USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -133:sc= 1.11 (180deg=0.109) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.709 F(o=-2.3,f=-0.71) USER MOD Single : A 7 SER OG : rot 180:sc= -1.52! USER MOD Single : A 11 GLN : amide:sc= -1.01 K(o=-1,f=-5.2!) USER MOD Single : A 12 GLN : amide:sc= -5.85 K(o=-5.8,f=-8.9!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.52 K(o=-1.5,f=-3.5!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.65 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.2) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.652 -4.182 3.890 1.00 0.00 N ATOM 2 CA CYS A 1 -11.354 -3.511 3.603 1.00 0.00 C ATOM 3 C CYS A 1 -11.211 -3.217 2.114 1.00 0.00 C ATOM 4 O CYS A 1 -12.163 -3.358 1.348 1.00 0.00 O ATOM 5 CB CYS A 1 -10.191 -4.401 4.074 1.00 0.00 C ATOM 6 SG CYS A 1 -10.669 -5.860 5.060 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.108 -3.722 4.703 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.272 -4.109 3.058 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.484 -5.185 4.109 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.329 -2.565 4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.639 -4.741 3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.507 -3.792 4.666 1.00 0.00 H new ATOM 11 N VAL A 2 -10.011 -2.811 1.711 1.00 0.00 N ATOM 12 CA VAL A 2 -9.738 -2.503 0.312 1.00 0.00 C ATOM 13 C VAL A 2 -9.101 -3.687 -0.392 1.00 0.00 C ATOM 14 O VAL A 2 -8.525 -4.570 0.245 1.00 0.00 O ATOM 15 CB VAL A 2 -8.821 -1.274 0.172 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.688 -0.868 -1.288 1.00 0.00 C ATOM 17 CG2 VAL A 2 -9.346 -0.115 1.008 1.00 0.00 C ATOM 0 H VAL A 2 -9.212 -2.688 2.334 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.697 -2.279 -0.156 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.831 -1.541 0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.036 0.002 -1.366 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.261 -1.693 -1.858 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.671 -0.622 -1.688 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.684 0.744 0.896 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.348 0.152 0.671 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.383 -0.410 2.057 1.00 0.00 H new ATOM 27 N ARG A 3 -9.215 -3.706 -1.713 1.00 0.00 N ATOM 28 CA ARG A 3 -8.658 -4.790 -2.500 1.00 0.00 C ATOM 29 C ARG A 3 -7.159 -4.600 -2.712 1.00 0.00 C ATOM 30 O ARG A 3 -6.562 -3.664 -2.180 1.00 0.00 O ATOM 31 CB ARG A 3 -9.372 -4.893 -3.850 1.00 0.00 C ATOM 32 CG ARG A 3 -10.885 -4.795 -3.747 1.00 0.00 C ATOM 33 CD ARG A 3 -11.541 -4.838 -5.117 1.00 0.00 C ATOM 34 NE ARG A 3 -11.615 -6.197 -5.646 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.435 -6.565 -6.630 1.00 0.00 C ATOM 36 NH1 ARG A 3 -13.247 -5.681 -7.193 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.439 -7.823 -7.052 1.00 0.00 N ATOM 0 H ARG A 3 -9.687 -2.984 -2.258 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.810 -5.718 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.009 -4.101 -4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.109 -5.841 -4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.263 -5.615 -3.136 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.157 -3.869 -3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.545 -4.419 -5.051 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.979 -4.210 -5.808 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.004 -6.905 -5.239 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.247 -4.712 -6.873 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.872 -5.970 -7.946 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.815 -8.507 -6.623 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.066 -8.106 -7.805 1.00 0.00 H new ATOM 51 N LEU A 4 -6.556 -5.492 -3.492 1.00 0.00 N ATOM 52 CA LEU A 4 -5.128 -5.420 -3.771 1.00 0.00 C ATOM 53 C LEU A 4 -4.810 -4.255 -4.705 1.00 0.00 C ATOM 54 O LEU A 4 -4.095 -3.327 -4.333 1.00 0.00 O ATOM 55 CB LEU A 4 -4.640 -6.737 -4.382 1.00 0.00 C ATOM 56 CG LEU A 4 -3.211 -6.712 -4.926 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.256 -6.108 -3.907 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.762 -8.113 -5.313 1.00 0.00 C ATOM 0 H LEU A 4 -7.035 -6.272 -3.941 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.607 -5.252 -2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.710 -7.518 -3.625 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.315 -7.016 -5.191 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.198 -6.086 -5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.245 -6.100 -4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.564 -5.087 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.274 -6.703 -2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.743 -8.075 -5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.795 -8.761 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.426 -8.508 -6.082 1.00 0.00 H new ATOM 70 N HIS A 5 -5.339 -4.310 -5.920 1.00 0.00 N ATOM 71 CA HIS A 5 -5.108 -3.268 -6.900 1.00 0.00 C ATOM 72 C HIS A 5 -6.099 -2.119 -6.732 1.00 0.00 C ATOM 73 O HIS A 5 -6.712 -1.672 -7.703 1.00 0.00 O ATOM 74 CB HIS A 5 -5.200 -3.838 -8.312 1.00 0.00 C ATOM 75 CG HIS A 5 -4.381 -5.075 -8.517 1.00 0.00 C ATOM 76 ND1 HIS A 5 -4.464 -6.299 -7.942 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -3.328 -5.142 -9.404 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -3.471 -7.074 -8.488 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -2.800 -6.353 -9.367 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.934 -5.071 -6.248 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.104 -2.875 -6.739 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.243 -4.062 -8.536 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.877 -3.077 -9.023 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -2.988 -4.331 -10.031 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -3.271 -8.106 -8.239 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.008 -6.676 -9.923 1.00 0.00 H new ATOM 88 N GLU A 6 -6.258 -1.645 -5.500 1.00 0.00 N ATOM 89 CA GLU A 6 -7.183 -0.553 -5.222 1.00 0.00 C ATOM 90 C GLU A 6 -6.627 0.404 -4.169 1.00 0.00 C ATOM 91 O GLU A 6 -5.715 0.060 -3.411 1.00 0.00 O ATOM 92 CB GLU A 6 -8.532 -1.110 -4.758 1.00 0.00 C ATOM 93 CG GLU A 6 -9.685 -0.774 -5.691 1.00 0.00 C ATOM 94 CD GLU A 6 -9.778 0.708 -5.994 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.860 1.506 -5.036 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.772 1.072 -7.190 1.00 0.00 O ATOM 0 H GLU A 6 -5.761 -1.998 -4.682 1.00 0.00 H new ATOM 0 HA GLU A 6 -7.319 0.008 -6.147 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.455 -2.193 -4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.754 -0.720 -3.765 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.565 -1.325 -6.624 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -10.620 -1.108 -5.242 1.00 0.00 H new ATOM 103 N SER A 7 -7.196 1.605 -4.127 1.00 0.00 N ATOM 104 CA SER A 7 -6.786 2.623 -3.168 1.00 0.00 C ATOM 105 C SER A 7 -7.746 2.648 -1.985 1.00 0.00 C ATOM 106 O SER A 7 -8.877 2.171 -2.087 1.00 0.00 O ATOM 107 CB SER A 7 -6.743 3.998 -3.837 1.00 0.00 C ATOM 108 OG SER A 7 -5.437 4.308 -4.290 1.00 0.00 O ATOM 0 H SER A 7 -7.948 1.897 -4.751 1.00 0.00 H new ATOM 0 HA SER A 7 -5.787 2.378 -2.807 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.436 4.018 -4.678 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.076 4.759 -3.131 1.00 0.00 H new ATOM 0 HG SER A 7 -5.439 5.191 -4.715 1.00 0.00 H new ATOM 114 N CYS A 8 -7.298 3.198 -0.861 1.00 0.00 N ATOM 115 CA CYS A 8 -8.139 3.268 0.330 1.00 0.00 C ATOM 116 C CYS A 8 -8.528 4.705 0.647 1.00 0.00 C ATOM 117 O CYS A 8 -9.631 4.966 1.127 1.00 0.00 O ATOM 118 CB CYS A 8 -7.425 2.632 1.530 1.00 0.00 C ATOM 119 SG CYS A 8 -6.163 3.691 2.313 1.00 0.00 S ATOM 0 H CYS A 8 -6.367 3.598 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.052 2.708 0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.170 2.364 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.952 1.705 1.205 1.00 0.00 H new ATOM 124 N LEU A 9 -7.608 5.627 0.368 1.00 0.00 N ATOM 125 CA LEU A 9 -7.814 7.059 0.615 1.00 0.00 C ATOM 126 C LEU A 9 -8.795 7.312 1.761 1.00 0.00 C ATOM 127 O LEU A 9 -9.654 8.189 1.677 1.00 0.00 O ATOM 128 CB LEU A 9 -8.321 7.743 -0.658 1.00 0.00 C ATOM 129 CG LEU A 9 -9.596 7.139 -1.253 1.00 0.00 C ATOM 130 CD1 LEU A 9 -10.673 8.202 -1.406 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.302 6.479 -2.593 1.00 0.00 C ATOM 0 H LEU A 9 -6.698 5.406 -0.036 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.851 7.480 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.503 8.795 -0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.534 7.706 -1.411 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.964 6.375 -0.568 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.571 7.752 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.907 8.626 -0.430 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.315 8.990 -2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.221 6.056 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.907 7.222 -3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.567 5.686 -2.454 1.00 0.00 H new ATOM 143 N GLY A 10 -8.661 6.530 2.829 1.00 0.00 N ATOM 144 CA GLY A 10 -9.545 6.679 3.972 1.00 0.00 C ATOM 145 C GLY A 10 -8.817 6.628 5.306 1.00 0.00 C ATOM 146 O GLY A 10 -9.417 6.880 6.350 1.00 0.00 O ATOM 0 H GLY A 10 -7.958 5.797 2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.075 7.628 3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.297 5.891 3.946 1.00 0.00 H new ATOM 150 N GLN A 11 -7.526 6.301 5.279 1.00 0.00 N ATOM 151 CA GLN A 11 -6.726 6.220 6.500 1.00 0.00 C ATOM 152 C GLN A 11 -7.128 5.017 7.354 1.00 0.00 C ATOM 153 O GLN A 11 -6.303 4.152 7.646 1.00 0.00 O ATOM 154 CB GLN A 11 -6.864 7.508 7.316 1.00 0.00 C ATOM 155 CG GLN A 11 -5.557 7.980 7.932 1.00 0.00 C ATOM 156 CD GLN A 11 -4.565 8.467 6.894 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.540 7.978 5.764 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.740 9.436 7.273 1.00 0.00 N ATOM 0 H GLN A 11 -7.011 6.088 4.425 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.685 6.093 6.204 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.258 8.295 6.673 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.594 7.349 8.110 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.762 8.784 8.638 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.111 7.163 8.500 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.796 9.812 8.220 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.051 9.804 6.618 1.00 0.00 H new ATOM 167 N GLN A 12 -8.396 4.967 7.755 1.00 0.00 N ATOM 168 CA GLN A 12 -8.896 3.872 8.578 1.00 0.00 C ATOM 169 C GLN A 12 -9.457 2.742 7.716 1.00 0.00 C ATOM 170 O GLN A 12 -10.440 2.100 8.086 1.00 0.00 O ATOM 171 CB GLN A 12 -9.970 4.368 9.552 1.00 0.00 C ATOM 172 CG GLN A 12 -10.811 5.526 9.033 1.00 0.00 C ATOM 173 CD GLN A 12 -11.556 5.183 7.758 1.00 0.00 C ATOM 174 OE1 GLN A 12 -11.884 4.022 7.511 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.831 6.195 6.943 1.00 0.00 N ATOM 0 H GLN A 12 -9.095 5.673 7.523 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.054 3.483 9.150 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.632 3.537 9.797 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.487 4.674 10.480 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.528 5.821 9.799 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.166 6.386 8.852 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.540 7.141 7.188 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.334 6.026 6.072 1.00 0.00 H new ATOM 184 N VAL A 13 -8.827 2.501 6.571 1.00 0.00 N ATOM 185 CA VAL A 13 -9.267 1.445 5.666 1.00 0.00 C ATOM 186 C VAL A 13 -8.076 0.713 5.055 1.00 0.00 C ATOM 187 O VAL A 13 -7.700 0.964 3.911 1.00 0.00 O ATOM 188 CB VAL A 13 -10.146 2.007 4.532 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.768 0.875 3.728 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.221 2.926 5.093 1.00 0.00 C ATOM 0 H VAL A 13 -8.011 3.022 6.248 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.855 0.745 6.259 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.514 2.592 3.864 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.385 1.291 2.932 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.979 0.262 3.293 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.386 0.260 4.383 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.831 3.313 4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.852 2.368 5.785 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.751 3.757 5.620 1.00 0.00 H new ATOM 200 N PRO A 14 -7.462 -0.210 5.816 1.00 0.00 N ATOM 201 CA PRO A 14 -6.311 -0.979 5.343 1.00 0.00 C ATOM 202 C PRO A 14 -6.714 -2.080 4.369 1.00 0.00 C ATOM 203 O PRO A 14 -7.888 -2.439 4.276 1.00 0.00 O ATOM 204 CB PRO A 14 -5.742 -1.584 6.625 1.00 0.00 C ATOM 205 CG PRO A 14 -6.913 -1.706 7.539 1.00 0.00 C ATOM 206 CD PRO A 14 -7.846 -0.575 7.194 1.00 0.00 C ATOM 0 HA PRO A 14 -5.601 -0.359 4.795 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.285 -2.555 6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.969 -0.946 7.055 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.407 -2.669 7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.599 -1.646 8.581 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.889 -0.886 7.250 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.727 0.265 7.878 1.00 0.00 H new ATOM 214 N CYS A 15 -5.737 -2.610 3.646 1.00 0.00 N ATOM 215 CA CYS A 15 -5.996 -3.670 2.678 1.00 0.00 C ATOM 216 C CYS A 15 -6.505 -4.930 3.367 1.00 0.00 C ATOM 217 O CYS A 15 -6.008 -5.320 4.423 1.00 0.00 O ATOM 218 CB CYS A 15 -4.730 -3.993 1.885 1.00 0.00 C ATOM 219 SG CYS A 15 -5.046 -4.567 0.185 1.00 0.00 S ATOM 0 H CYS A 15 -4.760 -2.325 3.710 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.766 -3.313 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.101 -3.103 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.166 -4.759 2.417 1.00 0.00 H new ATOM 224 N CYS A 16 -7.495 -5.566 2.753 1.00 0.00 N ATOM 225 CA CYS A 16 -8.072 -6.792 3.292 1.00 0.00 C ATOM 226 C CYS A 16 -7.104 -7.970 3.152 1.00 0.00 C ATOM 227 O CYS A 16 -7.366 -9.059 3.663 1.00 0.00 O ATOM 228 CB CYS A 16 -9.387 -7.109 2.581 1.00 0.00 C ATOM 229 SG CYS A 16 -10.810 -7.361 3.696 1.00 0.00 S ATOM 0 H CYS A 16 -7.916 -5.252 1.879 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.264 -6.636 4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.619 -6.295 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.252 -8.006 1.977 1.00 0.00 H new ATOM 234 N ASP A 17 -5.993 -7.754 2.448 1.00 0.00 N ATOM 235 CA ASP A 17 -5.005 -8.807 2.240 1.00 0.00 C ATOM 236 C ASP A 17 -4.090 -8.965 3.458 1.00 0.00 C ATOM 237 O ASP A 17 -3.606 -7.978 4.018 1.00 0.00 O ATOM 238 CB ASP A 17 -4.170 -8.506 0.994 1.00 0.00 C ATOM 239 CG ASP A 17 -3.152 -9.591 0.700 1.00 0.00 C ATOM 240 OD1 ASP A 17 -3.537 -10.623 0.111 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.969 -9.408 1.058 1.00 0.00 O ATOM 0 H ASP A 17 -5.757 -6.862 2.014 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.541 -9.745 2.098 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.832 -8.392 0.136 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.654 -7.555 1.127 1.00 0.00 H new ATOM 246 N PRO A 18 -3.830 -10.218 3.877 1.00 0.00 N ATOM 247 CA PRO A 18 -2.965 -10.503 5.024 1.00 0.00 C ATOM 248 C PRO A 18 -1.607 -9.827 4.890 1.00 0.00 C ATOM 249 O PRO A 18 -0.989 -9.857 3.827 1.00 0.00 O ATOM 250 CB PRO A 18 -2.811 -12.032 5.005 1.00 0.00 C ATOM 251 CG PRO A 18 -3.321 -12.469 3.672 1.00 0.00 C ATOM 252 CD PRO A 18 -4.345 -11.452 3.268 1.00 0.00 C ATOM 0 HA PRO A 18 -3.388 -10.127 5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.769 -12.323 5.141 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.379 -12.493 5.813 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.513 -12.520 2.943 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.761 -13.464 3.730 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.425 -11.366 2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.337 -11.705 3.642 1.00 0.00 H new ATOM 260 N CYS A 19 -1.150 -9.211 5.974 1.00 0.00 N ATOM 261 CA CYS A 19 0.133 -8.519 5.972 1.00 0.00 C ATOM 262 C CYS A 19 0.132 -7.380 4.953 1.00 0.00 C ATOM 263 O CYS A 19 1.190 -6.897 4.549 1.00 0.00 O ATOM 264 CB CYS A 19 1.267 -9.502 5.663 1.00 0.00 C ATOM 265 SG CYS A 19 2.939 -8.785 5.801 1.00 0.00 S ATOM 0 H CYS A 19 -1.648 -9.177 6.864 1.00 0.00 H new ATOM 0 HA CYS A 19 0.294 -8.095 6.963 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.191 -10.351 6.342 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.132 -9.889 4.653 1.00 0.00 H new ATOM 270 N ALA A 20 -1.059 -6.951 4.534 1.00 0.00 N ATOM 271 CA ALA A 20 -1.175 -5.871 3.564 1.00 0.00 C ATOM 272 C ALA A 20 -2.033 -4.730 4.104 1.00 0.00 C ATOM 273 O ALA A 20 -3.213 -4.913 4.404 1.00 0.00 O ATOM 274 CB ALA A 20 -1.748 -6.397 2.257 1.00 0.00 C ATOM 0 H ALA A 20 -1.950 -7.334 4.851 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.176 -5.476 3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.830 -5.580 1.540 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.090 -7.168 1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.736 -6.821 2.437 1.00 0.00 H new ATOM 280 N THR A 21 -1.429 -3.552 4.219 1.00 0.00 N ATOM 281 CA THR A 21 -2.128 -2.371 4.713 1.00 0.00 C ATOM 282 C THR A 21 -1.991 -1.225 3.717 1.00 0.00 C ATOM 283 O THR A 21 -1.204 -1.311 2.778 1.00 0.00 O ATOM 284 CB THR A 21 -1.575 -1.954 6.076 1.00 0.00 C ATOM 285 OG1 THR A 21 -2.275 -0.830 6.582 1.00 0.00 O ATOM 286 CG2 THR A 21 -0.102 -1.602 6.042 1.00 0.00 C ATOM 0 H THR A 21 -0.452 -3.389 3.975 1.00 0.00 H new ATOM 0 HA THR A 21 -3.184 -2.615 4.827 1.00 0.00 H new ATOM 0 HB THR A 21 -1.710 -2.823 6.719 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.906 -0.581 7.455 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.227 -1.315 7.041 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.471 -2.466 5.706 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.058 -0.771 5.355 1.00 0.00 H new ATOM 294 N CYS A 22 -2.755 -0.159 3.918 1.00 0.00 N ATOM 295 CA CYS A 22 -2.698 0.986 3.015 1.00 0.00 C ATOM 296 C CYS A 22 -1.388 1.749 3.175 1.00 0.00 C ATOM 297 O CYS A 22 -0.868 1.892 4.282 1.00 0.00 O ATOM 298 CB CYS A 22 -3.880 1.922 3.255 1.00 0.00 C ATOM 299 SG CYS A 22 -4.406 2.836 1.768 1.00 0.00 S ATOM 0 H CYS A 22 -3.415 -0.062 4.689 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.751 0.605 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.722 1.340 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.614 2.636 4.034 1.00 0.00 H new ATOM 304 N TYR A 23 -0.863 2.239 2.056 1.00 0.00 N ATOM 305 CA TYR A 23 0.385 2.992 2.056 1.00 0.00 C ATOM 306 C TYR A 23 0.292 4.184 1.110 1.00 0.00 C ATOM 307 O TYR A 23 -0.245 4.072 0.005 1.00 0.00 O ATOM 308 CB TYR A 23 1.550 2.087 1.641 1.00 0.00 C ATOM 309 CG TYR A 23 2.860 2.820 1.453 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.192 3.379 0.225 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.762 2.955 2.501 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.387 4.051 0.047 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.957 3.626 2.330 1.00 0.00 C ATOM 314 CZ TYR A 23 5.267 4.172 1.102 1.00 0.00 C ATOM 315 OH TYR A 23 6.457 4.840 0.928 1.00 0.00 O ATOM 0 H TYR A 23 -1.285 2.127 1.134 1.00 0.00 H new ATOM 0 HA TYR A 23 0.563 3.361 3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.683 1.313 2.397 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.291 1.582 0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.506 3.287 -0.604 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.525 2.529 3.465 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.630 4.479 -0.914 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.647 3.723 3.155 1.00 0.00 H new ATOM 0 HH TYR A 23 6.960 4.836 1.769 1.00 0.00 H new ATOM 325 N CYS A 24 0.819 5.321 1.552 1.00 0.00 N ATOM 326 CA CYS A 24 0.799 6.538 0.749 1.00 0.00 C ATOM 327 C CYS A 24 2.185 6.835 0.184 1.00 0.00 C ATOM 328 O CYS A 24 3.182 6.779 0.903 1.00 0.00 O ATOM 329 CB CYS A 24 0.316 7.721 1.590 1.00 0.00 C ATOM 330 SG CYS A 24 -1.176 7.373 2.575 1.00 0.00 S ATOM 0 H CYS A 24 1.266 5.425 2.463 1.00 0.00 H new ATOM 0 HA CYS A 24 0.109 6.386 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.118 8.027 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.114 8.564 0.929 1.00 0.00 H new ATOM 335 N ARG A 25 2.240 7.155 -1.106 1.00 0.00 N ATOM 336 CA ARG A 25 3.508 7.464 -1.757 1.00 0.00 C ATOM 337 C ARG A 25 4.038 8.825 -1.320 1.00 0.00 C ATOM 338 O ARG A 25 5.186 9.175 -1.595 1.00 0.00 O ATOM 339 CB ARG A 25 3.356 7.417 -3.273 1.00 0.00 C ATOM 340 CG ARG A 25 4.226 6.364 -3.942 1.00 0.00 C ATOM 341 CD ARG A 25 5.355 6.998 -4.741 1.00 0.00 C ATOM 342 NE ARG A 25 6.621 6.979 -4.014 1.00 0.00 N ATOM 343 CZ ARG A 25 7.810 7.150 -4.586 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.898 7.355 -5.895 1.00 0.00 N ATOM 345 NH2 ARG A 25 8.912 7.117 -3.851 1.00 0.00 N ATOM 0 H ARG A 25 1.426 7.207 -1.718 1.00 0.00 H new ATOM 0 HA ARG A 25 4.231 6.707 -1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.312 7.223 -3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.604 8.395 -3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.643 5.701 -3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.613 5.749 -4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.472 6.467 -5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.093 8.028 -4.984 1.00 0.00 H new ATOM 0 HE ARG A 25 6.592 6.825 -3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.053 7.382 -6.465 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.811 7.486 -6.330 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.850 6.960 -2.845 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.823 7.248 -4.291 1.00 0.00 H new ATOM 359 N PHE A 26 3.197 9.582 -0.630 1.00 0.00 N ATOM 360 CA PHE A 26 3.570 10.899 -0.142 1.00 0.00 C ATOM 361 C PHE A 26 2.888 11.168 1.197 1.00 0.00 C ATOM 362 O PHE A 26 2.528 10.233 1.913 1.00 0.00 O ATOM 363 CB PHE A 26 3.186 11.970 -1.170 1.00 0.00 C ATOM 364 CG PHE A 26 4.292 12.946 -1.466 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.110 13.417 -0.451 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.513 13.390 -2.759 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.126 14.314 -0.721 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.527 14.287 -3.037 1.00 0.00 C ATOM 369 CZ PHE A 26 6.334 14.748 -2.015 1.00 0.00 C ATOM 0 H PHE A 26 2.245 9.302 -0.395 1.00 0.00 H new ATOM 0 HA PHE A 26 4.650 10.935 0.004 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.887 11.481 -2.097 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.318 12.518 -0.804 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.952 13.079 0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.885 13.031 -3.561 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.756 14.675 0.079 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.688 14.626 -4.050 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.128 15.448 -2.228 1.00 0.00 H new ATOM 379 N PHE A 27 2.704 12.439 1.531 1.00 0.00 N ATOM 380 CA PHE A 27 2.062 12.815 2.771 1.00 0.00 C ATOM 381 C PHE A 27 0.679 12.174 2.873 1.00 0.00 C ATOM 382 O PHE A 27 0.441 11.318 3.724 1.00 0.00 O ATOM 383 CB PHE A 27 1.948 14.340 2.862 1.00 0.00 C ATOM 384 CG PHE A 27 2.535 15.093 1.699 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.794 15.297 0.545 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.823 15.596 1.760 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.328 15.988 -0.526 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.364 16.288 0.693 1.00 0.00 C ATOM 389 CZ PHE A 27 3.616 16.484 -0.452 1.00 0.00 C ATOM 0 H PHE A 27 2.995 13.227 0.952 1.00 0.00 H new ATOM 0 HA PHE A 27 2.670 12.456 3.601 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.895 14.606 2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.440 14.672 3.776 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.787 14.911 0.482 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.413 15.446 2.652 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.740 16.140 -1.419 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.370 16.675 0.754 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.037 17.024 -1.287 1.00 0.00 H new ATOM 399 N ASN A 28 -0.223 12.595 1.994 1.00 0.00 N ATOM 400 CA ASN A 28 -1.579 12.063 1.971 1.00 0.00 C ATOM 401 C ASN A 28 -2.202 12.233 0.590 1.00 0.00 C ATOM 402 O ASN A 28 -2.931 13.193 0.345 1.00 0.00 O ATOM 403 CB ASN A 28 -2.441 12.762 3.023 1.00 0.00 C ATOM 404 CG ASN A 28 -2.328 14.273 2.952 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.308 14.849 3.332 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.377 14.923 2.462 1.00 0.00 N ATOM 0 H ASN A 28 -0.038 13.306 1.286 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.532 10.999 2.201 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.483 12.471 2.887 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.143 12.424 4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.358 15.940 2.389 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.202 14.405 2.159 1.00 0.00 H new ATOM 413 N ALA A 29 -1.907 11.302 -0.314 1.00 0.00 N ATOM 414 CA ALA A 29 -2.446 11.371 -1.669 1.00 0.00 C ATOM 415 C ALA A 29 -2.600 9.984 -2.286 1.00 0.00 C ATOM 416 O ALA A 29 -3.714 9.471 -2.407 1.00 0.00 O ATOM 417 CB ALA A 29 -1.552 12.238 -2.543 1.00 0.00 C ATOM 0 H ALA A 29 -1.304 10.499 -0.136 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.438 11.819 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.963 12.283 -3.552 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.501 13.244 -2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.551 11.809 -2.578 1.00 0.00 H new ATOM 423 N PHE A 30 -1.483 9.384 -2.682 1.00 0.00 N ATOM 424 CA PHE A 30 -1.506 8.059 -3.295 1.00 0.00 C ATOM 425 C PHE A 30 -1.526 6.963 -2.232 1.00 0.00 C ATOM 426 O PHE A 30 -0.575 6.193 -2.099 1.00 0.00 O ATOM 427 CB PHE A 30 -0.296 7.884 -4.217 1.00 0.00 C ATOM 428 CG PHE A 30 -0.657 7.423 -5.600 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.293 8.279 -6.485 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.360 6.136 -6.015 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.626 7.859 -7.760 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.690 5.709 -7.288 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.324 6.572 -8.161 1.00 0.00 C ATOM 0 H PHE A 30 -0.552 9.792 -2.590 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.418 7.972 -3.886 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.238 8.832 -4.287 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.390 7.164 -3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.531 9.286 -6.175 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.135 5.457 -5.336 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.121 8.536 -8.441 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.453 4.703 -7.599 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.583 6.241 -9.156 1.00 0.00 H new ATOM 443 N CYS A 31 -2.621 6.896 -1.480 1.00 0.00 N ATOM 444 CA CYS A 31 -2.769 5.893 -0.430 1.00 0.00 C ATOM 445 C CYS A 31 -3.559 4.691 -0.933 1.00 0.00 C ATOM 446 O CYS A 31 -4.782 4.753 -1.071 1.00 0.00 O ATOM 447 CB CYS A 31 -3.467 6.500 0.788 1.00 0.00 C ATOM 448 SG CYS A 31 -2.695 8.034 1.401 1.00 0.00 S ATOM 0 H CYS A 31 -3.419 7.524 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.773 5.556 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.506 6.706 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.476 5.764 1.592 1.00 0.00 H new ATOM 453 N TYR A 32 -2.857 3.595 -1.207 1.00 0.00 N ATOM 454 CA TYR A 32 -3.508 2.385 -1.697 1.00 0.00 C ATOM 455 C TYR A 32 -2.950 1.137 -1.022 1.00 0.00 C ATOM 456 O TYR A 32 -2.067 1.221 -0.170 1.00 0.00 O ATOM 457 CB TYR A 32 -3.356 2.274 -3.216 1.00 0.00 C ATOM 458 CG TYR A 32 -1.941 1.998 -3.673 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.926 2.917 -3.439 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.622 0.824 -4.339 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.368 2.670 -3.857 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.332 0.569 -4.760 1.00 0.00 C ATOM 463 CZ TYR A 32 0.660 1.496 -4.518 1.00 0.00 C ATOM 464 OH TYR A 32 1.946 1.248 -4.935 1.00 0.00 O ATOM 0 H TYR A 32 -1.846 3.520 -1.099 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.567 2.457 -1.449 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.006 1.478 -3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.701 3.201 -3.674 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.151 3.838 -2.923 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.396 0.096 -4.532 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.147 3.393 -3.667 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.101 -0.351 -5.276 1.00 0.00 H new ATOM 0 HH TYR A 32 1.982 0.377 -5.383 1.00 0.00 H new ATOM 474 N CYS A 33 -3.481 -0.021 -1.403 1.00 0.00 N ATOM 475 CA CYS A 33 -3.043 -1.291 -0.829 1.00 0.00 C ATOM 476 C CYS A 33 -1.526 -1.451 -0.900 1.00 0.00 C ATOM 477 O CYS A 33 -0.905 -1.154 -1.922 1.00 0.00 O ATOM 478 CB CYS A 33 -3.714 -2.459 -1.546 1.00 0.00 C ATOM 479 SG CYS A 33 -3.346 -4.087 -0.814 1.00 0.00 S ATOM 0 H CYS A 33 -4.215 -0.107 -2.106 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.336 -1.290 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.793 -2.305 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.398 -2.461 -2.589 1.00 0.00 H new ATOM 484 N ARG A 34 -0.943 -1.928 0.193 1.00 0.00 N ATOM 485 CA ARG A 34 0.497 -2.143 0.276 1.00 0.00 C ATOM 486 C ARG A 34 0.790 -3.448 1.017 1.00 0.00 C ATOM 487 O ARG A 34 0.329 -3.652 2.139 1.00 0.00 O ATOM 488 CB ARG A 34 1.165 -0.939 0.968 1.00 0.00 C ATOM 489 CG ARG A 34 2.333 -1.285 1.883 1.00 0.00 C ATOM 490 CD ARG A 34 1.873 -1.494 3.319 1.00 0.00 C ATOM 491 NE ARG A 34 1.884 -0.253 4.090 1.00 0.00 N ATOM 492 CZ ARG A 34 2.970 0.250 4.672 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.140 -0.366 4.558 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.887 1.375 5.371 1.00 0.00 N ATOM 0 H ARG A 34 -1.451 -2.175 1.042 1.00 0.00 H new ATOM 0 HA ARG A 34 0.912 -2.229 -0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.516 -0.248 0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.411 -0.411 1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.824 -2.189 1.522 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.072 -0.485 1.849 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.866 -1.910 3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.520 -2.226 3.803 1.00 0.00 H new ATOM 0 HE ARG A 34 1.007 0.258 4.188 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.211 -1.231 4.022 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.968 0.025 5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.991 1.854 5.462 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.719 1.761 5.817 1.00 0.00 H new ATOM 508 N LYS A 35 1.552 -4.332 0.377 1.00 0.00 N ATOM 509 CA LYS A 35 1.897 -5.622 0.972 1.00 0.00 C ATOM 510 C LYS A 35 3.116 -5.515 1.888 1.00 0.00 C ATOM 511 O LYS A 35 3.977 -6.395 1.891 1.00 0.00 O ATOM 512 CB LYS A 35 2.161 -6.655 -0.127 1.00 0.00 C ATOM 513 CG LYS A 35 1.036 -6.761 -1.143 1.00 0.00 C ATOM 514 CD LYS A 35 1.566 -7.104 -2.526 1.00 0.00 C ATOM 515 CE LYS A 35 2.196 -5.893 -3.196 1.00 0.00 C ATOM 516 NZ LYS A 35 2.905 -6.260 -4.453 1.00 0.00 N ATOM 0 H LYS A 35 1.942 -4.179 -0.553 1.00 0.00 H new ATOM 0 HA LYS A 35 1.050 -5.943 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.084 -6.395 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.318 -7.631 0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.327 -7.525 -0.824 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.491 -5.818 -1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.304 -7.902 -2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.753 -7.482 -3.145 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.423 -5.157 -3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.898 -5.421 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.320 -5.407 -4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.660 -6.943 -4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.231 -6.687 -5.120 1.00 0.00 H new ATOM 530 N LEU A 36 3.183 -4.438 2.670 1.00 0.00 N ATOM 531 CA LEU A 36 4.286 -4.216 3.595 1.00 0.00 C ATOM 532 C LEU A 36 5.638 -4.383 2.914 1.00 0.00 C ATOM 533 O LEU A 36 6.093 -5.498 2.663 1.00 0.00 O ATOM 534 CB LEU A 36 4.172 -5.153 4.794 1.00 0.00 C ATOM 535 CG LEU A 36 3.629 -4.481 6.056 1.00 0.00 C ATOM 536 CD1 LEU A 36 2.500 -5.300 6.662 1.00 0.00 C ATOM 537 CD2 LEU A 36 4.742 -4.267 7.071 1.00 0.00 C ATOM 0 H LEU A 36 2.478 -3.701 2.678 1.00 0.00 H new ATOM 0 HA LEU A 36 4.220 -3.185 3.944 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.522 -5.987 4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.155 -5.571 5.011 1.00 0.00 H new ATOM 0 HG LEU A 36 3.228 -3.507 5.776 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.130 -4.802 7.558 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.690 -5.394 5.939 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.870 -6.291 6.924 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.335 -3.788 7.961 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.176 -5.229 7.343 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.513 -3.631 6.637 1.00 0.00 H new ATOM 549 N GLY A 37 6.275 -3.257 2.629 1.00 0.00 N ATOM 550 CA GLY A 37 7.576 -3.280 1.986 1.00 0.00 C ATOM 551 C GLY A 37 8.700 -3.562 2.964 1.00 0.00 C ATOM 552 O GLY A 37 9.633 -2.770 3.093 1.00 0.00 O ATOM 0 H GLY A 37 5.914 -2.325 2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.579 -4.040 1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.754 -2.321 1.499 1.00 0.00 H new ATOM 556 N THR A 38 8.611 -4.695 3.655 1.00 0.00 N ATOM 557 CA THR A 38 9.625 -5.083 4.625 1.00 0.00 C ATOM 558 C THR A 38 10.705 -5.932 3.965 1.00 0.00 C ATOM 559 O THR A 38 10.729 -7.153 4.118 1.00 0.00 O ATOM 560 CB THR A 38 8.988 -5.852 5.784 1.00 0.00 C ATOM 561 OG1 THR A 38 7.767 -6.448 5.378 1.00 0.00 O ATOM 562 CG2 THR A 38 8.696 -4.984 6.988 1.00 0.00 C ATOM 0 H THR A 38 7.844 -5.361 3.559 1.00 0.00 H new ATOM 0 HA THR A 38 10.087 -4.176 5.016 1.00 0.00 H new ATOM 0 HB THR A 38 9.721 -6.606 6.069 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.297 -6.799 6.163 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.245 -5.591 7.773 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.625 -4.547 7.355 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.007 -4.188 6.704 1.00 0.00 H new ATOM 570 N ALA A 39 11.594 -5.277 3.228 1.00 0.00 N ATOM 571 CA ALA A 39 12.677 -5.971 2.539 1.00 0.00 C ATOM 572 C ALA A 39 13.595 -6.689 3.526 1.00 0.00 C ATOM 573 O ALA A 39 14.356 -7.578 3.144 1.00 0.00 O ATOM 574 CB ALA A 39 13.474 -4.994 1.689 1.00 0.00 C ATOM 0 H ALA A 39 11.587 -4.266 3.092 1.00 0.00 H new ATOM 0 HA ALA A 39 12.232 -6.724 1.889 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.278 -5.526 1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.818 -4.536 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.898 -4.219 2.327 1.00 0.00 H new ATOM 580 N MET A 40 13.515 -6.303 4.794 1.00 0.00 N ATOM 581 CA MET A 40 14.337 -6.913 5.832 1.00 0.00 C ATOM 582 C MET A 40 13.690 -8.192 6.355 1.00 0.00 C ATOM 583 O MET A 40 14.352 -9.222 6.495 1.00 0.00 O ATOM 584 CB MET A 40 14.554 -5.931 6.983 1.00 0.00 C ATOM 585 CG MET A 40 15.733 -4.993 6.770 1.00 0.00 C ATOM 586 SD MET A 40 17.227 -5.555 7.606 1.00 0.00 S ATOM 587 CE MET A 40 18.092 -4.004 7.834 1.00 0.00 C ATOM 0 H MET A 40 12.889 -5.570 5.128 1.00 0.00 H new ATOM 0 HA MET A 40 15.302 -7.167 5.394 1.00 0.00 H new ATOM 0 HB2 MET A 40 13.649 -5.339 7.119 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.709 -6.493 7.904 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.931 -4.902 5.702 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.471 -3.999 7.132 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.040 -4.187 8.341 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.282 -3.547 6.863 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.482 -3.332 8.438 1.00 0.00 H new ATOM 597 N ASN A 41 12.393 -8.120 6.640 1.00 0.00 N ATOM 598 CA ASN A 41 11.657 -9.273 7.148 1.00 0.00 C ATOM 599 C ASN A 41 10.191 -9.214 6.723 1.00 0.00 C ATOM 600 O ASN A 41 9.315 -8.901 7.529 1.00 0.00 O ATOM 601 CB ASN A 41 11.758 -9.337 8.673 1.00 0.00 C ATOM 602 CG ASN A 41 13.180 -9.561 9.150 1.00 0.00 C ATOM 603 OD1 ASN A 41 13.874 -10.459 8.670 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.622 -8.745 10.098 1.00 0.00 N ATOM 0 H ASN A 41 11.831 -7.276 6.528 1.00 0.00 H new ATOM 0 HA ASN A 41 12.102 -10.173 6.724 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.377 -8.409 9.099 1.00 0.00 H new ATOM 0 HB3 ASN A 41 11.123 -10.142 9.043 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.571 -8.848 10.458 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.013 -8.015 10.467 1.00 0.00 H new ATOM 611 N PRO A 42 9.906 -9.515 5.445 1.00 0.00 N ATOM 612 CA PRO A 42 8.546 -9.495 4.912 1.00 0.00 C ATOM 613 C PRO A 42 7.803 -10.804 5.163 1.00 0.00 C ATOM 614 O PRO A 42 8.406 -11.804 5.554 1.00 0.00 O ATOM 615 CB PRO A 42 8.777 -9.288 3.419 1.00 0.00 C ATOM 616 CG PRO A 42 10.078 -9.967 3.140 1.00 0.00 C ATOM 617 CD PRO A 42 10.889 -9.896 4.412 1.00 0.00 C ATOM 0 HA PRO A 42 7.927 -8.730 5.380 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.969 -9.722 2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.821 -8.228 3.168 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.917 -11.003 2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 42 10.602 -9.477 2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 42 11.357 -10.854 4.641 1.00 0.00 H new ATOM 0 HD3 PRO A 42 11.690 -9.161 4.334 1.00 0.00 H new ATOM 625 N CYS A 43 6.493 -10.791 4.938 1.00 0.00 N ATOM 626 CA CYS A 43 5.668 -11.953 5.130 1.00 0.00 C ATOM 627 C CYS A 43 5.753 -12.876 3.925 1.00 0.00 C ATOM 628 O CYS A 43 6.818 -13.399 3.595 1.00 0.00 O ATOM 629 CB CYS A 43 4.235 -11.494 5.354 1.00 0.00 C ATOM 630 SG CYS A 43 4.038 -10.252 6.672 1.00 0.00 S ATOM 0 H CYS A 43 5.984 -9.968 4.617 1.00 0.00 H new ATOM 0 HA CYS A 43 6.016 -12.513 5.998 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.849 -11.081 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.622 -12.362 5.596 1.00 0.00 H new ATOM 635 N SER A 44 4.622 -13.071 3.281 1.00 0.00 N ATOM 636 CA SER A 44 4.537 -13.925 2.114 1.00 0.00 C ATOM 637 C SER A 44 4.987 -13.184 0.859 1.00 0.00 C ATOM 638 O SER A 44 4.243 -12.379 0.300 1.00 0.00 O ATOM 639 CB SER A 44 3.109 -14.442 1.933 1.00 0.00 C ATOM 640 OG SER A 44 2.972 -15.149 0.712 1.00 0.00 O ATOM 0 H SER A 44 3.736 -12.643 3.551 1.00 0.00 H new ATOM 0 HA SER A 44 5.204 -14.773 2.270 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.847 -15.095 2.766 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.411 -13.605 1.952 1.00 0.00 H new ATOM 0 HG SER A 44 2.051 -15.470 0.622 1.00 0.00 H new ATOM 646 N ARG A 45 6.211 -13.462 0.422 1.00 0.00 N ATOM 647 CA ARG A 45 6.762 -12.821 -0.766 1.00 0.00 C ATOM 648 C ARG A 45 7.840 -13.694 -1.402 1.00 0.00 C ATOM 649 O ARG A 45 9.028 -13.528 -1.131 1.00 0.00 O ATOM 650 CB ARG A 45 7.341 -11.449 -0.409 1.00 0.00 C ATOM 651 CG ARG A 45 6.544 -10.288 -0.982 1.00 0.00 C ATOM 652 CD ARG A 45 5.866 -9.477 0.112 1.00 0.00 C ATOM 653 NE ARG A 45 4.443 -9.791 0.223 1.00 0.00 N ATOM 654 CZ ARG A 45 3.706 -9.523 1.299 1.00 0.00 C ATOM 655 NH1 ARG A 45 4.252 -8.938 2.357 1.00 0.00 N ATOM 656 NH2 ARG A 45 2.419 -9.839 1.314 1.00 0.00 N ATOM 0 H ARG A 45 6.840 -14.127 0.873 1.00 0.00 H new ATOM 0 HA ARG A 45 5.955 -12.689 -1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.382 -11.351 0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.367 -11.390 -0.773 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.206 -9.641 -1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.791 -10.669 -1.672 1.00 0.00 H new ATOM 0 HD2 ARG A 45 6.356 -9.673 1.066 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.988 -8.414 -0.096 1.00 0.00 H new ATOM 0 HE ARG A 45 3.988 -10.242 -0.571 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.242 -8.691 2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.682 -8.735 3.178 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.994 -10.287 0.502 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.853 -9.634 2.138 1.00 0.00 H new ATOM 670 N THR A 46 7.416 -14.624 -2.252 1.00 0.00 N ATOM 671 CA THR A 46 8.343 -15.524 -2.926 1.00 0.00 C ATOM 672 C THR A 46 8.769 -14.954 -4.275 1.00 0.00 C ATOM 673 O THR A 46 9.875 -15.300 -4.741 1.00 0.00 O ATOM 674 CB THR A 46 7.704 -16.898 -3.121 1.00 0.00 C ATOM 675 OG1 THR A 46 7.158 -17.375 -1.903 1.00 0.00 O ATOM 676 CG2 THR A 46 8.674 -17.944 -3.627 1.00 0.00 C ATOM 677 OXT THR A 46 7.993 -14.164 -4.854 1.00 0.00 O ATOM 0 H THR A 46 6.435 -14.773 -2.490 1.00 0.00 H new ATOM 0 HA THR A 46 9.228 -15.629 -2.298 1.00 0.00 H new ATOM 0 HB THR A 46 6.928 -16.750 -3.872 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.752 -18.255 -2.049 1.00 0.00 H new ATOM 0 HG21 THR A 46 8.155 -18.895 -3.743 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.077 -17.631 -4.590 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.489 -18.060 -2.913 1.00 0.00 H new TER 685 THR A 46