252 1.00 0.00 O ATOM 100 CB CYS A 7 7.470 -15.809 -8.446 1.00 0.00 C ATOM 101 SG CYS A 7 9.044 -16.722 -8.362 1.00 0.00 S ATOM 0 H CYS A 7 5.392 -14.619 -9.019 1.00 0.00 H new ATOM 0 HA CYS A 7 8.082 -13.947 -9.329 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.301 -15.309 -7.492 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.656 -16.521 -8.580 1.00 0.00 H new ATOM 106 N CYS A 8 6.924 -16.024 -11.586 1.00 0.00 N ATOM 107 CA CYS A 8 7.224 -16.667 -12.860 1.00 0.00 C ATOM 108 C CYS A 8 7.633 -15.634 -13.907 1.00 0.00 C ATOM 109 O CYS A 8 8.700 -15.739 -14.512 1.00 0.00 O ATOM 110 CB CYS A 8 6.011 -17.457 -13.355 1.00 0.00 C ATOM 111 SG CYS A 8 6.415 -18.762 -14.561 1.00 0.00 S ATOM 0 H CYS A 8 5.949 -16.100 -11.295 1.00 0.00 H new ATOM 0 HA CYS A 8 8.057 -17.353 -12.705 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.512 -17.910 -12.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.301 -16.765 -13.808 1.00 0.00 H new ATOM 116 N ALA A 9 6.778 -14.638 -14.114 1.00 0.00 N ATOM 117 CA ALA A 9 7.051 -13.586 -15.085 1.00 0.00 C ATOM 118 C ALA A 9 7.687 -12.373 -14.415 1.00 0.00 C ATOM 119 O ALA A 9 7.473 -11.237 -14.836 1.00 0.00 O ATOM 120 CB ALA A 9 5.771 -13.186 -15.802 1.00 0.00 C ATOM 0 H ALA A 9 5.890 -14.538 -13.622 1.00 0.00 H new ATOM 0 HA ALA A 9 7.758 -13.975 -15.818 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.989 -12.399 -16.524 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.359 -14.051 -16.321 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.046 -12.820 -15.075 1.00 0.00 H new ATOM 126 N GLY A 10 8.469 -12.621 -13.369 1.00 0.00 N ATOM 127 CA GLY A 10 9.122 -11.539 -12.657 1.00 0.00 C ATOM 128 C GLY A 10 10.389 -11.072 -13.348 1.00 0.00 C ATOM 129 O GLY A 10 10.422 -10.936 -14.571 1.00 0.00 O ATOM 0 H GLY A 10 8.662 -13.553 -13.002 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.432 -10.700 -12.564 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.363 -11.867 -11.646 1.00 0.00 H new ATOM 133 N ARG A 11 11.432 -10.825 -12.563 1.00 0.00 N ATOM 134 CA ARG A 11 12.706 -10.368 -13.107 1.00 0.00 C ATOM 135 C ARG A 11 13.862 -11.192 -12.548 1.00 0.00 C ATOM 136 O ARG A 11 14.049 -11.276 -11.334 1.00 0.00 O ATOM 137 CB ARG A 11 12.919 -8.887 -12.788 1.00 0.00 C ATOM 138 CG ARG A 11 11.784 -7.993 -13.260 1.00 0.00 C ATOM 139 CD ARG A 11 12.155 -7.247 -14.532 1.00 0.00 C ATOM 140 NE ARG A 11 11.571 -5.909 -14.571 1.00 0.00 N ATOM 141 CZ ARG A 11 11.987 -4.903 -13.809 1.00 0.00 C ATOM 142 NH1 ARG A 11 12.984 -5.083 -12.954 1.00 0.00 N ATOM 143 NH2 ARG A 11 11.406 -3.714 -13.903 1.00 0.00 N ATOM 0 H ARG A 11 11.421 -10.933 -11.549 1.00 0.00 H new ATOM 0 HA ARG A 11 12.679 -10.499 -14.189 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.039 -8.770 -11.711 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.848 -8.554 -13.250 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.894 -8.596 -13.437 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.533 -7.277 -12.477 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.240 -7.171 -14.605 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.816 -7.816 -15.398 1.00 0.00 H new ATOM 0 HE ARG A 11 10.802 -5.737 -15.219 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.434 -5.995 -12.880 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.301 -4.309 -12.370 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.639 -3.572 -14.561 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.726 -2.942 -13.318 1.00 0.00 H new ATOM 157 N LYS A 12 14.636 -11.798 -13.441 1.00 0.00 N ATOM 158 CA LYS A 12 15.775 -12.615 -13.039 1.00 0.00 C ATOM 159 C LYS A 12 16.683 -11.848 -12.082 1.00 0.00 C ATOM 160 O LYS A 12 17.238 -10.809 -12.437 1.00 0.00 O ATOM 161 CB LYS A 12 16.570 -13.059 -14.268 1.00 0.00 C ATOM 162 CG LYS A 12 17.618 -14.117 -13.966 1.00 0.00 C ATOM 163 CD LYS A 12 18.963 -13.491 -13.639 1.00 0.00 C ATOM 164 CE LYS A 12 19.851 -13.404 -14.871 1.00 0.00 C ATOM 165 NZ LYS A 12 21.297 -13.448 -14.516 1.00 0.00 N ATOM 0 H LYS A 12 14.495 -11.739 -14.450 1.00 0.00 H new ATOM 0 HA LYS A 12 15.394 -13.497 -12.523 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.879 -13.447 -15.016 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.060 -12.190 -14.707 1.00 0.00 H new ATOM 0 HG2 LYS A 12 17.287 -14.729 -13.127 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.724 -14.781 -14.824 1.00 0.00 H new ATOM 0 HD2 LYS A 12 18.811 -12.493 -13.228 1.00 0.00 H new ATOM 0 HD3 LYS A 12 19.462 -14.080 -12.870 1.00 0.00 H new ATOM 0 HE2 LYS A 12 19.617 -14.227 -15.546 1.00 0.00 H new ATOM 0 HE3 LYS A 12 19.637 -12.480 -15.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 21.869 -13.386 -15.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 21.526 -12.648 -13.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 21.507 -14.341 -14.025 1.00 0.00 H new ATOM 179 N GLY A 13 16.832 -12.370 -10.868 1.00 0.00 N ATOM 180 CA GLY A 13 17.675 -11.722 -9.881 1.00 0.00 C ATOM 181 C GLY A 13 16.872 -11.040 -8.791 1.00 0.00 C ATOM 182 O GLY A 13 17.281 -10.005 -8.263 1.00 0.00 O ATOM 0 H GLY A 13 16.384 -13.230 -10.551 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.337 -12.462 -9.431 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.309 -10.986 -10.376 1.00 0.00 H new ATOM 186 N CYS A 14 15.726 -11.620 -8.452 1.00 0.00 N ATOM 187 CA CYS A 14 14.862 -11.061 -7.419 1.00 0.00 C ATOM 188 C CYS A 14 14.082 -12.164 -6.708 1.00 0.00 C ATOM 189 O CYS A 14 14.247 -13.346 -7.004 1.00 0.00 O ATOM 190 CB CYS A 14 13.892 -10.048 -8.029 1.00 0.00 C ATOM 191 SG CYS A 14 14.626 -8.410 -8.339 1.00 0.00 S ATOM 0 H CYS A 14 15.374 -12.477 -8.878 1.00 0.00 H new ATOM 0 HA CYS A 14 15.492 -10.555 -6.687 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.510 -10.447 -8.969 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.038 -9.931 -7.362 1.00 0.00 H new ATOM 196 N ASN A 15 13.230 -11.766 -5.767 1.00 0.00 N ATOM 197 CA ASN A 15 12.425 -12.720 -5.013 1.00 0.00 C ATOM 198 C ASN A 15 11.005 -12.196 -4.817 1.00 0.00 C ATOM 199 O ASN A 15 10.787 -10.989 -4.708 1.00 0.00 O ATOM 200 CB ASN A 15 13.069 -13.002 -3.655 1.00 0.00 C ATOM 201 CG ASN A 15 12.129 -13.720 -2.707 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.672 -14.901 -3.108 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 11.816 -13.219 -1.626 1.00 0.00 N flip ATOM 0 H ASN A 15 13.080 -10.791 -5.509 1.00 0.00 H new ATOM 0 HA ASN A 15 12.376 -13.648 -5.583 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.965 -13.605 -3.799 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.387 -12.062 -3.204 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.191 -12.309 -1.358 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.182 -13.714 -0.999 1.00 0.00 H new ATOM 210 N TYR A 16 10.044 -13.112 -4.771 1.00 0.00 N ATOM 211 CA TYR A 16 8.645 -12.744 -4.589 1.00 0.00 C ATOM 212 C TYR A 16 7.970 -13.654 -3.567 1.00 0.00 C ATOM 213 O TYR A 16 8.067 -14.879 -3.651 1.00 0.00 O ATOM 214 CB TYR A 16 7.900 -12.814 -5.922 1.00 0.00 C ATOM 215 CG TYR A 16 8.527 -11.975 -7.012 1.00 0.00 C ATOM 216 CD1 TYR A 16 8.084 -10.682 -7.262 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.563 -12.475 -7.792 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.654 -9.911 -8.257 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.140 -11.711 -8.788 1.00 0.00 C ATOM 220 CZ TYR A 16 9.682 -10.430 -9.017 1.00 0.00 C ATOM 221 OH TYR A 16 10.253 -9.666 -10.009 1.00 0.00 O ATOM 0 H TYR A 16 10.208 -14.115 -4.857 1.00 0.00 H new ATOM 0 HA TYR A 16 8.611 -11.721 -4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.860 -13.852 -6.252 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.871 -12.488 -5.771 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.280 -10.272 -6.668 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.923 -13.478 -7.616 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.297 -8.908 -8.439 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.945 -12.114 -9.384 1.00 0.00 H new ATOM 0 HH TYR A 16 11.228 -9.678 -9.911 1.00 0.00 H new ATOM 231 N TYR A 17 7.287 -13.047 -2.604 1.00 0.00 N ATOM 232 CA TYR A 17 6.597 -13.801 -1.564 1.00 0.00 C ATOM 233 C TYR A 17 5.106 -13.476 -1.554 1.00 0.00 C ATOM 234 O TYR A 17 4.690 -12.405 -1.995 1.00 0.00 O ATOM 235 CB TYR A 17 7.206 -13.497 -0.195 1.00 0.00 C ATOM 236 CG TYR A 17 6.556 -12.328 0.511 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.533 -11.066 -0.070 1.00 0.00 C ATOM 238 CD2 TYR A 17 5.966 -12.485 1.759 1.00 0.00 C ATOM 239 CE1 TYR A 17 5.941 -9.995 0.571 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.371 -11.420 2.407 1.00 0.00 C ATOM 241 CZ TYR A 17 5.361 -10.177 1.809 1.00 0.00 C ATOM 242 OH TYR A 17 4.770 -9.114 2.451 1.00 0.00 O ATOM 0 H TYR A 17 7.196 -12.034 -2.521 1.00 0.00 H new ATOM 0 HA TYR A 17 6.718 -14.863 -1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.123 -14.383 0.435 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.269 -13.291 -0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.986 -10.920 -1.040 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.973 -13.457 2.231 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.932 -9.021 0.105 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.916 -11.560 3.377 1.00 0.00 H new ATOM 0 HH TYR A 17 5.395 -8.360 2.478 1.00 0.00 H new ATOM 252 N SER A 18 4.307 -14.409 -1.047 1.00 0.00 N ATOM 253 CA SER A 18 2.862 -14.225 -0.981 1.00 0.00 C ATOM 254 C SER A 18 2.501 -13.101 -0.015 1.00 0.00 C ATOM 255 O SER A 18 3.375 -12.405 0.499 1.00 0.00 O ATOM 256 CB SER A 18 2.180 -15.525 -0.548 1.00 0.00 C ATOM 257 OG SER A 18 0.795 -15.497 -0.843 1.00 0.00 O ATOM 0 H SER A 18 4.636 -15.300 -0.676 1.00 0.00 H new ATOM 0 HA SER A 18 2.509 -13.952 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.646 -16.370 -1.055 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.324 -15.676 0.522 1.00 0.00 H new ATOM 0 HG SER A 18 0.383 -16.339 -0.558 1.00 0.00 H new ATOM 263 N ALA A 19 1.205 -12.932 0.228 1.00 0.00 N ATOM 264 CA ALA A 19 0.727 -11.895 1.134 1.00 0.00 C ATOM 265 C ALA A 19 0.795 -12.359 2.585 1.00 0.00 C ATOM 266 O ALA A 19 1.256 -11.625 3.460 1.00 0.00 O ATOM 267 CB ALA A 19 -0.695 -11.493 0.772 1.00 0.00 C ATOM 0 H ALA A 19 0.468 -13.500 -0.190 1.00 0.00 H new ATOM 0 HA ALA A 19 1.377 -11.026 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.039 -10.718 1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.717 -11.111 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.349 -12.361 0.848 1.00 0.00 H new ATOM 273 N ASP A 20 0.333 -13.579 2.833 1.00 0.00 N ATOM 274 CA ASP A 20 0.343 -14.141 4.179 1.00 0.00 C ATOM 275 C ASP A 20 1.768 -14.254 4.711 1.00 0.00 C ATOM 276 O ASP A 20 1.984 -14.358 5.917 1.00 0.00 O ATOM 277 CB ASP A 20 -0.328 -15.516 4.185 1.00 0.00 C ATOM 278 CG ASP A 20 -0.583 -16.029 5.588 1.00 0.00 C ATOM 279 OD1 ASP A 20 -1.432 -15.441 6.291 1.00 0.00 O ATOM 280 OD2 ASP A 20 0.066 -17.020 5.985 1.00 0.00 O ATOM 0 H ASP A 20 -0.053 -14.198 2.120 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.216 -13.469 4.831 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.273 -15.458 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.302 -16.227 3.650 1.00 0.00 H new ATOM 285 N GLY A 21 2.737 -14.234 3.801 1.00 0.00 N ATOM 286 CA GLY A 21 4.129 -14.336 4.198 1.00 0.00 C ATOM 287 C GLY A 21 4.770 -15.631 3.738 1.00 0.00 C ATOM 288 O GLY A 21 5.777 -16.067 4.296 1.00 0.00 O ATOM 0 H GLY A 21 2.583 -14.149 2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.684 -13.493 3.786 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.200 -14.264 5.283 1.00 0.00 H new ATOM 292 N THR A 22 4.184 -16.249 2.717 1.00 0.00 N ATOM 293 CA THR A 22 4.702 -17.503 2.184 1.00 0.00 C ATOM 294 C THR A 22 5.531 -17.265 0.927 1.00 0.00 C ATOM 295 O THR A 22 4.996 -16.913 -0.124 1.00 0.00 O ATOM 296 CB THR A 22 3.563 -18.487 1.855 1.00 0.00 C ATOM 297 OG1 THR A 22 2.822 -18.792 3.042 1.00 0.00 O ATOM 298 CG2 THR A 22 4.114 -19.769 1.251 1.00 0.00 C ATOM 0 H THR A 22 3.350 -15.901 2.243 1.00 0.00 H new ATOM 0 HA THR A 22 5.335 -17.937 2.957 1.00 0.00 H new ATOM 0 HB THR A 22 2.903 -18.016 1.127 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.099 -19.417 2.825 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.292 -20.448 1.027 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.653 -19.536 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.793 -20.243 1.960 1.00 0.00 H new ATOM 306 N PHE A 23 6.841 -17.460 1.042 1.00 0.00 N ATOM 307 CA PHE A 23 7.744 -17.266 -0.086 1.00 0.00 C ATOM 308 C PHE A 23 7.308 -18.105 -1.283 1.00 0.00 C ATOM 309 O PHE A 23 7.052 -19.303 -1.155 1.00 0.00 O ATOM 310 CB PHE A 23 9.176 -17.631 0.312 1.00 0.00 C ATOM 311 CG PHE A 23 9.345 -19.076 0.685 1.00 0.00 C ATOM 312 CD1 PHE A 23 9.040 -19.516 1.963 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.809 -19.994 -0.243 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.194 -20.845 2.309 1.00 0.00 C ATOM 315 CE2 PHE A 23 9.965 -21.325 0.098 1.00 0.00 C ATOM 316 CZ PHE A 23 9.658 -21.750 1.375 1.00 0.00 C ATOM 0 H PHE A 23 7.300 -17.752 1.905 1.00 0.00 H new ATOM 0 HA PHE A 23 7.709 -16.214 -0.370 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.845 -17.397 -0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.480 -17.009 1.154 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.678 -18.812 2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.051 -19.667 -1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.952 -21.175 3.308 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.327 -22.032 -0.634 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.781 -22.789 1.643 1.00 0.00 H new ATOM 326 N ILE A 24 7.225 -17.468 -2.446 1.00 0.00 N ATOM 327 CA ILE A 24 6.820 -18.155 -3.666 1.00 0.00 C ATOM 328 C ILE A 24 8.014 -18.812 -4.349 1.00 0.00 C ATOM 329 O ILE A 24 8.074 -20.036 -4.477 1.00 0.00 O ATOM 330 CB ILE A 24 6.144 -17.189 -4.658 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.111 -16.322 -3.935 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.491 -17.966 -5.791 1.00 0.00 C ATOM 333 CD1 ILE A 24 3.976 -17.116 -3.326 1.00 0.00 C ATOM 0 H ILE A 24 7.433 -16.477 -2.569 1.00 0.00 H new ATOM 0 HA ILE A 24 6.104 -18.923 -3.373 1.00 0.00 H new ATOM 0 HB ILE A 24 6.906 -16.535 -5.083 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.610 -15.756 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.700 -15.597 -4.638 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.018 -17.270 -6.484 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.249 -18.545 -6.319 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.738 -18.640 -5.383 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.282 -16.437 -2.830 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.452 -17.662 -4.111 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.375 -17.822 -2.598 1.00 0.00 H new ATOM 345 N CYS A 25 8.965 -17.993 -4.784 1.00 0.00 N ATOM 346 CA CYS A 25 10.160 -18.494 -5.452 1.00 0.00 C ATOM 347 C CYS A 25 11.091 -17.347 -5.835 1.00 0.00 C ATOM 348 O CYS A 25 10.699 -16.181 -5.803 1.00 0.00 O ATOM 349 CB CYS A 25 9.775 -19.291 -6.700 1.00 0.00 C ATOM 350 SG CYS A 25 8.483 -18.504 -7.715 1.00 0.00 S ATOM 0 H CYS A 25 8.931 -16.978 -4.686 1.00 0.00 H new ATOM 0 HA CYS A 25 10.686 -19.149 -4.758 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.664 -19.438 -7.313 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.431 -20.279 -6.395 1.00 0.00 H new ATOM 355 N GLU A 26 12.324 -17.688 -6.196 1.00 0.00 N ATOM 356 CA GLU A 26 13.310 -16.686 -6.585 1.00 0.00 C ATOM 357 C GLU A 26 14.128 -17.163 -7.782 1.00 0.00 C ATOM 358 O GLU A 26 14.027 -18.316 -8.196 1.00 0.00 O ATOM 359 CB GLU A 26 14.239 -16.371 -5.411 1.00 0.00 C ATOM 360 CG GLU A 26 14.740 -17.607 -4.683 1.00 0.00 C ATOM 361 CD GLU A 26 15.820 -17.289 -3.667 1.00 0.00 C ATOM 362 OE1 GLU A 26 15.562 -16.462 -2.767 1.00 0.00 O ATOM 363 OE2 GLU A 26 16.923 -17.866 -3.772 1.00 0.00 O ATOM 0 H GLU A 26 12.664 -18.649 -6.227 1.00 0.00 H new ATOM 0 HA GLU A 26 12.776 -15.779 -6.870 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.095 -15.804 -5.778 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.712 -15.731 -4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.904 -18.091 -4.179 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.129 -18.319 -5.410 1.00 0.00 H new ATOM 370 N GLY A 27 14.938 -16.264 -8.333 1.00 0.00 N ATOM 371 CA GLY A 27 15.761 -16.611 -9.477 1.00 0.00 C ATOM 372 C GLY A 27 14.947 -17.165 -10.630 1.00 0.00 C ATOM 373 O GLY A 27 15.132 -18.313 -11.032 1.00 0.00 O ATOM 0 H GLY A 27 15.039 -15.302 -8.008 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.304 -15.727 -9.811 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.506 -17.347 -9.175 1.00 0.00 H new ATOM 377 N GLU A 28 14.043 -16.348 -11.161 1.00 0.00 N ATOM 378 CA GLU A 28 13.197 -16.766 -12.273 1.00 0.00 C ATOM 379 C GLU A 28 13.786 -16.313 -13.605 1.00 0.00 C ATOM 380 O GLU A 28 14.786 -15.595 -13.642 1.00 0.00 O ATOM 381 CB GLU A 28 11.785 -16.200 -12.108 1.00 0.00 C ATOM 382 CG GLU A 28 11.739 -14.682 -12.068 1.00 0.00 C ATOM 383 CD GLU A 28 11.877 -14.131 -10.662 1.00 0.00 C ATOM 384 OE1 GLU A 28 12.849 -13.387 -10.410 1.00 0.00 O ATOM 385 OE2 GLU A 28 11.016 -14.443 -9.814 1.00 0.00 O ATOM 0 H GLU A 28 13.878 -15.394 -10.840 1.00 0.00 H new ATOM 0 HA GLU A 28 13.147 -17.855 -12.270 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.163 -16.552 -12.931 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.350 -16.593 -11.189 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.539 -14.281 -12.691 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.798 -14.339 -12.498 1.00 0.00 H new ATOM 392 N SER A 29 13.160 -16.739 -14.698 1.00 0.00 N ATOM 393 CA SER A 29 13.625 -16.381 -16.033 1.00 0.00 C ATOM 394 C SER A 29 13.758 -14.868 -16.175 1.00 0.00 C ATOM 395 O SER A 29 13.228 -14.108 -15.363 1.00 0.00 O ATOM 396 CB SER A 29 12.662 -16.921 -17.092 1.00 0.00 C ATOM 397 OG SER A 29 11.432 -16.218 -17.070 1.00 0.00 O ATOM 0 H SER A 29 12.330 -17.332 -14.685 1.00 0.00 H new ATOM 0 HA SER A 29 14.607 -16.830 -16.181 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.116 -16.834 -18.079 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.481 -17.982 -16.917 1.00 0.00 H new ATOM 0 HG SER A 29 10.709 -16.814 -17.359 1.00 0.00 H new ATOM 403 N ASP A 30 14.468 -14.438 -17.211 1.00 0.00 N ATOM 404 CA ASP A 30 14.671 -13.015 -17.462 1.00 0.00 C ATOM 405 C ASP A 30 13.476 -12.417 -18.197 1.00 0.00 C ATOM 406 O ASP A 30 12.687 -13.122 -18.827 1.00 0.00 O ATOM 407 CB ASP A 30 15.948 -12.796 -18.275 1.00 0.00 C ATOM 408 CG ASP A 30 17.145 -12.481 -17.399 1.00 0.00 C ATOM 409 OD1 ASP A 30 17.225 -11.344 -16.889 1.00 0.00 O ATOM 410 OD2 ASP A 30 18.001 -13.372 -17.223 1.00 0.00 O ATOM 0 H ASP A 30 14.913 -15.054 -17.891 1.00 0.00 H new ATOM 0 HA ASP A 30 14.771 -12.512 -16.500 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.158 -13.689 -18.864 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.791 -11.979 -18.979 1.00 0.00 H new ATOM 415 N PRO A 31 13.337 -11.086 -18.116 1.00 0.00 N ATOM 416 CA PRO A 31 12.240 -10.363 -18.767 1.00 0.00 C ATOM 417 C PRO A 31 12.373 -10.354 -20.286 1.00 0.00 C ATOM 418 O PRO A 31 11.375 -10.345 -21.005 1.00 0.00 O ATOM 419 CB PRO A 31 12.371 -8.943 -18.210 1.00 0.00 C ATOM 420 CG PRO A 31 13.807 -8.815 -17.833 1.00 0.00 C ATOM 421 CD PRO A 31 14.240 -10.183 -17.382 1.00 0.00 C ATOM 0 HA PRO A 31 11.273 -10.825 -18.569 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.089 -8.198 -18.954 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.721 -8.794 -17.348 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.404 -8.476 -18.680 1.00 0.00 H new ATOM 0 HG3 PRO A 31 13.938 -8.082 -17.037 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.285 -10.374 -17.626 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.137 -10.302 -16.303 1.00 0.00 H new ATOM 429 N ASN A 32 13.612 -10.358 -20.767 1.00 0.00 N ATOM 430 CA ASN A 32 13.874 -10.351 -22.201 1.00 0.00 C ATOM 431 C ASN A 32 13.146 -11.499 -22.894 1.00 0.00 C ATOM 432 O ASN A 32 12.394 -11.287 -23.844 1.00 0.00 O ATOM 433 CB ASN A 32 15.378 -10.452 -22.466 1.00 0.00 C ATOM 434 CG ASN A 32 16.105 -9.154 -22.175 1.00 0.00 C ATOM 435 OD1 ASN A 32 15.513 -8.076 -22.212 1.00 0.00 O ATOM 436 ND2 ASN A 32 17.397 -9.253 -21.882 1.00 0.00 N ATOM 0 H ASN A 32 14.450 -10.366 -20.185 1.00 0.00 H new ATOM 0 HA ASN A 32 13.502 -9.411 -22.608 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.800 -11.247 -21.851 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.543 -10.732 -23.506 1.00 0.00 H new ATOM 0 HD21 ASN A 32 17.939 -8.414 -21.676 1.00 0.00 H new ATOM 0 HD22 ASN A 32 17.847 -10.168 -21.863 1.00 0.00 H new ATOM 443 N ASN A 33 13.376 -12.715 -22.410 1.00 0.00 N ATOM 444 CA ASN A 33 12.741 -13.898 -22.982 1.00 0.00 C ATOM 445 C ASN A 33 12.474 -14.946 -21.906 1.00 0.00 C ATOM 446 O ASN A 33 13.153 -15.970 -21.819 1.00 0.00 O ATOM 447 CB ASN A 33 13.623 -14.493 -24.082 1.00 0.00 C ATOM 448 CG ASN A 33 12.837 -15.362 -25.045 1.00 0.00 C ATOM 449 OD1 ASN A 33 11.754 -14.987 -25.494 1.00 0.00 O ATOM 450 ND2 ASN A 33 13.382 -16.529 -25.367 1.00 0.00 N ATOM 0 H ASN A 33 13.997 -12.908 -21.624 1.00 0.00 H new ATOM 0 HA ASN A 33 11.787 -13.596 -23.414 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.104 -13.686 -24.635 1.00 0.00 H new ATOM 0 HB3 ASN A 33 14.417 -15.085 -23.627 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.901 -17.156 -26.011 1.00 0.00 H new ATOM 0 HD22 ASN A 33 14.282 -16.798 -24.970 1.00 0.00 H new ATOM 457 N PRO A 34 11.461 -14.687 -21.066 1.00 0.00 N ATOM 458 CA PRO A 34 11.080 -15.596 -19.981 1.00 0.00 C ATOM 459 C PRO A 34 10.450 -16.884 -20.499 1.00 0.00 C ATOM 460 O PRO A 34 9.756 -16.883 -21.516 1.00 0.00 O ATOM 461 CB PRO A 34 10.058 -14.785 -19.181 1.00 0.00 C ATOM 462 CG PRO A 34 9.491 -13.817 -20.162 1.00 0.00 C ATOM 463 CD PRO A 34 10.610 -13.486 -21.111 1.00 0.00 C ATOM 0 HA PRO A 34 11.942 -15.916 -19.396 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.282 -15.427 -18.764 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.529 -14.270 -18.344 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.644 -14.251 -20.693 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.127 -12.921 -19.660 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.239 -13.293 -22.118 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.154 -12.596 -20.796 1.00 0.00 H new ATOM 471 N LYS A 35 10.695 -17.983 -19.794 1.00 0.00 N ATOM 472 CA LYS A 35 10.150 -19.279 -20.181 1.00 0.00 C ATOM 473 C LYS A 35 8.629 -19.288 -20.061 1.00 0.00 C ATOM 474 O LYS A 35 8.013 -18.259 -19.784 1.00 0.00 O ATOM 475 CB LYS A 35 10.747 -20.387 -19.310 1.00 0.00 C ATOM 476 CG LYS A 35 12.256 -20.513 -19.436 1.00 0.00 C ATOM 477 CD LYS A 35 12.657 -21.073 -20.790 1.00 0.00 C ATOM 478 CE LYS A 35 12.608 -22.593 -20.802 1.00 0.00 C ATOM 479 NZ LYS A 35 13.376 -23.164 -21.942 1.00 0.00 N ATOM 0 H LYS A 35 11.268 -18.002 -18.951 1.00 0.00 H new ATOM 0 HA LYS A 35 10.416 -19.460 -21.222 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.493 -20.195 -18.268 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.288 -21.338 -19.580 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.717 -19.535 -19.295 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.635 -21.161 -18.646 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.991 -20.681 -21.559 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.664 -20.739 -21.039 1.00 0.00 H new ATOM 0 HE2 LYS A 35 13.011 -22.977 -19.865 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.571 -22.922 -20.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.318 -24.202 -21.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.976 -22.818 -22.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.371 -22.871 -21.871 1.00 0.00 H new ATOM 493 N ALA A 36 8.031 -20.456 -20.269 1.00 0.00 N ATOM 494 CA ALA A 36 6.583 -20.598 -20.181 1.00 0.00 C ATOM 495 C ALA A 36 6.054 -20.031 -18.868 1.00 0.00 C ATOM 496 O ALA A 36 6.225 -20.631 -17.806 1.00 0.00 O ATOM 497 CB ALA A 36 6.187 -22.061 -20.323 1.00 0.00 C ATOM 0 H ALA A 36 8.526 -21.317 -20.500 1.00 0.00 H new ATOM 0 HA ALA A 36 6.137 -20.030 -20.998 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.103 -22.153 -20.255 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.523 -22.437 -21.289 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.651 -22.642 -19.526 1.00 0.00 H new ATOM 503 N CYS A 37 5.412 -18.870 -18.946 1.00 0.00 N ATOM 504 CA CYS A 37 4.859 -18.220 -17.764 1.00 0.00 C ATOM 505 C CYS A 37 3.542 -17.524 -18.092 1.00 0.00 C ATOM 506 O CYS A 37 3.250 -17.204 -19.245 1.00 0.00 O ATOM 507 CB CYS A 37 5.857 -17.207 -17.200 1.00 0.00 C ATOM 508 SG CYS A 37 7.182 -17.950 -16.193 1.00 0.00 S ATOM 0 H CYS A 37 5.262 -18.360 -19.816 1.00 0.00 H new ATOM 0 HA CYS A 37 4.667 -18.987 -17.014 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.308 -16.658 -18.027 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.317 -16.481 -16.592 1.00 0.00 H new ATOM 513 N PRO A 38 2.726 -17.282 -17.055 1.00 0.00 N ATOM 514 CA PRO A 38 1.426 -16.621 -17.208 1.00 0.00 C ATOM 515 C PRO A 38 1.566 -15.146 -17.568 1.00 0.00 C ATOM 516 O PRO A 38 2.652 -14.575 -17.477 1.00 0.00 O ATOM 517 CB PRO A 38 0.786 -16.776 -15.826 1.00 0.00 C ATOM 518 CG PRO A 38 1.935 -16.914 -14.889 1.00 0.00 C ATOM 519 CD PRO A 38 3.009 -17.636 -15.654 1.00 0.00 C ATOM 0 HA PRO A 38 0.839 -17.056 -18.016 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.172 -15.911 -15.575 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.136 -17.650 -15.787 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.284 -15.938 -14.553 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.647 -17.473 -13.999 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.005 -17.313 -15.351 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.961 -18.713 -15.494 1.00 0.00 H new ATOM 527 N ARG A 39 0.459 -14.535 -17.978 1.00 0.00 N ATOM 528 CA ARG A 39 0.458 -13.126 -18.352 1.00 0.00 C ATOM 529 C ARG A 39 -0.356 -12.300 -17.361 1.00 0.00 C ATOM 530 O ARG A 39 -0.014 -11.156 -17.062 1.00 0.00 O ATOM 531 CB ARG A 39 -0.107 -12.952 -19.763 1.00 0.00 C ATOM 532 CG ARG A 39 0.871 -13.332 -20.862 1.00 0.00 C ATOM 533 CD ARG A 39 2.111 -12.453 -20.834 1.00 0.00 C ATOM 534 NE ARG A 39 1.774 -11.035 -20.737 1.00 0.00 N ATOM 535 CZ ARG A 39 2.660 -10.087 -20.454 1.00 0.00 C ATOM 536 NH1 ARG A 39 3.930 -10.404 -20.240 1.00 0.00 N ATOM 537 NH2 ARG A 39 2.277 -8.818 -20.383 1.00 0.00 N ATOM 0 H ARG A 39 -0.448 -14.994 -18.060 1.00 0.00 H new ATOM 0 HA ARG A 39 1.488 -12.771 -18.334 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.006 -13.560 -19.863 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.408 -11.913 -19.899 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.162 -14.376 -20.747 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.382 -13.242 -21.832 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.737 -12.736 -19.988 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.698 -12.625 -21.736 1.00 0.00 H new ATOM 0 HE ARG A 39 0.805 -10.758 -20.895 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.228 -11.378 -20.293 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.608 -9.674 -20.023 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.301 -8.570 -20.546 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.959 -8.091 -20.166 1.00 0.00 H new ATOM 551 N ASN A 40 -1.435 -12.887 -16.855 1.00 0.00 N ATOM 552 CA ASN A 40 -2.299 -12.206 -15.898 1.00 0.00 C ATOM 553 C ASN A 40 -1.491 -11.673 -14.719 1.00 0.00 C ATOM 554 O ASN A 40 -0.298 -11.951 -14.593 1.00 0.00 O ATOM 555 CB ASN A 40 -3.389 -13.155 -15.396 1.00 0.00 C ATOM 556 CG ASN A 40 -4.628 -12.417 -14.926 1.00 0.00 C ATOM 557 OD1 ASN A 40 -5.060 -12.572 -13.784 1.00 0.00 O ATOM 558 ND2 ASN A 40 -5.205 -11.609 -15.808 1.00 0.00 N ATOM 0 H ASN A 40 -1.732 -13.834 -17.092 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.767 -11.363 -16.406 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -3.662 -13.845 -16.194 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -2.995 -13.756 -14.576 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.042 -11.086 -15.549 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.812 -11.512 -16.744 1.00 0.00 H new ATOM 565 N CYS A 41 -2.149 -10.906 -13.856 1.00 0.00 N ATOM 566 CA CYS A 41 -1.493 -10.333 -12.686 1.00 0.00 C ATOM 567 C CYS A 41 -1.558 -11.294 -11.502 1.00 0.00 C ATOM 568 O CYS A 41 -2.537 -12.021 -11.332 1.00 0.00 O ATOM 569 CB CYS A 41 -2.144 -9.001 -12.312 1.00 0.00 C ATOM 570 SG CYS A 41 -0.956 -7.659 -11.984 1.00 0.00 S ATOM 0 H CYS A 41 -3.137 -10.667 -13.945 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.446 -10.160 -12.935 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.809 -8.694 -13.120 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.764 -9.147 -11.427 1.00 0.00 H new ATOM 575 N ASP A 42 -0.509 -11.291 -10.688 1.00 0.00 N ATOM 576 CA ASP A 42 -0.446 -12.161 -9.519 1.00 0.00 C ATOM 577 C ASP A 42 -0.581 -11.352 -8.232 1.00 0.00 C ATOM 578 O ASP A 42 0.406 -10.939 -7.623 1.00 0.00 O ATOM 579 CB ASP A 42 0.869 -12.943 -9.508 1.00 0.00 C ATOM 580 CG ASP A 42 0.772 -14.227 -8.709 1.00 0.00 C ATOM 581 OD1 ASP A 42 1.671 -15.083 -8.848 1.00 0.00 O ATOM 582 OD2 ASP A 42 -0.203 -14.377 -7.943 1.00 0.00 O ATOM 0 H ASP A 42 0.310 -10.696 -10.816 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.277 -12.864 -9.575 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.158 -13.177 -10.533 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.657 -12.317 -9.090 1.00 0.00 H new ATOM 587 N PRO A 43 -1.832 -11.119 -7.808 1.00 0.00 N ATOM 588 CA PRO A 43 -2.126 -10.357 -6.591 1.00 0.00 C ATOM 589 C PRO A 43 -1.734 -11.113 -5.326 1.00 0.00 C ATOM 590 O PRO A 43 -1.783 -10.567 -4.225 1.00 0.00 O ATOM 591 CB PRO A 43 -3.644 -10.166 -6.650 1.00 0.00 C ATOM 592 CG PRO A 43 -4.137 -11.302 -7.478 1.00 0.00 C ATOM 593 CD PRO A 43 -3.056 -11.581 -8.485 1.00 0.00 C ATOM 0 HA PRO A 43 -1.566 -9.423 -6.550 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.084 -10.183 -5.653 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.905 -9.207 -7.098 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.331 -12.179 -6.861 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.074 -11.046 -7.972 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.002 -12.641 -8.734 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.227 -11.043 -9.418 1.00 0.00 H new ATOM 601 N ASN A 44 -1.344 -12.373 -5.491 1.00 0.00 N ATOM 602 CA ASN A 44 -0.944 -13.204 -4.362 1.00 0.00 C ATOM 603 C ASN A 44 0.369 -12.710 -3.762 1.00 0.00 C ATOM 604 O ASN A 44 0.606 -12.849 -2.562 1.00 0.00 O ATOM 605 CB ASN A 44 -0.800 -14.663 -4.800 1.00 0.00 C ATOM 606 CG ASN A 44 -2.064 -15.200 -5.443 1.00 0.00 C ATOM 607 OD1 ASN A 44 -2.503 -14.707 -6.483 1.00 0.00 O ATOM 608 ND2 ASN A 44 -2.656 -16.216 -4.826 1.00 0.00 N ATOM 0 H ASN A 44 -1.297 -12.841 -6.396 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.721 -13.136 -3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.027 -14.748 -5.504 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.547 -15.276 -3.935 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.510 -16.619 -5.212 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.257 -16.593 -3.966 1.00 0.00 H new ATOM 615 N ILE A 45 1.218 -12.132 -4.605 1.00 0.00 N ATOM 616 CA ILE A 45 2.506 -11.616 -4.158 1.00 0.00 C ATOM 617 C ILE A 45 2.372 -10.196 -3.618 1.00 0.00 C ATOM 618 O ILE A 45 1.886 -9.302 -4.310 1.00 0.00 O ATOM 619 CB ILE A 45 3.542 -11.624 -5.297 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.878 -13.062 -5.700 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.800 -10.879 -4.875 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.250 -13.484 -7.010 1.00 0.00 C ATOM 0 H ILE A 45 1.037 -12.009 -5.601 1.00 0.00 H new ATOM 0 HA ILE A 45 2.850 -12.275 -3.361 1.00 0.00 H new ATOM 0 HB ILE A 45 3.114 -11.115 -6.161 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.960 -13.166 -5.775 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.546 -13.739 -4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.523 -10.894 -5.691 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.547 -9.847 -4.632 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.232 -11.362 -3.999 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.530 -14.513 -7.233 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.165 -13.412 -6.933 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.601 -12.831 -7.809 1.00 0.00 H new ATOM 634 N ALA A 46 2.808 -9.996 -2.379 1.00 0.00 N ATOM 635 CA ALA A 46 2.740 -8.684 -1.747 1.00 0.00 C ATOM 636 C ALA A 46 3.734 -7.718 -2.382 1.00 0.00 C ATOM 637 O ALA A 46 3.373 -6.608 -2.773 1.00 0.00 O ATOM 638 CB ALA A 46 2.998 -8.804 -0.253 1.00 0.00 C ATOM 0 H ALA A 46 3.212 -10.726 -1.793 1.00 0.00 H new ATOM 0 HA ALA A 46 1.737 -8.285 -1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.944 -7.817 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.246 -9.454 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.989 -9.227 -0.088 1.00 0.00 H new ATOM 644 N TYR A 47 4.988 -8.146 -2.480 1.00 0.00 N ATOM 645 CA TYR A 47 6.035 -7.317 -3.065 1.00 0.00 C ATOM 646 C TYR A 47 7.287 -8.141 -3.350 1.00 0.00 C ATOM 647 O TYR A 47 7.420 -9.272 -2.881 1.00 0.00 O ATOM 648 CB TYR A 47 6.378 -6.157 -2.129 1.00 0.00 C ATOM 649 CG TYR A 47 6.695 -6.591 -0.716 1.00 0.00 C ATOM 650 CD1 TYR A 47 7.856 -7.300 -0.431 1.00 0.00 C ATOM 651 CD2 TYR A 47 5.834 -6.295 0.333 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.150 -7.700 0.858 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.121 -6.689 1.626 1.00 0.00 C ATOM 654 CZ TYR A 47 7.280 -7.392 1.883 1.00 0.00 C ATOM 655 OH TYR A 47 7.568 -7.788 3.169 1.00 0.00 O ATOM 0 H TYR A 47 5.304 -9.062 -2.162 1.00 0.00 H new ATOM 0 HA TYR A 47 5.662 -6.917 -4.008 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.233 -5.615 -2.534 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.540 -5.460 -2.106 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.540 -7.542 -1.231 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.924 -5.747 0.135 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.056 -8.251 1.062 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.442 -6.448 2.431 1.00 0.00 H new ATOM 0 HH TYR A 47 6.854 -7.491 3.770 1.00 0.00 H new ATOM 665 N SER A 48 8.203 -7.566 -4.122 1.00 0.00 N ATOM 666 CA SER A 48 9.444 -8.247 -4.474 1.00 0.00 C ATOM 667 C SER A 48 10.594 -7.771 -3.591 1.00 0.00 C ATOM 668 O SER A 48 10.609 -6.627 -3.134 1.00 0.00 O ATOM 669 CB SER A 48 9.783 -8.006 -5.946 1.00 0.00 C ATOM 670 OG SER A 48 10.759 -6.988 -6.085 1.00 0.00 O ATOM 0 H SER A 48 8.110 -6.630 -4.516 1.00 0.00 H new ATOM 0 HA SER A 48 9.302 -9.315 -4.312 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.150 -8.930 -6.394 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.880 -7.725 -6.489 1.00 0.00 H new ATOM 0 HG SER A 48 11.634 -7.395 -6.253 1.00 0.00 H new ATOM 676 N LEU A 49 11.555 -8.657 -3.354 1.00 0.00 N ATOM 677 CA LEU A 49 12.710 -8.330 -2.526 1.00 0.00 C ATOM 678 C LEU A 49 14.011 -8.583 -3.281 1.00 0.00 C ATOM 679 O LEU A 49 14.469 -9.721 -3.387 1.00 0.00 O ATOM 680 CB LEU A 49 12.687 -9.153 -1.236 1.00 0.00 C ATOM 681 CG LEU A 49 11.486 -8.927 -0.317 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.199 -7.441 -0.169 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.263 -9.658 -0.850 1.00 0.00 C ATOM 0 H LEU A 49 11.557 -9.608 -3.724 1.00 0.00 H new ATOM 0 HA LEU A 49 12.658 -7.271 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.722 -10.209 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.595 -8.936 -0.674 1.00 0.00 H new ATOM 0 HG LEU A 49 11.725 -9.329 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.341 -7.300 0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.069 -6.943 0.258 1.00 0.00 H new ATOM 0 HD13 LEU A 49 10.980 -7.013 -1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.418 -9.486 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.022 -9.286 -1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.472 -10.726 -0.903 1.00 0.00 H new ATOM 695 N CYS A 50 14.603 -7.514 -3.803 1.00 0.00 N ATOM 696 CA CYS A 50 15.852 -7.619 -4.548 1.00 0.00 C ATOM 697 C CYS A 50 17.019 -7.067 -3.733 1.00 0.00 C ATOM 698 O CYS A 50 17.993 -6.560 -4.290 1.00 0.00 O ATOM 699 CB CYS A 50 15.743 -6.868 -5.876 1.00 0.00 C ATOM 700 SG CYS A 50 14.215 -7.217 -6.804 1.00 0.00 S ATOM 0 H CYS A 50 14.238 -6.565 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 50 16.039 -8.674 -4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 50 15.801 -5.797 -5.681 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.600 -7.125 -6.498 1.00 0.00 H new TER 705 CYS A 50