USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 163:sc= 0 (180deg=-0.0814) USER MOD Single : A 5 THR OG1 : rot 82:sc= 1.73 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.042 USER MOD Single : A 12 GLN : amide:sc= -3.99 K(o=-4,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0434) USER MOD Single : A 20 THR OG1 : rot -130:sc= -1.03 USER MOD Single : A 21 THR OG1 : rot -82:sc= 0.113 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 63:sc= 0.0519 USER MOD Single : A 26 SER OG : rot -37:sc= 0.762 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0112 USER MOD Single : A 30 HIS : no HD1:sc= -3.37 K(o=-3.4,f=-7.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.823 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 ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.540 14.503 0.063 1.00 0.00 N ATOM 2 CA ALA A 1 16.235 15.092 0.462 1.00 0.00 C ATOM 3 C ALA A 1 15.220 14.003 0.788 1.00 0.00 C ATOM 4 O ALA A 1 14.562 13.467 -0.103 1.00 0.00 O ATOM 5 CB ALA A 1 15.705 15.994 -0.642 1.00 0.00 C ATOM 0 H1 ALA A 1 18.213 15.265 -0.154 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.912 13.924 0.842 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.409 13.907 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 1 16.392 15.688 1.361 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.749 16.419 -0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.417 16.798 -0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.569 15.412 -1.554 1.00 0.00 H new ATOM 13 N MET A 2 15.097 13.681 2.072 1.00 0.00 N ATOM 14 CA MET A 2 14.160 12.655 2.517 1.00 0.00 C ATOM 15 C MET A 2 14.490 11.307 1.885 1.00 0.00 C ATOM 16 O MET A 2 15.493 11.167 1.184 1.00 0.00 O ATOM 17 CB MET A 2 12.727 13.059 2.167 1.00 0.00 C ATOM 18 CG MET A 2 12.322 14.412 2.727 1.00 0.00 C ATOM 19 SD MET A 2 11.102 15.252 1.700 1.00 0.00 S ATOM 20 CE MET A 2 11.931 16.810 1.394 1.00 0.00 C ATOM 0 H MET A 2 15.634 14.116 2.822 1.00 0.00 H new ATOM 0 HA MET A 2 14.249 12.560 3.599 1.00 0.00 H new ATOM 0 HB2 MET A 2 12.618 13.077 1.083 1.00 0.00 H new ATOM 0 HB3 MET A 2 12.042 12.299 2.544 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.917 14.279 3.730 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.207 15.041 2.821 1.00 0.00 H new ATOM 0 HE1 MET A 2 11.462 17.312 0.548 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.855 17.442 2.279 1.00 0.00 H new ATOM 0 HE3 MET A 2 12.981 16.625 1.169 1.00 0.00 H new ATOM 30 N ASP A 3 13.640 10.317 2.137 1.00 0.00 N ATOM 31 CA ASP A 3 13.841 8.979 1.593 1.00 0.00 C ATOM 32 C ASP A 3 12.565 8.461 0.938 1.00 0.00 C ATOM 33 O ASP A 3 11.534 8.314 1.594 1.00 0.00 O ATOM 34 CB ASP A 3 14.288 8.019 2.696 1.00 0.00 C ATOM 35 CG ASP A 3 13.379 8.067 3.908 1.00 0.00 C ATOM 36 OD1 ASP A 3 12.294 7.451 3.861 1.00 0.00 O ATOM 37 OD2 ASP A 3 13.752 8.721 4.905 1.00 0.00 O ATOM 0 H ASP A 3 12.805 10.416 2.715 1.00 0.00 H new ATOM 0 HA ASP A 3 14.621 9.036 0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 3 14.310 7.003 2.302 1.00 0.00 H new ATOM 0 HB3 ASP A 3 15.306 8.266 2.999 1.00 0.00 H new ATOM 42 N CYS A 4 12.642 8.185 -0.360 1.00 0.00 N ATOM 43 CA CYS A 4 11.493 7.683 -1.104 1.00 0.00 C ATOM 44 C CYS A 4 11.290 6.192 -0.851 1.00 0.00 C ATOM 45 O CYS A 4 12.216 5.395 -0.999 1.00 0.00 O ATOM 46 CB CYS A 4 11.678 7.937 -2.601 1.00 0.00 C ATOM 47 SG CYS A 4 11.506 9.685 -3.086 1.00 0.00 S ATOM 0 H CYS A 4 13.488 8.301 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 4 10.607 8.216 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.665 7.584 -2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.948 7.345 -3.152 1.00 0.00 H new ATOM 52 N THR A 5 10.072 5.823 -0.468 1.00 0.00 N ATOM 53 CA THR A 5 9.747 4.428 -0.195 1.00 0.00 C ATOM 54 C THR A 5 8.989 3.807 -1.363 1.00 0.00 C ATOM 55 O THR A 5 7.894 4.250 -1.712 1.00 0.00 O ATOM 56 CB THR A 5 8.915 4.318 1.084 1.00 0.00 C ATOM 57 OG1 THR A 5 7.715 5.062 0.968 1.00 0.00 O ATOM 58 CG2 THR A 5 9.643 4.810 2.316 1.00 0.00 C ATOM 0 H THR A 5 9.294 6.470 -0.340 1.00 0.00 H new ATOM 0 HA THR A 5 10.681 3.883 -0.061 1.00 0.00 H new ATOM 0 HB THR A 5 8.710 3.254 1.204 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.050 4.536 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.997 4.704 3.187 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.549 4.222 2.463 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.909 5.859 2.187 1.00 0.00 H new ATOM 66 N THR A 6 9.578 2.779 -1.965 1.00 0.00 N ATOM 67 CA THR A 6 8.959 2.097 -3.095 1.00 0.00 C ATOM 68 C THR A 6 8.091 0.936 -2.621 1.00 0.00 C ATOM 69 O THR A 6 8.290 0.406 -1.528 1.00 0.00 O ATOM 70 CB THR A 6 10.030 1.587 -4.060 1.00 0.00 C ATOM 71 OG1 THR A 6 11.175 1.148 -3.351 1.00 0.00 O ATOM 72 CG2 THR A 6 10.481 2.630 -5.060 1.00 0.00 C ATOM 0 H THR A 6 10.484 2.400 -1.689 1.00 0.00 H new ATOM 0 HA THR A 6 8.323 2.814 -3.615 1.00 0.00 H new ATOM 0 HB THR A 6 9.562 0.766 -4.603 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.848 0.824 -3.985 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.241 2.202 -5.714 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.629 2.954 -5.657 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.898 3.486 -4.530 1.00 0.00 H new ATOM 80 N GLY A 7 7.128 0.547 -3.449 1.00 0.00 N ATOM 81 CA GLY A 7 6.244 -0.549 -3.097 1.00 0.00 C ATOM 82 C GLY A 7 4.883 -0.433 -3.758 1.00 0.00 C ATOM 83 O GLY A 7 4.508 0.642 -4.226 1.00 0.00 O ATOM 0 H GLY A 7 6.943 0.971 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.706 -1.492 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.118 -0.576 -2.015 1.00 0.00 H new ATOM 87 N PRO A 8 4.113 -1.533 -3.811 1.00 0.00 N ATOM 88 CA PRO A 8 2.781 -1.537 -4.425 1.00 0.00 C ATOM 89 C PRO A 8 1.880 -0.445 -3.857 1.00 0.00 C ATOM 90 O PRO A 8 0.977 0.044 -4.536 1.00 0.00 O ATOM 91 CB PRO A 8 2.228 -2.921 -4.075 1.00 0.00 C ATOM 92 CG PRO A 8 3.433 -3.768 -3.856 1.00 0.00 C ATOM 93 CD PRO A 8 4.480 -2.858 -3.277 1.00 0.00 C ATOM 0 HA PRO A 8 2.827 -1.342 -5.496 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.604 -2.883 -3.182 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.609 -3.315 -4.881 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.213 -4.591 -3.177 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.775 -4.210 -4.792 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.465 -2.870 -2.187 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.483 -3.152 -3.585 1.00 0.00 H new ATOM 101 N CYS A 9 2.131 -0.069 -2.607 1.00 0.00 N ATOM 102 CA CYS A 9 1.341 0.964 -1.947 1.00 0.00 C ATOM 103 C CYS A 9 2.090 2.292 -1.926 1.00 0.00 C ATOM 104 O CYS A 9 1.975 3.066 -0.975 1.00 0.00 O ATOM 105 CB CYS A 9 0.999 0.536 -0.519 1.00 0.00 C ATOM 106 SG CYS A 9 -0.619 1.132 0.069 1.00 0.00 S ATOM 0 H CYS A 9 2.875 -0.464 -2.031 1.00 0.00 H new ATOM 0 HA CYS A 9 0.418 1.098 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.015 -0.552 -0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.775 0.901 0.154 1.00 0.00 H new ATOM 111 N CYS A 10 2.858 2.550 -2.979 1.00 0.00 N ATOM 112 CA CYS A 10 3.626 3.786 -3.080 1.00 0.00 C ATOM 113 C CYS A 10 3.815 4.192 -4.538 1.00 0.00 C ATOM 114 O CYS A 10 3.935 3.342 -5.420 1.00 0.00 O ATOM 115 CB CYS A 10 4.988 3.620 -2.405 1.00 0.00 C ATOM 116 SG CYS A 10 4.979 3.967 -0.616 1.00 0.00 S ATOM 0 H CYS A 10 2.965 1.920 -3.774 1.00 0.00 H new ATOM 0 HA CYS A 10 3.069 4.573 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.339 2.600 -2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.705 4.283 -2.889 1.00 0.00 H new ATOM 121 N ARG A 11 3.843 5.498 -4.783 1.00 0.00 N ATOM 122 CA ARG A 11 4.021 6.018 -6.134 1.00 0.00 C ATOM 123 C ARG A 11 5.495 6.286 -6.422 1.00 0.00 C ATOM 124 O ARG A 11 5.861 7.360 -6.901 1.00 0.00 O ATOM 125 CB ARG A 11 3.208 7.302 -6.319 1.00 0.00 C ATOM 126 CG ARG A 11 2.686 7.492 -7.733 1.00 0.00 C ATOM 127 CD ARG A 11 2.628 8.963 -8.112 1.00 0.00 C ATOM 128 NE ARG A 11 1.719 9.206 -9.230 1.00 0.00 N ATOM 129 CZ ARG A 11 0.395 9.269 -9.110 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.178 9.108 -7.923 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.358 9.493 -10.178 1.00 0.00 N ATOM 0 H ARG A 11 3.745 6.215 -4.064 1.00 0.00 H new ATOM 0 HA ARG A 11 3.663 5.267 -6.838 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.365 7.291 -5.628 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.829 8.157 -6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.329 6.960 -8.434 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.691 7.054 -7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.306 9.547 -7.250 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.627 9.309 -8.376 1.00 0.00 H new ATOM 0 HE ARG A 11 2.123 9.335 -10.158 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.397 8.935 -7.098 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.193 9.157 -7.836 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.077 9.617 -11.092 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.373 9.541 -10.086 1.00 0.00 H new ATOM 145 N GLN A 12 6.338 5.299 -6.124 1.00 0.00 N ATOM 146 CA GLN A 12 7.779 5.419 -6.347 1.00 0.00 C ATOM 147 C GLN A 12 8.430 6.348 -5.322 1.00 0.00 C ATOM 148 O GLN A 12 9.620 6.647 -5.416 1.00 0.00 O ATOM 149 CB GLN A 12 8.062 5.931 -7.761 1.00 0.00 C ATOM 150 CG GLN A 12 7.219 5.258 -8.833 1.00 0.00 C ATOM 151 CD GLN A 12 6.114 6.155 -9.354 1.00 0.00 C ATOM 152 OE1 GLN A 12 4.954 5.750 -9.431 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.469 7.382 -9.717 1.00 0.00 N ATOM 0 H GLN A 12 6.048 4.405 -5.727 1.00 0.00 H new ATOM 0 HA GLN A 12 8.211 4.425 -6.230 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.883 7.006 -7.792 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.116 5.777 -7.990 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.862 4.961 -9.662 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.781 4.347 -8.426 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.442 7.676 -9.636 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.768 8.030 -10.076 1.00 0.00 H new ATOM 162 N CYS A 13 7.649 6.803 -4.345 1.00 0.00 N ATOM 163 CA CYS A 13 8.161 7.695 -3.310 1.00 0.00 C ATOM 164 C CYS A 13 7.082 8.008 -2.278 1.00 0.00 C ATOM 165 O CYS A 13 7.291 7.840 -1.077 1.00 0.00 O ATOM 166 CB CYS A 13 8.676 8.993 -3.934 1.00 0.00 C ATOM 167 SG CYS A 13 9.543 10.087 -2.763 1.00 0.00 S ATOM 0 H CYS A 13 6.661 6.569 -4.249 1.00 0.00 H new ATOM 0 HA CYS A 13 8.985 7.190 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.352 8.747 -4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.835 9.535 -4.366 1.00 0.00 H new ATOM 172 N LYS A 14 5.929 8.464 -2.755 1.00 0.00 N ATOM 173 CA LYS A 14 4.817 8.802 -1.874 1.00 0.00 C ATOM 174 C LYS A 14 4.146 7.543 -1.336 1.00 0.00 C ATOM 175 O LYS A 14 4.240 6.472 -1.936 1.00 0.00 O ATOM 176 CB LYS A 14 3.793 9.662 -2.616 1.00 0.00 C ATOM 177 CG LYS A 14 4.407 10.850 -3.340 1.00 0.00 C ATOM 178 CD LYS A 14 3.366 11.916 -3.643 1.00 0.00 C ATOM 179 CE LYS A 14 3.398 13.034 -2.614 1.00 0.00 C ATOM 180 NZ LYS A 14 4.305 14.141 -3.025 1.00 0.00 N ATOM 0 H LYS A 14 5.740 8.608 -3.747 1.00 0.00 H new ATOM 0 HA LYS A 14 5.214 9.368 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.264 9.040 -3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.051 10.025 -1.904 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.201 11.279 -2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.866 10.513 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.545 12.329 -4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.374 11.464 -3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.390 13.424 -2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.725 12.635 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.299 14.883 -2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.272 13.774 -3.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.979 14.540 -3.929 1.00 0.00 H new ATOM 194 N LEU A 15 3.467 7.679 -0.201 1.00 0.00 N ATOM 195 CA LEU A 15 2.779 6.553 0.420 1.00 0.00 C ATOM 196 C LEU A 15 1.274 6.798 0.475 1.00 0.00 C ATOM 197 O LEU A 15 0.826 7.893 0.816 1.00 0.00 O ATOM 198 CB LEU A 15 3.319 6.311 1.830 1.00 0.00 C ATOM 199 CG LEU A 15 3.249 4.861 2.311 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.428 4.542 3.218 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.935 4.603 3.032 1.00 0.00 C ATOM 0 H LEU A 15 3.379 8.559 0.308 1.00 0.00 H new ATOM 0 HA LEU A 15 2.964 5.668 -0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.358 6.640 1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.762 6.936 2.528 1.00 0.00 H new ATOM 0 HG LEU A 15 3.299 4.206 1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.361 3.506 3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.359 4.688 2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.410 5.203 4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.902 3.567 3.368 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.856 5.266 3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.104 4.791 2.352 1.00 0.00 H new ATOM 213 N LYS A 16 0.500 5.772 0.138 1.00 0.00 N ATOM 214 CA LYS A 16 -0.954 5.877 0.149 1.00 0.00 C ATOM 215 C LYS A 16 -1.473 6.102 1.568 1.00 0.00 C ATOM 216 O LYS A 16 -0.825 5.719 2.542 1.00 0.00 O ATOM 217 CB LYS A 16 -1.582 4.613 -0.441 1.00 0.00 C ATOM 218 CG LYS A 16 -1.809 4.691 -1.942 1.00 0.00 C ATOM 219 CD LYS A 16 -1.941 3.308 -2.558 1.00 0.00 C ATOM 220 CE LYS A 16 -2.347 3.386 -4.021 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.777 3.769 -4.181 1.00 0.00 N ATOM 0 H LYS A 16 0.855 4.859 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.236 6.734 -0.462 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.938 3.761 -0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.535 4.426 0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.711 5.268 -2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.979 5.221 -2.409 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.993 2.778 -2.470 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.682 2.731 -2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.717 4.112 -4.534 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.174 2.421 -4.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.046 3.696 -5.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.373 3.131 -3.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.913 4.748 -3.857 1.00 0.00 H new ATOM 235 N PRO A 17 -2.654 6.729 1.702 1.00 0.00 N ATOM 236 CA PRO A 17 -3.258 7.004 3.010 1.00 0.00 C ATOM 237 C PRO A 17 -3.671 5.729 3.737 1.00 0.00 C ATOM 238 O PRO A 17 -4.113 4.763 3.115 1.00 0.00 O ATOM 239 CB PRO A 17 -4.491 7.847 2.669 1.00 0.00 C ATOM 240 CG PRO A 17 -4.809 7.505 1.255 1.00 0.00 C ATOM 241 CD PRO A 17 -3.492 7.218 0.592 1.00 0.00 C ATOM 0 HA PRO A 17 -2.559 7.503 3.681 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.325 7.612 3.330 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.285 8.912 2.782 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.469 6.639 1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.323 8.329 0.760 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.592 6.471 -0.196 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.070 8.112 0.132 1.00 0.00 H new ATOM 249 N ALA A 18 -3.524 5.733 5.058 1.00 0.00 N ATOM 250 CA ALA A 18 -3.882 4.577 5.870 1.00 0.00 C ATOM 251 C ALA A 18 -5.373 4.275 5.767 1.00 0.00 C ATOM 252 O ALA A 18 -6.211 5.109 6.109 1.00 0.00 O ATOM 253 CB ALA A 18 -3.489 4.811 7.321 1.00 0.00 C ATOM 0 H ALA A 18 -3.159 6.524 5.588 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.336 3.713 5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.762 3.940 7.917 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.413 4.972 7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.010 5.689 7.702 1.00 0.00 H new ATOM 259 N GLY A 19 -5.697 3.076 5.292 1.00 0.00 N ATOM 260 CA GLY A 19 -7.087 2.685 5.151 1.00 0.00 C ATOM 261 C GLY A 19 -7.538 2.653 3.703 1.00 0.00 C ATOM 262 O GLY A 19 -8.730 2.761 3.416 1.00 0.00 O ATOM 0 H GLY A 19 -5.021 2.369 5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.231 1.700 5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.715 3.380 5.708 1.00 0.00 H new ATOM 266 N THR A 20 -6.584 2.505 2.789 1.00 0.00 N ATOM 267 CA THR A 20 -6.892 2.460 1.364 1.00 0.00 C ATOM 268 C THR A 20 -6.329 1.193 0.728 1.00 0.00 C ATOM 269 O THR A 20 -5.154 0.868 0.902 1.00 0.00 O ATOM 270 CB THR A 20 -6.327 3.694 0.659 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.837 4.880 1.241 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.643 3.737 -0.820 1.00 0.00 C ATOM 0 H THR A 20 -5.592 2.414 3.010 1.00 0.00 H new ATOM 0 HA THR A 20 -7.976 2.452 1.251 1.00 0.00 H new ATOM 0 HB THR A 20 -5.246 3.626 0.781 1.00 0.00 H new ATOM 0 HG1 THR A 20 -7.181 5.468 0.537 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.213 4.638 -1.258 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.220 2.859 -1.308 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.724 3.745 -0.961 1.00 0.00 H new ATOM 280 N THR A 21 -7.175 0.481 -0.009 1.00 0.00 N ATOM 281 CA THR A 21 -6.762 -0.751 -0.671 1.00 0.00 C ATOM 282 C THR A 21 -5.623 -0.488 -1.651 1.00 0.00 C ATOM 283 O THR A 21 -5.450 0.632 -2.131 1.00 0.00 O ATOM 284 CB THR A 21 -7.947 -1.387 -1.402 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.031 -0.478 -1.491 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.457 -2.643 -0.730 1.00 0.00 C ATOM 0 H THR A 21 -8.151 0.736 -0.163 1.00 0.00 H new ATOM 0 HA THR A 21 -6.405 -1.442 0.093 1.00 0.00 H new ATOM 0 HB THR A 21 -7.570 -1.648 -2.391 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.538 -0.491 -0.653 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.297 -3.044 -1.298 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.659 -3.384 -0.690 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.784 -2.407 0.283 1.00 0.00 H new ATOM 294 N CYS A 22 -4.850 -1.529 -1.944 1.00 0.00 N ATOM 295 CA CYS A 22 -3.727 -1.410 -2.867 1.00 0.00 C ATOM 296 C CYS A 22 -3.751 -2.527 -3.906 1.00 0.00 C ATOM 297 O CYS A 22 -3.539 -2.284 -5.095 1.00 0.00 O ATOM 298 CB CYS A 22 -2.404 -1.439 -2.100 1.00 0.00 C ATOM 299 SG CYS A 22 -2.238 -2.844 -0.952 1.00 0.00 S ATOM 0 H CYS A 22 -4.981 -2.463 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.818 -0.456 -3.386 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.582 -1.470 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.302 -0.511 -1.538 1.00 0.00 H new ATOM 304 N TRP A 23 -4.006 -3.750 -3.453 1.00 0.00 N ATOM 305 CA TRP A 23 -4.052 -4.901 -4.348 1.00 0.00 C ATOM 306 C TRP A 23 -5.286 -4.849 -5.243 1.00 0.00 C ATOM 307 O TRP A 23 -5.189 -4.557 -6.435 1.00 0.00 O ATOM 308 CB TRP A 23 -4.036 -6.204 -3.544 1.00 0.00 C ATOM 309 CG TRP A 23 -3.319 -7.321 -4.237 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.281 -7.207 -5.116 1.00 0.00 C ATOM 311 CD2 TRP A 23 -3.587 -8.722 -4.111 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.886 -8.452 -5.544 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.673 -9.398 -4.941 1.00 0.00 C ATOM 314 CE3 TRP A 23 -4.511 -9.471 -3.376 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.657 -10.786 -5.056 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -4.493 -10.848 -3.491 1.00 0.00 C ATOM 317 CH2 TRP A 23 -3.572 -11.493 -4.325 1.00 0.00 C ATOM 0 H TRP A 23 -4.184 -3.970 -2.473 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.168 -4.869 -4.984 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.563 -6.021 -2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.062 -6.511 -3.342 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.835 -6.275 -5.429 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.131 -8.641 -6.203 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.226 -8.982 -2.730 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.948 -11.286 -5.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.202 -11.437 -2.928 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.584 -12.571 -4.393 1.00 0.00 H new ATOM 328 N LYS A 24 -6.445 -5.134 -4.658 1.00 0.00 N ATOM 329 CA LYS A 24 -7.708 -5.122 -5.394 1.00 0.00 C ATOM 330 C LYS A 24 -7.574 -5.833 -6.740 1.00 0.00 C ATOM 331 O LYS A 24 -7.204 -5.219 -7.741 1.00 0.00 O ATOM 332 CB LYS A 24 -8.179 -3.683 -5.611 1.00 0.00 C ATOM 333 CG LYS A 24 -9.671 -3.566 -5.878 1.00 0.00 C ATOM 334 CD LYS A 24 -9.984 -2.382 -6.779 1.00 0.00 C ATOM 335 CE LYS A 24 -11.121 -2.697 -7.737 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.966 -1.986 -9.036 1.00 0.00 N ATOM 0 H LYS A 24 -6.537 -5.377 -3.672 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.447 -5.658 -4.798 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.928 -3.091 -4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.633 -3.253 -6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.032 -4.484 -6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.203 -3.457 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.250 -1.519 -6.168 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.094 -2.109 -7.346 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.159 -3.772 -7.914 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.069 -2.415 -7.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.761 -2.227 -9.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.955 -0.959 -8.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.073 -2.274 -9.485 1.00 0.00 H new ATOM 350 N THR A 25 -7.878 -7.127 -6.758 1.00 0.00 N ATOM 351 CA THR A 25 -7.790 -7.912 -7.985 1.00 0.00 C ATOM 352 C THR A 25 -9.090 -8.659 -8.252 1.00 0.00 C ATOM 353 O THR A 25 -9.104 -9.882 -8.394 1.00 0.00 O ATOM 354 CB THR A 25 -6.621 -8.897 -7.906 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.723 -9.703 -6.747 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.269 -8.219 -7.877 1.00 0.00 C ATOM 0 H THR A 25 -8.186 -7.653 -5.940 1.00 0.00 H new ATOM 0 HA THR A 25 -7.617 -7.224 -8.813 1.00 0.00 H new ATOM 0 HB THR A 25 -6.688 -9.499 -8.812 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.539 -10.244 -6.795 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.485 -8.974 -7.821 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.139 -7.627 -8.783 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.208 -7.567 -7.006 1.00 0.00 H new ATOM 364 N SER A 26 -10.180 -7.905 -8.327 1.00 0.00 N ATOM 365 CA SER A 26 -11.504 -8.471 -8.588 1.00 0.00 C ATOM 366 C SER A 26 -11.764 -9.724 -7.752 1.00 0.00 C ATOM 367 O SER A 26 -12.541 -10.592 -8.149 1.00 0.00 O ATOM 368 CB SER A 26 -11.650 -8.802 -10.073 1.00 0.00 C ATOM 369 OG SER A 26 -11.054 -10.051 -10.379 1.00 0.00 O ATOM 0 H SER A 26 -10.175 -6.892 -8.210 1.00 0.00 H new ATOM 0 HA SER A 26 -12.242 -7.721 -8.304 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.706 -8.824 -10.342 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.185 -8.018 -10.671 1.00 0.00 H new ATOM 0 HG SER A 26 -10.236 -10.161 -9.851 1.00 0.00 H new ATOM 375 N VAL A 27 -11.116 -9.812 -6.594 1.00 0.00 N ATOM 376 CA VAL A 27 -11.285 -10.960 -5.709 1.00 0.00 C ATOM 377 C VAL A 27 -10.931 -10.597 -4.273 1.00 0.00 C ATOM 378 O VAL A 27 -11.795 -10.561 -3.397 1.00 0.00 O ATOM 379 CB VAL A 27 -10.414 -12.154 -6.155 1.00 0.00 C ATOM 380 CG1 VAL A 27 -10.649 -13.361 -5.255 1.00 0.00 C ATOM 381 CG2 VAL A 27 -10.691 -12.509 -7.609 1.00 0.00 C ATOM 0 H VAL A 27 -10.470 -9.103 -6.247 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.334 -11.249 -5.764 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.368 -11.861 -6.067 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.025 -14.190 -5.588 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.393 -13.104 -4.227 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.698 -13.653 -5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.067 -13.353 -7.903 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.741 -12.777 -7.724 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.464 -11.652 -8.243 1.00 0.00 H new ATOM 391 N SER A 28 -9.654 -10.330 -4.044 1.00 0.00 N ATOM 392 CA SER A 28 -9.171 -9.970 -2.716 1.00 0.00 C ATOM 393 C SER A 28 -8.392 -8.660 -2.758 1.00 0.00 C ATOM 394 O SER A 28 -7.736 -8.348 -3.752 1.00 0.00 O ATOM 395 CB SER A 28 -8.288 -11.084 -2.151 1.00 0.00 C ATOM 396 OG SER A 28 -9.052 -12.007 -1.395 1.00 0.00 O ATOM 0 H SER A 28 -8.930 -10.356 -4.762 1.00 0.00 H new ATOM 0 HA SER A 28 -10.036 -9.838 -2.066 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.787 -11.604 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.509 -10.652 -1.523 1.00 0.00 H new ATOM 0 HG SER A 28 -8.465 -12.710 -1.046 1.00 0.00 H new ATOM 402 N SER A 29 -8.470 -7.896 -1.674 1.00 0.00 N ATOM 403 CA SER A 29 -7.772 -6.619 -1.589 1.00 0.00 C ATOM 404 C SER A 29 -7.181 -6.412 -0.198 1.00 0.00 C ATOM 405 O SER A 29 -7.764 -6.828 0.803 1.00 0.00 O ATOM 406 CB SER A 29 -8.725 -5.471 -1.927 1.00 0.00 C ATOM 407 OG SER A 29 -9.828 -5.930 -2.689 1.00 0.00 O ATOM 0 H SER A 29 -9.009 -8.139 -0.843 1.00 0.00 H new ATOM 0 HA SER A 29 -6.956 -6.631 -2.312 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.082 -5.008 -1.007 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.190 -4.702 -2.484 1.00 0.00 H new ATOM 0 HG SER A 29 -10.422 -5.177 -2.890 1.00 0.00 H new ATOM 413 N HIS A 30 -6.021 -5.767 -0.146 1.00 0.00 N ATOM 414 CA HIS A 30 -5.350 -5.503 1.121 1.00 0.00 C ATOM 415 C HIS A 30 -5.686 -4.105 1.631 1.00 0.00 C ATOM 416 O HIS A 30 -6.576 -3.439 1.102 1.00 0.00 O ATOM 417 CB HIS A 30 -3.835 -5.650 0.961 1.00 0.00 C ATOM 418 CG HIS A 30 -3.424 -6.924 0.289 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.106 -7.287 0.109 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.164 -7.923 -0.247 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.053 -8.454 -0.509 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.288 -8.861 -0.736 1.00 0.00 N ATOM 0 H HIS A 30 -5.526 -5.417 -0.966 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.703 -6.232 1.850 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.455 -4.806 0.385 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.368 -5.601 1.944 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.242 -7.973 -0.283 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.153 -8.984 -0.782 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.549 -9.731 -1.200 1.00 0.00 H new ATOM 431 N TYR A 31 -4.969 -3.666 2.660 1.00 0.00 N ATOM 432 CA TYR A 31 -5.193 -2.346 3.238 1.00 0.00 C ATOM 433 C TYR A 31 -3.882 -1.730 3.714 1.00 0.00 C ATOM 434 O TYR A 31 -3.090 -2.381 4.395 1.00 0.00 O ATOM 435 CB TYR A 31 -6.181 -2.439 4.403 1.00 0.00 C ATOM 436 CG TYR A 31 -7.600 -2.726 3.969 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.309 -3.794 4.505 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.231 -1.929 3.022 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.606 -4.059 4.110 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.528 -2.188 2.622 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.211 -3.254 3.169 1.00 0.00 C ATOM 442 OH TYR A 31 -11.503 -3.515 2.773 1.00 0.00 O ATOM 0 H TYR A 31 -4.229 -4.204 3.110 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.613 -1.704 2.464 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.853 -3.223 5.086 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.162 -1.502 4.960 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.838 -4.427 5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.699 -1.093 2.591 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.143 -4.893 4.537 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.004 -1.559 1.885 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.780 -2.854 2.105 1.00 0.00 H new ATOM 452 N CYS A 32 -3.661 -0.471 3.351 1.00 0.00 N ATOM 453 CA CYS A 32 -2.447 0.234 3.739 1.00 0.00 C ATOM 454 C CYS A 32 -2.604 0.865 5.119 1.00 0.00 C ATOM 455 O CYS A 32 -3.615 1.505 5.408 1.00 0.00 O ATOM 456 CB CYS A 32 -2.106 1.311 2.706 1.00 0.00 C ATOM 457 SG CYS A 32 -0.396 1.229 2.084 1.00 0.00 S ATOM 0 H CYS A 32 -4.308 0.082 2.788 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.632 -0.489 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.792 1.222 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.273 2.292 3.151 1.00 0.00 H new ATOM 462 N THR A 33 -1.597 0.682 5.966 1.00 0.00 N ATOM 463 CA THR A 33 -1.624 1.236 7.314 1.00 0.00 C ATOM 464 C THR A 33 -0.908 2.584 7.368 1.00 0.00 C ATOM 465 O THR A 33 -0.519 3.046 8.441 1.00 0.00 O ATOM 466 CB THR A 33 -0.976 0.263 8.301 1.00 0.00 C ATOM 467 OG1 THR A 33 0.434 0.283 8.172 1.00 0.00 O ATOM 468 CG2 THR A 33 -1.434 -1.168 8.119 1.00 0.00 C ATOM 0 H THR A 33 -0.753 0.155 5.743 1.00 0.00 H new ATOM 0 HA THR A 33 -2.666 1.389 7.594 1.00 0.00 H new ATOM 0 HB THR A 33 -1.287 0.604 9.289 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.830 -0.344 8.812 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.936 -1.805 8.850 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.513 -1.226 8.262 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.183 -1.505 7.113 1.00 0.00 H new ATOM 476 N GLY A 34 -0.736 3.212 6.206 1.00 0.00 N ATOM 477 CA GLY A 34 -0.067 4.500 6.148 1.00 0.00 C ATOM 478 C GLY A 34 1.263 4.504 6.879 1.00 0.00 C ATOM 479 O GLY A 34 1.716 5.546 7.351 1.00 0.00 O ATOM 0 H GLY A 34 -1.048 2.851 5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.096 4.773 5.105 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.716 5.262 6.580 1.00 0.00 H new ATOM 483 N ARG A 35 1.889 3.334 6.974 1.00 0.00 N ATOM 484 CA ARG A 35 3.173 3.208 7.655 1.00 0.00 C ATOM 485 C ARG A 35 4.272 2.805 6.679 1.00 0.00 C ATOM 486 O ARG A 35 5.409 3.267 6.783 1.00 0.00 O ATOM 487 CB ARG A 35 3.076 2.180 8.784 1.00 0.00 C ATOM 488 CG ARG A 35 2.623 2.772 10.108 1.00 0.00 C ATOM 489 CD ARG A 35 3.695 3.663 10.715 1.00 0.00 C ATOM 490 NE ARG A 35 3.123 4.820 11.400 1.00 0.00 N ATOM 491 CZ ARG A 35 3.817 5.909 11.722 1.00 0.00 C ATOM 492 NH1 ARG A 35 5.108 5.994 11.424 1.00 0.00 N ATOM 493 NH2 ARG A 35 3.219 6.916 12.344 1.00 0.00 N ATOM 0 H ARG A 35 1.528 2.461 6.588 1.00 0.00 H new ATOM 0 HA ARG A 35 3.427 4.180 8.077 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.380 1.394 8.490 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.050 1.709 8.920 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.711 3.350 9.957 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.380 1.968 10.803 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.292 3.083 11.419 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.370 4.004 9.930 1.00 0.00 H new ATOM 0 HE ARG A 35 2.133 4.791 11.646 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.573 5.222 10.946 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.635 6.831 11.673 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.227 6.856 12.576 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.751 7.751 12.591 1.00 0.00 H new ATOM 507 N SER A 36 3.927 1.942 5.731 1.00 0.00 N ATOM 508 CA SER A 36 4.886 1.476 4.736 1.00 0.00 C ATOM 509 C SER A 36 4.189 1.141 3.421 1.00 0.00 C ATOM 510 O SER A 36 2.971 0.970 3.379 1.00 0.00 O ATOM 511 CB SER A 36 5.636 0.249 5.256 1.00 0.00 C ATOM 512 OG SER A 36 4.866 -0.929 5.090 1.00 0.00 O ATOM 0 H SER A 36 2.991 1.551 5.630 1.00 0.00 H new ATOM 0 HA SER A 36 5.600 2.279 4.553 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.583 0.146 4.725 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.875 0.385 6.311 1.00 0.00 H new ATOM 0 HG SER A 36 5.369 -1.699 5.429 1.00 0.00 H new ATOM 518 N CYS A 37 4.971 1.047 2.351 1.00 0.00 N ATOM 519 CA CYS A 37 4.430 0.731 1.034 1.00 0.00 C ATOM 520 C CYS A 37 4.001 -0.731 0.957 1.00 0.00 C ATOM 521 O CYS A 37 3.097 -1.083 0.198 1.00 0.00 O ATOM 522 CB CYS A 37 5.468 1.027 -0.050 1.00 0.00 C ATOM 523 SG CYS A 37 6.307 2.633 0.142 1.00 0.00 S ATOM 0 H CYS A 37 5.981 1.185 2.370 1.00 0.00 H new ATOM 0 HA CYS A 37 3.553 1.357 0.870 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.217 0.235 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.979 0.999 -1.024 1.00 0.00 H new ATOM 528 N GLU A 38 4.654 -1.578 1.746 1.00 0.00 N ATOM 529 CA GLU A 38 4.338 -3.002 1.765 1.00 0.00 C ATOM 530 C GLU A 38 2.898 -3.235 2.209 1.00 0.00 C ATOM 531 O GLU A 38 2.479 -2.763 3.266 1.00 0.00 O ATOM 532 CB GLU A 38 5.297 -3.745 2.696 1.00 0.00 C ATOM 533 CG GLU A 38 6.763 -3.545 2.346 1.00 0.00 C ATOM 534 CD GLU A 38 7.605 -4.770 2.641 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.161 -4.855 3.756 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.709 -5.646 1.756 1.00 0.00 O ATOM 0 H GLU A 38 5.404 -1.304 2.380 1.00 0.00 H new ATOM 0 HA GLU A 38 4.453 -3.387 0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.128 -3.411 3.720 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.067 -4.810 2.666 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.849 -3.295 1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.154 -2.696 2.907 1.00 0.00 H new ATOM 543 N CYS A 39 2.144 -3.966 1.394 1.00 0.00 N ATOM 544 CA CYS A 39 0.750 -4.263 1.703 1.00 0.00 C ATOM 545 C CYS A 39 0.640 -5.516 2.568 1.00 0.00 C ATOM 546 O CYS A 39 1.458 -6.430 2.458 1.00 0.00 O ATOM 547 CB CYS A 39 -0.052 -4.446 0.414 1.00 0.00 C ATOM 548 SG CYS A 39 -0.247 -2.921 -0.564 1.00 0.00 S ATOM 0 H CYS A 39 2.475 -4.363 0.515 1.00 0.00 H new ATOM 0 HA CYS A 39 0.340 -3.421 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.438 -5.200 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.040 -4.833 0.665 1.00 0.00 H new ATOM 553 N PRO A 40 -0.378 -5.577 3.444 1.00 0.00 N ATOM 554 CA PRO A 40 -0.591 -6.726 4.329 1.00 0.00 C ATOM 555 C PRO A 40 -1.066 -7.961 3.570 1.00 0.00 C ATOM 556 O PRO A 40 -1.851 -7.859 2.627 1.00 0.00 O ATOM 557 CB PRO A 40 -1.677 -6.239 5.290 1.00 0.00 C ATOM 558 CG PRO A 40 -2.417 -5.198 4.525 1.00 0.00 C ATOM 559 CD PRO A 40 -1.400 -4.531 3.640 1.00 0.00 C ATOM 0 HA PRO A 40 0.329 -7.033 4.826 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.336 -7.054 5.589 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.244 -5.828 6.202 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.217 -5.644 3.933 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.882 -4.477 5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.837 -4.214 2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.980 -3.642 4.110 1.00 0.00 H new ATOM 567 N SER A 41 -0.585 -9.127 3.988 1.00 0.00 N ATOM 568 CA SER A 41 -0.960 -10.382 3.347 1.00 0.00 C ATOM 569 C SER A 41 -2.067 -11.082 4.130 1.00 0.00 C ATOM 570 O SER A 41 -2.097 -12.310 4.219 1.00 0.00 O ATOM 571 CB SER A 41 0.256 -11.302 3.228 1.00 0.00 C ATOM 572 OG SER A 41 0.728 -11.694 4.506 1.00 0.00 O ATOM 0 H SER A 41 0.065 -9.229 4.767 1.00 0.00 H new ATOM 0 HA SER A 41 -1.333 -10.154 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.009 -12.186 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.051 -10.791 2.685 1.00 0.00 H new ATOM 0 HG SER A 41 1.504 -12.283 4.402 1.00 0.00 H new ATOM 578 N TYR A 42 -2.975 -10.294 4.695 1.00 0.00 N ATOM 579 CA TYR A 42 -4.083 -10.838 5.470 1.00 0.00 C ATOM 580 C TYR A 42 -5.254 -9.859 5.508 1.00 0.00 C ATOM 581 O TYR A 42 -5.390 -9.077 6.449 1.00 0.00 O ATOM 582 CB TYR A 42 -3.627 -11.160 6.895 1.00 0.00 C ATOM 583 CG TYR A 42 -2.835 -10.048 7.544 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.375 -9.300 8.583 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.548 -9.746 7.118 1.00 0.00 C ATOM 586 CE1 TYR A 42 -2.655 -8.282 9.178 1.00 0.00 C ATOM 587 CE2 TYR A 42 -0.821 -8.730 7.709 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.378 -8.001 8.738 1.00 0.00 C ATOM 589 OH TYR A 42 -0.658 -6.989 9.329 1.00 0.00 O ATOM 0 H TYR A 42 -2.965 -9.276 4.631 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.416 -11.756 4.986 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.502 -11.376 7.507 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.019 -12.065 6.877 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.374 -9.518 8.931 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.108 -10.314 6.312 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.090 -7.709 9.984 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.179 -8.508 7.366 1.00 0.00 H new ATOM 0 HH TYR A 42 0.222 -6.922 8.903 1.00 0.00 H new ATOM 599 N PRO A 43 -6.119 -9.889 4.479 1.00 0.00 N ATOM 600 CA PRO A 43 -7.283 -9.000 4.399 1.00 0.00 C ATOM 601 C PRO A 43 -8.350 -9.350 5.431 1.00 0.00 C ATOM 602 O PRO A 43 -8.379 -10.463 5.956 1.00 0.00 O ATOM 603 CB PRO A 43 -7.811 -9.233 2.982 1.00 0.00 C ATOM 604 CG PRO A 43 -7.355 -10.605 2.628 1.00 0.00 C ATOM 605 CD PRO A 43 -6.031 -10.792 3.316 1.00 0.00 C ATOM 0 HA PRO A 43 -7.019 -7.962 4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.898 -9.156 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.416 -8.493 2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.076 -11.353 2.959 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.253 -10.716 1.548 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.880 -11.827 3.622 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.199 -10.527 2.664 1.00 0.00 H new ATOM 613 N GLY A 44 -9.226 -8.392 5.716 1.00 0.00 N ATOM 614 CA GLY A 44 -10.284 -8.619 6.683 1.00 0.00 C ATOM 615 C GLY A 44 -11.461 -7.685 6.485 1.00 0.00 C ATOM 616 O GLY A 44 -11.483 -6.613 7.124 1.00 0.00 O ATOM 617 OXT GLY A 44 -12.362 -8.026 5.689 1.00 0.00 O ATOM 0 H GLY A 44 -9.222 -7.463 5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.626 -9.651 6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.886 -8.489 7.689 1.00 0.00 H new TER 621 GLY A 44