USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 309 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+ 146:sc= 1.07 (180deg=0.0806) USER MOD Single : A 5 HIS : no HD1:sc= -1.15 X(o=-1.2,f=-0.98) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN :FLIP amide:sc= -1.33 F(o=-3.3,f=-1.3) 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= -1.55 K(o=-1.5,f=-5.4!) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.574 USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= 0.934 (180deg=0.671) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0409 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -1.09 K(o=-1.1,f=-3.1!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.773 -4.463 3.342 1.00 0.00 N ATOM 2 CA CYS A 1 -11.462 -3.762 3.257 1.00 0.00 C ATOM 3 C CYS A 1 -11.110 -3.442 1.805 1.00 0.00 C ATOM 4 O CYS A 1 -11.982 -3.433 0.934 1.00 0.00 O ATOM 5 CB CYS A 1 -10.361 -4.637 3.886 1.00 0.00 C ATOM 6 SG CYS A 1 -10.942 -6.150 4.726 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.751 -5.146 4.126 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.528 -3.768 3.509 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.956 -4.966 2.450 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.535 -2.823 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.658 -4.924 3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.808 -4.033 4.605 1.00 0.00 H new ATOM 11 N VAL A 2 -9.830 -3.184 1.550 1.00 0.00 N ATOM 12 CA VAL A 2 -9.368 -2.869 0.205 1.00 0.00 C ATOM 13 C VAL A 2 -8.871 -4.114 -0.506 1.00 0.00 C ATOM 14 O VAL A 2 -8.604 -5.137 0.124 1.00 0.00 O ATOM 15 CB VAL A 2 -8.242 -1.815 0.227 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.011 -1.246 -1.164 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.566 -0.703 1.213 1.00 0.00 C ATOM 0 H VAL A 2 -9.096 -3.187 2.258 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.222 -2.461 -0.336 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.324 -2.305 0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.213 -0.505 -1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.727 -2.050 -1.843 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.927 -0.775 -1.521 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.759 0.030 1.213 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.497 -0.217 0.921 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.674 -1.123 2.213 1.00 0.00 H new ATOM 27 N ARG A 3 -8.764 -4.026 -1.823 1.00 0.00 N ATOM 28 CA ARG A 3 -8.313 -5.151 -2.619 1.00 0.00 C ATOM 29 C ARG A 3 -6.798 -5.305 -2.538 1.00 0.00 C ATOM 30 O ARG A 3 -6.156 -4.759 -1.641 1.00 0.00 O ATOM 31 CB ARG A 3 -8.759 -4.981 -4.074 1.00 0.00 C ATOM 32 CG ARG A 3 -10.243 -4.684 -4.222 1.00 0.00 C ATOM 33 CD ARG A 3 -10.492 -3.223 -4.562 1.00 0.00 C ATOM 34 NE ARG A 3 -11.851 -2.808 -4.227 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.932 -3.194 -4.904 1.00 0.00 C ATOM 36 NH1 ARG A 3 -12.815 -4.006 -5.948 1.00 0.00 N ATOM 37 NH2 ARG A 3 -14.132 -2.769 -4.534 1.00 0.00 N ATOM 0 H ARG A 3 -8.984 -3.187 -2.360 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.765 -6.058 -2.217 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.187 -4.172 -4.529 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.521 -5.890 -4.627 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.665 -5.317 -5.003 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.759 -4.935 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.779 -2.599 -4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.316 -3.063 -5.626 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.981 -2.187 -3.429 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.894 -4.338 -6.236 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.646 -4.298 -6.462 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.228 -2.147 -3.731 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.960 -3.064 -5.052 1.00 0.00 H new ATOM 51 N LEU A 4 -6.232 -6.059 -3.473 1.00 0.00 N ATOM 52 CA LEU A 4 -4.799 -6.297 -3.503 1.00 0.00 C ATOM 53 C LEU A 4 -4.036 -5.017 -3.813 1.00 0.00 C ATOM 54 O LEU A 4 -2.915 -4.822 -3.344 1.00 0.00 O ATOM 55 CB LEU A 4 -4.480 -7.355 -4.555 1.00 0.00 C ATOM 56 CG LEU A 4 -3.019 -7.782 -4.600 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.786 -8.990 -3.706 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.588 -8.079 -6.029 1.00 0.00 C ATOM 0 H LEU A 4 -6.749 -6.517 -4.223 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.488 -6.648 -2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.096 -8.234 -4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.763 -6.971 -5.535 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.411 -6.958 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.736 -9.280 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.048 -8.738 -2.678 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.406 -9.819 -4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.541 -8.382 -6.038 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.202 -8.883 -6.435 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.712 -7.185 -6.640 1.00 0.00 H new ATOM 70 N HIS A 5 -4.649 -4.147 -4.604 1.00 0.00 N ATOM 71 CA HIS A 5 -4.030 -2.889 -4.973 1.00 0.00 C ATOM 72 C HIS A 5 -5.079 -1.844 -5.339 1.00 0.00 C ATOM 73 O HIS A 5 -5.356 -1.609 -6.515 1.00 0.00 O ATOM 74 CB HIS A 5 -3.055 -3.088 -6.134 1.00 0.00 C ATOM 75 CG HIS A 5 -3.534 -4.061 -7.165 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.694 -4.926 -7.835 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.779 -4.308 -7.637 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.402 -5.661 -8.676 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.669 -5.306 -8.574 1.00 0.00 N ATOM 0 H HIS A 5 -5.577 -4.293 -5.002 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.476 -2.526 -4.108 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.873 -2.126 -6.613 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.099 -3.433 -5.739 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.689 -3.812 -7.333 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -3.010 -6.422 -9.334 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.442 -5.708 -9.105 1.00 0.00 H new ATOM 88 N GLU A 6 -5.653 -1.215 -4.318 1.00 0.00 N ATOM 89 CA GLU A 6 -6.665 -0.188 -4.522 1.00 0.00 C ATOM 90 C GLU A 6 -6.452 0.972 -3.554 1.00 0.00 C ATOM 91 O GLU A 6 -5.623 0.890 -2.649 1.00 0.00 O ATOM 92 CB GLU A 6 -8.067 -0.774 -4.339 1.00 0.00 C ATOM 93 CG GLU A 6 -9.004 -0.483 -5.501 1.00 0.00 C ATOM 94 CD GLU A 6 -8.518 -1.081 -6.806 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.863 -2.246 -7.091 1.00 0.00 O ATOM 96 OE2 GLU A 6 -7.791 -0.382 -7.544 1.00 0.00 O ATOM 0 H GLU A 6 -5.433 -1.400 -3.339 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.572 0.186 -5.542 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.987 -1.853 -4.209 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.502 -0.374 -3.423 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.994 -0.877 -5.272 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.109 0.596 -5.617 1.00 0.00 H new ATOM 103 N SER A 7 -7.202 2.053 -3.752 1.00 0.00 N ATOM 104 CA SER A 7 -7.087 3.229 -2.896 1.00 0.00 C ATOM 105 C SER A 7 -8.015 3.126 -1.689 1.00 0.00 C ATOM 106 O SER A 7 -9.085 2.523 -1.764 1.00 0.00 O ATOM 107 CB SER A 7 -7.406 4.495 -3.692 1.00 0.00 C ATOM 108 OG SER A 7 -8.753 4.496 -4.132 1.00 0.00 O ATOM 0 H SER A 7 -7.894 2.138 -4.496 1.00 0.00 H new ATOM 0 HA SER A 7 -6.060 3.281 -2.533 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.222 5.373 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.739 4.565 -4.552 1.00 0.00 H new ATOM 0 HG SER A 7 -8.932 5.317 -4.637 1.00 0.00 H new ATOM 114 N CYS A 8 -7.595 3.725 -0.578 1.00 0.00 N ATOM 115 CA CYS A 8 -8.384 3.708 0.651 1.00 0.00 C ATOM 116 C CYS A 8 -8.761 5.125 1.089 1.00 0.00 C ATOM 117 O CYS A 8 -9.471 5.302 2.078 1.00 0.00 O ATOM 118 CB CYS A 8 -7.605 3.014 1.768 1.00 0.00 C ATOM 119 SG CYS A 8 -6.013 3.805 2.159 1.00 0.00 S ATOM 0 H CYS A 8 -6.711 4.229 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.302 3.156 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.220 2.993 2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.424 1.978 1.482 1.00 0.00 H new ATOM 124 N LEU A 9 -8.277 6.122 0.342 1.00 0.00 N ATOM 125 CA LEU A 9 -8.543 7.541 0.625 1.00 0.00 C ATOM 126 C LEU A 9 -8.878 7.799 2.096 1.00 0.00 C ATOM 127 O LEU A 9 -10.021 7.632 2.523 1.00 0.00 O ATOM 128 CB LEU A 9 -9.685 8.048 -0.259 1.00 0.00 C ATOM 129 CG LEU A 9 -10.814 7.044 -0.500 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.096 7.763 -0.887 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.415 6.045 -1.576 1.00 0.00 C ATOM 0 H LEU A 9 -7.689 5.971 -0.477 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.625 8.085 0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.107 8.943 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.273 8.346 -1.223 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.995 6.499 0.427 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.887 7.032 -1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.391 8.439 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.931 8.334 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.229 5.338 -1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.207 6.575 -2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.523 5.506 -1.259 1.00 0.00 H new ATOM 143 N GLY A 10 -7.873 8.214 2.862 1.00 0.00 N ATOM 144 CA GLY A 10 -8.078 8.495 4.273 1.00 0.00 C ATOM 145 C GLY A 10 -7.370 7.507 5.183 1.00 0.00 C ATOM 146 O GLY A 10 -7.367 7.676 6.401 1.00 0.00 O ATOM 0 H GLY A 10 -6.920 8.361 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.723 9.502 4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.146 8.479 4.490 1.00 0.00 H new ATOM 150 N GLN A 11 -6.777 6.472 4.591 1.00 0.00 N ATOM 151 CA GLN A 11 -6.065 5.443 5.346 1.00 0.00 C ATOM 152 C GLN A 11 -6.975 4.777 6.380 1.00 0.00 C ATOM 153 O GLN A 11 -6.494 4.146 7.321 1.00 0.00 O ATOM 154 CB GLN A 11 -4.811 6.029 6.017 1.00 0.00 C ATOM 155 CG GLN A 11 -5.077 6.810 7.297 1.00 0.00 C ATOM 156 CD GLN A 11 -3.984 6.621 8.331 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.834 5.541 8.901 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.214 7.674 8.576 1.00 0.00 N ATOM 0 H GLN A 11 -6.776 6.323 3.582 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.749 4.674 4.641 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.122 5.215 6.242 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.308 6.685 5.306 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.169 7.870 7.060 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.031 6.494 7.720 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.375 8.550 8.079 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.461 7.607 9.261 1.00 0.00 H new ATOM 167 N GLN A 12 -8.286 4.912 6.194 1.00 0.00 N ATOM 168 CA GLN A 12 -9.252 4.316 7.103 1.00 0.00 C ATOM 169 C GLN A 12 -9.615 2.903 6.652 1.00 0.00 C ATOM 170 O GLN A 12 -10.035 2.071 7.455 1.00 0.00 O ATOM 171 CB GLN A 12 -10.524 5.173 7.197 1.00 0.00 C ATOM 172 CG GLN A 12 -10.395 6.577 6.619 1.00 0.00 C ATOM 173 CD GLN A 12 -10.997 6.701 5.231 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.862 5.652 4.425 1.00 0.00 O flip ATOM 175 NE2 GLN A 12 -11.579 7.729 4.886 1.00 0.00 N flip ATOM 0 H GLN A 12 -8.701 5.430 5.420 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.791 4.268 8.090 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.332 4.656 6.680 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.815 5.252 8.245 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.885 7.286 7.287 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.341 6.853 6.579 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.661 8.511 5.535 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.980 7.799 3.951 1.00 0.00 H new ATOM 184 N VAL A 13 -9.456 2.645 5.356 1.00 0.00 N ATOM 185 CA VAL A 13 -9.772 1.339 4.788 1.00 0.00 C ATOM 186 C VAL A 13 -8.510 0.513 4.553 1.00 0.00 C ATOM 187 O VAL A 13 -7.887 0.609 3.498 1.00 0.00 O ATOM 188 CB VAL A 13 -10.531 1.484 3.455 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.020 0.129 2.967 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.692 2.454 3.605 1.00 0.00 C ATOM 0 H VAL A 13 -9.110 3.325 4.679 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.404 0.824 5.511 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.844 1.886 2.710 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.554 0.253 2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.167 -0.533 2.817 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.690 -0.305 3.709 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.216 2.544 2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.380 2.083 4.365 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.313 3.431 3.904 1.00 0.00 H new ATOM 200 N PRO A 14 -8.113 -0.317 5.536 1.00 0.00 N ATOM 201 CA PRO A 14 -6.920 -1.161 5.416 1.00 0.00 C ATOM 202 C PRO A 14 -7.100 -2.268 4.385 1.00 0.00 C ATOM 203 O PRO A 14 -8.223 -2.642 4.051 1.00 0.00 O ATOM 204 CB PRO A 14 -6.758 -1.761 6.813 1.00 0.00 C ATOM 205 CG PRO A 14 -8.122 -1.713 7.413 1.00 0.00 C ATOM 206 CD PRO A 14 -8.794 -0.500 6.833 1.00 0.00 C ATOM 0 HA PRO A 14 -6.053 -0.591 5.082 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.385 -2.784 6.763 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.045 -1.190 7.408 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.682 -2.618 7.178 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.067 -1.645 8.499 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.865 -0.657 6.706 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.674 0.372 7.476 1.00 0.00 H new ATOM 214 N CYS A 15 -5.985 -2.786 3.886 1.00 0.00 N ATOM 215 CA CYS A 15 -6.021 -3.852 2.891 1.00 0.00 C ATOM 216 C CYS A 15 -6.617 -5.131 3.467 1.00 0.00 C ATOM 217 O CYS A 15 -6.244 -5.567 4.555 1.00 0.00 O ATOM 218 CB CYS A 15 -4.619 -4.137 2.356 1.00 0.00 C ATOM 219 SG CYS A 15 -4.601 -5.065 0.789 1.00 0.00 S ATOM 0 H CYS A 15 -5.047 -2.487 4.152 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.656 -3.512 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.096 -3.191 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.062 -4.699 3.106 1.00 0.00 H new ATOM 224 N CYS A 16 -7.536 -5.731 2.721 1.00 0.00 N ATOM 225 CA CYS A 16 -8.179 -6.971 3.142 1.00 0.00 C ATOM 226 C CYS A 16 -7.221 -8.161 3.030 1.00 0.00 C ATOM 227 O CYS A 16 -7.574 -9.282 3.400 1.00 0.00 O ATOM 228 CB CYS A 16 -9.427 -7.228 2.299 1.00 0.00 C ATOM 229 SG CYS A 16 -10.939 -7.564 3.266 1.00 0.00 S ATOM 0 H CYS A 16 -7.854 -5.378 1.818 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.465 -6.862 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.604 -6.362 1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.237 -8.075 1.640 1.00 0.00 H new ATOM 234 N ASP A 17 -6.017 -7.922 2.509 1.00 0.00 N ATOM 235 CA ASP A 17 -5.034 -8.989 2.344 1.00 0.00 C ATOM 236 C ASP A 17 -4.128 -9.115 3.570 1.00 0.00 C ATOM 237 O ASP A 17 -3.724 -8.113 4.165 1.00 0.00 O ATOM 238 CB ASP A 17 -4.190 -8.737 1.094 1.00 0.00 C ATOM 239 CG ASP A 17 -4.023 -9.986 0.249 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.028 -10.694 0.032 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.887 -10.253 -0.199 1.00 0.00 O ATOM 0 H ASP A 17 -5.702 -7.004 2.196 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.577 -9.927 2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.657 -7.956 0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.208 -8.368 1.390 1.00 0.00 H new ATOM 246 N PRO A 18 -3.782 -10.357 3.958 1.00 0.00 N ATOM 247 CA PRO A 18 -2.911 -10.611 5.108 1.00 0.00 C ATOM 248 C PRO A 18 -1.579 -9.886 4.980 1.00 0.00 C ATOM 249 O PRO A 18 -0.951 -9.901 3.921 1.00 0.00 O ATOM 250 CB PRO A 18 -2.703 -12.133 5.089 1.00 0.00 C ATOM 251 CG PRO A 18 -3.135 -12.575 3.731 1.00 0.00 C ATOM 252 CD PRO A 18 -4.199 -11.607 3.303 1.00 0.00 C ATOM 0 HA PRO A 18 -3.350 -10.251 6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.659 -12.389 5.272 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.292 -12.620 5.866 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.298 -12.569 3.033 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.521 -13.594 3.756 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.239 -11.502 2.219 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.190 -11.924 3.629 1.00 0.00 H new ATOM 260 N CYS A 19 -1.155 -9.243 6.062 1.00 0.00 N ATOM 261 CA CYS A 19 0.099 -8.500 6.068 1.00 0.00 C ATOM 262 C CYS A 19 0.050 -7.336 5.077 1.00 0.00 C ATOM 263 O CYS A 19 1.082 -6.753 4.743 1.00 0.00 O ATOM 264 CB CYS A 19 1.271 -9.427 5.733 1.00 0.00 C ATOM 265 SG CYS A 19 2.911 -8.643 5.878 1.00 0.00 S ATOM 0 H CYS A 19 -1.662 -9.221 6.947 1.00 0.00 H new ATOM 0 HA CYS A 19 0.245 -8.093 7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.235 -10.293 6.394 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.147 -9.798 4.716 1.00 0.00 H new ATOM 270 N ALA A 20 -1.150 -6.993 4.610 1.00 0.00 N ATOM 271 CA ALA A 20 -1.310 -5.896 3.667 1.00 0.00 C ATOM 272 C ALA A 20 -1.940 -4.684 4.343 1.00 0.00 C ATOM 273 O ALA A 20 -2.965 -4.799 5.014 1.00 0.00 O ATOM 274 CB ALA A 20 -2.145 -6.335 2.474 1.00 0.00 C ATOM 0 H ALA A 20 -2.019 -7.459 4.870 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.321 -5.609 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.254 -5.502 1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.651 -7.165 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.130 -6.653 2.816 1.00 0.00 H new ATOM 280 N THR A 21 -1.323 -3.523 4.159 1.00 0.00 N ATOM 281 CA THR A 21 -1.823 -2.289 4.751 1.00 0.00 C ATOM 282 C THR A 21 -1.775 -1.147 3.743 1.00 0.00 C ATOM 283 O THR A 21 -0.846 -1.051 2.941 1.00 0.00 O ATOM 284 CB THR A 21 -1.009 -1.926 5.993 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.545 -0.777 6.625 1.00 0.00 O ATOM 286 CG2 THR A 21 0.448 -1.648 5.695 1.00 0.00 C ATOM 0 H THR A 21 -0.475 -3.411 3.604 1.00 0.00 H new ATOM 0 HA THR A 21 -2.861 -2.449 5.043 1.00 0.00 H new ATOM 0 HB THR A 21 -1.069 -2.799 6.643 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.012 -0.561 7.418 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.967 -1.397 6.620 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.904 -2.533 5.252 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.524 -0.813 4.998 1.00 0.00 H new ATOM 294 N CYS A 22 -2.785 -0.285 3.788 1.00 0.00 N ATOM 295 CA CYS A 22 -2.861 0.853 2.881 1.00 0.00 C ATOM 296 C CYS A 22 -1.861 1.935 3.274 1.00 0.00 C ATOM 297 O CYS A 22 -1.860 2.409 4.410 1.00 0.00 O ATOM 298 CB CYS A 22 -4.275 1.428 2.874 1.00 0.00 C ATOM 299 SG CYS A 22 -4.635 2.498 1.446 1.00 0.00 S ATOM 0 H CYS A 22 -3.563 -0.353 4.444 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.611 0.504 1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.990 0.606 2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.428 1.999 3.790 1.00 0.00 H new ATOM 304 N TYR A 23 -1.017 2.329 2.326 1.00 0.00 N ATOM 305 CA TYR A 23 -0.021 3.364 2.575 1.00 0.00 C ATOM 306 C TYR A 23 -0.049 4.418 1.469 1.00 0.00 C ATOM 307 O TYR A 23 -0.443 4.134 0.338 1.00 0.00 O ATOM 308 CB TYR A 23 1.380 2.744 2.702 1.00 0.00 C ATOM 309 CG TYR A 23 2.139 2.630 1.394 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.565 2.026 0.284 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.432 3.125 1.278 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.257 1.920 -0.906 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.131 3.022 0.090 1.00 0.00 C ATOM 314 CZ TYR A 23 3.539 2.419 -0.999 1.00 0.00 C ATOM 315 OH TYR A 23 4.231 2.315 -2.185 1.00 0.00 O ATOM 0 H TYR A 23 -1.003 1.948 1.380 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.264 3.855 3.517 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.967 3.344 3.397 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.285 1.750 3.140 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.561 1.633 0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.898 3.598 2.130 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.796 1.448 -1.761 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.135 3.412 0.015 1.00 0.00 H new ATOM 0 HH TYR A 23 5.119 2.717 -2.082 1.00 0.00 H new ATOM 325 N CYS A 24 0.364 5.635 1.809 1.00 0.00 N ATOM 326 CA CYS A 24 0.378 6.732 0.848 1.00 0.00 C ATOM 327 C CYS A 24 1.774 6.942 0.274 1.00 0.00 C ATOM 328 O CYS A 24 2.769 6.885 0.994 1.00 0.00 O ATOM 329 CB CYS A 24 -0.116 8.021 1.508 1.00 0.00 C ATOM 330 SG CYS A 24 -1.576 7.800 2.576 1.00 0.00 S ATOM 0 H CYS A 24 0.693 5.886 2.741 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.292 6.470 0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.694 8.446 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.355 8.746 0.730 1.00 0.00 H new ATOM 335 N ARG A 25 1.837 7.191 -1.032 1.00 0.00 N ATOM 336 CA ARG A 25 3.111 7.416 -1.705 1.00 0.00 C ATOM 337 C ARG A 25 3.691 8.782 -1.354 1.00 0.00 C ATOM 338 O ARG A 25 4.836 9.086 -1.686 1.00 0.00 O ATOM 339 CB ARG A 25 2.944 7.283 -3.215 1.00 0.00 C ATOM 340 CG ARG A 25 3.726 6.125 -3.816 1.00 0.00 C ATOM 341 CD ARG A 25 5.226 6.369 -3.748 1.00 0.00 C ATOM 342 NE ARG A 25 5.881 5.483 -2.788 1.00 0.00 N ATOM 343 CZ ARG A 25 7.186 5.223 -2.791 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.979 5.778 -3.696 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.699 4.405 -1.882 1.00 0.00 N ATOM 0 H ARG A 25 1.022 7.242 -1.643 1.00 0.00 H new ATOM 0 HA ARG A 25 3.811 6.656 -1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.886 7.154 -3.445 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.263 8.211 -3.690 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.482 5.205 -3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.426 5.982 -4.854 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.663 6.220 -4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.413 7.406 -3.470 1.00 0.00 H new ATOM 0 HE ARG A 25 5.304 5.038 -2.074 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.590 6.409 -4.396 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.978 5.574 -3.692 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.093 3.976 -1.182 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.699 4.205 -1.883 1.00 0.00 H new ATOM 359 N PHE A 26 2.892 9.598 -0.678 1.00 0.00 N ATOM 360 CA PHE A 26 3.310 10.928 -0.270 1.00 0.00 C ATOM 361 C PHE A 26 2.730 11.241 1.107 1.00 0.00 C ATOM 362 O PHE A 26 2.389 10.328 1.860 1.00 0.00 O ATOM 363 CB PHE A 26 2.846 11.961 -1.305 1.00 0.00 C ATOM 364 CG PHE A 26 3.960 12.796 -1.877 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.211 12.249 -2.118 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.749 14.132 -2.180 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.229 13.019 -2.647 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.765 14.907 -2.708 1.00 0.00 C ATOM 369 CZ PHE A 26 6.006 14.349 -2.942 1.00 0.00 C ATOM 0 H PHE A 26 1.941 9.356 -0.400 1.00 0.00 H new ATOM 0 HA PHE A 26 4.398 10.970 -0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.339 11.443 -2.119 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.112 12.621 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.392 11.209 -1.890 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.779 14.573 -2.002 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.199 12.580 -2.830 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.588 15.947 -2.937 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.801 14.952 -3.355 1.00 0.00 H new ATOM 379 N PHE A 27 2.609 12.520 1.437 1.00 0.00 N ATOM 380 CA PHE A 27 2.064 12.919 2.715 1.00 0.00 C ATOM 381 C PHE A 27 0.677 12.315 2.913 1.00 0.00 C ATOM 382 O PHE A 27 0.477 11.462 3.778 1.00 0.00 O ATOM 383 CB PHE A 27 1.992 14.447 2.813 1.00 0.00 C ATOM 384 CG PHE A 27 2.546 15.197 1.631 1.00 0.00 C ATOM 385 CD1 PHE A 27 3.912 15.387 1.493 1.00 0.00 C ATOM 386 CD2 PHE A 27 1.699 15.718 0.668 1.00 0.00 C ATOM 387 CE1 PHE A 27 4.423 16.083 0.413 1.00 0.00 C ATOM 388 CE2 PHE A 27 2.204 16.414 -0.415 1.00 0.00 C ATOM 389 CZ PHE A 27 3.567 16.597 -0.542 1.00 0.00 C ATOM 0 H PHE A 27 2.883 13.295 0.833 1.00 0.00 H new ATOM 0 HA PHE A 27 2.723 12.549 3.501 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.950 14.737 2.950 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.530 14.763 3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.585 14.987 2.237 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.632 15.579 0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.489 16.225 0.316 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.533 16.814 -1.161 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.963 17.141 -1.387 1.00 0.00 H new ATOM 399 N ASN A 28 -0.272 12.756 2.097 1.00 0.00 N ATOM 400 CA ASN A 28 -1.638 12.257 2.167 1.00 0.00 C ATOM 401 C ASN A 28 -2.352 12.448 0.833 1.00 0.00 C ATOM 402 O ASN A 28 -3.074 13.425 0.642 1.00 0.00 O ATOM 403 CB ASN A 28 -2.410 12.970 3.279 1.00 0.00 C ATOM 404 CG ASN A 28 -2.299 14.479 3.187 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.217 15.044 3.349 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.421 15.139 2.927 1.00 0.00 N ATOM 0 H ASN A 28 -0.119 13.461 1.376 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.599 11.191 2.391 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.460 12.682 3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.034 12.640 4.247 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.409 16.156 2.854 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.295 14.629 2.800 1.00 0.00 H new ATOM 413 N ALA A 29 -2.142 11.515 -0.094 1.00 0.00 N ATOM 414 CA ALA A 29 -2.771 11.604 -1.408 1.00 0.00 C ATOM 415 C ALA A 29 -3.005 10.225 -2.019 1.00 0.00 C ATOM 416 O ALA A 29 -4.117 9.701 -1.976 1.00 0.00 O ATOM 417 CB ALA A 29 -1.922 12.458 -2.339 1.00 0.00 C ATOM 0 H ALA A 29 -1.547 10.697 0.039 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.746 12.075 -1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.401 12.517 -3.316 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.821 13.460 -1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.935 12.009 -2.446 1.00 0.00 H new ATOM 423 N PHE A 30 -1.958 9.646 -2.597 1.00 0.00 N ATOM 424 CA PHE A 30 -2.062 8.333 -3.225 1.00 0.00 C ATOM 425 C PHE A 30 -1.904 7.215 -2.198 1.00 0.00 C ATOM 426 O PHE A 30 -0.837 6.616 -2.077 1.00 0.00 O ATOM 427 CB PHE A 30 -1.011 8.188 -4.329 1.00 0.00 C ATOM 428 CG PHE A 30 -1.560 7.636 -5.612 1.00 0.00 C ATOM 429 CD1 PHE A 30 -2.397 6.531 -5.604 1.00 0.00 C ATOM 430 CD2 PHE A 30 -1.242 8.222 -6.826 1.00 0.00 C ATOM 431 CE1 PHE A 30 -2.906 6.020 -6.782 1.00 0.00 C ATOM 432 CE2 PHE A 30 -1.747 7.715 -8.009 1.00 0.00 C ATOM 433 CZ PHE A 30 -2.581 6.613 -7.987 1.00 0.00 C ATOM 0 H PHE A 30 -1.029 10.064 -2.644 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.055 8.249 -3.666 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.564 9.163 -4.524 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.212 7.536 -3.975 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.654 6.064 -4.665 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.592 9.084 -6.849 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.557 5.158 -6.761 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.490 8.180 -8.949 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.978 6.216 -8.910 1.00 0.00 H new ATOM 443 N CYS A 31 -2.978 6.940 -1.463 1.00 0.00 N ATOM 444 CA CYS A 31 -2.961 5.894 -0.447 1.00 0.00 C ATOM 445 C CYS A 31 -3.662 4.635 -0.945 1.00 0.00 C ATOM 446 O CYS A 31 -4.872 4.639 -1.181 1.00 0.00 O ATOM 447 CB CYS A 31 -3.628 6.391 0.838 1.00 0.00 C ATOM 448 SG CYS A 31 -3.146 8.082 1.322 1.00 0.00 S ATOM 0 H CYS A 31 -3.870 7.427 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.921 5.646 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.710 6.356 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.381 5.708 1.651 1.00 0.00 H new ATOM 453 N TYR A 32 -2.898 3.558 -1.103 1.00 0.00 N ATOM 454 CA TYR A 32 -3.452 2.291 -1.571 1.00 0.00 C ATOM 455 C TYR A 32 -2.872 1.113 -0.794 1.00 0.00 C ATOM 456 O TYR A 32 -1.879 1.254 -0.080 1.00 0.00 O ATOM 457 CB TYR A 32 -3.202 2.103 -3.072 1.00 0.00 C ATOM 458 CG TYR A 32 -1.939 2.763 -3.584 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.759 2.718 -2.852 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.930 3.430 -4.802 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.393 3.320 -3.320 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.780 4.033 -5.277 1.00 0.00 C ATOM 463 CZ TYR A 32 0.377 3.977 -4.532 1.00 0.00 C ATOM 464 OH TYR A 32 1.525 4.576 -5.001 1.00 0.00 O ATOM 0 H TYR A 32 -1.896 3.537 -0.914 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.528 2.322 -1.397 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.153 1.036 -3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.054 2.501 -3.622 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.742 2.204 -1.902 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.836 3.479 -5.388 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.302 3.276 -2.739 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.789 4.545 -6.228 1.00 0.00 H new ATOM 0 HH TYR A 32 1.345 4.994 -5.869 1.00 0.00 H new ATOM 474 N CYS A 33 -3.506 -0.049 -0.936 1.00 0.00 N ATOM 475 CA CYS A 33 -3.063 -1.258 -0.246 1.00 0.00 C ATOM 476 C CYS A 33 -1.607 -1.581 -0.574 1.00 0.00 C ATOM 477 O CYS A 33 -1.162 -1.425 -1.710 1.00 0.00 O ATOM 478 CB CYS A 33 -3.966 -2.442 -0.623 1.00 0.00 C ATOM 479 SG CYS A 33 -3.225 -4.089 -0.338 1.00 0.00 S ATOM 0 H CYS A 33 -4.329 -0.179 -1.524 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.135 -1.080 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.892 -2.371 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.234 -2.356 -1.676 1.00 0.00 H new ATOM 484 N ARG A 34 -0.877 -2.046 0.436 1.00 0.00 N ATOM 485 CA ARG A 34 0.524 -2.410 0.271 1.00 0.00 C ATOM 486 C ARG A 34 0.824 -3.707 1.015 1.00 0.00 C ATOM 487 O ARG A 34 0.560 -3.820 2.211 1.00 0.00 O ATOM 488 CB ARG A 34 1.430 -1.291 0.784 1.00 0.00 C ATOM 489 CG ARG A 34 2.835 -1.328 0.203 1.00 0.00 C ATOM 490 CD ARG A 34 3.850 -1.840 1.214 1.00 0.00 C ATOM 491 NE ARG A 34 4.930 -0.882 1.440 1.00 0.00 N ATOM 492 CZ ARG A 34 4.790 0.241 2.141 1.00 0.00 C ATOM 493 NH1 ARG A 34 3.620 0.549 2.688 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.823 1.057 2.295 1.00 0.00 N ATOM 0 H ARG A 34 -1.236 -2.180 1.381 1.00 0.00 H new ATOM 0 HA ARG A 34 0.719 -2.559 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.974 -0.329 0.548 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.494 -1.356 1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.847 -1.967 -0.680 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.120 -0.328 -0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.347 -2.049 2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.269 -2.782 0.861 1.00 0.00 H new ATOM 0 HE ARG A 34 5.845 -1.086 1.037 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.822 -0.076 2.572 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.519 1.411 3.224 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.724 0.824 1.877 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.717 1.918 2.832 1.00 0.00 H new ATOM 508 N LYS A 35 1.375 -4.686 0.303 1.00 0.00 N ATOM 509 CA LYS A 35 1.705 -5.975 0.909 1.00 0.00 C ATOM 510 C LYS A 35 3.084 -5.953 1.567 1.00 0.00 C ATOM 511 O LYS A 35 3.766 -6.976 1.628 1.00 0.00 O ATOM 512 CB LYS A 35 1.634 -7.111 -0.125 1.00 0.00 C ATOM 513 CG LYS A 35 1.907 -6.683 -1.560 1.00 0.00 C ATOM 514 CD LYS A 35 3.272 -6.027 -1.703 1.00 0.00 C ATOM 515 CE LYS A 35 4.366 -7.060 -1.913 1.00 0.00 C ATOM 516 NZ LYS A 35 5.131 -7.323 -0.664 1.00 0.00 N ATOM 0 H LYS A 35 1.602 -4.614 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 35 0.961 -6.161 1.684 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.353 -7.882 0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.644 -7.566 -0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.851 -7.552 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.133 -5.988 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.258 -5.334 -2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.490 -5.440 -0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.923 -7.990 -2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.048 -6.713 -2.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.798 -8.104 -0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.657 -6.468 -0.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.473 -7.581 0.099 1.00 0.00 H new ATOM 530 N LEU A 36 3.489 -4.786 2.066 1.00 0.00 N ATOM 531 CA LEU A 36 4.778 -4.638 2.725 1.00 0.00 C ATOM 532 C LEU A 36 5.918 -5.107 1.834 1.00 0.00 C ATOM 533 O LEU A 36 6.118 -6.306 1.636 1.00 0.00 O ATOM 534 CB LEU A 36 4.790 -5.397 4.048 1.00 0.00 C ATOM 535 CG LEU A 36 4.472 -4.530 5.265 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.245 -5.054 5.996 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.668 -4.459 6.203 1.00 0.00 C ATOM 0 H LEU A 36 2.938 -3.929 2.024 1.00 0.00 H new ATOM 0 HA LEU A 36 4.928 -3.577 2.925 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.066 -6.210 3.995 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.771 -5.852 4.185 1.00 0.00 H new ATOM 0 HG LEU A 36 4.253 -3.521 4.915 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.038 -4.421 6.859 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.388 -5.042 5.323 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.429 -6.075 6.331 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.420 -3.837 7.063 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.924 -5.462 6.543 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.519 -4.027 5.676 1.00 0.00 H new ATOM 549 N GLY A 37 6.666 -4.149 1.307 1.00 0.00 N ATOM 550 CA GLY A 37 7.786 -4.474 0.444 1.00 0.00 C ATOM 551 C GLY A 37 8.987 -4.983 1.218 1.00 0.00 C ATOM 552 O GLY A 37 10.078 -4.418 1.128 1.00 0.00 O ATOM 0 H GLY A 37 6.518 -3.152 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.477 -5.229 -0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.072 -3.588 -0.123 1.00 0.00 H new ATOM 556 N THR A 38 8.788 -6.055 1.981 1.00 0.00 N ATOM 557 CA THR A 38 9.863 -6.640 2.771 1.00 0.00 C ATOM 558 C THR A 38 10.604 -7.702 1.967 1.00 0.00 C ATOM 559 O THR A 38 10.421 -8.900 2.182 1.00 0.00 O ATOM 560 CB THR A 38 9.308 -7.249 4.062 1.00 0.00 C ATOM 561 OG1 THR A 38 7.902 -7.406 3.980 1.00 0.00 O ATOM 562 CG2 THR A 38 9.604 -6.415 5.291 1.00 0.00 C ATOM 0 H THR A 38 7.892 -6.535 2.068 1.00 0.00 H new ATOM 0 HA THR A 38 10.565 -5.848 3.030 1.00 0.00 H new ATOM 0 HB THR A 38 9.808 -8.212 4.165 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.567 -7.798 4.814 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.184 -6.902 6.171 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.683 -6.315 5.412 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.159 -5.427 5.176 1.00 0.00 H new ATOM 570 N ALA A 39 11.442 -7.253 1.037 1.00 0.00 N ATOM 571 CA ALA A 39 12.212 -8.161 0.198 1.00 0.00 C ATOM 572 C ALA A 39 13.151 -9.030 1.030 1.00 0.00 C ATOM 573 O ALA A 39 13.645 -10.055 0.558 1.00 0.00 O ATOM 574 CB ALA A 39 12.995 -7.380 -0.845 1.00 0.00 C ATOM 0 H ALA A 39 11.604 -6.264 0.847 1.00 0.00 H new ATOM 0 HA ALA A 39 11.510 -8.823 -0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.566 -8.072 -1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.304 -6.816 -1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.677 -6.691 -0.347 1.00 0.00 H new ATOM 580 N MET A 40 13.394 -8.616 2.268 1.00 0.00 N ATOM 581 CA MET A 40 14.272 -9.358 3.163 1.00 0.00 C ATOM 582 C MET A 40 13.511 -10.479 3.863 1.00 0.00 C ATOM 583 O MET A 40 13.975 -11.619 3.916 1.00 0.00 O ATOM 584 CB MET A 40 14.887 -8.418 4.202 1.00 0.00 C ATOM 585 CG MET A 40 16.049 -9.033 4.966 1.00 0.00 C ATOM 586 SD MET A 40 16.729 -7.919 6.211 1.00 0.00 S ATOM 587 CE MET A 40 17.752 -6.857 5.194 1.00 0.00 C ATOM 0 H MET A 40 12.995 -7.770 2.675 1.00 0.00 H new ATOM 0 HA MET A 40 15.069 -9.801 2.566 1.00 0.00 H new ATOM 0 HB2 MET A 40 15.230 -7.512 3.702 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.115 -8.118 4.911 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.716 -9.951 5.449 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.835 -9.310 4.263 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.241 -6.113 5.822 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.508 -7.457 4.687 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.131 -6.354 4.453 1.00 0.00 H new ATOM 597 N ASN A 41 12.340 -10.151 4.398 1.00 0.00 N ATOM 598 CA ASN A 41 11.514 -11.132 5.092 1.00 0.00 C ATOM 599 C ASN A 41 10.031 -10.789 4.969 1.00 0.00 C ATOM 600 O ASN A 41 9.428 -10.258 5.901 1.00 0.00 O ATOM 601 CB ASN A 41 11.912 -11.208 6.568 1.00 0.00 C ATOM 602 CG ASN A 41 12.966 -12.267 6.828 1.00 0.00 C ATOM 603 OD1 ASN A 41 13.383 -12.980 5.917 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.402 -12.371 8.078 1.00 0.00 N ATOM 0 H ASN A 41 11.941 -9.213 4.364 1.00 0.00 H new ATOM 0 HA ASN A 41 11.680 -12.103 4.625 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.289 -10.237 6.891 1.00 0.00 H new ATOM 0 HB3 ASN A 41 11.029 -11.423 7.169 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.112 -13.064 8.315 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.027 -11.758 8.802 1.00 0.00 H new ATOM 611 N PRO A 42 9.419 -11.090 3.809 1.00 0.00 N ATOM 612 CA PRO A 42 8.002 -10.813 3.568 1.00 0.00 C ATOM 613 C PRO A 42 7.091 -11.840 4.235 1.00 0.00 C ATOM 614 O PRO A 42 7.545 -12.903 4.658 1.00 0.00 O ATOM 615 CB PRO A 42 7.889 -10.905 2.048 1.00 0.00 C ATOM 616 CG PRO A 42 8.936 -11.890 1.655 1.00 0.00 C ATOM 617 CD PRO A 42 10.064 -11.727 2.643 1.00 0.00 C ATOM 0 HA PRO A 42 7.692 -9.852 3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.897 -11.238 1.743 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.059 -9.936 1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.542 -12.906 1.679 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.281 -11.706 0.638 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.508 -12.687 2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.864 -11.106 2.239 1.00 0.00 H new ATOM 625 N CYS A 43 5.805 -11.517 4.326 1.00 0.00 N ATOM 626 CA CYS A 43 4.836 -12.391 4.928 1.00 0.00 C ATOM 627 C CYS A 43 4.371 -13.445 3.939 1.00 0.00 C ATOM 628 O CYS A 43 5.158 -14.263 3.462 1.00 0.00 O ATOM 629 CB CYS A 43 3.662 -11.548 5.407 1.00 0.00 C ATOM 630 SG CYS A 43 4.130 -10.150 6.479 1.00 0.00 S ATOM 0 H CYS A 43 5.417 -10.639 3.981 1.00 0.00 H new ATOM 0 HA CYS A 43 5.286 -12.913 5.772 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.129 -11.162 4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.967 -12.189 5.949 1.00 0.00 H new ATOM 635 N SER A 44 3.089 -13.416 3.642 1.00 0.00 N ATOM 636 CA SER A 44 2.491 -14.359 2.717 1.00 0.00 C ATOM 637 C SER A 44 2.705 -13.921 1.273 1.00 0.00 C ATOM 638 O SER A 44 1.846 -13.271 0.677 1.00 0.00 O ATOM 639 CB SER A 44 0.995 -14.512 3.004 1.00 0.00 C ATOM 640 OG SER A 44 0.727 -14.403 4.391 1.00 0.00 O ATOM 0 H SER A 44 2.432 -12.740 4.033 1.00 0.00 H new ATOM 0 HA SER A 44 2.979 -15.323 2.857 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.438 -13.748 2.462 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.649 -15.479 2.639 1.00 0.00 H new ATOM 0 HG SER A 44 -0.235 -14.503 4.547 1.00 0.00 H new