USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 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 Set 1.1: A 23 TYR OH : rot 66:sc= 0.469 USER MOD Set 1.2: A 32 TYR OH : rot -140:sc= -0.565 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.995 (180deg=0.101) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.576 F(o=-1.2,f=-0.58) 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= -0.562 F(o=-2,f=-0.56) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.38 X(o=-1.4,f=-1.7) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.834 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.237 X(o=-0.24,f=0) USER MOD Single : A 44 SER OG : rot -150:sc= -0.0329 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.740 -4.112 3.100 1.00 0.00 N ATOM 2 CA CYS A 1 -11.386 -3.493 3.104 1.00 0.00 C ATOM 3 C CYS A 1 -10.930 -3.168 1.684 1.00 0.00 C ATOM 4 O CYS A 1 -11.745 -3.086 0.765 1.00 0.00 O ATOM 5 CB CYS A 1 -10.379 -4.449 3.775 1.00 0.00 C ATOM 6 SG CYS A 1 -11.104 -5.928 4.564 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.811 -4.797 3.879 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.460 -3.372 3.223 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.896 -4.600 2.195 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.434 -2.561 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.659 -4.775 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.823 -3.892 4.529 1.00 0.00 H new ATOM 11 N VAL A 2 -9.624 -2.986 1.510 1.00 0.00 N ATOM 12 CA VAL A 2 -9.061 -2.674 0.201 1.00 0.00 C ATOM 13 C VAL A 2 -8.596 -3.935 -0.504 1.00 0.00 C ATOM 14 O VAL A 2 -8.409 -4.978 0.124 1.00 0.00 O ATOM 15 CB VAL A 2 -7.879 -1.692 0.312 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.523 -1.125 -1.054 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.196 -0.572 1.292 1.00 0.00 C ATOM 0 H VAL A 2 -8.936 -3.049 2.260 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.854 -2.204 -0.381 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.017 -2.240 0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.686 -0.434 -0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.244 -1.938 -1.724 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.383 -0.596 -1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.347 0.109 1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.075 -0.026 0.949 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.394 -0.995 2.277 1.00 0.00 H new ATOM 27 N ARG A 3 -8.424 -3.839 -1.815 1.00 0.00 N ATOM 28 CA ARG A 3 -7.995 -4.979 -2.603 1.00 0.00 C ATOM 29 C ARG A 3 -6.488 -5.192 -2.483 1.00 0.00 C ATOM 30 O ARG A 3 -5.838 -4.616 -1.612 1.00 0.00 O ATOM 31 CB ARG A 3 -8.385 -4.791 -4.071 1.00 0.00 C ATOM 32 CG ARG A 3 -9.816 -4.313 -4.263 1.00 0.00 C ATOM 33 CD ARG A 3 -10.017 -3.702 -5.642 1.00 0.00 C ATOM 34 NE ARG A 3 -11.351 -3.976 -6.171 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.834 -3.428 -7.284 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.097 -2.576 -7.986 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.058 -3.730 -7.695 1.00 0.00 N ATOM 0 H ARG A 3 -8.575 -2.985 -2.351 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.498 -5.865 -2.214 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.706 -4.072 -4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.252 -5.736 -4.598 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.502 -5.150 -4.131 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.061 -3.576 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.863 -2.624 -5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.267 -4.097 -6.327 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.947 -4.625 -5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.156 -2.338 -7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.472 -2.159 -8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.630 -4.382 -7.158 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.428 -3.310 -8.548 1.00 0.00 H new ATOM 51 N LEU A 4 -5.939 -6.026 -3.362 1.00 0.00 N ATOM 52 CA LEU A 4 -4.518 -6.322 -3.355 1.00 0.00 C ATOM 53 C LEU A 4 -3.700 -5.110 -3.783 1.00 0.00 C ATOM 54 O LEU A 4 -2.547 -4.953 -3.377 1.00 0.00 O ATOM 55 CB LEU A 4 -4.233 -7.496 -4.289 1.00 0.00 C ATOM 56 CG LEU A 4 -2.849 -8.111 -4.128 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.896 -9.301 -3.182 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.281 -8.519 -5.479 1.00 0.00 C ATOM 0 H LEU A 4 -6.464 -6.509 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.228 -6.584 -2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.982 -8.269 -4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.350 -7.160 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.190 -7.358 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.897 -9.725 -3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.252 -8.975 -2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.573 -10.057 -3.581 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.292 -8.956 -5.341 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.940 -9.252 -5.944 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.204 -7.642 -6.121 1.00 0.00 H new ATOM 70 N HIS A 5 -4.300 -4.254 -4.599 1.00 0.00 N ATOM 71 CA HIS A 5 -3.632 -3.060 -5.076 1.00 0.00 C ATOM 72 C HIS A 5 -4.643 -1.986 -5.468 1.00 0.00 C ATOM 73 O HIS A 5 -4.847 -1.707 -6.649 1.00 0.00 O ATOM 74 CB HIS A 5 -2.717 -3.382 -6.264 1.00 0.00 C ATOM 75 CG HIS A 5 -3.173 -4.550 -7.084 1.00 0.00 C ATOM 76 ND1 HIS A 5 -4.417 -4.957 -7.432 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -2.303 -5.460 -7.647 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -4.275 -6.093 -8.191 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -2.991 -6.375 -8.307 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.253 -4.369 -4.944 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.020 -2.676 -4.260 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.650 -2.504 -6.906 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.712 -3.582 -5.892 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.227 -5.430 -7.562 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.084 -6.663 -8.623 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.597 -7.164 -8.819 1.00 0.00 H new ATOM 88 N GLU A 6 -5.272 -1.386 -4.463 1.00 0.00 N ATOM 89 CA GLU A 6 -6.261 -0.340 -4.692 1.00 0.00 C ATOM 90 C GLU A 6 -6.103 0.784 -3.673 1.00 0.00 C ATOM 91 O GLU A 6 -5.450 0.614 -2.643 1.00 0.00 O ATOM 92 CB GLU A 6 -7.675 -0.920 -4.617 1.00 0.00 C ATOM 93 CG GLU A 6 -8.632 -0.324 -5.636 1.00 0.00 C ATOM 94 CD GLU A 6 -8.312 -0.752 -7.055 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.754 -1.854 -7.231 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.619 0.018 -7.991 1.00 0.00 O ATOM 0 H GLU A 6 -5.114 -1.607 -3.480 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.099 0.070 -5.689 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.625 -1.999 -4.766 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.074 -0.755 -3.616 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.651 -0.624 -5.391 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.595 0.763 -5.571 1.00 0.00 H new ATOM 103 N SER A 7 -6.707 1.931 -3.966 1.00 0.00 N ATOM 104 CA SER A 7 -6.635 3.082 -3.074 1.00 0.00 C ATOM 105 C SER A 7 -7.627 2.939 -1.926 1.00 0.00 C ATOM 106 O SER A 7 -8.687 2.332 -2.082 1.00 0.00 O ATOM 107 CB SER A 7 -6.911 4.373 -3.848 1.00 0.00 C ATOM 108 OG SER A 7 -8.297 4.529 -4.098 1.00 0.00 O ATOM 0 H SER A 7 -7.252 2.088 -4.814 1.00 0.00 H new ATOM 0 HA SER A 7 -5.629 3.127 -2.658 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.542 5.227 -3.281 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.367 4.358 -4.792 1.00 0.00 H new ATOM 0 HG SER A 7 -8.449 5.362 -4.592 1.00 0.00 H new ATOM 114 N CYS A 8 -7.279 3.502 -0.774 1.00 0.00 N ATOM 115 CA CYS A 8 -8.143 3.435 0.400 1.00 0.00 C ATOM 116 C CYS A 8 -8.754 4.797 0.716 1.00 0.00 C ATOM 117 O CYS A 8 -9.805 4.877 1.349 1.00 0.00 O ATOM 118 CB CYS A 8 -7.360 2.921 1.609 1.00 0.00 C ATOM 119 SG CYS A 8 -5.777 3.777 1.892 1.00 0.00 S ATOM 0 H CYS A 8 -6.406 4.009 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.954 2.741 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.980 3.024 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.166 1.857 1.476 1.00 0.00 H new ATOM 124 N LEU A 9 -8.083 5.860 0.267 1.00 0.00 N ATOM 125 CA LEU A 9 -8.536 7.241 0.488 1.00 0.00 C ATOM 126 C LEU A 9 -9.475 7.350 1.690 1.00 0.00 C ATOM 127 O LEU A 9 -10.695 7.366 1.538 1.00 0.00 O ATOM 128 CB LEU A 9 -9.230 7.787 -0.765 1.00 0.00 C ATOM 129 CG LEU A 9 -9.781 6.732 -1.732 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.099 6.174 -1.219 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.957 7.326 -3.122 1.00 0.00 C ATOM 0 H LEU A 9 -7.212 5.791 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.650 7.839 0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.052 8.431 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.522 8.415 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.064 5.914 -1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.475 5.427 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.944 5.713 -0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.825 6.982 -1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.349 6.564 -3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.655 8.162 -3.075 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.994 7.677 -3.492 1.00 0.00 H new ATOM 143 N GLY A 10 -8.893 7.421 2.882 1.00 0.00 N ATOM 144 CA GLY A 10 -9.691 7.523 4.090 1.00 0.00 C ATOM 145 C GLY A 10 -8.895 7.218 5.347 1.00 0.00 C ATOM 146 O GLY A 10 -9.244 7.680 6.433 1.00 0.00 O ATOM 0 H GLY A 10 -7.884 7.410 3.033 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.106 8.528 4.163 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.534 6.835 4.023 1.00 0.00 H new ATOM 150 N GLN A 11 -7.825 6.438 5.200 1.00 0.00 N ATOM 151 CA GLN A 11 -6.971 6.064 6.331 1.00 0.00 C ATOM 152 C GLN A 11 -7.605 4.964 7.186 1.00 0.00 C ATOM 153 O GLN A 11 -6.909 4.071 7.667 1.00 0.00 O ATOM 154 CB GLN A 11 -6.661 7.283 7.201 1.00 0.00 C ATOM 155 CG GLN A 11 -6.394 8.551 6.406 1.00 0.00 C ATOM 156 CD GLN A 11 -5.509 9.530 7.153 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.989 10.517 7.712 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.208 9.263 7.167 1.00 0.00 N ATOM 0 H GLN A 11 -7.526 6.050 4.305 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.042 5.674 5.915 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.498 7.458 7.877 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.792 7.064 7.821 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.922 8.289 5.459 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.342 9.033 6.167 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.852 8.434 6.691 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.565 9.887 7.654 1.00 0.00 H new ATOM 167 N GLN A 12 -8.920 5.026 7.378 1.00 0.00 N ATOM 168 CA GLN A 12 -9.625 4.036 8.173 1.00 0.00 C ATOM 169 C GLN A 12 -10.086 2.858 7.314 1.00 0.00 C ATOM 170 O GLN A 12 -11.147 2.282 7.555 1.00 0.00 O ATOM 171 CB GLN A 12 -10.828 4.679 8.860 1.00 0.00 C ATOM 172 CG GLN A 12 -11.671 5.550 7.941 1.00 0.00 C ATOM 173 CD GLN A 12 -11.617 7.020 8.311 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.441 7.490 8.711 1.00 0.00 O flip ATOM 175 NE2 GLN A 12 -12.622 7.728 8.237 1.00 0.00 N flip ATOM 0 H GLN A 12 -9.517 5.756 6.990 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.935 3.656 8.927 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.458 3.894 9.278 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.476 5.284 9.696 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.327 5.426 6.914 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -12.706 5.210 7.974 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.506 7.327 7.925 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.570 8.715 8.488 1.00 0.00 H new ATOM 184 N VAL A 13 -9.283 2.505 6.315 1.00 0.00 N ATOM 185 CA VAL A 13 -9.612 1.396 5.426 1.00 0.00 C ATOM 186 C VAL A 13 -8.365 0.592 5.070 1.00 0.00 C ATOM 187 O VAL A 13 -7.767 0.793 4.011 1.00 0.00 O ATOM 188 CB VAL A 13 -10.279 1.891 4.130 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.783 0.719 3.305 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.412 2.855 4.448 1.00 0.00 C ATOM 0 H VAL A 13 -8.401 2.970 6.101 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.314 0.757 5.962 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.533 2.424 3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.251 1.090 2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.946 0.070 3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.514 0.154 3.884 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.872 3.195 3.520 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.159 2.349 5.059 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.018 3.713 4.993 1.00 0.00 H new ATOM 200 N PRO A 14 -7.953 -0.334 5.954 1.00 0.00 N ATOM 201 CA PRO A 14 -6.771 -1.169 5.726 1.00 0.00 C ATOM 202 C PRO A 14 -7.009 -2.230 4.659 1.00 0.00 C ATOM 203 O PRO A 14 -8.149 -2.545 4.325 1.00 0.00 O ATOM 204 CB PRO A 14 -6.531 -1.824 7.087 1.00 0.00 C ATOM 205 CG PRO A 14 -7.869 -1.848 7.741 1.00 0.00 C ATOM 206 CD PRO A 14 -8.607 -0.636 7.240 1.00 0.00 C ATOM 0 HA PRO A 14 -5.924 -0.586 5.363 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.127 -2.830 6.976 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.812 -1.256 7.678 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.408 -2.762 7.491 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.772 -1.823 8.826 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.670 -0.840 7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.525 0.199 7.936 1.00 0.00 H new ATOM 214 N CYS A 15 -5.921 -2.776 4.127 1.00 0.00 N ATOM 215 CA CYS A 15 -6.009 -3.802 3.093 1.00 0.00 C ATOM 216 C CYS A 15 -6.673 -5.069 3.623 1.00 0.00 C ATOM 217 O CYS A 15 -6.381 -5.519 4.731 1.00 0.00 O ATOM 218 CB CYS A 15 -4.622 -4.137 2.552 1.00 0.00 C ATOM 219 SG CYS A 15 -4.644 -5.050 0.976 1.00 0.00 S ATOM 0 H CYS A 15 -4.969 -2.526 4.394 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.623 -3.403 2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.063 -3.211 2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.086 -4.727 3.295 1.00 0.00 H new ATOM 224 N CYS A 16 -7.559 -5.641 2.816 1.00 0.00 N ATOM 225 CA CYS A 16 -8.260 -6.864 3.187 1.00 0.00 C ATOM 226 C CYS A 16 -7.333 -8.081 3.135 1.00 0.00 C ATOM 227 O CYS A 16 -7.731 -9.188 3.500 1.00 0.00 O ATOM 228 CB CYS A 16 -9.456 -7.084 2.258 1.00 0.00 C ATOM 229 SG CYS A 16 -11.045 -7.351 3.115 1.00 0.00 S ATOM 0 H CYS A 16 -7.809 -5.276 1.897 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.609 -6.750 4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.553 -6.219 1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.252 -7.946 1.622 1.00 0.00 H new ATOM 234 N ASP A 17 -6.100 -7.880 2.666 1.00 0.00 N ATOM 235 CA ASP A 17 -5.140 -8.973 2.560 1.00 0.00 C ATOM 236 C ASP A 17 -4.301 -9.116 3.831 1.00 0.00 C ATOM 237 O ASP A 17 -3.930 -8.124 4.462 1.00 0.00 O ATOM 238 CB ASP A 17 -4.221 -8.753 1.356 1.00 0.00 C ATOM 239 CG ASP A 17 -4.916 -9.035 0.038 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.560 -10.100 -0.077 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.817 -8.192 -0.878 1.00 0.00 O ATOM 0 H ASP A 17 -5.747 -6.975 2.356 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.706 -9.895 2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.861 -7.724 1.361 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.347 -9.397 1.447 1.00 0.00 H new ATOM 246 N PRO A 18 -3.976 -10.365 4.217 1.00 0.00 N ATOM 247 CA PRO A 18 -3.168 -10.638 5.407 1.00 0.00 C ATOM 248 C PRO A 18 -1.825 -9.923 5.355 1.00 0.00 C ATOM 249 O PRO A 18 -1.130 -9.959 4.339 1.00 0.00 O ATOM 250 CB PRO A 18 -2.970 -12.161 5.384 1.00 0.00 C ATOM 251 CG PRO A 18 -3.326 -12.583 3.998 1.00 0.00 C ATOM 252 CD PRO A 18 -4.355 -11.603 3.520 1.00 0.00 C ATOM 0 HA PRO A 18 -3.653 -10.284 6.317 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.941 -12.428 5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.607 -12.652 6.120 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.449 -12.575 3.350 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.721 -13.599 3.989 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.326 -11.482 2.437 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.366 -11.919 3.779 1.00 0.00 H new ATOM 260 N CYS A 19 -1.468 -9.263 6.451 1.00 0.00 N ATOM 261 CA CYS A 19 -0.212 -8.527 6.523 1.00 0.00 C ATOM 262 C CYS A 19 -0.180 -7.393 5.498 1.00 0.00 C ATOM 263 O CYS A 19 0.881 -6.850 5.194 1.00 0.00 O ATOM 264 CB CYS A 19 0.974 -9.472 6.298 1.00 0.00 C ATOM 265 SG CYS A 19 2.603 -8.699 6.572 1.00 0.00 S ATOM 0 H CYS A 19 -2.030 -9.223 7.301 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.135 -8.091 7.519 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.874 -10.329 6.964 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.932 -9.854 5.278 1.00 0.00 H new ATOM 270 N ALA A 20 -1.348 -7.033 4.966 1.00 0.00 N ATOM 271 CA ALA A 20 -1.434 -5.962 3.983 1.00 0.00 C ATOM 272 C ALA A 20 -2.026 -4.700 4.602 1.00 0.00 C ATOM 273 O ALA A 20 -3.064 -4.749 5.261 1.00 0.00 O ATOM 274 CB ALA A 20 -2.261 -6.405 2.787 1.00 0.00 C ATOM 0 H ALA A 20 -2.241 -7.467 5.200 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.424 -5.731 3.643 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.316 -5.593 2.062 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.794 -7.275 2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.267 -6.665 3.117 1.00 0.00 H new ATOM 280 N THR A 21 -1.359 -3.570 4.388 1.00 0.00 N ATOM 281 CA THR A 21 -1.820 -2.296 4.925 1.00 0.00 C ATOM 282 C THR A 21 -1.697 -1.189 3.882 1.00 0.00 C ATOM 283 O THR A 21 -0.757 -1.176 3.088 1.00 0.00 O ATOM 284 CB THR A 21 -1.018 -1.925 6.174 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.534 -0.750 6.773 1.00 0.00 O ATOM 286 CG2 THR A 21 0.452 -1.692 5.894 1.00 0.00 C ATOM 0 H THR A 21 -0.497 -3.512 3.846 1.00 0.00 H new ATOM 0 HA THR A 21 -2.871 -2.403 5.194 1.00 0.00 H new ATOM 0 HB THR A 21 -1.113 -2.781 6.842 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.008 -0.531 7.571 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.962 -1.433 6.822 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.892 -2.599 5.479 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.561 -0.876 5.179 1.00 0.00 H new ATOM 294 N CYS A 22 -2.652 -0.265 3.889 1.00 0.00 N ATOM 295 CA CYS A 22 -2.646 0.843 2.942 1.00 0.00 C ATOM 296 C CYS A 22 -1.551 1.847 3.282 1.00 0.00 C ATOM 297 O CYS A 22 -1.448 2.309 4.418 1.00 0.00 O ATOM 298 CB CYS A 22 -4.005 1.542 2.930 1.00 0.00 C ATOM 299 SG CYS A 22 -4.385 2.397 1.366 1.00 0.00 S ATOM 0 H CYS A 22 -3.438 -0.262 4.539 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.446 0.435 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.783 0.805 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.037 2.265 3.745 1.00 0.00 H new ATOM 304 N TYR A 23 -0.737 2.184 2.288 1.00 0.00 N ATOM 305 CA TYR A 23 0.349 3.138 2.479 1.00 0.00 C ATOM 306 C TYR A 23 0.301 4.233 1.416 1.00 0.00 C ATOM 307 O TYR A 23 -0.093 3.985 0.275 1.00 0.00 O ATOM 308 CB TYR A 23 1.705 2.417 2.449 1.00 0.00 C ATOM 309 CG TYR A 23 2.308 2.278 1.067 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.599 1.681 0.033 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.588 2.749 0.797 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.147 1.555 -1.229 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.143 2.626 -0.462 1.00 0.00 C ATOM 314 CZ TYR A 23 3.418 2.029 -1.471 1.00 0.00 C ATOM 315 OH TYR A 23 3.967 1.906 -2.727 1.00 0.00 O ATOM 0 H TYR A 23 -0.809 1.811 1.342 1.00 0.00 H new ATOM 0 HA TYR A 23 0.226 3.607 3.455 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.405 2.959 3.085 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.584 1.424 2.881 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.602 1.309 0.218 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.158 3.219 1.585 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.582 1.087 -2.022 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.139 2.996 -0.655 1.00 0.00 H new ATOM 0 HH TYR A 23 3.466 2.463 -3.359 1.00 0.00 H new ATOM 325 N CYS A 24 0.702 5.439 1.798 1.00 0.00 N ATOM 326 CA CYS A 24 0.702 6.571 0.878 1.00 0.00 C ATOM 327 C CYS A 24 2.101 6.829 0.329 1.00 0.00 C ATOM 328 O CYS A 24 3.091 6.729 1.054 1.00 0.00 O ATOM 329 CB CYS A 24 0.178 7.827 1.579 1.00 0.00 C ATOM 330 SG CYS A 24 -1.297 7.543 2.611 1.00 0.00 S ATOM 0 H CYS A 24 1.031 5.659 2.738 1.00 0.00 H new ATOM 0 HA CYS A 24 0.044 6.327 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.971 8.239 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.058 8.579 0.826 1.00 0.00 H new ATOM 335 N ARG A 25 2.176 7.161 -0.957 1.00 0.00 N ATOM 336 CA ARG A 25 3.455 7.436 -1.599 1.00 0.00 C ATOM 337 C ARG A 25 4.030 8.772 -1.140 1.00 0.00 C ATOM 338 O ARG A 25 5.187 9.090 -1.410 1.00 0.00 O ATOM 339 CB ARG A 25 3.306 7.419 -3.116 1.00 0.00 C ATOM 340 CG ARG A 25 4.140 6.349 -3.799 1.00 0.00 C ATOM 341 CD ARG A 25 4.463 6.726 -5.235 1.00 0.00 C ATOM 342 NE ARG A 25 5.056 8.058 -5.332 1.00 0.00 N ATOM 343 CZ ARG A 25 5.107 8.767 -6.457 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.603 8.275 -7.583 1.00 0.00 N ATOM 345 NH2 ARG A 25 5.663 9.971 -6.458 1.00 0.00 N ATOM 0 H ARG A 25 1.367 7.246 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 25 4.151 6.650 -1.304 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.257 7.265 -3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.589 8.395 -3.511 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.066 6.199 -3.244 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.602 5.401 -3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.150 5.992 -5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.552 6.690 -5.833 1.00 0.00 H new ATOM 0 HE ARG A 25 5.454 8.469 -4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.174 7.350 -7.588 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.645 8.823 -8.443 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.052 10.354 -5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.702 10.514 -7.321 1.00 0.00 H new ATOM 359 N PHE A 26 3.214 9.545 -0.437 1.00 0.00 N ATOM 360 CA PHE A 26 3.628 10.841 0.072 1.00 0.00 C ATOM 361 C PHE A 26 2.966 11.102 1.424 1.00 0.00 C ATOM 362 O PHE A 26 2.596 10.163 2.128 1.00 0.00 O ATOM 363 CB PHE A 26 3.265 11.941 -0.931 1.00 0.00 C ATOM 364 CG PHE A 26 4.391 12.898 -1.209 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.225 13.327 -0.189 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.616 13.367 -2.494 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.261 14.206 -0.444 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.650 14.245 -2.756 1.00 0.00 C ATOM 369 CZ PHE A 26 6.473 14.666 -1.729 1.00 0.00 C ATOM 0 H PHE A 26 2.253 9.292 -0.206 1.00 0.00 H new ATOM 0 HA PHE A 26 4.709 10.845 0.208 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.953 11.479 -1.867 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.410 12.500 -0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.064 12.970 0.818 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.975 13.042 -3.300 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.904 14.533 0.360 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.815 14.602 -3.762 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.281 15.354 -1.931 1.00 0.00 H new ATOM 379 N PHE A 27 2.811 12.371 1.781 1.00 0.00 N ATOM 380 CA PHE A 27 2.191 12.738 3.033 1.00 0.00 C ATOM 381 C PHE A 27 0.798 12.122 3.143 1.00 0.00 C ATOM 382 O PHE A 27 0.553 11.261 3.986 1.00 0.00 O ATOM 383 CB PHE A 27 2.105 14.264 3.150 1.00 0.00 C ATOM 384 CG PHE A 27 2.694 15.024 1.993 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.947 15.261 0.849 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.994 15.502 2.049 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.485 15.958 -0.215 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.536 16.200 0.988 1.00 0.00 C ATOM 389 CZ PHE A 27 3.781 16.429 -0.146 1.00 0.00 C ATOM 0 H PHE A 27 3.111 13.163 1.212 1.00 0.00 H new ATOM 0 HA PHE A 27 2.803 12.354 3.849 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.058 14.547 3.256 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.612 14.573 4.064 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.932 14.896 0.789 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.590 15.326 2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.892 16.135 -1.100 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.550 16.567 1.045 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.203 16.975 -0.976 1.00 0.00 H new ATOM 399 N ASN A 28 -0.105 12.566 2.275 1.00 0.00 N ATOM 400 CA ASN A 28 -1.470 12.056 2.261 1.00 0.00 C ATOM 401 C ASN A 28 -2.110 12.266 0.893 1.00 0.00 C ATOM 402 O ASN A 28 -2.811 13.254 0.673 1.00 0.00 O ATOM 403 CB ASN A 28 -2.307 12.747 3.342 1.00 0.00 C ATOM 404 CG ASN A 28 -2.141 14.254 3.325 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.212 14.795 3.924 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.046 14.941 2.638 1.00 0.00 N ATOM 0 H ASN A 28 0.085 13.279 1.571 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.437 10.986 2.468 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.358 12.498 3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.020 12.363 4.321 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.987 15.958 2.592 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.800 14.451 2.156 1.00 0.00 H new ATOM 413 N ALA A 29 -1.861 11.340 -0.029 1.00 0.00 N ATOM 414 CA ALA A 29 -2.417 11.447 -1.373 1.00 0.00 C ATOM 415 C ALA A 29 -2.658 10.075 -1.998 1.00 0.00 C ATOM 416 O ALA A 29 -3.778 9.564 -1.976 1.00 0.00 O ATOM 417 CB ALA A 29 -1.499 12.280 -2.256 1.00 0.00 C ATOM 0 H ALA A 29 -1.283 10.514 0.128 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.384 11.944 -1.293 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.925 12.353 -3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.395 13.279 -1.832 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.519 11.806 -2.312 1.00 0.00 H new ATOM 423 N PHE A 30 -1.609 9.484 -2.565 1.00 0.00 N ATOM 424 CA PHE A 30 -1.725 8.176 -3.202 1.00 0.00 C ATOM 425 C PHE A 30 -1.578 7.049 -2.184 1.00 0.00 C ATOM 426 O PHE A 30 -0.510 6.450 -2.054 1.00 0.00 O ATOM 427 CB PHE A 30 -0.674 8.032 -4.306 1.00 0.00 C ATOM 428 CG PHE A 30 -1.250 7.606 -5.628 1.00 0.00 C ATOM 429 CD1 PHE A 30 -2.392 8.210 -6.127 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.650 6.599 -6.368 1.00 0.00 C ATOM 431 CE1 PHE A 30 -2.926 7.820 -7.341 1.00 0.00 C ATOM 432 CE2 PHE A 30 -1.179 6.206 -7.583 1.00 0.00 C ATOM 433 CZ PHE A 30 -2.317 6.817 -8.070 1.00 0.00 C ATOM 0 H PHE A 30 -0.673 9.888 -2.596 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.719 8.103 -3.643 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.158 8.984 -4.433 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.074 7.304 -3.992 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.871 8.995 -5.561 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.240 6.117 -5.991 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.817 8.298 -7.719 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.702 5.421 -8.151 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.731 6.511 -9.020 1.00 0.00 H new ATOM 443 N CYS A 31 -2.659 6.764 -1.465 1.00 0.00 N ATOM 444 CA CYS A 31 -2.653 5.708 -0.458 1.00 0.00 C ATOM 445 C CYS A 31 -3.344 4.450 -0.978 1.00 0.00 C ATOM 446 O CYS A 31 -4.549 4.453 -1.235 1.00 0.00 O ATOM 447 CB CYS A 31 -3.341 6.190 0.821 1.00 0.00 C ATOM 448 SG CYS A 31 -2.848 7.865 1.343 1.00 0.00 S ATOM 0 H CYS A 31 -3.551 7.250 -1.561 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.615 5.462 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.420 6.171 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.119 5.490 1.626 1.00 0.00 H new ATOM 453 N TYR A 32 -2.575 3.375 -1.130 1.00 0.00 N ATOM 454 CA TYR A 32 -3.117 2.112 -1.617 1.00 0.00 C ATOM 455 C TYR A 32 -2.587 0.936 -0.801 1.00 0.00 C ATOM 456 O TYR A 32 -1.606 1.067 -0.069 1.00 0.00 O ATOM 457 CB TYR A 32 -2.784 1.913 -3.100 1.00 0.00 C ATOM 458 CG TYR A 32 -1.401 2.388 -3.492 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.082 3.740 -3.487 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.417 1.483 -3.870 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.179 4.177 -3.848 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.846 1.912 -4.231 1.00 0.00 C ATOM 463 CZ TYR A 32 1.139 3.259 -4.220 1.00 0.00 C ATOM 464 OH TYR A 32 2.395 3.690 -4.579 1.00 0.00 O ATOM 0 H TYR A 32 -1.576 3.354 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.200 2.151 -1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.875 0.854 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.523 2.443 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.831 4.462 -3.196 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.643 0.427 -3.882 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.411 5.232 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.600 1.195 -4.520 1.00 0.00 H new ATOM 0 HH TYR A 32 2.715 3.166 -5.343 1.00 0.00 H new ATOM 474 N CYS A 33 -3.251 -0.210 -0.925 1.00 0.00 N ATOM 475 CA CYS A 33 -2.856 -1.411 -0.193 1.00 0.00 C ATOM 476 C CYS A 33 -1.392 -1.766 -0.445 1.00 0.00 C ATOM 477 O CYS A 33 -0.893 -1.647 -1.564 1.00 0.00 O ATOM 478 CB CYS A 33 -3.758 -2.590 -0.583 1.00 0.00 C ATOM 479 SG CYS A 33 -3.122 -4.228 -0.085 1.00 0.00 S ATOM 0 H CYS A 33 -4.066 -0.333 -1.526 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.972 -1.205 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.740 -2.444 -0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.898 -2.582 -1.664 1.00 0.00 H new ATOM 484 N ARG A 34 -0.718 -2.216 0.610 1.00 0.00 N ATOM 485 CA ARG A 34 0.682 -2.610 0.523 1.00 0.00 C ATOM 486 C ARG A 34 0.927 -3.877 1.337 1.00 0.00 C ATOM 487 O ARG A 34 0.637 -3.921 2.533 1.00 0.00 O ATOM 488 CB ARG A 34 1.587 -1.482 1.025 1.00 0.00 C ATOM 489 CG ARG A 34 2.871 -1.330 0.224 1.00 0.00 C ATOM 490 CD ARG A 34 4.036 -2.038 0.897 1.00 0.00 C ATOM 491 NE ARG A 34 4.165 -1.666 2.304 1.00 0.00 N ATOM 492 CZ ARG A 34 4.738 -0.540 2.724 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.237 0.326 1.850 1.00 0.00 N ATOM 494 NH2 ARG A 34 4.811 -0.278 4.021 1.00 0.00 N ATOM 0 H ARG A 34 -1.124 -2.317 1.540 1.00 0.00 H new ATOM 0 HA ARG A 34 0.919 -2.811 -0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.035 -0.543 0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.840 -1.667 2.069 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.727 -1.736 -0.777 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.105 -0.272 0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.899 -3.116 0.819 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.960 -1.795 0.372 1.00 0.00 H new ATOM 0 HE ARG A 34 3.794 -2.307 3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.183 0.130 0.850 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.675 1.187 2.178 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.428 -0.939 4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.250 0.585 4.343 1.00 0.00 H new ATOM 508 N LYS A 35 1.451 -4.908 0.683 1.00 0.00 N ATOM 509 CA LYS A 35 1.723 -6.179 1.349 1.00 0.00 C ATOM 510 C LYS A 35 3.085 -6.176 2.046 1.00 0.00 C ATOM 511 O LYS A 35 3.682 -7.232 2.250 1.00 0.00 O ATOM 512 CB LYS A 35 1.662 -7.327 0.339 1.00 0.00 C ATOM 513 CG LYS A 35 0.432 -7.284 -0.556 1.00 0.00 C ATOM 514 CD LYS A 35 0.803 -7.003 -2.003 1.00 0.00 C ATOM 515 CE LYS A 35 1.196 -8.277 -2.737 1.00 0.00 C ATOM 516 NZ LYS A 35 2.434 -8.092 -3.543 1.00 0.00 N ATOM 0 H LYS A 35 1.696 -4.890 -0.307 1.00 0.00 H new ATOM 0 HA LYS A 35 0.957 -6.320 2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.556 -7.300 -0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.677 -8.275 0.877 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.098 -8.235 -0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.252 -6.514 -0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.040 -6.535 -2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.630 -6.293 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.349 -9.080 -2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.380 -8.586 -3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.669 -8.982 -4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.280 -7.343 -4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.219 -7.821 -2.917 1.00 0.00 H new ATOM 530 N LEU A 36 3.569 -4.992 2.413 1.00 0.00 N ATOM 531 CA LEU A 36 4.852 -4.866 3.086 1.00 0.00 C ATOM 532 C LEU A 36 5.972 -5.482 2.261 1.00 0.00 C ATOM 533 O LEU A 36 6.075 -6.702 2.138 1.00 0.00 O ATOM 534 CB LEU A 36 4.794 -5.509 4.469 1.00 0.00 C ATOM 535 CG LEU A 36 4.475 -4.528 5.596 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.215 -4.946 6.341 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.652 -4.411 6.555 1.00 0.00 C ATOM 0 H LEU A 36 3.088 -4.107 2.254 1.00 0.00 H new ATOM 0 HA LEU A 36 5.066 -3.803 3.201 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.040 -6.296 4.461 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.751 -5.987 4.677 1.00 0.00 H new ATOM 0 HG LEU A 36 4.295 -3.549 5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.010 -4.231 7.138 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.374 -4.969 5.649 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.358 -5.937 6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.405 -3.708 7.350 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.867 -5.388 6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.528 -4.053 6.014 1.00 0.00 H new ATOM 549 N GLY A 37 6.811 -4.622 1.704 1.00 0.00 N ATOM 550 CA GLY A 37 7.923 -5.085 0.894 1.00 0.00 C ATOM 551 C GLY A 37 9.067 -5.626 1.730 1.00 0.00 C ATOM 552 O GLY A 37 10.204 -5.170 1.606 1.00 0.00 O ATOM 0 H GLY A 37 6.743 -3.609 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.574 -5.863 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.286 -4.263 0.277 1.00 0.00 H new ATOM 556 N THR A 38 8.768 -6.603 2.582 1.00 0.00 N ATOM 557 CA THR A 38 9.781 -7.205 3.438 1.00 0.00 C ATOM 558 C THR A 38 10.417 -8.409 2.753 1.00 0.00 C ATOM 559 O THR A 38 10.119 -9.557 3.084 1.00 0.00 O ATOM 560 CB THR A 38 9.165 -7.629 4.773 1.00 0.00 C ATOM 561 OG1 THR A 38 7.878 -8.185 4.578 1.00 0.00 O ATOM 562 CG2 THR A 38 9.025 -6.487 5.756 1.00 0.00 C ATOM 0 H THR A 38 7.833 -6.993 2.697 1.00 0.00 H new ATOM 0 HA THR A 38 10.556 -6.461 3.625 1.00 0.00 H new ATOM 0 HB THR A 38 9.854 -8.364 5.188 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.502 -8.451 5.443 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.582 -6.856 6.681 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.008 -6.066 5.967 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.384 -5.716 5.329 1.00 0.00 H new ATOM 570 N ALA A 39 11.295 -8.139 1.793 1.00 0.00 N ATOM 571 CA ALA A 39 11.973 -9.200 1.059 1.00 0.00 C ATOM 572 C ALA A 39 12.823 -10.065 1.985 1.00 0.00 C ATOM 573 O ALA A 39 13.209 -11.178 1.627 1.00 0.00 O ATOM 574 CB ALA A 39 12.832 -8.609 -0.049 1.00 0.00 C ATOM 0 H ALA A 39 11.553 -7.195 1.506 1.00 0.00 H new ATOM 0 HA ALA A 39 11.210 -9.839 0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.333 -9.413 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.201 -8.047 -0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.578 -7.944 0.385 1.00 0.00 H new ATOM 580 N MET A 40 13.109 -9.550 3.174 1.00 0.00 N ATOM 581 CA MET A 40 13.909 -10.278 4.151 1.00 0.00 C ATOM 582 C MET A 40 13.039 -11.229 4.968 1.00 0.00 C ATOM 583 O MET A 40 13.452 -12.346 5.281 1.00 0.00 O ATOM 584 CB MET A 40 14.631 -9.299 5.081 1.00 0.00 C ATOM 585 CG MET A 40 16.058 -9.708 5.405 1.00 0.00 C ATOM 586 SD MET A 40 16.659 -8.973 6.938 1.00 0.00 S ATOM 587 CE MET A 40 16.937 -7.283 6.418 1.00 0.00 C ATOM 0 H MET A 40 12.798 -8.630 3.486 1.00 0.00 H new ATOM 0 HA MET A 40 14.649 -10.868 3.611 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.641 -8.312 4.619 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.067 -9.210 6.010 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.112 -10.794 5.481 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.712 -9.413 4.584 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.311 -6.700 7.260 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.669 -7.266 5.611 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.000 -6.852 6.066 1.00 0.00 H new ATOM 597 N ASN A 41 11.835 -10.780 5.310 1.00 0.00 N ATOM 598 CA ASN A 41 10.910 -11.595 6.092 1.00 0.00 C ATOM 599 C ASN A 41 9.457 -11.249 5.761 1.00 0.00 C ATOM 600 O ASN A 41 8.757 -10.639 6.569 1.00 0.00 O ATOM 601 CB ASN A 41 11.167 -11.399 7.587 1.00 0.00 C ATOM 602 CG ASN A 41 12.220 -12.350 8.121 1.00 0.00 C ATOM 603 OD1 ASN A 41 11.907 -13.447 8.583 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.479 -11.933 8.061 1.00 0.00 N ATOM 0 H ASN A 41 11.477 -9.858 5.059 1.00 0.00 H new ATOM 0 HA ASN A 41 11.080 -12.640 5.834 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.484 -10.372 7.767 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.237 -11.546 8.135 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.231 -12.530 8.406 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.694 -11.016 7.670 1.00 0.00 H new ATOM 611 N PRO A 42 8.984 -11.636 4.563 1.00 0.00 N ATOM 612 CA PRO A 42 7.609 -11.364 4.131 1.00 0.00 C ATOM 613 C PRO A 42 6.595 -12.283 4.805 1.00 0.00 C ATOM 614 O PRO A 42 6.933 -13.384 5.241 1.00 0.00 O ATOM 615 CB PRO A 42 7.661 -11.635 2.628 1.00 0.00 C ATOM 616 CG PRO A 42 8.733 -12.656 2.467 1.00 0.00 C ATOM 617 CD PRO A 42 9.753 -12.368 3.537 1.00 0.00 C ATOM 0 HA PRO A 42 7.288 -10.355 4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.704 -12.003 2.258 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.891 -10.728 2.069 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.330 -13.663 2.574 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.182 -12.596 1.475 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.183 -13.286 3.938 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.579 -11.770 3.153 1.00 0.00 H new ATOM 625 N CYS A 43 5.348 -11.827 4.884 1.00 0.00 N ATOM 626 CA CYS A 43 4.288 -12.583 5.493 1.00 0.00 C ATOM 627 C CYS A 43 3.713 -13.597 4.514 1.00 0.00 C ATOM 628 O CYS A 43 4.406 -14.501 4.051 1.00 0.00 O ATOM 629 CB CYS A 43 3.212 -11.614 5.957 1.00 0.00 C ATOM 630 SG CYS A 43 3.827 -10.259 7.010 1.00 0.00 S ATOM 0 H CYS A 43 5.056 -10.919 4.523 1.00 0.00 H new ATOM 0 HA CYS A 43 4.677 -13.139 6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.723 -11.185 5.082 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.452 -12.169 6.506 1.00 0.00 H new ATOM 635 N SER A 44 2.442 -13.431 4.213 1.00 0.00 N ATOM 636 CA SER A 44 1.745 -14.316 3.300 1.00 0.00 C ATOM 637 C SER A 44 2.011 -13.926 1.849 1.00 0.00 C ATOM 638 O SER A 44 1.609 -12.853 1.400 1.00 0.00 O ATOM 639 CB SER A 44 0.241 -14.294 3.582 1.00 0.00 C ATOM 640 OG SER A 44 -0.026 -13.848 4.900 1.00 0.00 O ATOM 0 H SER A 44 1.863 -12.682 4.592 1.00 0.00 H new ATOM 0 HA SER A 44 2.121 -15.327 3.457 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.257 -13.640 2.866 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.173 -15.293 3.442 1.00 0.00 H new ATOM 0 HG SER A 44 -0.851 -14.265 5.225 1.00 0.00 H new ATOM 646 N ARG A 45 2.691 -14.806 1.121 1.00 0.00 N ATOM 647 CA ARG A 45 3.011 -14.555 -0.279 1.00 0.00 C ATOM 648 C ARG A 45 3.219 -15.865 -1.034 1.00 0.00 C ATOM 649 O ARG A 45 4.158 -15.999 -1.818 1.00 0.00 O ATOM 650 CB ARG A 45 4.264 -13.684 -0.388 1.00 0.00 C ATOM 651 CG ARG A 45 4.371 -12.932 -1.704 1.00 0.00 C ATOM 652 CD ARG A 45 5.545 -11.967 -1.702 1.00 0.00 C ATOM 653 NE ARG A 45 5.595 -11.169 -0.477 1.00 0.00 N ATOM 654 CZ ARG A 45 4.740 -10.190 -0.194 1.00 0.00 C ATOM 655 NH1 ARG A 45 3.770 -9.881 -1.044 1.00 0.00 N ATOM 656 NH2 ARG A 45 4.856 -9.518 0.945 1.00 0.00 N ATOM 0 H ARG A 45 3.031 -15.699 1.478 1.00 0.00 H new ATOM 0 HA ARG A 45 2.170 -14.028 -0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.270 -12.966 0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.145 -14.314 -0.266 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.485 -13.643 -2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.448 -12.382 -1.886 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.474 -12.526 -1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.471 -11.304 -2.564 1.00 0.00 H new ATOM 0 HE ARG A 45 6.329 -11.376 0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.677 -10.395 -1.920 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.117 -9.129 -0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.600 -9.753 1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.201 -8.767 1.163 1.00 0.00 H new ATOM 670 N THR A 46 2.335 -16.828 -0.791 1.00 0.00 N ATOM 671 CA THR A 46 2.421 -18.126 -1.447 1.00 0.00 C ATOM 672 C THR A 46 1.031 -18.711 -1.681 1.00 0.00 C ATOM 673 O THR A 46 0.070 -18.216 -1.058 1.00 0.00 O ATOM 674 CB THR A 46 3.257 -19.092 -0.605 1.00 0.00 C ATOM 675 OG1 THR A 46 3.149 -18.777 0.773 1.00 0.00 O ATOM 676 CG2 THR A 46 4.727 -19.082 -0.964 1.00 0.00 C ATOM 677 OXT THR A 46 0.918 -19.659 -2.488 1.00 0.00 O ATOM 0 H THR A 46 1.552 -16.733 -0.145 1.00 0.00 H new ATOM 0 HA THR A 46 2.904 -17.985 -2.414 1.00 0.00 H new ATOM 0 HB THR A 46 2.855 -20.083 -0.817 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.689 -19.406 1.296 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.261 -19.789 -0.329 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.848 -19.369 -2.009 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.132 -18.081 -0.813 1.00 0.00 H new TER 685 THR A 46