USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=16 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+ -110:sc= 0.0577 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.147 USER MOD Single : A 6 THR OG1 : rot 39:sc= 0.129 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= -0.0717 (180deg=-0.454) USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= 0.00268 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 90:sc= -0.602 USER MOD Single : A 21 THR OG1 : rot -73:sc= 0.399 USER MOD Single : A 25 THR OG1 : rot 134:sc= 0.557 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 38:sc= 0.759 USER MOD Single : A 29 SER OG : rot 92:sc= 1.16 USER MOD Single : A 30 HIS : no HD1:sc= -0.716 K(o=-0.72,f=-0.064) 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 28:sc= 0.00868 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 -15.145 12.745 -4.169 1.00 0.00 N ATOM 2 CA ALA A 1 -14.929 12.863 -2.703 1.00 0.00 C ATOM 3 C ALA A 1 -13.769 13.803 -2.395 1.00 0.00 C ATOM 4 O ALA A 1 -12.894 14.021 -3.232 1.00 0.00 O ATOM 5 CB ALA A 1 -14.672 11.492 -2.096 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.034 13.218 -4.428 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.354 13.194 -4.674 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.198 11.740 -4.432 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.832 13.282 -2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.515 11.593 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.531 10.847 -2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.785 11.053 -2.552 1.00 0.00 H new ATOM 13 N MET A 2 -13.769 14.357 -1.187 1.00 0.00 N ATOM 14 CA MET A 2 -12.716 15.275 -0.767 1.00 0.00 C ATOM 15 C MET A 2 -11.550 14.515 -0.141 1.00 0.00 C ATOM 16 O MET A 2 -10.398 14.692 -0.535 1.00 0.00 O ATOM 17 CB MET A 2 -13.268 16.296 0.229 1.00 0.00 C ATOM 18 CG MET A 2 -13.925 17.497 -0.433 1.00 0.00 C ATOM 19 SD MET A 2 -15.242 18.209 0.572 1.00 0.00 S ATOM 20 CE MET A 2 -16.569 18.303 -0.626 1.00 0.00 C ATOM 0 H MET A 2 -14.486 14.186 -0.482 1.00 0.00 H new ATOM 0 HA MET A 2 -12.352 15.800 -1.650 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.995 15.805 0.875 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.456 16.643 0.869 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.170 18.258 -0.628 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.332 17.197 -1.399 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.456 18.725 -0.154 1.00 0.00 H new ATOM 0 HE2 MET A 2 -16.264 18.938 -1.458 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.796 17.303 -0.997 1.00 0.00 H new ATOM 30 N ASP A 3 -11.859 13.670 0.837 1.00 0.00 N ATOM 31 CA ASP A 3 -10.837 12.883 1.518 1.00 0.00 C ATOM 32 C ASP A 3 -10.385 11.712 0.651 1.00 0.00 C ATOM 33 O ASP A 3 -11.183 10.846 0.295 1.00 0.00 O ATOM 34 CB ASP A 3 -11.369 12.367 2.856 1.00 0.00 C ATOM 35 CG ASP A 3 -12.620 11.526 2.696 1.00 0.00 C ATOM 36 OD1 ASP A 3 -13.482 11.896 1.871 1.00 0.00 O ATOM 37 OD2 ASP A 3 -12.738 10.498 3.394 1.00 0.00 O ATOM 0 H ASP A 3 -12.808 13.513 1.176 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.978 13.529 1.701 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -10.597 11.775 3.347 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -11.584 13.213 3.509 1.00 0.00 H new ATOM 42 N CYS A 4 -9.099 11.693 0.317 1.00 0.00 N ATOM 43 CA CYS A 4 -8.540 10.628 -0.508 1.00 0.00 C ATOM 44 C CYS A 4 -7.086 10.358 -0.136 1.00 0.00 C ATOM 45 O CYS A 4 -6.210 11.193 -0.365 1.00 0.00 O ATOM 46 CB CYS A 4 -8.639 10.995 -1.989 1.00 0.00 C ATOM 47 SG CYS A 4 -10.289 10.724 -2.713 1.00 0.00 S ATOM 0 H CYS A 4 -8.425 12.402 0.605 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.118 9.722 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.368 12.044 -2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.908 10.410 -2.547 1.00 0.00 H new ATOM 52 N THR A 5 -6.835 9.186 0.437 1.00 0.00 N ATOM 53 CA THR A 5 -5.486 8.805 0.840 1.00 0.00 C ATOM 54 C THR A 5 -4.563 8.722 -0.372 1.00 0.00 C ATOM 55 O THR A 5 -4.966 8.264 -1.441 1.00 0.00 O ATOM 56 CB THR A 5 -5.508 7.462 1.576 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.839 7.027 1.794 1.00 0.00 O ATOM 58 CG2 THR A 5 -4.816 7.508 2.921 1.00 0.00 C ATOM 0 H THR A 5 -7.548 8.483 0.633 1.00 0.00 H new ATOM 0 HA THR A 5 -5.104 9.571 1.515 1.00 0.00 H new ATOM 0 HB THR A 5 -4.969 6.770 0.928 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.829 6.167 2.264 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.867 6.525 3.390 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.772 7.791 2.784 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.310 8.241 3.559 1.00 0.00 H new ATOM 66 N THR A 6 -3.324 9.170 -0.199 1.00 0.00 N ATOM 67 CA THR A 6 -2.345 9.147 -1.280 1.00 0.00 C ATOM 68 C THR A 6 -1.052 8.474 -0.831 1.00 0.00 C ATOM 69 O THR A 6 -0.438 8.881 0.155 1.00 0.00 O ATOM 70 CB THR A 6 -2.053 10.569 -1.760 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.727 11.411 -0.668 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.212 11.202 -2.498 1.00 0.00 C ATOM 0 H THR A 6 -2.974 9.553 0.679 1.00 0.00 H new ATOM 0 HA THR A 6 -2.765 8.571 -2.104 1.00 0.00 H new ATOM 0 HB THR A 6 -1.214 10.474 -2.449 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.174 10.917 -0.028 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.938 12.210 -2.811 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.455 10.603 -3.376 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.080 11.250 -1.840 1.00 0.00 H new ATOM 80 N GLY A 7 -0.644 7.442 -1.563 1.00 0.00 N ATOM 81 CA GLY A 7 0.574 6.730 -1.226 1.00 0.00 C ATOM 82 C GLY A 7 0.729 5.440 -2.010 1.00 0.00 C ATOM 83 O GLY A 7 -0.017 5.195 -2.959 1.00 0.00 O ATOM 0 H GLY A 7 -1.135 7.087 -2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.432 7.374 -1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.577 6.506 -0.159 1.00 0.00 H new ATOM 87 N PRO A 8 1.699 4.589 -1.636 1.00 0.00 N ATOM 88 CA PRO A 8 1.944 3.318 -2.320 1.00 0.00 C ATOM 89 C PRO A 8 0.948 2.234 -1.918 1.00 0.00 C ATOM 90 O PRO A 8 0.589 1.377 -2.726 1.00 0.00 O ATOM 91 CB PRO A 8 3.352 2.948 -1.859 1.00 0.00 C ATOM 92 CG PRO A 8 3.468 3.544 -0.499 1.00 0.00 C ATOM 93 CD PRO A 8 2.639 4.803 -0.518 1.00 0.00 C ATOM 0 HA PRO A 8 1.837 3.406 -3.401 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.489 1.867 -1.832 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.109 3.349 -2.534 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.107 2.852 0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.508 3.766 -0.259 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.112 4.949 0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.257 5.686 -0.678 1.00 0.00 H new ATOM 101 N CYS A 9 0.508 2.274 -0.664 1.00 0.00 N ATOM 102 CA CYS A 9 -0.443 1.291 -0.157 1.00 0.00 C ATOM 103 C CYS A 9 -1.849 1.560 -0.689 1.00 0.00 C ATOM 104 O CYS A 9 -2.661 0.644 -0.811 1.00 0.00 O ATOM 105 CB CYS A 9 -0.450 1.300 1.373 1.00 0.00 C ATOM 106 SG CYS A 9 -0.481 -0.358 2.128 1.00 0.00 S ATOM 0 H CYS A 9 0.794 2.976 0.019 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.129 0.307 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.434 1.832 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.319 1.861 1.718 1.00 0.00 H new ATOM 111 N CYS A 10 -2.130 2.819 -1.009 1.00 0.00 N ATOM 112 CA CYS A 10 -3.437 3.201 -1.532 1.00 0.00 C ATOM 113 C CYS A 10 -3.328 3.645 -2.987 1.00 0.00 C ATOM 114 O CYS A 10 -2.432 4.408 -3.348 1.00 0.00 O ATOM 115 CB CYS A 10 -4.045 4.321 -0.683 1.00 0.00 C ATOM 116 SG CYS A 10 -3.154 5.907 -0.788 1.00 0.00 S ATOM 0 H CYS A 10 -1.471 3.592 -0.915 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.090 2.330 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.078 4.477 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.070 3.999 0.358 1.00 0.00 H new ATOM 121 N ARG A 11 -4.241 3.157 -3.822 1.00 0.00 N ATOM 122 CA ARG A 11 -4.240 3.501 -5.239 1.00 0.00 C ATOM 123 C ARG A 11 -4.380 5.011 -5.439 1.00 0.00 C ATOM 124 O ARG A 11 -3.388 5.740 -5.410 1.00 0.00 O ATOM 125 CB ARG A 11 -5.359 2.752 -5.969 1.00 0.00 C ATOM 126 CG ARG A 11 -4.938 1.389 -6.493 1.00 0.00 C ATOM 127 CD ARG A 11 -5.658 1.042 -7.786 1.00 0.00 C ATOM 128 NE ARG A 11 -7.109 1.144 -7.648 1.00 0.00 N ATOM 129 CZ ARG A 11 -7.962 0.994 -8.659 1.00 0.00 C ATOM 130 NH1 ARG A 11 -7.514 0.735 -9.882 1.00 0.00 N ATOM 131 NH2 ARG A 11 -9.266 1.103 -8.448 1.00 0.00 N ATOM 0 H ARG A 11 -4.989 2.523 -3.542 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.283 3.196 -5.663 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.203 2.626 -5.291 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.708 3.361 -6.803 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.861 1.380 -6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.150 0.628 -5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.321 1.710 -8.579 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.393 0.029 -8.088 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.491 1.342 -6.723 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.512 0.650 -10.051 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.172 0.621 -10.653 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.616 1.302 -7.511 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.919 0.988 -9.223 1.00 0.00 H new ATOM 145 N GLN A 12 -5.609 5.479 -5.644 1.00 0.00 N ATOM 146 CA GLN A 12 -5.859 6.901 -5.849 1.00 0.00 C ATOM 147 C GLN A 12 -6.800 7.454 -4.781 1.00 0.00 C ATOM 148 O GLN A 12 -6.824 8.659 -4.528 1.00 0.00 O ATOM 149 CB GLN A 12 -6.452 7.140 -7.239 1.00 0.00 C ATOM 150 CG GLN A 12 -6.280 8.566 -7.736 1.00 0.00 C ATOM 151 CD GLN A 12 -6.529 8.697 -9.226 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.474 8.119 -9.763 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.679 9.461 -9.903 1.00 0.00 N ATOM 0 H GLN A 12 -6.445 4.895 -5.672 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.906 7.424 -5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.982 6.458 -7.948 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.514 6.897 -7.219 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.966 9.220 -7.198 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.270 8.907 -7.509 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.909 9.922 -9.417 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.796 9.587 -10.908 1.00 0.00 H new ATOM 162 N CYS A 13 -7.576 6.571 -4.159 1.00 0.00 N ATOM 163 CA CYS A 13 -8.517 6.979 -3.122 1.00 0.00 C ATOM 164 C CYS A 13 -9.225 5.770 -2.518 1.00 0.00 C ATOM 165 O CYS A 13 -10.402 5.840 -2.166 1.00 0.00 O ATOM 166 CB CYS A 13 -9.549 7.951 -3.698 1.00 0.00 C ATOM 167 SG CYS A 13 -10.612 8.738 -2.444 1.00 0.00 S ATOM 0 H CYS A 13 -7.572 5.570 -4.355 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.954 7.478 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.028 8.729 -4.256 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.179 7.416 -4.409 1.00 0.00 H new ATOM 172 N LYS A 14 -8.501 4.661 -2.398 1.00 0.00 N ATOM 173 CA LYS A 14 -9.065 3.442 -1.835 1.00 0.00 C ATOM 174 C LYS A 14 -7.961 2.472 -1.432 1.00 0.00 C ATOM 175 O LYS A 14 -7.097 2.130 -2.240 1.00 0.00 O ATOM 176 CB LYS A 14 -10.004 2.775 -2.842 1.00 0.00 C ATOM 177 CG LYS A 14 -11.120 1.972 -2.194 1.00 0.00 C ATOM 178 CD LYS A 14 -12.382 1.988 -3.041 1.00 0.00 C ATOM 179 CE LYS A 14 -13.629 1.833 -2.185 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.845 3.011 -1.300 1.00 0.00 N ATOM 0 H LYS A 14 -7.525 4.583 -2.683 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.633 3.711 -0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.443 3.542 -3.480 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.422 2.117 -3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.792 0.943 -2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.338 2.380 -1.207 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.436 2.923 -3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.340 1.182 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.498 1.699 -2.830 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.542 0.933 -1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.855 3.087 -1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.292 2.895 -0.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.539 3.875 -1.791 1.00 0.00 H new ATOM 194 N LEU A 15 -7.994 2.031 -0.179 1.00 0.00 N ATOM 195 CA LEU A 15 -6.994 1.098 0.332 1.00 0.00 C ATOM 196 C LEU A 15 -6.829 -0.090 -0.611 1.00 0.00 C ATOM 197 O LEU A 15 -7.757 -0.877 -0.802 1.00 0.00 O ATOM 198 CB LEU A 15 -7.388 0.612 1.729 1.00 0.00 C ATOM 199 CG LEU A 15 -6.444 1.044 2.852 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.018 0.610 2.547 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.515 2.550 3.057 1.00 0.00 C ATOM 0 H LEU A 15 -8.702 2.304 0.502 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.040 1.621 0.395 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.390 0.977 1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.441 -0.477 1.717 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.759 0.557 3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.360 0.926 3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.980 -0.475 2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.690 1.068 1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.837 2.840 3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.225 3.057 2.136 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.534 2.834 3.322 1.00 0.00 H new ATOM 213 N LYS A 16 -5.644 -0.212 -1.201 1.00 0.00 N ATOM 214 CA LYS A 16 -5.358 -1.302 -2.128 1.00 0.00 C ATOM 215 C LYS A 16 -5.767 -2.650 -1.533 1.00 0.00 C ATOM 216 O LYS A 16 -5.855 -2.798 -0.314 1.00 0.00 O ATOM 217 CB LYS A 16 -3.871 -1.319 -2.486 1.00 0.00 C ATOM 218 CG LYS A 16 -3.435 -0.130 -3.326 1.00 0.00 C ATOM 219 CD LYS A 16 -1.936 -0.148 -3.581 1.00 0.00 C ATOM 220 CE LYS A 16 -1.538 0.870 -4.637 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.394 0.396 -5.463 1.00 0.00 N ATOM 0 H LYS A 16 -4.866 0.431 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.941 -1.135 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.285 -1.339 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.646 -2.238 -3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.967 -0.140 -4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.708 0.795 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.405 0.063 -2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.632 -1.144 -3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.392 1.075 -5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.271 1.810 -4.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.315 0.984 -6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.485 0.466 -4.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.551 -0.594 -5.738 1.00 0.00 H new ATOM 235 N PRO A 17 -6.025 -3.652 -2.391 1.00 0.00 N ATOM 236 CA PRO A 17 -6.428 -4.989 -1.943 1.00 0.00 C ATOM 237 C PRO A 17 -5.476 -5.564 -0.899 1.00 0.00 C ATOM 238 O PRO A 17 -4.257 -5.497 -1.053 1.00 0.00 O ATOM 239 CB PRO A 17 -6.381 -5.824 -3.224 1.00 0.00 C ATOM 240 CG PRO A 17 -6.580 -4.842 -4.326 1.00 0.00 C ATOM 241 CD PRO A 17 -5.946 -3.560 -3.860 1.00 0.00 C ATOM 0 HA PRO A 17 -7.406 -4.977 -1.461 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.427 -6.342 -3.324 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.160 -6.586 -3.228 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.118 -5.193 -5.249 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.640 -4.699 -4.535 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.915 -3.475 -4.202 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.480 -2.688 -4.237 1.00 0.00 H new ATOM 249 N ALA A 18 -6.043 -6.130 0.163 1.00 0.00 N ATOM 250 CA ALA A 18 -5.245 -6.719 1.232 1.00 0.00 C ATOM 251 C ALA A 18 -4.322 -7.805 0.691 1.00 0.00 C ATOM 252 O ALA A 18 -4.746 -8.669 -0.076 1.00 0.00 O ATOM 253 CB ALA A 18 -6.151 -7.284 2.315 1.00 0.00 C ATOM 0 H ALA A 18 -7.051 -6.193 0.305 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.625 -5.934 1.666 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.543 -7.721 3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.766 -6.485 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.795 -8.052 1.887 1.00 0.00 H new ATOM 259 N GLY A 19 -3.057 -7.754 1.094 1.00 0.00 N ATOM 260 CA GLY A 19 -2.093 -8.738 0.637 1.00 0.00 C ATOM 261 C GLY A 19 -1.487 -8.378 -0.706 1.00 0.00 C ATOM 262 O GLY A 19 -0.976 -9.245 -1.415 1.00 0.00 O ATOM 0 H GLY A 19 -2.682 -7.049 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.298 -8.834 1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.579 -9.711 0.564 1.00 0.00 H new ATOM 266 N THR A 20 -1.544 -7.097 -1.057 1.00 0.00 N ATOM 267 CA THR A 20 -0.996 -6.625 -2.323 1.00 0.00 C ATOM 268 C THR A 20 0.247 -5.772 -2.089 1.00 0.00 C ATOM 269 O THR A 20 0.180 -4.721 -1.452 1.00 0.00 O ATOM 270 CB THR A 20 -2.048 -5.818 -3.087 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.204 -6.601 -3.323 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.558 -5.308 -4.425 1.00 0.00 C ATOM 0 H THR A 20 -1.965 -6.367 -0.482 1.00 0.00 H new ATOM 0 HA THR A 20 -0.713 -7.493 -2.918 1.00 0.00 H new ATOM 0 HB THR A 20 -2.273 -4.961 -2.451 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.829 -6.495 -2.576 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.353 -4.745 -4.913 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.695 -4.660 -4.273 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.272 -6.152 -5.054 1.00 0.00 H new ATOM 280 N THR A 21 1.380 -6.233 -2.607 1.00 0.00 N ATOM 281 CA THR A 21 2.639 -5.513 -2.453 1.00 0.00 C ATOM 282 C THR A 21 2.536 -4.105 -3.032 1.00 0.00 C ATOM 283 O THR A 21 2.142 -3.924 -4.184 1.00 0.00 O ATOM 284 CB THR A 21 3.779 -6.278 -3.133 1.00 0.00 C ATOM 285 OG1 THR A 21 3.320 -7.515 -3.649 1.00 0.00 O ATOM 286 CG2 THR A 21 4.936 -6.572 -2.203 1.00 0.00 C ATOM 0 H THR A 21 1.453 -7.101 -3.137 1.00 0.00 H new ATOM 0 HA THR A 21 2.853 -5.432 -1.387 1.00 0.00 H new ATOM 0 HB THR A 21 4.128 -5.624 -3.932 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.166 -8.140 -2.910 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.710 -7.115 -2.745 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.347 -5.635 -1.826 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.586 -7.177 -1.367 1.00 0.00 H new ATOM 294 N CYS A 22 2.892 -3.112 -2.224 1.00 0.00 N ATOM 295 CA CYS A 22 2.839 -1.721 -2.654 1.00 0.00 C ATOM 296 C CYS A 22 4.155 -1.300 -3.300 1.00 0.00 C ATOM 297 O CYS A 22 4.165 -0.589 -4.306 1.00 0.00 O ATOM 298 CB CYS A 22 2.526 -0.810 -1.465 1.00 0.00 C ATOM 299 SG CYS A 22 3.827 -0.774 -0.190 1.00 0.00 S ATOM 0 H CYS A 22 3.220 -3.246 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 22 2.045 -1.626 -3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.363 0.204 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.593 -1.137 -1.007 1.00 0.00 H new ATOM 304 N TRP A 23 5.264 -1.743 -2.716 1.00 0.00 N ATOM 305 CA TRP A 23 6.586 -1.412 -3.236 1.00 0.00 C ATOM 306 C TRP A 23 7.477 -2.649 -3.284 1.00 0.00 C ATOM 307 O TRP A 23 7.455 -3.478 -2.373 1.00 0.00 O ATOM 308 CB TRP A 23 7.240 -0.331 -2.373 1.00 0.00 C ATOM 309 CG TRP A 23 8.573 0.116 -2.891 1.00 0.00 C ATOM 310 CD1 TRP A 23 8.818 0.776 -4.060 1.00 0.00 C ATOM 311 CD2 TRP A 23 9.844 -0.066 -2.257 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.165 1.017 -4.192 1.00 0.00 N ATOM 313 CE2 TRP A 23 10.816 0.510 -3.098 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.255 -0.658 -1.059 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.171 0.509 -2.779 1.00 0.00 C ATOM 316 CZ3 TRP A 23 11.601 -0.657 -0.744 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.545 -0.077 -1.601 1.00 0.00 C ATOM 0 H TRP A 23 5.273 -2.332 -1.883 1.00 0.00 H new ATOM 0 HA TRP A 23 6.466 -1.034 -4.251 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.574 0.530 -2.314 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.361 -0.710 -1.358 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.064 1.067 -4.777 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.608 1.495 -4.977 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.534 -1.108 -0.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 12.901 0.955 -3.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.930 -1.111 0.179 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.589 -0.093 -1.326 1.00 0.00 H new ATOM 328 N ARG A 24 8.260 -2.767 -4.351 1.00 0.00 N ATOM 329 CA ARG A 24 9.158 -3.904 -4.517 1.00 0.00 C ATOM 330 C ARG A 24 10.400 -3.505 -5.308 1.00 0.00 C ATOM 331 O ARG A 24 10.337 -2.652 -6.194 1.00 0.00 O ATOM 332 CB ARG A 24 8.437 -5.052 -5.224 1.00 0.00 C ATOM 333 CG ARG A 24 7.777 -4.644 -6.531 1.00 0.00 C ATOM 334 CD ARG A 24 7.818 -5.771 -7.551 1.00 0.00 C ATOM 335 NE ARG A 24 7.400 -7.046 -6.974 1.00 0.00 N ATOM 336 CZ ARG A 24 7.669 -8.230 -7.520 1.00 0.00 C ATOM 337 NH1 ARG A 24 8.354 -8.305 -8.655 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.253 -9.342 -6.930 1.00 0.00 N ATOM 0 H ARG A 24 8.291 -2.090 -5.113 1.00 0.00 H new ATOM 0 HA ARG A 24 9.470 -4.236 -3.527 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.151 -5.851 -5.422 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.679 -5.460 -4.556 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.742 -4.359 -6.344 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.281 -3.767 -6.936 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.169 -5.523 -8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.829 -5.866 -7.946 1.00 0.00 H new ATOM 0 HE ARG A 24 6.871 -7.028 -6.102 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.677 -7.453 -9.113 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.557 -9.215 -9.069 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.727 -9.290 -6.058 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.459 -10.249 -7.348 1.00 0.00 H new ATOM 352 N THR A 25 11.528 -4.127 -4.982 1.00 0.00 N ATOM 353 CA THR A 25 12.785 -3.837 -5.662 1.00 0.00 C ATOM 354 C THR A 25 13.786 -4.971 -5.461 1.00 0.00 C ATOM 355 O THR A 25 14.982 -4.734 -5.290 1.00 0.00 O ATOM 356 CB THR A 25 13.375 -2.523 -5.148 1.00 0.00 C ATOM 357 OG1 THR A 25 12.347 -1.599 -4.836 1.00 0.00 O ATOM 358 CG2 THR A 25 14.305 -1.857 -6.139 1.00 0.00 C ATOM 0 H THR A 25 11.598 -4.835 -4.251 1.00 0.00 H new ATOM 0 HA THR A 25 12.580 -3.742 -6.728 1.00 0.00 H new ATOM 0 HB THR A 25 13.947 -2.791 -4.260 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.533 -1.184 -3.968 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.689 -0.930 -5.712 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.137 -2.525 -6.363 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.760 -1.635 -7.057 1.00 0.00 H new ATOM 366 N SER A 26 13.288 -6.203 -5.481 1.00 0.00 N ATOM 367 CA SER A 26 14.137 -7.374 -5.301 1.00 0.00 C ATOM 368 C SER A 26 14.824 -7.345 -3.940 1.00 0.00 C ATOM 369 O SER A 26 15.928 -7.865 -3.779 1.00 0.00 O ATOM 370 CB SER A 26 15.186 -7.445 -6.413 1.00 0.00 C ATOM 371 OG SER A 26 14.630 -7.972 -7.606 1.00 0.00 O ATOM 0 H SER A 26 12.300 -6.416 -5.620 1.00 0.00 H new ATOM 0 HA SER A 26 13.505 -8.261 -5.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.586 -6.449 -6.604 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.020 -8.068 -6.091 1.00 0.00 H new ATOM 0 HG SER A 26 15.320 -8.005 -8.301 1.00 0.00 H new ATOM 377 N VAL A 27 14.164 -6.733 -2.961 1.00 0.00 N ATOM 378 CA VAL A 27 14.712 -6.637 -1.614 1.00 0.00 C ATOM 379 C VAL A 27 13.732 -7.184 -0.581 1.00 0.00 C ATOM 380 O VAL A 27 14.121 -7.898 0.344 1.00 0.00 O ATOM 381 CB VAL A 27 15.067 -5.180 -1.255 1.00 0.00 C ATOM 382 CG1 VAL A 27 13.826 -4.301 -1.283 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.746 -5.113 0.106 1.00 0.00 C ATOM 0 H VAL A 27 13.249 -6.297 -3.076 1.00 0.00 H new ATOM 0 HA VAL A 27 15.622 -7.237 -1.598 1.00 0.00 H new ATOM 0 HB VAL A 27 15.765 -4.804 -2.003 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.099 -3.277 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.389 -4.321 -2.281 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.100 -4.674 -0.561 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.989 -4.077 0.341 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.075 -5.510 0.867 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.662 -5.704 0.085 1.00 0.00 H new ATOM 393 N SER A 28 12.460 -6.844 -0.746 1.00 0.00 N ATOM 394 CA SER A 28 11.420 -7.299 0.169 1.00 0.00 C ATOM 395 C SER A 28 10.037 -7.127 -0.450 1.00 0.00 C ATOM 396 O SER A 28 9.909 -6.718 -1.604 1.00 0.00 O ATOM 397 CB SER A 28 11.500 -6.528 1.488 1.00 0.00 C ATOM 398 OG SER A 28 12.344 -7.189 2.415 1.00 0.00 O ATOM 0 H SER A 28 12.123 -6.254 -1.506 1.00 0.00 H new ATOM 0 HA SER A 28 11.581 -8.359 0.365 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.876 -5.522 1.302 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.501 -6.422 1.912 1.00 0.00 H new ATOM 0 HG SER A 28 13.114 -7.570 1.943 1.00 0.00 H new ATOM 404 N SER A 29 9.004 -7.442 0.324 1.00 0.00 N ATOM 405 CA SER A 29 7.630 -7.322 -0.149 1.00 0.00 C ATOM 406 C SER A 29 6.755 -6.628 0.889 1.00 0.00 C ATOM 407 O SER A 29 6.587 -7.121 2.004 1.00 0.00 O ATOM 408 CB SER A 29 7.058 -8.704 -0.473 1.00 0.00 C ATOM 409 OG SER A 29 7.998 -9.493 -1.180 1.00 0.00 O ATOM 0 H SER A 29 9.092 -7.782 1.282 1.00 0.00 H new ATOM 0 HA SER A 29 7.636 -6.716 -1.055 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.776 -9.210 0.450 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.150 -8.595 -1.067 1.00 0.00 H new ATOM 0 HG SER A 29 8.526 -10.021 -0.545 1.00 0.00 H new ATOM 415 N HIS A 30 6.201 -5.479 0.515 1.00 0.00 N ATOM 416 CA HIS A 30 5.343 -4.716 1.415 1.00 0.00 C ATOM 417 C HIS A 30 3.878 -4.851 1.015 1.00 0.00 C ATOM 418 O HIS A 30 3.342 -4.014 0.289 1.00 0.00 O ATOM 419 CB HIS A 30 5.750 -3.241 1.412 1.00 0.00 C ATOM 420 CG HIS A 30 7.176 -3.013 1.809 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.751 -1.761 1.861 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.144 -3.886 2.175 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.012 -1.873 2.241 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.274 -3.152 2.439 1.00 0.00 N ATOM 0 H HIS A 30 6.331 -5.056 -0.404 1.00 0.00 H new ATOM 0 HA HIS A 30 5.465 -5.118 2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.589 -2.830 0.415 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.100 -2.692 2.093 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.046 -4.959 2.246 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.709 -1.058 2.368 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.171 -3.533 2.740 1.00 0.00 H new ATOM 433 N TYR A 31 3.235 -5.911 1.493 1.00 0.00 N ATOM 434 CA TYR A 31 1.830 -6.157 1.186 1.00 0.00 C ATOM 435 C TYR A 31 0.929 -5.196 1.955 1.00 0.00 C ATOM 436 O TYR A 31 1.118 -4.975 3.151 1.00 0.00 O ATOM 437 CB TYR A 31 1.458 -7.602 1.521 1.00 0.00 C ATOM 438 CG TYR A 31 2.271 -8.628 0.765 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.356 -9.259 1.360 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.953 -8.967 -0.544 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.102 -10.197 0.672 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.693 -9.905 -1.239 1.00 0.00 C ATOM 443 CZ TYR A 31 3.766 -10.517 -0.627 1.00 0.00 C ATOM 444 OH TYR A 31 4.505 -11.451 -1.315 1.00 0.00 O ATOM 0 H TYR A 31 3.664 -6.614 2.095 1.00 0.00 H new ATOM 0 HA TYR A 31 1.683 -5.990 0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.590 -7.763 2.591 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.401 -7.756 1.303 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.621 -9.012 2.378 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.113 -8.490 -1.027 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.944 -10.677 1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.432 -10.157 -2.256 1.00 0.00 H new ATOM 0 HH TYR A 31 4.136 -11.561 -2.216 1.00 0.00 H new ATOM 454 N CYS A 32 -0.051 -4.628 1.260 1.00 0.00 N ATOM 455 CA CYS A 32 -0.982 -3.692 1.878 1.00 0.00 C ATOM 456 C CYS A 32 -2.042 -4.433 2.685 1.00 0.00 C ATOM 457 O CYS A 32 -2.533 -5.482 2.268 1.00 0.00 O ATOM 458 CB CYS A 32 -1.652 -2.826 0.810 1.00 0.00 C ATOM 459 SG CYS A 32 -2.186 -1.190 1.408 1.00 0.00 S ATOM 0 H CYS A 32 -0.221 -4.800 0.269 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.417 -3.051 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.958 -2.689 -0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.518 -3.358 0.417 1.00 0.00 H new ATOM 464 N THR A 33 -2.391 -3.881 3.842 1.00 0.00 N ATOM 465 CA THR A 33 -3.395 -4.491 4.707 1.00 0.00 C ATOM 466 C THR A 33 -4.791 -3.950 4.404 1.00 0.00 C ATOM 467 O THR A 33 -5.738 -4.206 5.148 1.00 0.00 O ATOM 468 CB THR A 33 -3.051 -4.243 6.177 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.405 -2.925 6.559 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.582 -4.431 6.489 1.00 0.00 C ATOM 0 H THR A 33 -1.994 -3.013 4.202 1.00 0.00 H new ATOM 0 HA THR A 33 -3.394 -5.563 4.512 1.00 0.00 H new ATOM 0 HB THR A 33 -3.622 -4.984 6.736 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.179 -2.786 7.502 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.408 -4.240 7.548 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.288 -5.453 6.252 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.991 -3.736 5.893 1.00 0.00 H new ATOM 478 N GLY A 34 -4.916 -3.200 3.310 1.00 0.00 N ATOM 479 CA GLY A 34 -6.203 -2.639 2.936 1.00 0.00 C ATOM 480 C GLY A 34 -6.876 -1.904 4.081 1.00 0.00 C ATOM 481 O GLY A 34 -8.102 -1.793 4.119 1.00 0.00 O ATOM 0 H GLY A 34 -4.149 -2.972 2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.067 -1.953 2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.857 -3.439 2.589 1.00 0.00 H new ATOM 485 N ARG A 35 -6.074 -1.404 5.016 1.00 0.00 N ATOM 486 CA ARG A 35 -6.601 -0.679 6.167 1.00 0.00 C ATOM 487 C ARG A 35 -6.130 0.771 6.165 1.00 0.00 C ATOM 488 O ARG A 35 -6.870 1.675 6.554 1.00 0.00 O ATOM 489 CB ARG A 35 -6.173 -1.364 7.466 1.00 0.00 C ATOM 490 CG ARG A 35 -7.104 -1.087 8.636 1.00 0.00 C ATOM 491 CD ARG A 35 -6.362 -1.137 9.962 1.00 0.00 C ATOM 492 NE ARG A 35 -7.134 -0.532 11.044 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.350 0.777 11.159 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.853 1.620 10.261 1.00 0.00 N ATOM 495 NH2 ARG A 35 -8.063 1.245 12.174 1.00 0.00 N ATOM 0 H ARG A 35 -5.058 -1.487 4.999 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.689 -0.686 6.100 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.122 -2.440 7.300 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.167 -1.034 7.727 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.564 -0.107 8.512 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.911 -1.820 8.642 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.137 -2.174 10.213 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.408 -0.619 9.863 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.531 -1.148 11.753 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.303 1.266 9.479 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.021 2.622 10.354 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.446 0.602 12.867 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.228 2.248 12.262 1.00 0.00 H new ATOM 509 N SER A 36 -4.895 0.987 5.726 1.00 0.00 N ATOM 510 CA SER A 36 -4.325 2.329 5.676 1.00 0.00 C ATOM 511 C SER A 36 -3.412 2.489 4.464 1.00 0.00 C ATOM 512 O SER A 36 -2.797 1.526 4.007 1.00 0.00 O ATOM 513 CB SER A 36 -3.545 2.621 6.958 1.00 0.00 C ATOM 514 OG SER A 36 -4.383 3.197 7.945 1.00 0.00 O ATOM 0 H SER A 36 -4.269 0.251 5.400 1.00 0.00 H new ATOM 0 HA SER A 36 -5.145 3.042 5.586 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.109 1.698 7.340 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.719 3.297 6.739 1.00 0.00 H new ATOM 0 HG SER A 36 -5.306 2.897 7.807 1.00 0.00 H new ATOM 520 N CYS A 37 -3.326 3.712 3.950 1.00 0.00 N ATOM 521 CA CYS A 37 -2.485 3.998 2.794 1.00 0.00 C ATOM 522 C CYS A 37 -1.006 3.987 3.175 1.00 0.00 C ATOM 523 O CYS A 37 -0.136 3.857 2.314 1.00 0.00 O ATOM 524 CB CYS A 37 -2.857 5.351 2.185 1.00 0.00 C ATOM 525 SG CYS A 37 -1.835 5.829 0.753 1.00 0.00 S ATOM 0 H CYS A 37 -3.829 4.521 4.316 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.655 3.216 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.903 5.324 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.769 6.119 2.953 1.00 0.00 H new ATOM 530 N GLU A 38 -0.726 4.128 4.468 1.00 0.00 N ATOM 531 CA GLU A 38 0.649 4.134 4.953 1.00 0.00 C ATOM 532 C GLU A 38 1.239 2.728 4.933 1.00 0.00 C ATOM 533 O GLU A 38 1.201 2.013 5.934 1.00 0.00 O ATOM 534 CB GLU A 38 0.709 4.705 6.372 1.00 0.00 C ATOM 535 CG GLU A 38 0.718 6.224 6.417 1.00 0.00 C ATOM 536 CD GLU A 38 -0.625 6.826 6.050 1.00 0.00 C ATOM 537 OE1 GLU A 38 -1.548 6.774 6.890 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.753 7.349 4.924 1.00 0.00 O ATOM 0 H GLU A 38 -1.432 4.239 5.196 1.00 0.00 H new ATOM 0 HA GLU A 38 1.239 4.766 4.289 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.147 4.338 6.939 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.604 4.330 6.868 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.998 6.553 7.418 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.479 6.600 5.733 1.00 0.00 H new ATOM 545 N CYS A 39 1.785 2.337 3.785 1.00 0.00 N ATOM 546 CA CYS A 39 2.384 1.016 3.632 1.00 0.00 C ATOM 547 C CYS A 39 3.499 0.799 4.656 1.00 0.00 C ATOM 548 O CYS A 39 4.562 1.411 4.562 1.00 0.00 O ATOM 549 CB CYS A 39 2.940 0.848 2.217 1.00 0.00 C ATOM 550 SG CYS A 39 2.796 -0.845 1.557 1.00 0.00 S ATOM 0 H CYS A 39 1.825 2.917 2.947 1.00 0.00 H new ATOM 0 HA CYS A 39 1.607 0.271 3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.417 1.533 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.990 1.140 2.214 1.00 0.00 H new ATOM 555 N PRO A 40 3.273 -0.079 5.652 1.00 0.00 N ATOM 556 CA PRO A 40 4.270 -0.366 6.689 1.00 0.00 C ATOM 557 C PRO A 40 5.621 -0.757 6.099 1.00 0.00 C ATOM 558 O PRO A 40 5.774 -0.852 4.881 1.00 0.00 O ATOM 559 CB PRO A 40 3.662 -1.543 7.455 1.00 0.00 C ATOM 560 CG PRO A 40 2.195 -1.425 7.229 1.00 0.00 C ATOM 561 CD PRO A 40 2.035 -0.858 5.846 1.00 0.00 C ATOM 0 HA PRO A 40 4.471 0.506 7.312 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.044 -2.495 7.086 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.904 -1.492 8.516 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.708 -2.397 7.311 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.736 -0.774 7.973 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.934 -1.645 5.098 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.148 -0.229 5.769 1.00 0.00 H new ATOM 569 N SER A 41 6.599 -0.982 6.971 1.00 0.00 N ATOM 570 CA SER A 41 7.938 -1.363 6.537 1.00 0.00 C ATOM 571 C SER A 41 8.250 -2.801 6.936 1.00 0.00 C ATOM 572 O SER A 41 9.401 -3.145 7.209 1.00 0.00 O ATOM 573 CB SER A 41 8.980 -0.417 7.138 1.00 0.00 C ATOM 574 OG SER A 41 9.124 0.751 6.348 1.00 0.00 O ATOM 0 H SER A 41 6.489 -0.907 7.982 1.00 0.00 H new ATOM 0 HA SER A 41 7.975 -1.290 5.450 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.684 -0.141 8.150 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.939 -0.929 7.214 1.00 0.00 H new ATOM 0 HG SER A 41 9.794 1.340 6.754 1.00 0.00 H new ATOM 580 N TYR A 42 7.219 -3.638 6.969 1.00 0.00 N ATOM 581 CA TYR A 42 7.383 -5.040 7.335 1.00 0.00 C ATOM 582 C TYR A 42 8.158 -5.797 6.258 1.00 0.00 C ATOM 583 O TYR A 42 8.083 -5.461 5.076 1.00 0.00 O ATOM 584 CB TYR A 42 6.018 -5.696 7.552 1.00 0.00 C ATOM 585 CG TYR A 42 5.507 -5.575 8.970 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.366 -6.698 9.776 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.166 -4.338 9.503 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.899 -6.592 11.072 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.698 -4.224 10.799 1.00 0.00 C ATOM 590 CZ TYR A 42 4.567 -5.353 11.579 1.00 0.00 C ATOM 591 OH TYR A 42 4.102 -5.244 12.869 1.00 0.00 O ATOM 0 H TYR A 42 6.260 -3.370 6.747 1.00 0.00 H new ATOM 0 HA TYR A 42 7.951 -5.082 8.264 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.295 -5.243 6.874 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.085 -6.751 7.288 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.626 -7.670 9.383 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.268 -3.451 8.895 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.794 -7.475 11.685 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.436 -3.255 11.198 1.00 0.00 H new ATOM 0 HH TYR A 42 3.915 -4.303 13.071 1.00 0.00 H new ATOM 601 N PRO A 43 8.915 -6.834 6.656 1.00 0.00 N ATOM 602 CA PRO A 43 9.705 -7.639 5.719 1.00 0.00 C ATOM 603 C PRO A 43 8.830 -8.506 4.820 1.00 0.00 C ATOM 604 O PRO A 43 7.699 -8.840 5.173 1.00 0.00 O ATOM 605 CB PRO A 43 10.562 -8.514 6.636 1.00 0.00 C ATOM 606 CG PRO A 43 9.781 -8.614 7.900 1.00 0.00 C ATOM 607 CD PRO A 43 9.060 -7.303 8.047 1.00 0.00 C ATOM 0 HA PRO A 43 10.286 -7.018 5.037 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.734 -9.497 6.198 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.541 -8.066 6.809 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.076 -9.444 7.858 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.438 -8.796 8.751 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.092 -7.429 8.531 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.629 -6.597 8.652 1.00 0.00 H new ATOM 615 N GLY A 44 9.361 -8.867 3.656 1.00 0.00 N ATOM 616 CA GLY A 44 8.614 -9.692 2.725 1.00 0.00 C ATOM 617 C GLY A 44 9.515 -10.437 1.759 1.00 0.00 C ATOM 618 O GLY A 44 9.719 -9.939 0.632 1.00 0.00 O ATOM 619 OXT GLY A 44 10.016 -11.519 2.130 1.00 0.00 O ATOM 0 H GLY A 44 10.295 -8.603 3.341 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.012 -10.409 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.923 -9.065 2.162 1.00 0.00 H new TER 623 GLY A 44