USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 302 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 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 HIS :FLIP no HD1:sc= -0.107 F(o=-0.9,f=-0.11) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 29:sc= -1.16 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.9!) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0759) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.0135 (180deg=-0.172) USER MOD Single : A 20 THR OG1 : rot 90:sc= 0.813 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.04 USER MOD Single : A 25 THR OG1 : rot -138:sc= 1.82 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.480 15.539 -6.306 1.00 0.00 N ATOM 2 CA ALA A 1 14.782 15.701 -5.608 1.00 0.00 C ATOM 3 C ALA A 1 15.071 14.507 -4.705 1.00 0.00 C ATOM 4 O ALA A 1 14.813 14.549 -3.502 1.00 0.00 O ATOM 5 CB ALA A 1 14.790 16.988 -4.798 1.00 0.00 C ATOM 0 H1 ALA A 1 13.307 16.365 -6.914 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.504 14.678 -6.889 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.717 15.460 -5.604 1.00 0.00 H new ATOM 0 HA ALA A 1 15.567 15.754 -6.363 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.750 17.094 -4.292 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.635 17.838 -5.463 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.991 16.957 -4.057 1.00 0.00 H new ATOM 13 N MET A 2 15.607 13.442 -5.293 1.00 0.00 N ATOM 14 CA MET A 2 15.931 12.236 -4.540 1.00 0.00 C ATOM 15 C MET A 2 14.681 11.644 -3.896 1.00 0.00 C ATOM 16 O MET A 2 14.738 11.097 -2.795 1.00 0.00 O ATOM 17 CB MET A 2 16.975 12.544 -3.466 1.00 0.00 C ATOM 18 CG MET A 2 18.394 12.635 -4.005 1.00 0.00 C ATOM 19 SD MET A 2 19.578 13.175 -2.757 1.00 0.00 S ATOM 20 CE MET A 2 20.659 11.750 -2.676 1.00 0.00 C ATOM 0 H MET A 2 15.826 13.390 -6.288 1.00 0.00 H new ATOM 0 HA MET A 2 16.341 11.504 -5.235 1.00 0.00 H new ATOM 0 HB2 MET A 2 16.718 13.486 -2.981 1.00 0.00 H new ATOM 0 HB3 MET A 2 16.935 11.770 -2.700 1.00 0.00 H new ATOM 0 HG2 MET A 2 18.696 11.661 -4.389 1.00 0.00 H new ATOM 0 HG3 MET A 2 18.416 13.329 -4.845 1.00 0.00 H new ATOM 0 HE1 MET A 2 21.446 11.932 -1.944 1.00 0.00 H new ATOM 0 HE2 MET A 2 20.083 10.873 -2.380 1.00 0.00 H new ATOM 0 HE3 MET A 2 21.106 11.577 -3.655 1.00 0.00 H new ATOM 30 N ASP A 3 13.553 11.759 -4.589 1.00 0.00 N ATOM 31 CA ASP A 3 12.289 11.235 -4.085 1.00 0.00 C ATOM 32 C ASP A 3 11.918 9.936 -4.791 1.00 0.00 C ATOM 33 O ASP A 3 11.522 9.942 -5.957 1.00 0.00 O ATOM 34 CB ASP A 3 11.175 12.267 -4.271 1.00 0.00 C ATOM 35 CG ASP A 3 9.945 11.945 -3.447 1.00 0.00 C ATOM 36 OD1 ASP A 3 9.965 12.199 -2.224 1.00 0.00 O ATOM 37 OD2 ASP A 3 8.960 11.438 -4.024 1.00 0.00 O ATOM 0 H ASP A 3 13.488 12.210 -5.501 1.00 0.00 H new ATOM 0 HA ASP A 3 12.409 11.027 -3.022 1.00 0.00 H new ATOM 0 HB2 ASP A 3 11.547 13.253 -3.993 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.901 12.315 -5.325 1.00 0.00 H new ATOM 42 N CYS A 4 12.048 8.822 -4.077 1.00 0.00 N ATOM 43 CA CYS A 4 11.726 7.514 -4.636 1.00 0.00 C ATOM 44 C CYS A 4 10.818 6.729 -3.695 1.00 0.00 C ATOM 45 O CYS A 4 11.246 6.285 -2.630 1.00 0.00 O ATOM 46 CB CYS A 4 13.006 6.722 -4.906 1.00 0.00 C ATOM 47 SG CYS A 4 12.758 5.232 -5.925 1.00 0.00 S ATOM 0 H CYS A 4 12.374 8.799 -3.111 1.00 0.00 H new ATOM 0 HA CYS A 4 11.198 7.669 -5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.725 7.373 -5.403 1.00 0.00 H new ATOM 0 HB3 CYS A 4 13.447 6.428 -3.953 1.00 0.00 H new ATOM 52 N THR A 5 9.561 6.563 -4.096 1.00 0.00 N ATOM 53 CA THR A 5 8.592 5.831 -3.288 1.00 0.00 C ATOM 54 C THR A 5 8.723 4.328 -3.510 1.00 0.00 C ATOM 55 O THR A 5 8.391 3.817 -4.580 1.00 0.00 O ATOM 56 CB THR A 5 7.171 6.286 -3.623 1.00 0.00 C ATOM 57 OG1 THR A 5 6.865 6.019 -4.980 1.00 0.00 O ATOM 58 CG2 THR A 5 6.944 7.763 -3.384 1.00 0.00 C ATOM 0 H THR A 5 9.190 6.925 -4.975 1.00 0.00 H new ATOM 0 HA THR A 5 8.796 6.044 -2.239 1.00 0.00 H new ATOM 0 HB THR A 5 6.522 5.721 -2.954 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.373 5.237 -5.282 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.916 8.020 -3.641 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.123 7.993 -2.334 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.629 8.341 -4.004 1.00 0.00 H new ATOM 66 N THR A 6 9.208 3.624 -2.493 1.00 0.00 N ATOM 67 CA THR A 6 9.383 2.179 -2.577 1.00 0.00 C ATOM 68 C THR A 6 8.781 1.487 -1.358 1.00 0.00 C ATOM 69 O THR A 6 8.757 2.047 -0.262 1.00 0.00 O ATOM 70 CB THR A 6 10.867 1.829 -2.696 1.00 0.00 C ATOM 71 OG1 THR A 6 11.621 2.498 -1.700 1.00 0.00 O ATOM 72 CG2 THR A 6 11.461 2.189 -4.040 1.00 0.00 C ATOM 0 H THR A 6 9.487 4.031 -1.600 1.00 0.00 H new ATOM 0 HA THR A 6 8.862 1.826 -3.467 1.00 0.00 H new ATOM 0 HB THR A 6 10.920 0.747 -2.572 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.567 2.260 -1.791 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.516 1.914 -4.057 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.933 1.651 -4.827 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.363 3.262 -4.206 1.00 0.00 H new ATOM 80 N GLY A 7 8.297 0.265 -1.557 1.00 0.00 N ATOM 81 CA GLY A 7 7.702 -0.483 -0.465 1.00 0.00 C ATOM 82 C GLY A 7 6.580 -1.393 -0.929 1.00 0.00 C ATOM 83 O GLY A 7 6.587 -1.859 -2.068 1.00 0.00 O ATOM 0 H GLY A 7 8.306 -0.220 -2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.472 -1.080 0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.317 0.213 0.281 1.00 0.00 H new ATOM 87 N PRO A 8 5.591 -1.667 -0.060 1.00 0.00 N ATOM 88 CA PRO A 8 4.458 -2.533 -0.400 1.00 0.00 C ATOM 89 C PRO A 8 3.516 -1.884 -1.409 1.00 0.00 C ATOM 90 O PRO A 8 2.954 -2.559 -2.272 1.00 0.00 O ATOM 91 CB PRO A 8 3.749 -2.735 0.940 1.00 0.00 C ATOM 92 CG PRO A 8 4.109 -1.533 1.743 1.00 0.00 C ATOM 93 CD PRO A 8 5.501 -1.154 1.320 1.00 0.00 C ATOM 0 HA PRO A 8 4.782 -3.462 -0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.670 -2.815 0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.080 -3.651 1.429 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.410 -0.717 1.559 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.071 -1.751 2.810 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.653 -0.075 1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.254 -1.605 1.966 1.00 0.00 H new ATOM 101 N CYS A 9 3.348 -0.571 -1.295 1.00 0.00 N ATOM 102 CA CYS A 9 2.474 0.169 -2.197 1.00 0.00 C ATOM 103 C CYS A 9 3.279 0.845 -3.303 1.00 0.00 C ATOM 104 O CYS A 9 2.903 1.908 -3.796 1.00 0.00 O ATOM 105 CB CYS A 9 1.673 1.215 -1.421 1.00 0.00 C ATOM 106 SG CYS A 9 0.010 1.531 -2.097 1.00 0.00 S ATOM 0 H CYS A 9 3.806 0.003 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 9 1.784 -0.539 -2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.577 0.888 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.233 2.150 -1.409 1.00 0.00 H new ATOM 111 N CYS A 10 4.388 0.222 -3.686 1.00 0.00 N ATOM 112 CA CYS A 10 5.246 0.764 -4.734 1.00 0.00 C ATOM 113 C CYS A 10 5.802 -0.352 -5.613 1.00 0.00 C ATOM 114 O CYS A 10 6.019 -1.471 -5.148 1.00 0.00 O ATOM 115 CB CYS A 10 6.395 1.564 -4.117 1.00 0.00 C ATOM 116 SG CYS A 10 5.861 2.837 -2.929 1.00 0.00 S ATOM 0 H CYS A 10 4.714 -0.658 -3.287 1.00 0.00 H new ATOM 0 HA CYS A 10 4.644 1.426 -5.356 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.074 0.875 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.961 2.043 -4.916 1.00 0.00 H new ATOM 121 N ARG A 11 6.032 -0.039 -6.884 1.00 0.00 N ATOM 122 CA ARG A 11 6.564 -1.017 -7.825 1.00 0.00 C ATOM 123 C ARG A 11 8.087 -0.948 -7.879 1.00 0.00 C ATOM 124 O ARG A 11 8.776 -1.721 -7.213 1.00 0.00 O ATOM 125 CB ARG A 11 5.972 -0.792 -9.219 1.00 0.00 C ATOM 126 CG ARG A 11 4.574 -1.363 -9.386 1.00 0.00 C ATOM 127 CD ARG A 11 4.297 -1.744 -10.832 1.00 0.00 C ATOM 128 NE ARG A 11 3.596 -0.684 -11.552 1.00 0.00 N ATOM 129 CZ ARG A 11 2.348 -0.306 -11.286 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.660 -0.898 -10.317 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.785 0.667 -11.989 1.00 0.00 N ATOM 0 H ARG A 11 5.859 0.883 -7.285 1.00 0.00 H new ATOM 0 HA ARG A 11 6.280 -2.011 -7.479 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.945 0.278 -9.425 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.631 -1.243 -9.961 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.460 -2.240 -8.749 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.838 -0.630 -9.054 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.238 -1.963 -11.336 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.701 -2.656 -10.859 1.00 0.00 H new ATOM 0 HE ARG A 11 4.092 -0.205 -12.303 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.088 -1.647 -9.772 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.704 -0.604 -10.118 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.308 1.126 -12.734 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.828 0.956 -11.785 1.00 0.00 H new ATOM 145 N GLN A 12 8.608 -0.016 -8.670 1.00 0.00 N ATOM 146 CA GLN A 12 10.049 0.154 -8.804 1.00 0.00 C ATOM 147 C GLN A 12 10.498 1.473 -8.186 1.00 0.00 C ATOM 148 O GLN A 12 11.635 1.602 -7.732 1.00 0.00 O ATOM 149 CB GLN A 12 10.456 0.102 -10.278 1.00 0.00 C ATOM 150 CG GLN A 12 10.776 -1.299 -10.772 1.00 0.00 C ATOM 151 CD GLN A 12 12.240 -1.656 -10.605 1.00 0.00 C ATOM 152 OE1 GLN A 12 13.107 -0.782 -10.599 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.522 -2.946 -10.470 1.00 0.00 N ATOM 0 H GLN A 12 8.053 0.633 -9.228 1.00 0.00 H new ATOM 0 HA GLN A 12 10.538 -0.662 -8.272 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.650 0.516 -10.884 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.328 0.739 -10.428 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.166 -2.020 -10.228 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.504 -1.380 -11.824 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.771 -3.636 -10.481 1.00 0.00 H new ATOM 0 HE22 GLN A 12 13.490 -3.247 -10.355 1.00 0.00 H new ATOM 162 N CYS A 13 9.595 2.451 -8.170 1.00 0.00 N ATOM 163 CA CYS A 13 9.894 3.764 -7.607 1.00 0.00 C ATOM 164 C CYS A 13 8.687 4.692 -7.719 1.00 0.00 C ATOM 165 O CYS A 13 8.831 5.884 -7.991 1.00 0.00 O ATOM 166 CB CYS A 13 11.096 4.391 -8.319 1.00 0.00 C ATOM 167 SG CYS A 13 11.718 5.911 -7.530 1.00 0.00 S ATOM 0 H CYS A 13 8.649 2.358 -8.541 1.00 0.00 H new ATOM 0 HA CYS A 13 10.134 3.630 -6.552 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.903 3.659 -8.360 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.818 4.616 -9.349 1.00 0.00 H new ATOM 172 N LYS A 14 7.497 4.138 -7.509 1.00 0.00 N ATOM 173 CA LYS A 14 6.268 4.920 -7.589 1.00 0.00 C ATOM 174 C LYS A 14 5.251 4.446 -6.557 1.00 0.00 C ATOM 175 O LYS A 14 5.458 3.435 -5.886 1.00 0.00 O ATOM 176 CB LYS A 14 5.669 4.824 -8.993 1.00 0.00 C ATOM 177 CG LYS A 14 5.618 3.405 -9.538 1.00 0.00 C ATOM 178 CD LYS A 14 5.422 3.394 -11.045 1.00 0.00 C ATOM 179 CE LYS A 14 6.190 2.256 -11.698 1.00 0.00 C ATOM 180 NZ LYS A 14 7.657 2.510 -11.708 1.00 0.00 N ATOM 0 H LYS A 14 7.358 3.153 -7.283 1.00 0.00 H new ATOM 0 HA LYS A 14 6.515 5.960 -7.376 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.659 5.235 -8.977 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.254 5.444 -9.672 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.542 2.884 -9.286 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.804 2.860 -9.060 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.361 3.297 -11.274 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.753 4.345 -11.463 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.986 1.327 -11.165 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.838 2.120 -12.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.120 1.844 -12.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.838 3.484 -12.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.039 2.379 -10.749 1.00 0.00 H new ATOM 194 N LEU A 15 4.152 5.183 -6.436 1.00 0.00 N ATOM 195 CA LEU A 15 3.101 4.839 -5.485 1.00 0.00 C ATOM 196 C LEU A 15 1.887 4.260 -6.204 1.00 0.00 C ATOM 197 O LEU A 15 1.351 4.870 -7.129 1.00 0.00 O ATOM 198 CB LEU A 15 2.690 6.073 -4.678 1.00 0.00 C ATOM 199 CG LEU A 15 2.319 5.800 -3.219 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.255 4.717 -3.133 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.554 5.403 -2.423 1.00 0.00 C ATOM 0 H LEU A 15 3.966 6.022 -6.985 1.00 0.00 H new ATOM 0 HA LEU A 15 3.493 4.083 -4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.509 6.792 -4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.839 6.544 -5.171 1.00 0.00 H new ATOM 0 HG LEU A 15 1.911 6.715 -2.788 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.004 4.536 -2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.363 5.040 -3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.635 3.798 -3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.273 5.212 -1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.990 4.501 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.285 6.211 -2.458 1.00 0.00 H new ATOM 213 N LYS A 16 1.457 3.078 -5.772 1.00 0.00 N ATOM 214 CA LYS A 16 0.306 2.417 -6.375 1.00 0.00 C ATOM 215 C LYS A 16 -0.948 3.278 -6.239 1.00 0.00 C ATOM 216 O LYS A 16 -1.097 4.023 -5.271 1.00 0.00 O ATOM 217 CB LYS A 16 0.076 1.052 -5.724 1.00 0.00 C ATOM 218 CG LYS A 16 0.780 -0.089 -6.439 1.00 0.00 C ATOM 219 CD LYS A 16 2.103 -0.432 -5.773 1.00 0.00 C ATOM 220 CE LYS A 16 2.781 -1.610 -6.455 1.00 0.00 C ATOM 221 NZ LYS A 16 2.009 -2.871 -6.284 1.00 0.00 N ATOM 0 H LYS A 16 1.889 2.559 -5.007 1.00 0.00 H new ATOM 0 HA LYS A 16 0.514 2.274 -7.435 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.420 1.089 -4.690 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.994 0.847 -5.697 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.136 -0.968 -6.445 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.955 0.185 -7.479 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.762 0.436 -5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.933 -0.667 -4.722 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.897 -1.397 -7.518 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.783 -1.739 -6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.593 -3.679 -6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.745 -2.983 -5.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.149 -2.833 -6.867 1.00 0.00 H new ATOM 235 N PRO A 17 -1.871 3.185 -7.212 1.00 0.00 N ATOM 236 CA PRO A 17 -3.117 3.959 -7.196 1.00 0.00 C ATOM 237 C PRO A 17 -3.881 3.797 -5.886 1.00 0.00 C ATOM 238 O PRO A 17 -3.907 2.715 -5.301 1.00 0.00 O ATOM 239 CB PRO A 17 -3.919 3.371 -8.359 1.00 0.00 C ATOM 240 CG PRO A 17 -2.893 2.807 -9.280 1.00 0.00 C ATOM 241 CD PRO A 17 -1.773 2.320 -8.403 1.00 0.00 C ATOM 0 HA PRO A 17 -2.932 5.029 -7.289 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.608 2.600 -8.015 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.517 4.136 -8.854 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.307 1.992 -9.873 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.539 3.563 -9.981 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.892 1.267 -8.146 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.805 2.421 -8.894 1.00 0.00 H new ATOM 249 N ALA A 18 -4.503 4.880 -5.432 1.00 0.00 N ATOM 250 CA ALA A 18 -5.269 4.858 -4.192 1.00 0.00 C ATOM 251 C ALA A 18 -6.404 3.842 -4.266 1.00 0.00 C ATOM 252 O ALA A 18 -7.073 3.719 -5.291 1.00 0.00 O ATOM 253 CB ALA A 18 -5.817 6.244 -3.886 1.00 0.00 C ATOM 0 H ALA A 18 -4.491 5.784 -5.905 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.600 4.558 -3.385 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.387 6.213 -2.957 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.991 6.947 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.467 6.566 -4.700 1.00 0.00 H new ATOM 259 N GLY A 19 -6.614 3.117 -3.172 1.00 0.00 N ATOM 260 CA GLY A 19 -7.669 2.121 -3.135 1.00 0.00 C ATOM 261 C GLY A 19 -7.137 0.707 -3.260 1.00 0.00 C ATOM 262 O GLY A 19 -7.756 -0.241 -2.777 1.00 0.00 O ATOM 0 H GLY A 19 -6.073 3.201 -2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.222 2.216 -2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.374 2.313 -3.944 1.00 0.00 H new ATOM 266 N THR A 20 -5.987 0.564 -3.912 1.00 0.00 N ATOM 267 CA THR A 20 -5.372 -0.745 -4.099 1.00 0.00 C ATOM 268 C THR A 20 -5.081 -1.408 -2.757 1.00 0.00 C ATOM 269 O THR A 20 -4.498 -0.794 -1.863 1.00 0.00 O ATOM 270 CB THR A 20 -4.079 -0.612 -4.906 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.326 0.021 -6.149 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.413 -1.941 -5.192 1.00 0.00 C ATOM 0 H THR A 20 -5.463 1.338 -4.319 1.00 0.00 H new ATOM 0 HA THR A 20 -6.074 -1.373 -4.648 1.00 0.00 H new ATOM 0 HB THR A 20 -3.411 -0.015 -4.285 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.226 0.991 -6.048 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.502 -1.775 -5.767 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.164 -2.433 -4.252 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.093 -2.573 -5.763 1.00 0.00 H new ATOM 280 N THR A 21 -5.492 -2.665 -2.622 1.00 0.00 N ATOM 281 CA THR A 21 -5.276 -3.412 -1.389 1.00 0.00 C ATOM 282 C THR A 21 -3.787 -3.530 -1.077 1.00 0.00 C ATOM 283 O THR A 21 -2.944 -3.380 -1.961 1.00 0.00 O ATOM 284 CB THR A 21 -5.898 -4.805 -1.496 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.729 -5.330 -2.801 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.378 -4.825 -1.181 1.00 0.00 C ATOM 0 H THR A 21 -5.977 -3.187 -3.352 1.00 0.00 H new ATOM 0 HA THR A 21 -5.757 -2.868 -0.576 1.00 0.00 H new ATOM 0 HB THR A 21 -5.377 -5.412 -0.755 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.132 -6.222 -2.849 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.756 -5.843 -1.276 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.538 -4.472 -0.162 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.907 -4.175 -1.878 1.00 0.00 H new ATOM 294 N CYS A 22 -3.472 -3.799 0.186 1.00 0.00 N ATOM 295 CA CYS A 22 -2.085 -3.938 0.614 1.00 0.00 C ATOM 296 C CYS A 22 -1.636 -5.394 0.542 1.00 0.00 C ATOM 297 O CYS A 22 -0.779 -5.750 -0.266 1.00 0.00 O ATOM 298 CB CYS A 22 -1.915 -3.409 2.040 1.00 0.00 C ATOM 299 SG CYS A 22 -0.338 -2.544 2.329 1.00 0.00 S ATOM 0 H CYS A 22 -4.158 -3.925 0.930 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.462 -3.351 -0.061 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.737 -2.729 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.993 -4.243 2.737 1.00 0.00 H new ATOM 304 N TRP A 23 -2.222 -6.231 1.393 1.00 0.00 N ATOM 305 CA TRP A 23 -1.882 -7.649 1.425 1.00 0.00 C ATOM 306 C TRP A 23 -3.141 -8.509 1.441 1.00 0.00 C ATOM 307 O TRP A 23 -4.155 -8.133 2.029 1.00 0.00 O ATOM 308 CB TRP A 23 -1.022 -7.961 2.651 1.00 0.00 C ATOM 309 CG TRP A 23 -0.350 -9.298 2.580 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.382 -9.794 1.540 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.349 -10.312 3.592 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.839 -11.054 1.842 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.404 -11.394 3.096 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.910 -10.410 4.868 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.608 -12.558 3.833 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.706 -11.566 5.598 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.047 -12.626 5.079 1.00 0.00 C ATOM 0 H TRP A 23 -2.934 -5.952 2.069 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.315 -7.882 0.524 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.263 -7.186 2.760 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.647 -7.923 3.543 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.574 -9.272 0.614 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.409 -11.640 1.232 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.492 -9.597 5.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.188 -13.377 3.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.135 -11.653 6.585 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.188 -13.516 5.675 1.00 0.00 H new ATOM 328 N ARG A 24 -3.070 -9.666 0.791 1.00 0.00 N ATOM 329 CA ARG A 24 -4.204 -10.581 0.730 1.00 0.00 C ATOM 330 C ARG A 24 -3.793 -11.988 1.151 1.00 0.00 C ATOM 331 O ARG A 24 -2.841 -12.554 0.614 1.00 0.00 O ATOM 332 CB ARG A 24 -4.788 -10.609 -0.684 1.00 0.00 C ATOM 333 CG ARG A 24 -5.009 -9.228 -1.279 1.00 0.00 C ATOM 334 CD ARG A 24 -3.841 -8.807 -2.156 1.00 0.00 C ATOM 335 NE ARG A 24 -3.719 -9.648 -3.345 1.00 0.00 N ATOM 336 CZ ARG A 24 -4.491 -9.525 -4.422 1.00 0.00 C ATOM 337 NH1 ARG A 24 -5.440 -8.599 -4.465 1.00 0.00 N ATOM 338 NH2 ARG A 24 -4.312 -10.331 -5.461 1.00 0.00 N ATOM 0 H ARG A 24 -2.238 -9.992 0.299 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.965 -10.223 1.423 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.118 -11.172 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.738 -11.144 -0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.926 -9.227 -1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.144 -8.502 -0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.971 -7.768 -2.459 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.918 -8.858 -1.579 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.000 -10.372 -3.350 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.581 -7.976 -3.670 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.028 -8.510 -5.293 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.583 -11.044 -5.434 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.903 -10.237 -6.287 1.00 0.00 H new ATOM 352 N THR A 25 -4.516 -12.547 2.116 1.00 0.00 N ATOM 353 CA THR A 25 -4.226 -13.888 2.609 1.00 0.00 C ATOM 354 C THR A 25 -5.406 -14.444 3.400 1.00 0.00 C ATOM 355 O THR A 25 -5.227 -15.221 4.337 1.00 0.00 O ATOM 356 CB THR A 25 -2.973 -13.872 3.485 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.841 -12.627 4.148 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.697 -14.117 2.709 1.00 0.00 C ATOM 0 H THR A 25 -5.307 -12.092 2.572 1.00 0.00 H new ATOM 0 HA THR A 25 -4.051 -14.534 1.749 1.00 0.00 H new ATOM 0 HB THR A 25 -3.108 -14.686 4.197 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.902 -12.346 4.132 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.846 -14.093 3.390 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.747 -15.093 2.226 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.577 -13.342 1.951 1.00 0.00 H new ATOM 366 N SER A 26 -6.613 -14.041 3.015 1.00 0.00 N ATOM 367 CA SER A 26 -7.823 -14.499 3.687 1.00 0.00 C ATOM 368 C SER A 26 -7.804 -14.113 5.164 1.00 0.00 C ATOM 369 O SER A 26 -7.772 -14.976 6.042 1.00 0.00 O ATOM 370 CB SER A 26 -7.968 -16.015 3.543 1.00 0.00 C ATOM 371 OG SER A 26 -7.846 -16.413 2.188 1.00 0.00 O ATOM 0 H SER A 26 -6.779 -13.398 2.241 1.00 0.00 H new ATOM 0 HA SER A 26 -8.678 -14.014 3.216 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.207 -16.515 4.142 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.937 -16.329 3.932 1.00 0.00 H new ATOM 0 HG SER A 26 -7.941 -17.386 2.123 1.00 0.00 H new ATOM 377 N VAL A 27 -7.826 -12.811 5.430 1.00 0.00 N ATOM 378 CA VAL A 27 -7.812 -12.310 6.799 1.00 0.00 C ATOM 379 C VAL A 27 -7.875 -10.786 6.827 1.00 0.00 C ATOM 380 O VAL A 27 -8.541 -10.197 7.677 1.00 0.00 O ATOM 381 CB VAL A 27 -6.554 -12.780 7.557 1.00 0.00 C ATOM 382 CG1 VAL A 27 -5.294 -12.254 6.885 1.00 0.00 C ATOM 383 CG2 VAL A 27 -6.612 -12.345 9.014 1.00 0.00 C ATOM 0 H VAL A 27 -7.854 -12.084 4.715 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.695 -12.715 7.294 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.524 -13.869 7.529 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.418 -12.597 7.435 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.247 -12.624 5.861 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.314 -11.164 6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.715 -12.686 9.532 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.670 -11.258 9.067 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.492 -12.779 9.488 1.00 0.00 H new ATOM 387 N SER A 28 -7.176 -10.156 5.890 1.00 0.00 N ATOM 388 CA SER A 28 -7.151 -8.700 5.804 1.00 0.00 C ATOM 389 C SER A 28 -6.668 -8.245 4.431 1.00 0.00 C ATOM 390 O SER A 28 -5.660 -8.736 3.922 1.00 0.00 O ATOM 391 CB SER A 28 -6.248 -8.120 6.894 1.00 0.00 C ATOM 392 OG SER A 28 -6.057 -6.728 6.711 1.00 0.00 O ATOM 0 H SER A 28 -6.619 -10.630 5.179 1.00 0.00 H new ATOM 0 HA SER A 28 -8.167 -8.334 5.951 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.690 -8.304 7.873 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.283 -8.628 6.880 1.00 0.00 H new ATOM 0 HG SER A 28 -5.478 -6.381 7.421 1.00 0.00 H new ATOM 398 N SER A 29 -7.393 -7.303 3.836 1.00 0.00 N ATOM 399 CA SER A 29 -7.038 -6.782 2.522 1.00 0.00 C ATOM 400 C SER A 29 -6.465 -5.373 2.632 1.00 0.00 C ATOM 401 O SER A 29 -5.591 -4.985 1.856 1.00 0.00 O ATOM 402 CB SER A 29 -8.263 -6.776 1.605 1.00 0.00 C ATOM 403 OG SER A 29 -9.157 -7.823 1.940 1.00 0.00 O ATOM 0 H SER A 29 -8.230 -6.885 4.243 1.00 0.00 H new ATOM 0 HA SER A 29 -6.275 -7.433 2.095 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.775 -5.817 1.684 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.945 -6.883 0.568 1.00 0.00 H new ATOM 0 HG SER A 29 -9.932 -7.796 1.341 1.00 0.00 H new ATOM 409 N HIS A 30 -6.961 -4.611 3.602 1.00 0.00 N ATOM 410 CA HIS A 30 -6.498 -3.245 3.814 1.00 0.00 C ATOM 411 C HIS A 30 -6.743 -2.389 2.575 1.00 0.00 C ATOM 412 O HIS A 30 -7.331 -2.849 1.597 1.00 0.00 O ATOM 413 CB HIS A 30 -5.010 -3.238 4.168 1.00 0.00 C ATOM 414 CG HIS A 30 -4.745 -3.282 5.640 1.00 0.00 C ATOM 415 ND1 HIS A 30 -5.106 -2.433 6.632 1.00 0.00 N flip ATOM 416 CD2 HIS A 30 -4.027 -4.292 6.246 1.00 0.00 C flip ATOM 417 CE1 HIS A 30 -4.604 -2.940 7.805 1.00 0.00 C flip ATOM 418 NE2 HIS A 30 -3.958 -4.062 7.546 1.00 0.00 N flip ATOM 0 H HIS A 30 -7.684 -4.917 4.253 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.063 -2.821 4.644 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.528 -4.094 3.695 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.550 -2.342 3.751 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.589 -5.139 5.738 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.719 -2.493 8.782 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.486 -4.651 8.232 1.00 0.00 H new ATOM 427 N TYR A 31 -6.287 -1.142 2.625 1.00 0.00 N ATOM 428 CA TYR A 31 -6.457 -0.221 1.506 1.00 0.00 C ATOM 429 C TYR A 31 -5.411 0.888 1.551 1.00 0.00 C ATOM 430 O TYR A 31 -5.338 1.648 2.516 1.00 0.00 O ATOM 431 CB TYR A 31 -7.861 0.385 1.526 1.00 0.00 C ATOM 432 CG TYR A 31 -8.930 -0.545 0.999 1.00 0.00 C ATOM 433 CD1 TYR A 31 -10.136 -0.700 1.673 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.735 -1.267 -0.171 1.00 0.00 C ATOM 435 CE1 TYR A 31 -11.115 -1.549 1.195 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.710 -2.117 -0.656 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.898 -2.255 0.030 1.00 0.00 C ATOM 438 OH TYR A 31 -11.872 -3.101 -0.449 1.00 0.00 O ATOM 0 H TYR A 31 -5.797 -0.746 3.427 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.325 -0.783 0.582 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.110 0.669 2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.862 1.299 0.932 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -10.310 -0.148 2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.805 -1.162 -0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -12.046 -1.660 1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.543 -2.671 -1.568 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.562 -3.521 -1.278 1.00 0.00 H new ATOM 448 N CYS A 32 -4.603 0.974 0.499 1.00 0.00 N ATOM 449 CA CYS A 32 -3.560 1.991 0.418 1.00 0.00 C ATOM 450 C CYS A 32 -4.162 3.392 0.469 1.00 0.00 C ATOM 451 O CYS A 32 -5.173 3.668 -0.176 1.00 0.00 O ATOM 452 CB CYS A 32 -2.749 1.817 -0.868 1.00 0.00 C ATOM 453 SG CYS A 32 -1.239 0.818 -0.664 1.00 0.00 S ATOM 0 H CYS A 32 -4.650 0.353 -0.308 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.899 1.868 1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.381 1.351 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.473 2.801 -1.247 1.00 0.00 H new ATOM 458 N THR A 33 -3.533 4.273 1.240 1.00 0.00 N ATOM 459 CA THR A 33 -4.006 5.645 1.375 1.00 0.00 C ATOM 460 C THR A 33 -3.859 6.403 0.059 1.00 0.00 C ATOM 461 O THR A 33 -4.645 7.302 -0.242 1.00 0.00 O ATOM 462 CB THR A 33 -3.234 6.366 2.481 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.686 7.702 2.619 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.741 6.410 2.238 1.00 0.00 C ATOM 0 H THR A 33 -2.694 4.061 1.781 1.00 0.00 H new ATOM 0 HA THR A 33 -5.063 5.614 1.640 1.00 0.00 H new ATOM 0 HB THR A 33 -3.422 5.790 3.387 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.181 8.146 3.332 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.254 6.935 3.060 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.352 5.394 2.176 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.540 6.933 1.303 1.00 0.00 H new ATOM 472 N GLY A 34 -2.848 6.035 -0.721 1.00 0.00 N ATOM 473 CA GLY A 34 -2.617 6.691 -1.994 1.00 0.00 C ATOM 474 C GLY A 34 -1.739 7.920 -1.864 1.00 0.00 C ATOM 475 O GLY A 34 -1.841 8.851 -2.662 1.00 0.00 O ATOM 0 H GLY A 34 -2.185 5.294 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.150 5.986 -2.682 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.574 6.977 -2.430 1.00 0.00 H new ATOM 479 N ARG A 35 -0.875 7.923 -0.854 1.00 0.00 N ATOM 480 CA ARG A 35 0.024 9.048 -0.621 1.00 0.00 C ATOM 481 C ARG A 35 1.436 8.563 -0.314 1.00 0.00 C ATOM 482 O ARG A 35 2.413 9.078 -0.858 1.00 0.00 O ATOM 483 CB ARG A 35 -0.493 9.912 0.531 1.00 0.00 C ATOM 484 CG ARG A 35 0.363 11.138 0.803 1.00 0.00 C ATOM 485 CD ARG A 35 -0.483 12.324 1.235 1.00 0.00 C ATOM 486 NE ARG A 35 0.033 13.586 0.709 1.00 0.00 N ATOM 487 CZ ARG A 35 -0.483 14.777 1.001 1.00 0.00 C ATOM 488 NH1 ARG A 35 -1.529 14.875 1.812 1.00 0.00 N ATOM 489 NH2 ARG A 35 0.048 15.875 0.480 1.00 0.00 N ATOM 0 H ARG A 35 -0.778 7.160 -0.184 1.00 0.00 H new ATOM 0 HA ARG A 35 0.056 9.648 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.510 10.232 0.306 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.542 9.306 1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.093 10.908 1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.924 11.398 -0.095 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.508 12.181 0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.513 12.370 2.324 1.00 0.00 H new ATOM 0 HE ARG A 35 0.836 13.552 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.942 14.034 2.215 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.920 15.791 2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.852 15.806 -0.144 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.347 16.788 0.704 1.00 0.00 H new ATOM 503 N SER A 36 1.534 7.570 0.560 1.00 0.00 N ATOM 504 CA SER A 36 2.825 7.011 0.944 1.00 0.00 C ATOM 505 C SER A 36 2.824 5.492 0.802 1.00 0.00 C ATOM 506 O SER A 36 1.768 4.860 0.799 1.00 0.00 O ATOM 507 CB SER A 36 3.165 7.401 2.383 1.00 0.00 C ATOM 508 OG SER A 36 3.870 8.629 2.426 1.00 0.00 O ATOM 0 H SER A 36 0.734 7.134 1.018 1.00 0.00 H new ATOM 0 HA SER A 36 3.583 7.419 0.276 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.248 7.484 2.967 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.766 6.617 2.843 1.00 0.00 H new ATOM 0 HG SER A 36 4.074 8.857 3.357 1.00 0.00 H new ATOM 514 N CYS A 37 4.014 4.913 0.687 1.00 0.00 N ATOM 515 CA CYS A 37 4.152 3.468 0.546 1.00 0.00 C ATOM 516 C CYS A 37 3.845 2.758 1.861 1.00 0.00 C ATOM 517 O CYS A 37 3.442 1.595 1.870 1.00 0.00 O ATOM 518 CB CYS A 37 5.565 3.114 0.077 1.00 0.00 C ATOM 519 SG CYS A 37 5.620 1.810 -1.194 1.00 0.00 S ATOM 0 H CYS A 37 4.898 5.422 0.689 1.00 0.00 H new ATOM 0 HA CYS A 37 3.433 3.131 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.041 4.012 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.152 2.793 0.937 1.00 0.00 H new ATOM 524 N GLU A 38 4.039 3.464 2.972 1.00 0.00 N ATOM 525 CA GLU A 38 3.783 2.898 4.292 1.00 0.00 C ATOM 526 C GLU A 38 2.341 2.415 4.410 1.00 0.00 C ATOM 527 O GLU A 38 1.409 3.107 4.002 1.00 0.00 O ATOM 528 CB GLU A 38 4.076 3.935 5.379 1.00 0.00 C ATOM 529 CG GLU A 38 5.540 4.335 5.460 1.00 0.00 C ATOM 530 CD GLU A 38 5.763 5.557 6.328 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.023 5.386 7.538 1.00 0.00 O ATOM 532 OE2 GLU A 38 5.679 6.685 5.799 1.00 0.00 O ATOM 0 H GLU A 38 4.372 4.428 2.984 1.00 0.00 H new ATOM 0 HA GLU A 38 4.444 2.042 4.426 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.475 4.825 5.192 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.763 3.536 6.344 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.119 3.501 5.857 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.915 4.534 4.456 1.00 0.00 H new ATOM 539 N CYS A 39 2.167 1.223 4.971 1.00 0.00 N ATOM 540 CA CYS A 39 0.839 0.645 5.144 1.00 0.00 C ATOM 541 C CYS A 39 0.475 0.549 6.624 1.00 0.00 C ATOM 542 O CYS A 39 0.759 -0.455 7.277 1.00 0.00 O ATOM 543 CB CYS A 39 0.776 -0.742 4.501 1.00 0.00 C ATOM 544 SG CYS A 39 -0.813 -1.114 3.690 1.00 0.00 S ATOM 0 H CYS A 39 2.929 0.638 5.314 1.00 0.00 H new ATOM 0 HA CYS A 39 0.119 1.299 4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.576 -0.826 3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.966 -1.495 5.266 1.00 0.00 H new ATOM 549 N PRO A 40 -0.162 1.598 7.175 1.00 0.00 N ATOM 550 CA PRO A 40 -0.564 1.625 8.586 1.00 0.00 C ATOM 551 C PRO A 40 -1.336 0.375 8.994 1.00 0.00 C ATOM 552 O PRO A 40 -1.706 -0.442 8.150 1.00 0.00 O ATOM 553 CB PRO A 40 -1.461 2.860 8.675 1.00 0.00 C ATOM 554 CG PRO A 40 -0.990 3.749 7.577 1.00 0.00 C ATOM 555 CD PRO A 40 -0.541 2.837 6.469 1.00 0.00 C ATOM 0 HA PRO A 40 0.297 1.657 9.254 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.511 2.597 8.548 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.369 3.347 9.646 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.789 4.409 7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.172 4.386 7.914 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.338 2.660 5.747 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.300 3.258 5.918 1.00 0.00 H new ATOM 563 N SER A 41 -1.575 0.231 10.293 1.00 0.00 N ATOM 564 CA SER A 41 -2.303 -0.919 10.815 1.00 0.00 C ATOM 565 C SER A 41 -3.631 -0.489 11.430 1.00 0.00 C ATOM 566 O SER A 41 -3.809 -0.537 12.648 1.00 0.00 O ATOM 567 CB SER A 41 -1.457 -1.655 11.856 1.00 0.00 C ATOM 568 OG SER A 41 -0.305 -2.229 11.264 1.00 0.00 O ATOM 0 H SER A 41 -1.275 0.897 11.004 1.00 0.00 H new ATOM 0 HA SER A 41 -2.511 -1.594 9.985 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.158 -0.962 12.642 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.054 -2.435 12.328 1.00 0.00 H new ATOM 0 HG SER A 41 0.219 -2.692 11.950 1.00 0.00 H new ATOM 574 N TYR A 42 -4.562 -0.068 10.580 1.00 0.00 N ATOM 575 CA TYR A 42 -5.875 0.371 11.038 1.00 0.00 C ATOM 576 C TYR A 42 -6.770 0.746 9.858 1.00 0.00 C ATOM 577 O TYR A 42 -7.816 0.133 9.645 1.00 0.00 O ATOM 578 CB TYR A 42 -5.737 1.560 11.994 1.00 0.00 C ATOM 579 CG TYR A 42 -6.354 1.318 13.353 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.581 0.678 13.476 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.710 1.730 14.513 1.00 0.00 C ATOM 582 CE1 TYR A 42 -8.148 0.455 14.717 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.270 1.511 15.757 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.489 0.873 15.853 1.00 0.00 C ATOM 585 OH TYR A 42 -8.051 0.653 17.090 1.00 0.00 O ATOM 0 H TYR A 42 -4.431 -0.022 9.569 1.00 0.00 H new ATOM 0 HA TYR A 42 -6.341 -0.458 11.570 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.680 1.793 12.120 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.205 2.435 11.542 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.100 0.349 12.588 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.755 2.230 14.441 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.102 -0.044 14.796 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.756 1.838 16.649 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.459 1.007 17.786 1.00 0.00 H new ATOM 595 N PRO A 43 -6.370 1.761 9.071 1.00 0.00 N ATOM 596 CA PRO A 43 -7.147 2.209 7.909 1.00 0.00 C ATOM 597 C PRO A 43 -7.208 1.150 6.814 1.00 0.00 C ATOM 598 O PRO A 43 -6.566 1.280 5.771 1.00 0.00 O ATOM 599 CB PRO A 43 -6.386 3.445 7.419 1.00 0.00 C ATOM 600 CG PRO A 43 -5.000 3.271 7.936 1.00 0.00 C ATOM 601 CD PRO A 43 -5.137 2.549 9.247 1.00 0.00 C ATOM 0 HA PRO A 43 -8.186 2.412 8.169 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.397 3.510 6.331 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.837 4.362 7.798 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.391 2.698 7.236 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.509 4.235 8.070 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.276 1.911 9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.219 3.244 10.083 1.00 0.00 H new ATOM 609 N GLY A 44 -7.985 0.099 7.058 1.00 0.00 N ATOM 610 CA GLY A 44 -8.117 -0.969 6.085 1.00 0.00 C ATOM 611 C GLY A 44 -9.563 -1.255 5.730 1.00 0.00 C ATOM 612 O GLY A 44 -10.090 -0.710 4.760 1.00 0.00 O ATOM 0 H GLY A 44 -8.526 -0.032 7.913 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.570 -0.702 5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.657 -1.875 6.480 1.00 0.00 H new ATOM 616 N ASN A 45 -10.205 -2.112 6.516 1.00 0.00 N ATOM 617 CA ASN A 45 -11.599 -2.470 6.280 1.00 0.00 C ATOM 618 C ASN A 45 -12.363 -2.581 7.596 1.00 0.00 C ATOM 619 O ASN A 45 -11.764 -2.720 8.663 1.00 0.00 O ATOM 620 CB ASN A 45 -11.685 -3.791 5.514 1.00 0.00 C ATOM 621 CG ASN A 45 -13.112 -4.161 5.158 1.00 0.00 C ATOM 622 OD1 ASN A 45 -13.684 -5.092 5.725 1.00 0.00 O ATOM 623 ND2 ASN A 45 -13.694 -3.432 4.213 1.00 0.00 N ATOM 0 H ASN A 45 -9.782 -2.572 7.322 1.00 0.00 H new ATOM 0 HA ASN A 45 -12.055 -1.681 5.682 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.093 -3.718 4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.246 -4.586 6.116 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -14.653 -3.635 3.931 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -13.182 -2.669 3.770 1.00 0.00 H new ATOM 630 N GLY A 46 -13.687 -2.518 7.512 1.00 0.00 N ATOM 631 CA GLY A 46 -14.511 -2.613 8.703 1.00 0.00 C ATOM 632 C GLY A 46 -14.512 -1.330 9.511 1.00 0.00 C ATOM 633 O GLY A 46 -15.188 -1.290 10.561 1.00 0.00 O ATOM 634 OXT GLY A 46 -13.837 -0.365 9.095 1.00 0.00 O ATOM 0 H GLY A 46 -14.205 -2.403 6.641 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.533 -2.858 8.415 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -14.150 -3.431 9.326 1.00 0.00 H new TER 638 GLY A 46