USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 CYS N :NH3+ -141:sc= 0.813 (180deg=0.188) USER MOD Single : A 5 HIS : no HD1:sc= -0.733 X(o=-0.73,f=-0.33) USER MOD Single : A 7 SER OG : rot 180:sc= -1.7! USER MOD Single : A 11 GLN : amide:sc= -0.278 K(o=-0.28,f=-2!) USER MOD Single : A 12 GLN : amide:sc= -4.75! C(o=-4.7!,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.05 K(o=-1,f=-2.1) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= -0.0481 (180deg=-0.27) USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.713 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.151 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -13.008 -4.031 3.546 1.00 0.00 N ATOM 2 CA CYS A 1 -11.607 -3.618 3.272 1.00 0.00 C ATOM 3 C CYS A 1 -11.405 -3.295 1.795 1.00 0.00 C ATOM 4 O CYS A 1 -12.343 -3.359 1.000 1.00 0.00 O ATOM 5 CB CYS A 1 -10.667 -4.749 3.692 1.00 0.00 C ATOM 6 SG CYS A 1 -11.237 -6.409 3.205 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.317 -3.630 4.455 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.627 -3.684 2.786 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.062 -5.069 3.589 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.388 -2.715 3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.684 -4.571 3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.544 -4.722 4.775 1.00 0.00 H new ATOM 11 N VAL A 2 -10.175 -2.948 1.438 1.00 0.00 N ATOM 12 CA VAL A 2 -9.838 -2.611 0.061 1.00 0.00 C ATOM 13 C VAL A 2 -9.167 -3.778 -0.639 1.00 0.00 C ATOM 14 O VAL A 2 -8.779 -4.757 -0.004 1.00 0.00 O ATOM 15 CB VAL A 2 -8.907 -1.383 -0.011 1.00 0.00 C ATOM 16 CG1 VAL A 2 -9.152 -0.593 -1.288 1.00 0.00 C ATOM 17 CG2 VAL A 2 -9.083 -0.494 1.212 1.00 0.00 C ATOM 0 H VAL A 2 -9.390 -2.892 2.087 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.776 -2.376 -0.442 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.878 -1.742 -0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.484 0.268 -1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.961 -1.230 -2.152 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.187 -0.251 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.416 0.364 1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.115 -0.148 1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.844 -1.061 2.112 1.00 0.00 H new ATOM 27 N ARG A 3 -9.030 -3.671 -1.953 1.00 0.00 N ATOM 28 CA ARG A 3 -8.404 -4.724 -2.729 1.00 0.00 C ATOM 29 C ARG A 3 -6.884 -4.607 -2.660 1.00 0.00 C ATOM 30 O ARG A 3 -6.352 -3.742 -1.964 1.00 0.00 O ATOM 31 CB ARG A 3 -8.875 -4.675 -4.183 1.00 0.00 C ATOM 32 CG ARG A 3 -10.350 -5.000 -4.355 1.00 0.00 C ATOM 33 CD ARG A 3 -11.026 -4.050 -5.333 1.00 0.00 C ATOM 34 NE ARG A 3 -12.254 -3.482 -4.783 1.00 0.00 N ATOM 35 CZ ARG A 3 -13.335 -4.199 -4.487 1.00 0.00 C ATOM 36 NH1 ARG A 3 -13.347 -5.511 -4.689 1.00 0.00 N ATOM 37 NH2 ARG A 3 -14.410 -3.603 -3.987 1.00 0.00 N ATOM 0 H ARG A 3 -9.343 -2.868 -2.499 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.699 -5.683 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.681 -3.681 -4.586 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.285 -5.378 -4.771 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.458 -6.025 -4.710 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.850 -4.943 -3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.338 -3.245 -5.591 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.254 -4.582 -6.256 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.285 -2.476 -4.616 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.524 -5.975 -5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.179 -6.055 -4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.408 -2.595 -3.830 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.239 -4.153 -3.760 1.00 0.00 H new ATOM 51 N LEU A 4 -6.190 -5.478 -3.384 1.00 0.00 N ATOM 52 CA LEU A 4 -4.732 -5.465 -3.397 1.00 0.00 C ATOM 53 C LEU A 4 -4.199 -4.269 -4.183 1.00 0.00 C ATOM 54 O LEU A 4 -3.369 -3.511 -3.690 1.00 0.00 O ATOM 55 CB LEU A 4 -4.199 -6.769 -3.997 1.00 0.00 C ATOM 56 CG LEU A 4 -2.693 -6.792 -4.272 1.00 0.00 C ATOM 57 CD1 LEU A 4 -1.917 -6.363 -3.036 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.254 -8.175 -4.725 1.00 0.00 C ATOM 0 H LEU A 4 -6.612 -6.200 -3.968 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.385 -5.376 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.441 -7.588 -3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.726 -6.962 -4.931 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.480 -6.085 -5.073 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.849 -6.386 -3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.209 -5.351 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.136 -7.045 -2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.181 -8.172 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.482 -8.902 -3.946 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.784 -8.444 -5.639 1.00 0.00 H new ATOM 70 N HIS A 5 -4.670 -4.119 -5.414 1.00 0.00 N ATOM 71 CA HIS A 5 -4.240 -3.035 -6.275 1.00 0.00 C ATOM 72 C HIS A 5 -5.161 -1.819 -6.170 1.00 0.00 C ATOM 73 O HIS A 5 -5.204 -0.990 -7.078 1.00 0.00 O ATOM 74 CB HIS A 5 -4.168 -3.506 -7.725 1.00 0.00 C ATOM 75 CG HIS A 5 -3.518 -4.845 -7.892 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.301 -5.018 -8.516 1.00 0.00 N ATOM 77 CD2 HIS A 5 -3.921 -6.081 -7.512 1.00 0.00 C ATOM 78 CE1 HIS A 5 -1.985 -6.301 -8.514 1.00 0.00 C ATOM 79 NE2 HIS A 5 -2.951 -6.966 -7.910 1.00 0.00 N ATOM 0 H HIS A 5 -5.356 -4.743 -5.838 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.248 -2.731 -5.940 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.177 -3.548 -8.134 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.617 -2.769 -8.310 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.836 -6.325 -6.992 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.089 -6.732 -8.935 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.973 -7.975 -7.763 1.00 0.00 H new ATOM 88 N GLU A 6 -5.904 -1.716 -5.072 1.00 0.00 N ATOM 89 CA GLU A 6 -6.826 -0.598 -4.884 1.00 0.00 C ATOM 90 C GLU A 6 -6.328 0.378 -3.820 1.00 0.00 C ATOM 91 O GLU A 6 -5.454 0.052 -3.014 1.00 0.00 O ATOM 92 CB GLU A 6 -8.213 -1.116 -4.507 1.00 0.00 C ATOM 93 CG GLU A 6 -9.279 -0.031 -4.468 1.00 0.00 C ATOM 94 CD GLU A 6 -10.683 -0.587 -4.610 1.00 0.00 C ATOM 95 OE1 GLU A 6 -11.087 -1.404 -3.755 1.00 0.00 O ATOM 96 OE2 GLU A 6 -11.376 -0.207 -5.576 1.00 0.00 O ATOM 0 H GLU A 6 -5.887 -2.387 -4.304 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.883 -0.058 -5.829 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.512 -1.882 -5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.159 -1.596 -3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.202 0.515 -3.528 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.093 0.685 -5.269 1.00 0.00 H new ATOM 103 N SER A 7 -6.899 1.582 -3.829 1.00 0.00 N ATOM 104 CA SER A 7 -6.532 2.621 -2.872 1.00 0.00 C ATOM 105 C SER A 7 -7.563 2.706 -1.748 1.00 0.00 C ATOM 106 O SER A 7 -8.697 2.256 -1.903 1.00 0.00 O ATOM 107 CB SER A 7 -6.422 3.975 -3.579 1.00 0.00 C ATOM 108 OG SER A 7 -5.103 4.206 -4.039 1.00 0.00 O ATOM 0 H SER A 7 -7.621 1.861 -4.493 1.00 0.00 H new ATOM 0 HA SER A 7 -5.565 2.363 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.114 4.006 -4.420 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.716 4.771 -2.895 1.00 0.00 H new ATOM 0 HG SER A 7 -5.061 5.076 -4.488 1.00 0.00 H new ATOM 114 N CYS A 8 -7.165 3.285 -0.619 1.00 0.00 N ATOM 115 CA CYS A 8 -8.066 3.423 0.525 1.00 0.00 C ATOM 116 C CYS A 8 -8.422 4.884 0.782 1.00 0.00 C ATOM 117 O CYS A 8 -9.449 5.181 1.393 1.00 0.00 O ATOM 118 CB CYS A 8 -7.430 2.819 1.778 1.00 0.00 C ATOM 119 SG CYS A 8 -6.006 3.759 2.419 1.00 0.00 S ATOM 0 H CYS A 8 -6.230 3.665 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.984 2.885 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.187 2.750 2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.109 1.802 1.555 1.00 0.00 H new ATOM 124 N LEU A 9 -7.562 5.788 0.313 1.00 0.00 N ATOM 125 CA LEU A 9 -7.756 7.233 0.483 1.00 0.00 C ATOM 126 C LEU A 9 -8.532 7.559 1.759 1.00 0.00 C ATOM 127 O LEU A 9 -9.759 7.649 1.748 1.00 0.00 O ATOM 128 CB LEU A 9 -8.488 7.820 -0.730 1.00 0.00 C ATOM 129 CG LEU A 9 -8.378 7.003 -2.020 1.00 0.00 C ATOM 130 CD1 LEU A 9 -9.546 6.037 -2.143 1.00 0.00 C ATOM 131 CD2 LEU A 9 -8.316 7.924 -3.230 1.00 0.00 C ATOM 0 H LEU A 9 -6.712 5.543 -0.195 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.767 7.683 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.543 7.930 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.099 8.821 -0.919 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.456 6.422 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.450 5.466 -3.066 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.545 5.355 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.481 6.597 -2.159 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.238 7.327 -4.138 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.220 8.531 -3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.445 8.575 -3.148 1.00 0.00 H new ATOM 143 N GLY A 10 -7.802 7.732 2.857 1.00 0.00 N ATOM 144 CA GLY A 10 -8.431 8.044 4.128 1.00 0.00 C ATOM 145 C GLY A 10 -7.769 7.333 5.295 1.00 0.00 C ATOM 146 O GLY A 10 -7.904 7.751 6.444 1.00 0.00 O ATOM 0 H GLY A 10 -6.785 7.662 2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.393 9.121 4.294 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.484 7.765 4.087 1.00 0.00 H new ATOM 150 N GLN A 11 -7.047 6.251 4.997 1.00 0.00 N ATOM 151 CA GLN A 11 -6.353 5.476 6.024 1.00 0.00 C ATOM 152 C GLN A 11 -7.327 4.710 6.922 1.00 0.00 C ATOM 153 O GLN A 11 -6.911 4.065 7.884 1.00 0.00 O ATOM 154 CB GLN A 11 -5.475 6.389 6.876 1.00 0.00 C ATOM 155 CG GLN A 11 -4.402 5.647 7.658 1.00 0.00 C ATOM 156 CD GLN A 11 -2.998 6.061 7.261 1.00 0.00 C ATOM 157 OE1 GLN A 11 -2.787 6.643 6.198 1.00 0.00 O ATOM 158 NE2 GLN A 11 -2.029 5.762 8.119 1.00 0.00 N ATOM 0 H GLN A 11 -6.928 5.892 4.050 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.729 4.745 5.509 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.998 7.126 6.230 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.107 6.938 7.574 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.543 5.829 8.723 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.519 4.575 7.500 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.250 5.278 8.989 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.064 6.016 7.907 1.00 0.00 H new ATOM 167 N GLN A 12 -8.617 4.770 6.605 1.00 0.00 N ATOM 168 CA GLN A 12 -9.624 4.063 7.392 1.00 0.00 C ATOM 169 C GLN A 12 -10.008 2.743 6.728 1.00 0.00 C ATOM 170 O GLN A 12 -10.561 1.852 7.373 1.00 0.00 O ATOM 171 CB GLN A 12 -10.882 4.923 7.623 1.00 0.00 C ATOM 172 CG GLN A 12 -11.010 6.143 6.717 1.00 0.00 C ATOM 173 CD GLN A 12 -11.763 5.842 5.435 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.981 5.665 5.445 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.042 5.782 4.322 1.00 0.00 N ATOM 0 H GLN A 12 -8.989 5.297 5.815 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.178 3.854 8.364 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.762 4.295 7.486 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.888 5.258 8.660 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.523 6.939 7.257 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.015 6.514 6.471 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.034 5.935 4.358 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.496 5.583 3.430 1.00 0.00 H new ATOM 184 N VAL A 13 -9.720 2.627 5.434 1.00 0.00 N ATOM 185 CA VAL A 13 -10.042 1.418 4.681 1.00 0.00 C ATOM 186 C VAL A 13 -8.800 0.557 4.456 1.00 0.00 C ATOM 187 O VAL A 13 -8.054 0.773 3.501 1.00 0.00 O ATOM 188 CB VAL A 13 -10.671 1.756 3.311 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.651 0.672 2.895 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.360 3.114 3.344 1.00 0.00 C ATOM 0 H VAL A 13 -9.264 3.356 4.885 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.764 0.861 5.278 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.869 1.803 2.574 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -12.085 0.926 1.928 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.128 -0.281 2.819 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -12.444 0.593 3.639 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.794 3.326 2.367 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.149 3.104 4.096 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.631 3.886 3.593 1.00 0.00 H new ATOM 200 N PRO A 14 -8.555 -0.437 5.332 1.00 0.00 N ATOM 201 CA PRO A 14 -7.394 -1.321 5.211 1.00 0.00 C ATOM 202 C PRO A 14 -7.533 -2.327 4.077 1.00 0.00 C ATOM 203 O PRO A 14 -8.641 -2.671 3.664 1.00 0.00 O ATOM 204 CB PRO A 14 -7.350 -2.047 6.551 1.00 0.00 C ATOM 205 CG PRO A 14 -8.756 -2.024 7.049 1.00 0.00 C ATOM 206 CD PRO A 14 -9.385 -0.769 6.506 1.00 0.00 C ATOM 0 HA PRO A 14 -6.490 -0.757 4.982 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.989 -3.069 6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.676 -1.549 7.248 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.300 -2.907 6.713 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.781 -2.030 8.139 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.426 -0.932 6.226 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.375 0.034 7.243 1.00 0.00 H new ATOM 214 N CYS A 15 -6.396 -2.795 3.580 1.00 0.00 N ATOM 215 CA CYS A 15 -6.370 -3.767 2.491 1.00 0.00 C ATOM 216 C CYS A 15 -6.936 -5.115 2.928 1.00 0.00 C ATOM 217 O CYS A 15 -6.745 -5.542 4.066 1.00 0.00 O ATOM 218 CB CYS A 15 -4.946 -3.952 1.969 1.00 0.00 C ATOM 219 SG CYS A 15 -4.856 -4.768 0.342 1.00 0.00 S ATOM 0 H CYS A 15 -5.474 -2.516 3.915 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.999 -3.375 1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.464 -2.976 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.378 -4.539 2.691 1.00 0.00 H new ATOM 224 N CYS A 16 -7.623 -5.782 2.007 1.00 0.00 N ATOM 225 CA CYS A 16 -8.212 -7.088 2.278 1.00 0.00 C ATOM 226 C CYS A 16 -7.141 -8.177 2.355 1.00 0.00 C ATOM 227 O CYS A 16 -7.427 -9.308 2.747 1.00 0.00 O ATOM 228 CB CYS A 16 -9.220 -7.448 1.183 1.00 0.00 C ATOM 229 SG CYS A 16 -10.774 -6.500 1.232 1.00 0.00 S ATOM 0 H CYS A 16 -7.786 -5.437 1.061 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.717 -7.030 3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.749 -7.297 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.456 -8.509 1.261 1.00 0.00 H new ATOM 234 N ASP A 17 -5.916 -7.841 1.957 1.00 0.00 N ATOM 235 CA ASP A 17 -4.820 -8.806 1.964 1.00 0.00 C ATOM 236 C ASP A 17 -4.148 -8.900 3.334 1.00 0.00 C ATOM 237 O ASP A 17 -3.846 -7.883 3.961 1.00 0.00 O ATOM 238 CB ASP A 17 -3.783 -8.426 0.906 1.00 0.00 C ATOM 239 CG ASP A 17 -4.074 -9.057 -0.443 1.00 0.00 C ATOM 240 OD1 ASP A 17 -3.613 -10.193 -0.678 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.766 -8.415 -1.262 1.00 0.00 O ATOM 0 H ASP A 17 -5.658 -6.911 1.627 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.243 -9.784 1.734 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.758 -7.342 0.799 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.794 -8.736 1.243 1.00 0.00 H new ATOM 246 N PRO A 18 -3.884 -10.132 3.812 1.00 0.00 N ATOM 247 CA PRO A 18 -3.226 -10.352 5.103 1.00 0.00 C ATOM 248 C PRO A 18 -1.881 -9.642 5.164 1.00 0.00 C ATOM 249 O PRO A 18 -1.103 -9.686 4.211 1.00 0.00 O ATOM 250 CB PRO A 18 -3.039 -11.874 5.173 1.00 0.00 C ATOM 251 CG PRO A 18 -3.225 -12.359 3.775 1.00 0.00 C ATOM 252 CD PRO A 18 -4.183 -11.401 3.129 1.00 0.00 C ATOM 0 HA PRO A 18 -3.809 -9.959 5.936 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.049 -12.132 5.550 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.765 -12.329 5.847 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.275 -12.381 3.240 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.621 -13.374 3.764 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.020 -11.330 2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.220 -11.705 3.275 1.00 0.00 H new ATOM 260 N CYS A 19 -1.618 -8.973 6.280 1.00 0.00 N ATOM 261 CA CYS A 19 -0.370 -8.238 6.445 1.00 0.00 C ATOM 262 C CYS A 19 -0.273 -7.104 5.421 1.00 0.00 C ATOM 263 O CYS A 19 0.798 -6.538 5.207 1.00 0.00 O ATOM 264 CB CYS A 19 0.830 -9.181 6.302 1.00 0.00 C ATOM 265 SG CYS A 19 2.444 -8.394 6.625 1.00 0.00 S ATOM 0 H CYS A 19 -2.248 -8.924 7.080 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.359 -7.805 7.445 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.703 -10.018 6.988 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.835 -9.593 5.293 1.00 0.00 H new ATOM 270 N ALA A 20 -1.403 -6.772 4.793 1.00 0.00 N ATOM 271 CA ALA A 20 -1.435 -5.704 3.802 1.00 0.00 C ATOM 272 C ALA A 20 -2.087 -4.453 4.378 1.00 0.00 C ATOM 273 O ALA A 20 -3.294 -4.424 4.620 1.00 0.00 O ATOM 274 CB ALA A 20 -2.171 -6.163 2.553 1.00 0.00 C ATOM 0 H ALA A 20 -2.302 -7.227 4.955 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.409 -5.458 3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.187 -5.355 1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.661 -7.027 2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.194 -6.437 2.813 1.00 0.00 H new ATOM 280 N THR A 21 -1.281 -3.420 4.594 1.00 0.00 N ATOM 281 CA THR A 21 -1.775 -2.163 5.140 1.00 0.00 C ATOM 282 C THR A 21 -1.687 -1.055 4.099 1.00 0.00 C ATOM 283 O THR A 21 -0.841 -1.093 3.208 1.00 0.00 O ATOM 284 CB THR A 21 -0.979 -1.772 6.385 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.501 -0.591 6.964 1.00 0.00 O ATOM 286 CG2 THR A 21 0.490 -1.537 6.107 1.00 0.00 C ATOM 0 H THR A 21 -0.280 -3.429 4.399 1.00 0.00 H new ATOM 0 HA THR A 21 -2.820 -2.300 5.418 1.00 0.00 H new ATOM 0 HB THR A 21 -1.072 -2.619 7.065 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.979 -0.359 7.760 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.996 -1.263 7.033 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.935 -2.448 5.706 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.599 -0.731 5.382 1.00 0.00 H new ATOM 294 N CYS A 22 -2.568 -0.069 4.216 1.00 0.00 N ATOM 295 CA CYS A 22 -2.585 1.048 3.282 1.00 0.00 C ATOM 296 C CYS A 22 -1.403 1.982 3.525 1.00 0.00 C ATOM 297 O CYS A 22 -1.247 2.528 4.617 1.00 0.00 O ATOM 298 CB CYS A 22 -3.893 1.824 3.401 1.00 0.00 C ATOM 299 SG CYS A 22 -4.405 2.647 1.860 1.00 0.00 S ATOM 0 H CYS A 22 -3.278 -0.021 4.947 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.503 0.642 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.682 1.141 3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.789 2.574 4.185 1.00 0.00 H new ATOM 304 N TYR A 23 -0.577 2.161 2.502 1.00 0.00 N ATOM 305 CA TYR A 23 0.588 3.031 2.604 1.00 0.00 C ATOM 306 C TYR A 23 0.420 4.264 1.721 1.00 0.00 C ATOM 307 O TYR A 23 -0.076 4.173 0.597 1.00 0.00 O ATOM 308 CB TYR A 23 1.854 2.272 2.206 1.00 0.00 C ATOM 309 CG TYR A 23 3.120 2.847 2.801 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.438 2.640 4.138 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.996 3.598 2.027 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.593 3.164 4.686 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.154 4.124 2.568 1.00 0.00 C ATOM 314 CZ TYR A 23 5.448 3.905 3.896 1.00 0.00 C ATOM 315 OH TYR A 23 6.599 4.428 4.439 1.00 0.00 O ATOM 0 H TYR A 23 -0.692 1.715 1.592 1.00 0.00 H new ATOM 0 HA TYR A 23 0.681 3.356 3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.756 1.232 2.517 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.941 2.273 1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.771 2.060 4.759 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.768 3.774 0.986 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.825 2.995 5.727 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.825 4.704 1.952 1.00 0.00 H new ATOM 0 HH TYR A 23 7.091 4.922 3.750 1.00 0.00 H new ATOM 325 N CYS A 24 0.836 5.415 2.242 1.00 0.00 N ATOM 326 CA CYS A 24 0.733 6.671 1.506 1.00 0.00 C ATOM 327 C CYS A 24 2.056 7.016 0.831 1.00 0.00 C ATOM 328 O CYS A 24 3.073 7.210 1.496 1.00 0.00 O ATOM 329 CB CYS A 24 0.316 7.802 2.448 1.00 0.00 C ATOM 330 SG CYS A 24 -1.236 7.482 3.348 1.00 0.00 S ATOM 0 H CYS A 24 1.248 5.504 3.171 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.026 6.551 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.114 7.973 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.207 8.720 1.871 1.00 0.00 H new ATOM 335 N ARG A 25 2.035 7.088 -0.497 1.00 0.00 N ATOM 336 CA ARG A 25 3.233 7.408 -1.264 1.00 0.00 C ATOM 337 C ARG A 25 3.601 8.884 -1.146 1.00 0.00 C ATOM 338 O ARG A 25 4.657 9.308 -1.617 1.00 0.00 O ATOM 339 CB ARG A 25 3.046 7.028 -2.728 1.00 0.00 C ATOM 340 CG ARG A 25 4.038 5.985 -3.218 1.00 0.00 C ATOM 341 CD ARG A 25 3.727 5.546 -4.640 1.00 0.00 C ATOM 342 NE ARG A 25 4.905 5.009 -5.317 1.00 0.00 N ATOM 343 CZ ARG A 25 5.863 5.764 -5.850 1.00 0.00 C ATOM 344 NH1 ARG A 25 5.787 7.087 -5.786 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.900 5.195 -6.447 1.00 0.00 N ATOM 0 H ARG A 25 1.202 6.929 -1.063 1.00 0.00 H new ATOM 0 HA ARG A 25 4.054 6.826 -0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.034 6.649 -2.870 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.140 7.924 -3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.048 6.393 -3.175 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.015 5.120 -2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.943 4.789 -4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.339 6.394 -5.205 1.00 0.00 H new ATOM 0 HE ARG A 25 4.999 3.996 -5.385 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.992 7.531 -5.327 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.524 7.661 -6.196 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.964 4.178 -6.498 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.634 5.774 -6.855 1.00 0.00 H new ATOM 359 N PHE A 26 2.733 9.662 -0.511 1.00 0.00 N ATOM 360 CA PHE A 26 2.972 11.082 -0.328 1.00 0.00 C ATOM 361 C PHE A 26 2.448 11.527 1.035 1.00 0.00 C ATOM 362 O PHE A 26 2.289 10.710 1.941 1.00 0.00 O ATOM 363 CB PHE A 26 2.295 11.876 -1.451 1.00 0.00 C ATOM 364 CG PHE A 26 3.217 12.835 -2.150 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.112 13.611 -1.428 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.190 12.961 -3.530 1.00 0.00 C ATOM 367 CE1 PHE A 26 4.960 14.493 -2.070 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.036 13.842 -4.176 1.00 0.00 C ATOM 369 CZ PHE A 26 4.922 14.609 -3.445 1.00 0.00 C ATOM 0 H PHE A 26 1.855 9.329 -0.114 1.00 0.00 H new ATOM 0 HA PHE A 26 4.045 11.273 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.887 11.179 -2.183 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.454 12.431 -1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.146 13.525 -0.352 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.500 12.364 -4.107 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.652 15.091 -1.496 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.004 13.931 -5.252 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.584 15.298 -3.948 1.00 0.00 H new ATOM 379 N PHE A 27 2.176 12.817 1.175 1.00 0.00 N ATOM 380 CA PHE A 27 1.668 13.359 2.415 1.00 0.00 C ATOM 381 C PHE A 27 0.388 12.640 2.827 1.00 0.00 C ATOM 382 O PHE A 27 0.375 11.871 3.788 1.00 0.00 O ATOM 383 CB PHE A 27 1.410 14.863 2.265 1.00 0.00 C ATOM 384 CG PHE A 27 1.733 15.433 0.910 1.00 0.00 C ATOM 385 CD1 PHE A 27 0.785 15.431 -0.101 1.00 0.00 C ATOM 386 CD2 PHE A 27 2.984 15.968 0.651 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.080 15.955 -1.346 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.285 16.492 -0.593 1.00 0.00 C ATOM 389 CZ PHE A 27 2.332 16.486 -1.592 1.00 0.00 C ATOM 0 H PHE A 27 2.302 13.508 0.435 1.00 0.00 H new ATOM 0 HA PHE A 27 2.414 13.206 3.195 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.361 15.060 2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.997 15.393 3.015 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.194 15.016 0.086 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.733 15.976 1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.333 15.949 -2.126 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.265 16.905 -0.783 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.565 16.896 -2.564 1.00 0.00 H new ATOM 399 N ASN A 28 -0.686 12.892 2.086 1.00 0.00 N ATOM 400 CA ASN A 28 -1.971 12.264 2.364 1.00 0.00 C ATOM 401 C ASN A 28 -2.830 12.215 1.103 1.00 0.00 C ATOM 402 O ASN A 28 -3.849 12.900 1.010 1.00 0.00 O ATOM 403 CB ASN A 28 -2.706 13.026 3.469 1.00 0.00 C ATOM 404 CG ASN A 28 -2.739 14.520 3.216 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.750 15.220 3.431 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.882 15.017 2.757 1.00 0.00 N ATOM 0 H ASN A 28 -0.691 13.527 1.288 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.788 11.243 2.699 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.726 12.651 3.549 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.220 12.833 4.425 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.965 16.016 2.569 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.677 14.400 2.593 1.00 0.00 H new ATOM 413 N ALA A 29 -2.414 11.407 0.132 1.00 0.00 N ATOM 414 CA ALA A 29 -3.157 11.289 -1.118 1.00 0.00 C ATOM 415 C ALA A 29 -2.936 9.931 -1.776 1.00 0.00 C ATOM 416 O ALA A 29 -3.892 9.250 -2.147 1.00 0.00 O ATOM 417 CB ALA A 29 -2.764 12.407 -2.072 1.00 0.00 C ATOM 0 H ALA A 29 -1.575 10.830 0.185 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.218 11.376 -0.883 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.326 12.307 -3.001 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.987 13.371 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.697 12.345 -2.285 1.00 0.00 H new ATOM 423 N PHE A 30 -1.675 9.543 -1.924 1.00 0.00 N ATOM 424 CA PHE A 30 -1.340 8.265 -2.543 1.00 0.00 C ATOM 425 C PHE A 30 -1.369 7.134 -1.519 1.00 0.00 C ATOM 426 O PHE A 30 -0.399 6.389 -1.374 1.00 0.00 O ATOM 427 CB PHE A 30 0.040 8.341 -3.202 1.00 0.00 C ATOM 428 CG PHE A 30 0.084 9.240 -4.405 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.179 10.595 -4.285 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.391 8.728 -5.656 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.137 11.424 -5.391 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.433 9.551 -6.765 1.00 0.00 C ATOM 433 CZ PHE A 30 0.171 10.901 -6.633 1.00 0.00 C ATOM 0 H PHE A 30 -0.869 10.093 -1.625 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.089 8.053 -3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.765 8.694 -2.468 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.348 7.338 -3.497 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.420 11.008 -3.317 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.600 7.674 -5.765 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.345 12.479 -5.285 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.671 9.139 -7.735 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.207 11.546 -7.498 1.00 0.00 H new ATOM 443 N CYS A 31 -2.489 7.009 -0.813 1.00 0.00 N ATOM 444 CA CYS A 31 -2.646 5.966 0.197 1.00 0.00 C ATOM 445 C CYS A 31 -3.404 4.772 -0.370 1.00 0.00 C ATOM 446 O CYS A 31 -4.624 4.823 -0.549 1.00 0.00 O ATOM 447 CB CYS A 31 -3.375 6.518 1.422 1.00 0.00 C ATOM 448 SG CYS A 31 -2.683 8.080 2.056 1.00 0.00 S ATOM 0 H CYS A 31 -3.301 7.616 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.653 5.632 0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.424 6.674 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.347 5.771 2.216 1.00 0.00 H new ATOM 453 N TYR A 32 -2.678 3.696 -0.656 1.00 0.00 N ATOM 454 CA TYR A 32 -3.292 2.496 -1.209 1.00 0.00 C ATOM 455 C TYR A 32 -2.756 1.234 -0.540 1.00 0.00 C ATOM 456 O TYR A 32 -1.841 1.293 0.281 1.00 0.00 O ATOM 457 CB TYR A 32 -3.058 2.428 -2.720 1.00 0.00 C ATOM 458 CG TYR A 32 -1.627 2.131 -3.108 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.604 3.021 -2.799 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.298 0.964 -3.785 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.704 2.754 -3.155 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.007 0.691 -4.143 1.00 0.00 C ATOM 463 CZ TYR A 32 1.004 1.588 -3.827 1.00 0.00 C ATOM 464 OH TYR A 32 2.306 1.320 -4.182 1.00 0.00 O ATOM 0 H TYR A 32 -1.670 3.631 -0.515 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.363 2.552 -1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.705 1.660 -3.143 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.355 3.377 -3.166 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.836 3.935 -2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.076 0.258 -4.036 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.488 3.455 -2.908 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.245 -0.222 -4.669 1.00 0.00 H new ATOM 0 HH TYR A 32 2.347 0.459 -4.648 1.00 0.00 H new ATOM 474 N CYS A 33 -3.339 0.095 -0.898 1.00 0.00 N ATOM 475 CA CYS A 33 -2.934 -1.191 -0.338 1.00 0.00 C ATOM 476 C CYS A 33 -1.429 -1.412 -0.473 1.00 0.00 C ATOM 477 O CYS A 33 -0.859 -1.234 -1.551 1.00 0.00 O ATOM 478 CB CYS A 33 -3.683 -2.328 -1.035 1.00 0.00 C ATOM 479 SG CYS A 33 -3.177 -3.995 -0.494 1.00 0.00 S ATOM 0 H CYS A 33 -4.098 0.036 -1.577 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.184 -1.183 0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.751 -2.208 -0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.529 -2.244 -2.111 1.00 0.00 H new ATOM 484 N ARG A 34 -0.796 -1.819 0.622 1.00 0.00 N ATOM 485 CA ARG A 34 0.636 -2.088 0.628 1.00 0.00 C ATOM 486 C ARG A 34 0.929 -3.362 1.414 1.00 0.00 C ATOM 487 O ARG A 34 0.354 -3.591 2.478 1.00 0.00 O ATOM 488 CB ARG A 34 1.406 -0.907 1.223 1.00 0.00 C ATOM 489 CG ARG A 34 2.308 -0.206 0.221 1.00 0.00 C ATOM 490 CD ARG A 34 3.280 -1.175 -0.430 1.00 0.00 C ATOM 491 NE ARG A 34 4.448 -0.490 -0.972 1.00 0.00 N ATOM 492 CZ ARG A 34 5.597 -1.096 -1.258 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.736 -2.401 -1.064 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.611 -0.393 -1.743 1.00 0.00 N ATOM 0 H ARG A 34 -1.255 -1.970 1.520 1.00 0.00 H new ATOM 0 HA ARG A 34 0.965 -2.227 -0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.695 -0.186 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.010 -1.261 2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.699 0.270 -0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.864 0.586 0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.601 -1.915 0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.773 -1.716 -1.229 1.00 0.00 H new ATOM 0 HE ARG A 34 4.380 0.513 -1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.958 -2.947 -0.693 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.620 -2.858 -1.286 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.509 0.610 -1.896 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.493 -0.855 -1.963 1.00 0.00 H new ATOM 508 N LYS A 35 1.816 -4.195 0.880 1.00 0.00 N ATOM 509 CA LYS A 35 2.168 -5.454 1.530 1.00 0.00 C ATOM 510 C LYS A 35 3.240 -5.266 2.605 1.00 0.00 C ATOM 511 O LYS A 35 4.061 -6.153 2.826 1.00 0.00 O ATOM 512 CB LYS A 35 2.651 -6.467 0.489 1.00 0.00 C ATOM 513 CG LYS A 35 1.796 -6.501 -0.767 1.00 0.00 C ATOM 514 CD LYS A 35 2.281 -7.561 -1.742 1.00 0.00 C ATOM 515 CE LYS A 35 2.209 -8.951 -1.134 1.00 0.00 C ATOM 516 NZ LYS A 35 0.839 -9.276 -0.648 1.00 0.00 N ATOM 0 H LYS A 35 2.304 -4.022 0.001 1.00 0.00 H new ATOM 0 HA LYS A 35 1.269 -5.829 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.679 -6.230 0.213 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.662 -7.460 0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.759 -6.700 -0.497 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.818 -5.524 -1.250 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.676 -7.527 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.308 -7.344 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.515 -9.688 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.914 -9.022 -0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.775 -10.294 -0.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.642 -8.738 0.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.143 -9.024 -1.378 1.00 0.00 H new ATOM 530 N LEU A 36 3.223 -4.118 3.277 1.00 0.00 N ATOM 531 CA LEU A 36 4.185 -3.833 4.332 1.00 0.00 C ATOM 532 C LEU A 36 5.616 -4.053 3.863 1.00 0.00 C ATOM 533 O LEU A 36 6.077 -5.187 3.734 1.00 0.00 O ATOM 534 CB LEU A 36 3.893 -4.687 5.562 1.00 0.00 C ATOM 535 CG LEU A 36 3.098 -3.966 6.645 1.00 0.00 C ATOM 536 CD1 LEU A 36 1.826 -4.729 6.984 1.00 0.00 C ATOM 537 CD2 LEU A 36 3.949 -3.760 7.891 1.00 0.00 C ATOM 0 H LEU A 36 2.551 -3.370 3.107 1.00 0.00 H new ATOM 0 HA LEU A 36 4.082 -2.781 4.597 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.342 -5.575 5.252 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.837 -5.029 5.986 1.00 0.00 H new ATOM 0 HG LEU A 36 2.813 -2.987 6.259 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.277 -4.194 7.759 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.205 -4.815 6.092 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.084 -5.725 7.344 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.362 -3.244 8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.271 -4.728 8.276 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.824 -3.161 7.639 1.00 0.00 H new ATOM 549 N GLY A 37 6.314 -2.956 3.618 1.00 0.00 N ATOM 550 CA GLY A 37 7.692 -3.039 3.173 1.00 0.00 C ATOM 551 C GLY A 37 8.643 -3.397 4.298 1.00 0.00 C ATOM 552 O GLY A 37 9.578 -2.650 4.588 1.00 0.00 O ATOM 0 H GLY A 37 5.952 -2.008 3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.771 -3.786 2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.989 -2.084 2.740 1.00 0.00 H new ATOM 556 N THR A 38 8.409 -4.542 4.935 1.00 0.00 N ATOM 557 CA THR A 38 9.257 -4.990 6.031 1.00 0.00 C ATOM 558 C THR A 38 10.417 -5.829 5.506 1.00 0.00 C ATOM 559 O THR A 38 10.423 -7.052 5.639 1.00 0.00 O ATOM 560 CB THR A 38 8.436 -5.799 7.039 1.00 0.00 C ATOM 561 OG1 THR A 38 7.282 -6.342 6.424 1.00 0.00 O ATOM 562 CG2 THR A 38 7.982 -4.984 8.231 1.00 0.00 C ATOM 0 H THR A 38 7.640 -5.174 4.710 1.00 0.00 H new ATOM 0 HA THR A 38 9.665 -4.111 6.531 1.00 0.00 H new ATOM 0 HB THR A 38 9.103 -6.586 7.391 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.692 -6.719 7.110 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.406 -5.617 8.906 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.853 -4.591 8.756 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.360 -4.156 7.890 1.00 0.00 H new ATOM 570 N ALA A 39 11.397 -5.160 4.908 1.00 0.00 N ATOM 571 CA ALA A 39 12.564 -5.843 4.362 1.00 0.00 C ATOM 572 C ALA A 39 13.343 -6.571 5.452 1.00 0.00 C ATOM 573 O ALA A 39 14.150 -7.456 5.165 1.00 0.00 O ATOM 574 CB ALA A 39 13.464 -4.853 3.637 1.00 0.00 C ATOM 0 H ALA A 39 11.406 -4.147 4.789 1.00 0.00 H new ATOM 0 HA ALA A 39 12.213 -6.589 3.649 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.331 -5.377 3.235 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.910 -4.388 2.821 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.796 -4.084 4.335 1.00 0.00 H new ATOM 580 N MET A 40 13.095 -6.197 6.702 1.00 0.00 N ATOM 581 CA MET A 40 13.772 -6.817 7.833 1.00 0.00 C ATOM 582 C MET A 40 13.058 -8.098 8.255 1.00 0.00 C ATOM 583 O MET A 40 13.694 -9.130 8.471 1.00 0.00 O ATOM 584 CB MET A 40 13.836 -5.842 9.012 1.00 0.00 C ATOM 585 CG MET A 40 15.060 -4.942 8.990 1.00 0.00 C ATOM 586 SD MET A 40 16.381 -5.541 10.061 1.00 0.00 S ATOM 587 CE MET A 40 17.691 -4.386 9.662 1.00 0.00 C ATOM 0 H MET A 40 12.430 -5.467 6.957 1.00 0.00 H new ATOM 0 HA MET A 40 14.786 -7.071 7.525 1.00 0.00 H new ATOM 0 HB2 MET A 40 12.939 -5.222 9.009 1.00 0.00 H new ATOM 0 HB3 MET A 40 13.829 -6.409 9.943 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.432 -4.866 7.968 1.00 0.00 H new ATOM 0 HG3 MET A 40 14.773 -3.937 9.300 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.579 -4.627 10.247 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.926 -4.455 8.600 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.366 -3.372 9.896 1.00 0.00 H new ATOM 597 N ASN A 41 11.736 -8.024 8.370 1.00 0.00 N ATOM 598 CA ASN A 41 10.939 -9.180 8.767 1.00 0.00 C ATOM 599 C ASN A 41 9.538 -9.120 8.160 1.00 0.00 C ATOM 600 O ASN A 41 8.574 -8.767 8.839 1.00 0.00 O ATOM 601 CB ASN A 41 10.846 -9.261 10.292 1.00 0.00 C ATOM 602 CG ASN A 41 10.849 -10.691 10.797 1.00 0.00 C ATOM 603 OD1 ASN A 41 9.795 -11.282 11.030 1.00 0.00 O ATOM 604 ND2 ASN A 41 12.039 -11.254 10.969 1.00 0.00 N ATOM 0 H ASN A 41 11.194 -7.178 8.194 1.00 0.00 H new ATOM 0 HA ASN A 41 11.435 -10.075 8.391 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.684 -8.721 10.733 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.935 -8.763 10.625 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.105 -12.214 11.307 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.887 -10.726 10.763 1.00 0.00 H new ATOM 611 N PRO A 42 9.407 -9.471 6.869 1.00 0.00 N ATOM 612 CA PRO A 42 8.115 -9.462 6.174 1.00 0.00 C ATOM 613 C PRO A 42 7.273 -10.687 6.519 1.00 0.00 C ATOM 614 O PRO A 42 7.781 -11.661 7.076 1.00 0.00 O ATOM 615 CB PRO A 42 8.520 -9.491 4.702 1.00 0.00 C ATOM 616 CG PRO A 42 9.812 -10.235 4.686 1.00 0.00 C ATOM 617 CD PRO A 42 10.505 -9.911 5.985 1.00 0.00 C ATOM 0 HA PRO A 42 7.500 -8.605 6.448 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.767 -9.990 4.093 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.637 -8.484 4.302 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.642 -11.308 4.594 1.00 0.00 H new ATOM 0 HG3 PRO A 42 10.423 -9.935 3.834 1.00 0.00 H new ATOM 0 HD2 PRO A 42 11.021 -10.781 6.391 1.00 0.00 H new ATOM 0 HD3 PRO A 42 11.253 -9.128 5.855 1.00 0.00 H new ATOM 625 N CYS A 43 5.985 -10.639 6.190 1.00 0.00 N ATOM 626 CA CYS A 43 5.084 -11.726 6.456 1.00 0.00 C ATOM 627 C CYS A 43 5.185 -12.787 5.372 1.00 0.00 C ATOM 628 O CYS A 43 6.242 -13.375 5.149 1.00 0.00 O ATOM 629 CB CYS A 43 3.670 -11.171 6.535 1.00 0.00 C ATOM 630 SG CYS A 43 3.466 -9.783 7.697 1.00 0.00 S ATOM 0 H CYS A 43 5.549 -9.839 5.732 1.00 0.00 H new ATOM 0 HA CYS A 43 5.348 -12.199 7.402 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.366 -10.843 5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.994 -11.975 6.827 1.00 0.00 H new ATOM 635 N SER A 44 4.072 -13.015 4.705 1.00 0.00 N ATOM 636 CA SER A 44 4.001 -13.996 3.639 1.00 0.00 C ATOM 637 C SER A 44 4.486 -13.405 2.317 1.00 0.00 C ATOM 638 O SER A 44 3.915 -12.437 1.813 1.00 0.00 O ATOM 639 CB SER A 44 2.571 -14.516 3.487 1.00 0.00 C ATOM 640 OG SER A 44 2.562 -15.884 3.117 1.00 0.00 O ATOM 0 H SER A 44 3.194 -12.528 4.885 1.00 0.00 H new ATOM 0 HA SER A 44 4.655 -14.827 3.903 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.032 -14.386 4.425 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.045 -13.929 2.734 1.00 0.00 H new ATOM 0 HG SER A 44 1.636 -16.193 3.028 1.00 0.00 H new ATOM 646 N ARG A 45 5.541 -13.992 1.762 1.00 0.00 N ATOM 647 CA ARG A 45 6.100 -13.523 0.500 1.00 0.00 C ATOM 648 C ARG A 45 6.847 -14.644 -0.216 1.00 0.00 C ATOM 649 O ARG A 45 7.933 -15.046 0.203 1.00 0.00 O ATOM 650 CB ARG A 45 7.040 -12.339 0.743 1.00 0.00 C ATOM 651 CG ARG A 45 6.493 -11.013 0.240 1.00 0.00 C ATOM 652 CD ARG A 45 6.931 -9.854 1.120 1.00 0.00 C ATOM 653 NE ARG A 45 5.795 -9.067 1.594 1.00 0.00 N ATOM 654 CZ ARG A 45 4.975 -9.459 2.566 1.00 0.00 C ATOM 655 NH1 ARG A 45 5.163 -10.621 3.173 1.00 0.00 N ATOM 656 NH2 ARG A 45 3.965 -8.685 2.933 1.00 0.00 N ATOM 0 H ARG A 45 6.026 -14.793 2.166 1.00 0.00 H new ATOM 0 HA ARG A 45 5.276 -13.199 -0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.240 -12.258 1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.994 -12.537 0.255 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.833 -10.843 -0.782 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.404 -11.056 0.210 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.488 -10.238 1.975 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.610 -9.210 0.561 1.00 0.00 H new ATOM 0 HE ARG A 45 5.620 -8.164 1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.940 -11.221 2.896 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.531 -10.916 3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.815 -7.788 2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.337 -8.986 3.678 1.00 0.00 H new ATOM 670 N THR A 46 6.260 -15.145 -1.296 1.00 0.00 N ATOM 671 CA THR A 46 6.870 -16.220 -2.070 1.00 0.00 C ATOM 672 C THR A 46 6.474 -16.124 -3.541 1.00 0.00 C ATOM 673 O THR A 46 7.222 -15.488 -4.314 1.00 0.00 O ATOM 674 CB THR A 46 6.460 -17.581 -1.508 1.00 0.00 C ATOM 675 OG1 THR A 46 6.120 -17.474 -0.137 1.00 0.00 O ATOM 676 CG2 THR A 46 7.542 -18.630 -1.633 1.00 0.00 C ATOM 677 OXT THR A 46 5.422 -16.686 -3.906 1.00 0.00 O ATOM 0 H THR A 46 5.361 -14.824 -1.656 1.00 0.00 H new ATOM 0 HA THR A 46 7.953 -16.117 -1.995 1.00 0.00 H new ATOM 0 HB THR A 46 5.603 -17.895 -2.104 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.859 -18.354 0.205 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.186 -19.572 -1.215 1.00 0.00 H new ATOM 0 HG22 THR A 46 7.792 -18.771 -2.684 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.429 -18.304 -1.090 1.00 0.00 H new TER 685 THR A 46