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 180:sc= -1.07 USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= -0.185 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 1.02 (180deg=0.0523) USER MOD Single : A 5 HIS : no HD1:sc= -1.63 K(o=-1.6,f=-0.52) USER MOD Single : A 7 SER OG : rot -2:sc= 0.278 USER MOD Single : A 11 GLN : amide:sc= 0.799 K(o=0.8,f=-0.16) USER MOD Single : A 12 GLN : amide:sc= -7.44! C(o=-7.4!,f=-17!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.05 X(o=-1.1,f=-1.3) USER MOD Single : A 35 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.272) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.799 USER MOD Single : A 40 MET CE :methyl -155:sc= -0.169 (180deg=-0.957) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 44 SER OG : rot -110:sc= -0.804 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -13.033 -4.351 3.534 1.00 0.00 N ATOM 2 CA CYS A 1 -11.658 -3.799 3.397 1.00 0.00 C ATOM 3 C CYS A 1 -11.389 -3.356 1.963 1.00 0.00 C ATOM 4 O CYS A 1 -12.306 -3.259 1.148 1.00 0.00 O ATOM 5 CB CYS A 1 -10.623 -4.857 3.821 1.00 0.00 C ATOM 6 SG CYS A 1 -11.316 -6.439 4.418 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.038 -5.095 4.261 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.686 -3.591 3.812 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.338 -4.754 2.625 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.572 -2.928 4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.971 -5.063 2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.998 -4.434 4.608 1.00 0.00 H new ATOM 11 N VAL A 2 -10.122 -3.091 1.661 1.00 0.00 N ATOM 12 CA VAL A 2 -9.727 -2.665 0.325 1.00 0.00 C ATOM 13 C VAL A 2 -9.270 -3.854 -0.505 1.00 0.00 C ATOM 14 O VAL A 2 -9.240 -4.984 -0.023 1.00 0.00 O ATOM 15 CB VAL A 2 -8.616 -1.586 0.383 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.224 -2.198 0.277 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.832 -0.543 -0.705 1.00 0.00 C ATOM 0 H VAL A 2 -9.351 -3.164 2.325 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.601 -2.222 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.680 -1.098 1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.475 -1.408 0.322 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.068 -2.893 1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.132 -2.732 -0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.044 0.208 -0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.807 -1.026 -1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.800 -0.063 -0.562 1.00 0.00 H new ATOM 27 N ARG A 3 -8.924 -3.599 -1.757 1.00 0.00 N ATOM 28 CA ARG A 3 -8.484 -4.666 -2.636 1.00 0.00 C ATOM 29 C ARG A 3 -7.025 -5.027 -2.370 1.00 0.00 C ATOM 30 O ARG A 3 -6.472 -4.681 -1.327 1.00 0.00 O ATOM 31 CB ARG A 3 -8.679 -4.263 -4.102 1.00 0.00 C ATOM 32 CG ARG A 3 -10.072 -3.735 -4.407 1.00 0.00 C ATOM 33 CD ARG A 3 -10.886 -4.736 -5.209 1.00 0.00 C ATOM 34 NE ARG A 3 -11.835 -4.076 -6.104 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.392 -4.665 -7.160 1.00 0.00 C ATOM 36 NH1 ARG A 3 -12.100 -5.925 -7.457 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.243 -3.990 -7.921 1.00 0.00 N ATOM 0 H ARG A 3 -8.939 -2.672 -2.182 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.092 -5.547 -2.432 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.945 -3.500 -4.361 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.479 -5.126 -4.737 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.589 -3.509 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.994 -2.800 -4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.214 -5.365 -5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.427 -5.393 -4.528 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.085 -3.107 -5.908 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.446 -6.448 -6.875 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.530 -6.371 -8.267 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.470 -3.021 -7.697 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.671 -4.440 -8.730 1.00 0.00 H new ATOM 51 N LEU A 4 -6.413 -5.734 -3.313 1.00 0.00 N ATOM 52 CA LEU A 4 -5.029 -6.155 -3.179 1.00 0.00 C ATOM 53 C LEU A 4 -4.077 -4.967 -3.252 1.00 0.00 C ATOM 54 O LEU A 4 -3.092 -4.906 -2.518 1.00 0.00 O ATOM 55 CB LEU A 4 -4.683 -7.157 -4.277 1.00 0.00 C ATOM 56 CG LEU A 4 -3.227 -7.615 -4.289 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.936 -8.509 -3.093 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.901 -8.333 -5.588 1.00 0.00 C ATOM 0 H LEU A 4 -6.859 -6.028 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.914 -6.624 -2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.324 -8.032 -4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.917 -6.711 -5.244 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.591 -6.733 -4.218 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.893 -8.825 -3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.124 -7.957 -2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.582 -9.386 -3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.859 -8.651 -5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.546 -9.206 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.065 -7.658 -6.428 1.00 0.00 H new ATOM 70 N HIS A 5 -4.373 -4.027 -4.141 1.00 0.00 N ATOM 71 CA HIS A 5 -3.540 -2.853 -4.301 1.00 0.00 C ATOM 72 C HIS A 5 -4.318 -1.681 -4.891 1.00 0.00 C ATOM 73 O HIS A 5 -4.189 -1.369 -6.075 1.00 0.00 O ATOM 74 CB HIS A 5 -2.332 -3.175 -5.183 1.00 0.00 C ATOM 75 CG HIS A 5 -2.697 -3.828 -6.481 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.776 -4.451 -7.296 1.00 0.00 N ATOM 77 CD2 HIS A 5 -3.892 -3.954 -7.102 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.389 -4.930 -8.363 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.673 -4.643 -8.269 1.00 0.00 N ATOM 0 H HIS A 5 -5.184 -4.059 -4.759 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.196 -2.559 -3.309 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.787 -2.254 -5.389 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.655 -3.830 -4.634 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.841 -3.582 -6.746 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.919 -5.466 -9.175 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.388 -4.893 -8.953 1.00 0.00 H new ATOM 88 N GLU A 6 -5.114 -1.024 -4.053 1.00 0.00 N ATOM 89 CA GLU A 6 -5.897 0.127 -4.487 1.00 0.00 C ATOM 90 C GLU A 6 -5.908 1.206 -3.407 1.00 0.00 C ATOM 91 O GLU A 6 -5.393 0.998 -2.306 1.00 0.00 O ATOM 92 CB GLU A 6 -7.327 -0.293 -4.851 1.00 0.00 C ATOM 93 CG GLU A 6 -8.260 -0.452 -3.659 1.00 0.00 C ATOM 94 CD GLU A 6 -9.718 -0.532 -4.072 1.00 0.00 C ATOM 95 OE1 GLU A 6 -10.086 0.109 -5.080 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.492 -1.235 -3.389 1.00 0.00 O ATOM 0 H GLU A 6 -5.234 -1.269 -3.070 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.429 0.541 -5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.748 0.448 -5.530 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.288 -1.237 -5.394 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.991 -1.354 -3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.123 0.389 -2.979 1.00 0.00 H new ATOM 103 N SER A 7 -6.491 2.355 -3.727 1.00 0.00 N ATOM 104 CA SER A 7 -6.561 3.464 -2.781 1.00 0.00 C ATOM 105 C SER A 7 -7.534 3.163 -1.645 1.00 0.00 C ATOM 106 O SER A 7 -8.580 2.548 -1.855 1.00 0.00 O ATOM 107 CB SER A 7 -6.984 4.746 -3.501 1.00 0.00 C ATOM 108 OG SER A 7 -6.366 5.882 -2.924 1.00 0.00 O ATOM 0 H SER A 7 -6.922 2.544 -4.632 1.00 0.00 H new ATOM 0 HA SER A 7 -5.568 3.601 -2.352 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.717 4.679 -4.556 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.068 4.854 -3.452 1.00 0.00 H new ATOM 0 HG SER A 7 -5.817 5.604 -2.161 1.00 0.00 H new ATOM 114 N CYS A 8 -7.184 3.608 -0.441 1.00 0.00 N ATOM 115 CA CYS A 8 -8.028 3.393 0.733 1.00 0.00 C ATOM 116 C CYS A 8 -8.666 4.702 1.204 1.00 0.00 C ATOM 117 O CYS A 8 -9.451 4.708 2.151 1.00 0.00 O ATOM 118 CB CYS A 8 -7.211 2.773 1.867 1.00 0.00 C ATOM 119 SG CYS A 8 -5.746 3.745 2.349 1.00 0.00 S ATOM 0 H CYS A 8 -6.322 4.120 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.826 2.707 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.854 2.650 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.889 1.776 1.565 1.00 0.00 H new ATOM 124 N LEU A 9 -8.319 5.804 0.525 1.00 0.00 N ATOM 125 CA LEU A 9 -8.837 7.144 0.839 1.00 0.00 C ATOM 126 C LEU A 9 -9.345 7.265 2.277 1.00 0.00 C ATOM 127 O LEU A 9 -10.468 6.867 2.586 1.00 0.00 O ATOM 128 CB LEU A 9 -9.958 7.511 -0.135 1.00 0.00 C ATOM 129 CG LEU A 9 -11.178 6.584 -0.103 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.338 7.251 0.623 1.00 0.00 C ATOM 131 CD2 LEU A 9 -11.589 6.189 -1.515 1.00 0.00 C ATOM 0 H LEU A 9 -7.669 5.792 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.003 7.837 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.288 8.527 0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.552 7.516 -1.146 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.906 5.680 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.195 6.578 0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.042 7.481 1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.608 8.173 0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.457 5.531 -1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.841 7.084 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.764 5.669 -2.002 1.00 0.00 H new ATOM 143 N GLY A 10 -8.513 7.833 3.146 1.00 0.00 N ATOM 144 CA GLY A 10 -8.898 8.009 4.535 1.00 0.00 C ATOM 145 C GLY A 10 -7.980 7.281 5.497 1.00 0.00 C ATOM 146 O GLY A 10 -7.871 7.656 6.665 1.00 0.00 O ATOM 0 H GLY A 10 -7.580 8.174 2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.898 9.072 4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.918 7.651 4.672 1.00 0.00 H new ATOM 150 N GLN A 11 -7.323 6.232 5.010 1.00 0.00 N ATOM 151 CA GLN A 11 -6.413 5.439 5.836 1.00 0.00 C ATOM 152 C GLN A 11 -7.170 4.625 6.887 1.00 0.00 C ATOM 153 O GLN A 11 -6.559 3.928 7.697 1.00 0.00 O ATOM 154 CB GLN A 11 -5.389 6.343 6.523 1.00 0.00 C ATOM 155 CG GLN A 11 -4.785 7.396 5.608 1.00 0.00 C ATOM 156 CD GLN A 11 -4.602 8.733 6.300 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.519 9.316 6.271 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.663 9.223 6.929 1.00 0.00 N ATOM 0 H GLN A 11 -7.403 5.910 4.046 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.896 4.744 5.175 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.866 6.840 7.367 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.588 5.725 6.928 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.820 7.045 5.243 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.427 7.527 4.737 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.542 8.705 6.927 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.600 10.118 7.414 1.00 0.00 H new ATOM 167 N GLN A 12 -8.500 4.708 6.869 1.00 0.00 N ATOM 168 CA GLN A 12 -9.324 3.967 7.817 1.00 0.00 C ATOM 169 C GLN A 12 -9.761 2.626 7.231 1.00 0.00 C ATOM 170 O GLN A 12 -10.305 1.778 7.939 1.00 0.00 O ATOM 171 CB GLN A 12 -10.556 4.785 8.228 1.00 0.00 C ATOM 172 CG GLN A 12 -11.039 5.772 7.174 1.00 0.00 C ATOM 173 CD GLN A 12 -11.393 5.100 5.863 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.515 4.747 5.075 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.686 4.918 5.623 1.00 0.00 N ATOM 0 H GLN A 12 -9.027 5.280 6.209 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.718 3.778 8.703 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.369 4.099 8.465 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.325 5.333 9.142 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.912 6.303 7.553 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.264 6.518 6.998 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.380 5.226 6.304 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.986 4.470 4.757 1.00 0.00 H new ATOM 184 N VAL A 13 -9.524 2.440 5.933 1.00 0.00 N ATOM 185 CA VAL A 13 -9.897 1.205 5.255 1.00 0.00 C ATOM 186 C VAL A 13 -8.688 0.290 5.074 1.00 0.00 C ATOM 187 O VAL A 13 -7.985 0.374 4.066 1.00 0.00 O ATOM 188 CB VAL A 13 -10.524 1.494 3.875 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.008 0.207 3.223 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.663 2.496 4.006 1.00 0.00 C ATOM 0 H VAL A 13 -9.075 3.131 5.332 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.634 0.705 5.884 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.758 1.930 3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.446 0.434 2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.166 -0.473 3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.758 -0.263 3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.093 2.688 3.023 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.430 2.090 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.282 3.428 4.423 1.00 0.00 H new ATOM 200 N PRO A 14 -8.428 -0.601 6.047 1.00 0.00 N ATOM 201 CA PRO A 14 -7.296 -1.529 5.978 1.00 0.00 C ATOM 202 C PRO A 14 -7.438 -2.521 4.832 1.00 0.00 C ATOM 203 O PRO A 14 -8.546 -2.828 4.395 1.00 0.00 O ATOM 204 CB PRO A 14 -7.332 -2.260 7.321 1.00 0.00 C ATOM 205 CG PRO A 14 -8.724 -2.089 7.824 1.00 0.00 C ATOM 206 CD PRO A 14 -9.211 -0.773 7.283 1.00 0.00 C ATOM 0 HA PRO A 14 -6.358 -1.005 5.796 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.084 -3.315 7.202 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.607 -1.839 8.018 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.362 -2.907 7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.747 -2.093 8.914 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.282 -0.793 7.081 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.035 0.041 7.987 1.00 0.00 H new ATOM 214 N CYS A 15 -6.307 -3.013 4.348 1.00 0.00 N ATOM 215 CA CYS A 15 -6.303 -3.968 3.247 1.00 0.00 C ATOM 216 C CYS A 15 -6.938 -5.293 3.655 1.00 0.00 C ATOM 217 O CYS A 15 -6.661 -5.823 4.731 1.00 0.00 O ATOM 218 CB CYS A 15 -4.880 -4.213 2.745 1.00 0.00 C ATOM 219 SG CYS A 15 -4.804 -4.897 1.059 1.00 0.00 S ATOM 0 H CYS A 15 -5.381 -2.768 4.699 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.896 -3.535 2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.328 -3.273 2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.376 -4.897 3.428 1.00 0.00 H new ATOM 224 N CYS A 16 -7.778 -5.828 2.776 1.00 0.00 N ATOM 225 CA CYS A 16 -8.442 -7.101 3.027 1.00 0.00 C ATOM 226 C CYS A 16 -7.456 -8.266 2.922 1.00 0.00 C ATOM 227 O CYS A 16 -7.803 -9.409 3.224 1.00 0.00 O ATOM 228 CB CYS A 16 -9.591 -7.300 2.038 1.00 0.00 C ATOM 229 SG CYS A 16 -11.203 -7.677 2.809 1.00 0.00 S ATOM 0 H CYS A 16 -8.015 -5.399 1.882 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.840 -7.080 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.694 -6.398 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.330 -8.110 1.357 1.00 0.00 H new ATOM 234 N ASP A 17 -6.229 -7.977 2.487 1.00 0.00 N ATOM 235 CA ASP A 17 -5.210 -9.011 2.340 1.00 0.00 C ATOM 236 C ASP A 17 -4.385 -9.165 3.618 1.00 0.00 C ATOM 237 O ASP A 17 -3.927 -8.179 4.201 1.00 0.00 O ATOM 238 CB ASP A 17 -4.293 -8.683 1.159 1.00 0.00 C ATOM 239 CG ASP A 17 -4.062 -9.878 0.256 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.047 -10.579 -0.064 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.899 -10.115 -0.130 1.00 0.00 O ATOM 0 H ASP A 17 -5.920 -7.039 2.232 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.717 -9.957 2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.730 -7.871 0.578 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.335 -8.325 1.535 1.00 0.00 H new ATOM 246 N PRO A 18 -4.172 -10.416 4.071 1.00 0.00 N ATOM 247 CA PRO A 18 -3.395 -10.695 5.281 1.00 0.00 C ATOM 248 C PRO A 18 -2.015 -10.050 5.237 1.00 0.00 C ATOM 249 O PRO A 18 -1.318 -10.115 4.223 1.00 0.00 O ATOM 250 CB PRO A 18 -3.271 -12.227 5.302 1.00 0.00 C ATOM 251 CG PRO A 18 -3.690 -12.681 3.942 1.00 0.00 C ATOM 252 CD PRO A 18 -4.661 -11.652 3.444 1.00 0.00 C ATOM 0 HA PRO A 18 -3.877 -10.290 6.171 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.248 -12.535 5.521 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.907 -12.661 6.074 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.831 -12.762 3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.154 -13.667 3.985 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.656 -11.584 2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.683 -11.881 3.744 1.00 0.00 H new ATOM 260 N CYS A 19 -1.629 -9.425 6.343 1.00 0.00 N ATOM 261 CA CYS A 19 -0.335 -8.762 6.440 1.00 0.00 C ATOM 262 C CYS A 19 -0.228 -7.591 5.461 1.00 0.00 C ATOM 263 O CYS A 19 0.861 -7.073 5.223 1.00 0.00 O ATOM 264 CB CYS A 19 0.791 -9.765 6.178 1.00 0.00 C ATOM 265 SG CYS A 19 2.459 -9.121 6.535 1.00 0.00 S ATOM 0 H CYS A 19 -2.197 -9.364 7.188 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.240 -8.365 7.451 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.619 -10.654 6.784 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.749 -10.077 5.135 1.00 0.00 H new ATOM 270 N ALA A 20 -1.361 -7.171 4.897 1.00 0.00 N ATOM 271 CA ALA A 20 -1.369 -6.057 3.957 1.00 0.00 C ATOM 272 C ALA A 20 -1.933 -4.799 4.609 1.00 0.00 C ATOM 273 O ALA A 20 -2.959 -4.850 5.287 1.00 0.00 O ATOM 274 CB ALA A 20 -2.166 -6.419 2.714 1.00 0.00 C ATOM 0 H ALA A 20 -2.277 -7.584 5.075 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.340 -5.851 3.662 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.163 -5.577 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.715 -7.287 2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.193 -6.653 2.995 1.00 0.00 H new ATOM 280 N THR A 21 -1.255 -3.673 4.405 1.00 0.00 N ATOM 281 CA THR A 21 -1.694 -2.408 4.983 1.00 0.00 C ATOM 282 C THR A 21 -1.565 -1.267 3.979 1.00 0.00 C ATOM 283 O THR A 21 -0.654 -1.254 3.152 1.00 0.00 O ATOM 284 CB THR A 21 -0.880 -2.087 6.240 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.334 -0.888 6.839 1.00 0.00 O ATOM 286 CG2 THR A 21 0.601 -1.935 5.970 1.00 0.00 C ATOM 0 H THR A 21 -0.404 -3.611 3.847 1.00 0.00 H new ATOM 0 HA THR A 21 -2.745 -2.511 5.251 1.00 0.00 H new ATOM 0 HB THR A 21 -1.026 -2.939 6.904 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.803 -0.701 7.641 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.119 -1.708 6.902 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.992 -2.863 5.554 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.760 -1.124 5.260 1.00 0.00 H new ATOM 294 N CYS A 22 -2.485 -0.310 4.060 1.00 0.00 N ATOM 295 CA CYS A 22 -2.481 0.839 3.162 1.00 0.00 C ATOM 296 C CYS A 22 -1.355 1.807 3.510 1.00 0.00 C ATOM 297 O CYS A 22 -1.179 2.180 4.670 1.00 0.00 O ATOM 298 CB CYS A 22 -3.826 1.563 3.222 1.00 0.00 C ATOM 299 SG CYS A 22 -4.184 2.592 1.761 1.00 0.00 S ATOM 0 H CYS A 22 -3.245 -0.308 4.741 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.316 0.472 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.619 0.824 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.848 2.193 4.111 1.00 0.00 H new ATOM 304 N TYR A 23 -0.601 2.216 2.496 1.00 0.00 N ATOM 305 CA TYR A 23 0.503 3.148 2.690 1.00 0.00 C ATOM 306 C TYR A 23 0.430 4.283 1.670 1.00 0.00 C ATOM 307 O TYR A 23 -0.035 4.089 0.543 1.00 0.00 O ATOM 308 CB TYR A 23 1.849 2.410 2.598 1.00 0.00 C ATOM 309 CG TYR A 23 2.590 2.606 1.289 1.00 0.00 C ATOM 310 CD1 TYR A 23 2.200 1.931 0.139 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.679 3.465 1.210 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.876 2.107 -1.053 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.359 3.646 0.021 1.00 0.00 C ATOM 314 CZ TYR A 23 3.953 2.966 -1.108 1.00 0.00 C ATOM 315 OH TYR A 23 4.629 3.143 -2.293 1.00 0.00 O ATOM 0 H TYR A 23 -0.734 1.916 1.530 1.00 0.00 H new ATOM 0 HA TYR A 23 0.422 3.583 3.686 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.488 2.744 3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.675 1.344 2.745 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.356 1.259 0.177 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.999 4.000 2.092 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.562 1.574 -1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.204 4.317 -0.024 1.00 0.00 H new ATOM 0 HH TYR A 23 5.360 3.781 -2.160 1.00 0.00 H new ATOM 325 N CYS A 24 0.883 5.466 2.073 1.00 0.00 N ATOM 326 CA CYS A 24 0.863 6.633 1.200 1.00 0.00 C ATOM 327 C CYS A 24 2.233 6.875 0.574 1.00 0.00 C ATOM 328 O CYS A 24 3.243 6.945 1.273 1.00 0.00 O ATOM 329 CB CYS A 24 0.422 7.871 1.983 1.00 0.00 C ATOM 330 SG CYS A 24 -1.142 7.658 2.891 1.00 0.00 S ATOM 0 H CYS A 24 1.269 5.641 3.001 1.00 0.00 H new ATOM 0 HA CYS A 24 0.150 6.442 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.207 8.139 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.317 8.707 1.291 1.00 0.00 H new ATOM 335 N ARG A 25 2.257 7.008 -0.749 1.00 0.00 N ATOM 336 CA ARG A 25 3.503 7.249 -1.468 1.00 0.00 C ATOM 337 C ARG A 25 4.000 8.676 -1.254 1.00 0.00 C ATOM 338 O ARG A 25 5.127 9.013 -1.613 1.00 0.00 O ATOM 339 CB ARG A 25 3.321 6.970 -2.956 1.00 0.00 C ATOM 340 CG ARG A 25 4.239 5.882 -3.488 1.00 0.00 C ATOM 341 CD ARG A 25 4.537 6.076 -4.967 1.00 0.00 C ATOM 342 NE ARG A 25 5.962 5.935 -5.261 1.00 0.00 N ATOM 343 CZ ARG A 25 6.863 6.889 -5.045 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.493 8.057 -4.532 1.00 0.00 N ATOM 345 NH2 ARG A 25 8.138 6.677 -5.343 1.00 0.00 N ATOM 0 H ARG A 25 1.430 6.953 -1.343 1.00 0.00 H new ATOM 0 HA ARG A 25 4.255 6.568 -1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.286 6.682 -3.139 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.499 7.889 -3.514 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.172 5.885 -2.925 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.776 4.907 -3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.973 5.347 -5.549 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.198 7.064 -5.279 1.00 0.00 H new ATOM 0 HE ARG A 25 6.285 5.052 -5.656 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.514 8.226 -4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.188 8.785 -4.368 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.427 5.782 -5.738 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.829 7.409 -5.177 1.00 0.00 H new ATOM 359 N PHE A 26 3.151 9.506 -0.662 1.00 0.00 N ATOM 360 CA PHE A 26 3.494 10.892 -0.390 1.00 0.00 C ATOM 361 C PHE A 26 2.847 11.340 0.918 1.00 0.00 C ATOM 362 O PHE A 26 2.558 10.516 1.786 1.00 0.00 O ATOM 363 CB PHE A 26 3.040 11.782 -1.552 1.00 0.00 C ATOM 364 CG PHE A 26 4.099 12.738 -2.027 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.926 13.387 -1.123 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.265 12.988 -3.380 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.899 14.265 -1.560 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.236 13.867 -3.822 1.00 0.00 C ATOM 369 CZ PHE A 26 6.055 14.506 -2.911 1.00 0.00 C ATOM 0 H PHE A 26 2.214 9.239 -0.360 1.00 0.00 H new ATOM 0 HA PHE A 26 4.576 10.982 -0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.733 11.149 -2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.162 12.349 -1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.808 13.204 -0.065 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.629 12.491 -4.097 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.538 14.763 -0.845 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.354 14.054 -4.879 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.815 15.192 -3.254 1.00 0.00 H new ATOM 379 N PHE A 27 2.616 12.640 1.060 1.00 0.00 N ATOM 380 CA PHE A 27 2.000 13.180 2.250 1.00 0.00 C ATOM 381 C PHE A 27 0.658 12.502 2.513 1.00 0.00 C ATOM 382 O PHE A 27 0.519 11.718 3.451 1.00 0.00 O ATOM 383 CB PHE A 27 1.811 14.694 2.106 1.00 0.00 C ATOM 384 CG PHE A 27 2.314 15.278 0.813 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.514 15.287 -0.317 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.590 15.818 0.731 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.975 15.824 -1.506 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.056 16.354 -0.454 1.00 0.00 C ATOM 389 CZ PHE A 27 3.246 16.357 -1.573 1.00 0.00 C ATOM 0 H PHE A 27 2.851 13.339 0.355 1.00 0.00 H new ATOM 0 HA PHE A 27 2.656 12.987 3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.750 14.923 2.202 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.320 15.189 2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.519 14.870 -0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.226 15.819 1.604 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.341 15.826 -2.380 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.051 16.770 -0.505 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.607 16.776 -2.500 1.00 0.00 H new ATOM 399 N ASN A 28 -0.324 12.808 1.672 1.00 0.00 N ATOM 400 CA ASN A 28 -1.653 12.225 1.804 1.00 0.00 C ATOM 401 C ASN A 28 -2.380 12.225 0.462 1.00 0.00 C ATOM 402 O ASN A 28 -3.267 13.046 0.227 1.00 0.00 O ATOM 403 CB ASN A 28 -2.470 12.995 2.842 1.00 0.00 C ATOM 404 CG ASN A 28 -2.425 14.493 2.619 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.508 15.173 3.077 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.420 15.017 1.912 1.00 0.00 N ATOM 0 H ASN A 28 -0.224 13.457 0.891 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.540 11.193 2.136 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.506 12.657 2.809 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.092 12.768 3.839 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.443 16.020 1.730 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.161 14.416 1.551 1.00 0.00 H new ATOM 413 N ALA A 29 -1.998 11.306 -0.421 1.00 0.00 N ATOM 414 CA ALA A 29 -2.620 11.217 -1.738 1.00 0.00 C ATOM 415 C ALA A 29 -2.545 9.802 -2.299 1.00 0.00 C ATOM 416 O ALA A 29 -3.570 9.168 -2.553 1.00 0.00 O ATOM 417 CB ALA A 29 -1.965 12.200 -2.695 1.00 0.00 C ATOM 0 H ALA A 29 -1.266 10.617 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.674 11.474 -1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.438 12.124 -3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.083 13.214 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.904 11.968 -2.785 1.00 0.00 H new ATOM 423 N PHE A 30 -1.326 9.309 -2.498 1.00 0.00 N ATOM 424 CA PHE A 30 -1.122 7.970 -3.037 1.00 0.00 C ATOM 425 C PHE A 30 -1.185 6.923 -1.928 1.00 0.00 C ATOM 426 O PHE A 30 -0.228 6.180 -1.707 1.00 0.00 O ATOM 427 CB PHE A 30 0.224 7.891 -3.758 1.00 0.00 C ATOM 428 CG PHE A 30 0.242 8.611 -5.077 1.00 0.00 C ATOM 429 CD1 PHE A 30 0.023 9.979 -5.136 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.478 7.923 -6.255 1.00 0.00 C ATOM 431 CE1 PHE A 30 0.038 10.644 -6.347 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.495 8.583 -7.468 1.00 0.00 C ATOM 433 CZ PHE A 30 0.275 9.946 -7.515 1.00 0.00 C ATOM 0 H PHE A 30 -0.465 9.817 -2.294 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.920 7.763 -3.750 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.997 8.310 -3.114 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.478 6.844 -3.921 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.161 10.530 -4.226 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.651 6.857 -6.225 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.136 11.709 -6.380 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.680 8.034 -8.379 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.288 10.464 -8.462 1.00 0.00 H new ATOM 443 N CYS A 31 -2.319 6.869 -1.235 1.00 0.00 N ATOM 444 CA CYS A 31 -2.508 5.915 -0.148 1.00 0.00 C ATOM 445 C CYS A 31 -3.267 4.681 -0.626 1.00 0.00 C ATOM 446 O CYS A 31 -4.486 4.717 -0.792 1.00 0.00 O ATOM 447 CB CYS A 31 -3.260 6.572 1.010 1.00 0.00 C ATOM 448 SG CYS A 31 -2.564 8.171 1.536 1.00 0.00 S ATOM 0 H CYS A 31 -3.121 7.475 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.523 5.600 0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.300 6.719 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.262 5.891 1.861 1.00 0.00 H new ATOM 453 N TYR A 32 -2.538 3.587 -0.837 1.00 0.00 N ATOM 454 CA TYR A 32 -3.149 2.342 -1.292 1.00 0.00 C ATOM 455 C TYR A 32 -2.571 1.142 -0.548 1.00 0.00 C ATOM 456 O TYR A 32 -1.521 1.239 0.085 1.00 0.00 O ATOM 457 CB TYR A 32 -2.963 2.162 -2.802 1.00 0.00 C ATOM 458 CG TYR A 32 -1.672 2.734 -3.342 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.476 2.037 -3.221 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.649 3.969 -3.976 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.705 2.556 -3.717 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.473 4.495 -4.476 1.00 0.00 C ATOM 463 CZ TYR A 32 0.700 3.785 -4.344 1.00 0.00 C ATOM 464 OH TYR A 32 1.875 4.303 -4.839 1.00 0.00 O ATOM 0 H TYR A 32 -1.528 3.538 -0.701 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.216 2.401 -1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.002 1.098 -3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.800 2.633 -3.318 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.469 1.074 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.567 4.529 -4.080 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.627 2.003 -3.614 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.474 5.457 -4.967 1.00 0.00 H new ATOM 0 HH TYR A 32 1.700 5.175 -5.251 1.00 0.00 H new ATOM 474 N CYS A 33 -3.269 0.013 -0.625 1.00 0.00 N ATOM 475 CA CYS A 33 -2.834 -1.209 0.046 1.00 0.00 C ATOM 476 C CYS A 33 -1.403 -1.577 -0.340 1.00 0.00 C ATOM 477 O CYS A 33 -0.974 -1.360 -1.472 1.00 0.00 O ATOM 478 CB CYS A 33 -3.779 -2.368 -0.288 1.00 0.00 C ATOM 479 SG CYS A 33 -3.173 -4.006 0.244 1.00 0.00 S ATOM 0 H CYS A 33 -4.140 -0.082 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.860 -1.024 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.745 -2.181 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.946 -2.387 -1.365 1.00 0.00 H new ATOM 484 N ARG A 34 -0.678 -2.150 0.615 1.00 0.00 N ATOM 485 CA ARG A 34 0.700 -2.570 0.393 1.00 0.00 C ATOM 486 C ARG A 34 0.957 -3.921 1.054 1.00 0.00 C ATOM 487 O ARG A 34 0.674 -4.106 2.237 1.00 0.00 O ATOM 488 CB ARG A 34 1.673 -1.524 0.942 1.00 0.00 C ATOM 489 CG ARG A 34 2.949 -1.394 0.124 1.00 0.00 C ATOM 490 CD ARG A 34 4.128 -2.064 0.814 1.00 0.00 C ATOM 491 NE ARG A 34 5.335 -1.242 0.755 1.00 0.00 N ATOM 492 CZ ARG A 34 5.564 -0.204 1.557 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.674 0.141 2.479 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.687 0.490 1.437 1.00 0.00 N ATOM 0 H ARG A 34 -1.025 -2.335 1.556 1.00 0.00 H new ATOM 0 HA ARG A 34 0.861 -2.668 -0.681 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.173 -0.556 0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.933 -1.785 1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.799 -1.842 -0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.173 -0.339 -0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.874 -2.262 1.855 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.323 -3.028 0.345 1.00 0.00 H new ATOM 0 HE ARG A 34 6.043 -1.477 0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.809 -0.390 2.576 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.855 0.937 3.090 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.375 0.229 0.731 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.863 1.285 2.051 1.00 0.00 H new ATOM 508 N LYS A 35 1.489 -4.862 0.279 1.00 0.00 N ATOM 509 CA LYS A 35 1.778 -6.199 0.791 1.00 0.00 C ATOM 510 C LYS A 35 3.136 -6.255 1.493 1.00 0.00 C ATOM 511 O LYS A 35 3.656 -7.340 1.757 1.00 0.00 O ATOM 512 CB LYS A 35 1.741 -7.219 -0.349 1.00 0.00 C ATOM 513 CG LYS A 35 0.473 -7.154 -1.182 1.00 0.00 C ATOM 514 CD LYS A 35 0.763 -7.368 -2.659 1.00 0.00 C ATOM 515 CE LYS A 35 1.174 -6.073 -3.341 1.00 0.00 C ATOM 516 NZ LYS A 35 2.649 -5.991 -3.536 1.00 0.00 N ATOM 0 H LYS A 35 1.728 -4.725 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 35 1.010 -6.444 1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.601 -7.057 -0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.841 -8.221 0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.230 -7.911 -0.835 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.006 -6.185 -1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.556 -8.107 -2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.122 -7.773 -3.149 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.675 -5.998 -4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.839 -5.226 -2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.866 -5.258 -4.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.106 -5.749 -2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.007 -6.909 -3.869 1.00 0.00 H new ATOM 530 N LEU A 36 3.706 -5.093 1.796 1.00 0.00 N ATOM 531 CA LEU A 36 4.994 -5.029 2.465 1.00 0.00 C ATOM 532 C LEU A 36 6.078 -5.692 1.634 1.00 0.00 C ATOM 533 O LEU A 36 6.092 -6.912 1.459 1.00 0.00 O ATOM 534 CB LEU A 36 4.909 -5.681 3.844 1.00 0.00 C ATOM 535 CG LEU A 36 4.564 -4.710 4.970 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.250 -5.097 5.632 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.687 -4.656 5.999 1.00 0.00 C ATOM 0 H LEU A 36 3.293 -4.184 1.587 1.00 0.00 H new ATOM 0 HA LEU A 36 5.258 -3.979 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.158 -6.470 3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.863 -6.157 4.069 1.00 0.00 H new ATOM 0 HG LEU A 36 4.449 -3.716 4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.024 -4.392 6.431 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.450 -5.076 4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.334 -6.101 6.047 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.420 -3.958 6.792 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.839 -5.648 6.424 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.606 -4.323 5.517 1.00 0.00 H new ATOM 549 N GLY A 37 6.987 -4.876 1.126 1.00 0.00 N ATOM 550 CA GLY A 37 8.077 -5.385 0.314 1.00 0.00 C ATOM 551 C GLY A 37 9.170 -6.032 1.145 1.00 0.00 C ATOM 552 O GLY A 37 10.341 -5.668 1.035 1.00 0.00 O ATOM 0 H GLY A 37 6.991 -3.865 1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.687 -6.113 -0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.504 -4.568 -0.268 1.00 0.00 H new ATOM 556 N THR A 38 8.788 -6.999 1.974 1.00 0.00 N ATOM 557 CA THR A 38 9.741 -7.702 2.823 1.00 0.00 C ATOM 558 C THR A 38 10.274 -8.943 2.117 1.00 0.00 C ATOM 559 O THR A 38 9.857 -10.064 2.407 1.00 0.00 O ATOM 560 CB THR A 38 9.089 -8.093 4.149 1.00 0.00 C ATOM 561 OG1 THR A 38 7.799 -8.643 3.934 1.00 0.00 O ATOM 562 CG2 THR A 38 8.940 -6.931 5.109 1.00 0.00 C ATOM 0 H THR A 38 7.823 -7.313 2.075 1.00 0.00 H new ATOM 0 HA THR A 38 10.576 -7.031 3.027 1.00 0.00 H new ATOM 0 HB THR A 38 9.760 -8.827 4.594 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.400 -8.888 4.795 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.471 -7.278 6.030 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.923 -6.518 5.336 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.319 -6.160 4.653 1.00 0.00 H new ATOM 570 N ALA A 39 11.194 -8.732 1.183 1.00 0.00 N ATOM 571 CA ALA A 39 11.786 -9.831 0.427 1.00 0.00 C ATOM 572 C ALA A 39 12.520 -10.809 1.339 1.00 0.00 C ATOM 573 O ALA A 39 12.808 -11.940 0.947 1.00 0.00 O ATOM 574 CB ALA A 39 12.728 -9.291 -0.637 1.00 0.00 C ATOM 0 H ALA A 39 11.547 -7.809 0.930 1.00 0.00 H new ATOM 0 HA ALA A 39 10.976 -10.375 -0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.163 -10.121 -1.193 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.174 -8.647 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.523 -8.717 -0.161 1.00 0.00 H new ATOM 580 N MET A 40 12.820 -10.371 2.556 1.00 0.00 N ATOM 581 CA MET A 40 13.518 -11.214 3.520 1.00 0.00 C ATOM 582 C MET A 40 12.536 -12.119 4.259 1.00 0.00 C ATOM 583 O MET A 40 12.835 -13.281 4.537 1.00 0.00 O ATOM 584 CB MET A 40 14.290 -10.349 4.521 1.00 0.00 C ATOM 585 CG MET A 40 15.784 -10.629 4.540 1.00 0.00 C ATOM 586 SD MET A 40 16.698 -9.454 5.558 1.00 0.00 S ATOM 587 CE MET A 40 16.379 -7.925 4.680 1.00 0.00 C ATOM 0 H MET A 40 12.591 -9.438 2.899 1.00 0.00 H new ATOM 0 HA MET A 40 14.224 -11.842 2.976 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.129 -9.298 4.281 1.00 0.00 H new ATOM 0 HB3 MET A 40 13.885 -10.514 5.519 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.956 -11.638 4.914 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.169 -10.597 3.521 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.181 -7.215 4.882 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.331 -8.123 3.609 1.00 0.00 H new ATOM 0 HE3 MET A 40 15.430 -7.505 5.014 1.00 0.00 H new ATOM 597 N ASN A 41 11.362 -11.579 4.571 1.00 0.00 N ATOM 598 CA ASN A 41 10.335 -12.337 5.275 1.00 0.00 C ATOM 599 C ASN A 41 8.940 -11.847 4.889 1.00 0.00 C ATOM 600 O ASN A 41 8.238 -11.240 5.701 1.00 0.00 O ATOM 601 CB ASN A 41 10.532 -12.221 6.787 1.00 0.00 C ATOM 602 CG ASN A 41 11.383 -13.344 7.348 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.968 -14.503 7.368 1.00 0.00 O ATOM 604 ND2 ASN A 41 12.583 -13.004 7.804 1.00 0.00 N ATOM 0 H ASN A 41 11.099 -10.619 4.347 1.00 0.00 H new ATOM 0 HA ASN A 41 10.426 -13.384 4.986 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.001 -11.264 7.017 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.559 -12.226 7.279 1.00 0.00 H new ATOM 0 HD21 ASN A 41 13.202 -13.716 8.191 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.885 -12.031 7.767 1.00 0.00 H new ATOM 611 N PRO A 42 8.517 -12.103 3.639 1.00 0.00 N ATOM 612 CA PRO A 42 7.203 -11.684 3.148 1.00 0.00 C ATOM 613 C PRO A 42 6.080 -12.588 3.641 1.00 0.00 C ATOM 614 O PRO A 42 6.266 -13.795 3.803 1.00 0.00 O ATOM 615 CB PRO A 42 7.353 -11.796 1.631 1.00 0.00 C ATOM 616 CG PRO A 42 8.346 -12.887 1.433 1.00 0.00 C ATOM 617 CD PRO A 42 9.291 -12.820 2.604 1.00 0.00 C ATOM 0 HA PRO A 42 6.932 -10.687 3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.402 -12.034 1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.701 -10.859 1.197 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.852 -13.858 1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.883 -12.758 0.493 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.583 -13.815 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.207 -12.288 2.349 1.00 0.00 H new ATOM 625 N CYS A 43 4.912 -11.998 3.880 1.00 0.00 N ATOM 626 CA CYS A 43 3.764 -12.722 4.347 1.00 0.00 C ATOM 627 C CYS A 43 3.041 -13.393 3.190 1.00 0.00 C ATOM 628 O CYS A 43 3.595 -14.248 2.500 1.00 0.00 O ATOM 629 CB CYS A 43 2.843 -11.747 5.063 1.00 0.00 C ATOM 630 SG CYS A 43 3.660 -10.747 6.349 1.00 0.00 S ATOM 0 H CYS A 43 4.748 -11.000 3.750 1.00 0.00 H new ATOM 0 HA CYS A 43 4.078 -13.508 5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.399 -11.077 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.026 -12.306 5.519 1.00 0.00 H new ATOM 635 N SER A 44 1.801 -12.997 2.994 1.00 0.00 N ATOM 636 CA SER A 44 0.978 -13.543 1.932 1.00 0.00 C ATOM 637 C SER A 44 1.276 -12.857 0.602 1.00 0.00 C ATOM 638 O SER A 44 0.632 -11.872 0.242 1.00 0.00 O ATOM 639 CB SER A 44 -0.505 -13.394 2.277 1.00 0.00 C ATOM 640 OG SER A 44 -0.695 -13.293 3.678 1.00 0.00 O ATOM 0 H SER A 44 1.335 -12.290 3.563 1.00 0.00 H new ATOM 0 HA SER A 44 1.215 -14.602 1.833 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.908 -12.508 1.787 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.059 -14.250 1.892 1.00 0.00 H new ATOM 0 HG SER A 44 -1.127 -14.108 4.009 1.00 0.00 H new ATOM 646 N ARG A 45 2.256 -13.386 -0.123 1.00 0.00 N ATOM 647 CA ARG A 45 2.639 -12.825 -1.414 1.00 0.00 C ATOM 648 C ARG A 45 3.291 -13.886 -2.296 1.00 0.00 C ATOM 649 O ARG A 45 4.478 -13.804 -2.612 1.00 0.00 O ATOM 650 CB ARG A 45 3.596 -11.646 -1.216 1.00 0.00 C ATOM 651 CG ARG A 45 3.406 -10.532 -2.232 1.00 0.00 C ATOM 652 CD ARG A 45 4.256 -10.755 -3.472 1.00 0.00 C ATOM 653 NE ARG A 45 5.597 -10.190 -3.326 1.00 0.00 N ATOM 654 CZ ARG A 45 6.670 -10.893 -2.966 1.00 0.00 C ATOM 655 NH1 ARG A 45 6.574 -12.192 -2.711 1.00 0.00 N ATOM 656 NH2 ARG A 45 7.848 -10.291 -2.859 1.00 0.00 N ATOM 0 H ARG A 45 2.799 -14.201 0.161 1.00 0.00 H new ATOM 0 HA ARG A 45 1.737 -12.471 -1.913 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.457 -11.240 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.622 -12.008 -1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.355 -10.473 -2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.667 -9.576 -1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.333 -11.824 -3.671 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.765 -10.304 -4.334 1.00 0.00 H new ATOM 0 HE ARG A 45 5.719 -9.194 -3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.672 -12.662 -2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.402 -12.720 -2.436 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.930 -9.293 -3.052 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.671 -10.827 -2.584 1.00 0.00 H new ATOM 670 N THR A 46 2.505 -14.883 -2.691 1.00 0.00 N ATOM 671 CA THR A 46 3.004 -15.962 -3.537 1.00 0.00 C ATOM 672 C THR A 46 2.217 -16.038 -4.842 1.00 0.00 C ATOM 673 O THR A 46 1.670 -14.997 -5.263 1.00 0.00 O ATOM 674 CB THR A 46 2.918 -17.298 -2.799 1.00 0.00 C ATOM 675 OG1 THR A 46 3.471 -17.190 -1.499 1.00 0.00 O ATOM 676 CG2 THR A 46 3.639 -18.422 -3.511 1.00 0.00 C ATOM 677 OXT THR A 46 2.155 -17.137 -5.431 1.00 0.00 O ATOM 0 H THR A 46 1.520 -14.966 -2.439 1.00 0.00 H new ATOM 0 HA THR A 46 4.047 -15.752 -3.774 1.00 0.00 H new ATOM 0 HB THR A 46 1.855 -17.537 -2.758 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.405 -18.055 -1.043 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.539 -19.341 -2.934 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.204 -18.565 -4.500 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.695 -18.170 -3.612 1.00 0.00 H new TER 685 THR A 46