USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 257 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 VAL N :NH3+ 135:sc= 0.0152 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -6.6! C(o=-12!,f=-6.6!) USER MOD Single : A 8 HIS : no HD1:sc= -0.055 X(o=-0.055,f=0) USER MOD Single : A 11 MET CE :methyl -122:sc= -0.945 (180deg=-2.43!) USER MOD Single : A 13 GLN : amide:sc= -5.02! C(o=-5!,f=-5.6!) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.46 F(o=-3.5!,f=-1.5) USER MOD Single : A 17 HIS : no HD1:sc= -2.83 X(o=-2.8,f=-3.1!) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0491 USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= -0.0194 (180deg=-0.318) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -168:sc= -1.55 (180deg=-1.79!) USER MOD Single : A 27 HIS :FLIP no HE2:sc= -0.342 F(o=-1.7,f=-0.34) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= -0.332 (180deg=-1.58!) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= -1.65 (180deg=-3.55!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.692 12.485 3.143 1.00 1.00 N ATOM 2 CA VAL A 1 -1.532 11.450 3.811 1.00 1.00 C ATOM 3 C VAL A 1 -1.133 10.063 3.304 1.00 1.00 C ATOM 4 O VAL A 1 -0.840 9.878 2.138 1.00 1.00 O ATOM 5 CB VAL A 1 -3.008 11.702 3.493 1.00 1.00 C ATOM 6 CG1 VAL A 1 -3.765 10.374 3.500 1.00 1.00 C ATOM 7 CG2 VAL A 1 -3.608 12.634 4.548 1.00 1.00 C ATOM 0 H1 VAL A 1 -1.295 13.274 2.832 1.00 1.00 H new ATOM 0 H2 VAL A 1 0.022 12.837 3.812 1.00 1.00 H new ATOM 0 H3 VAL A 1 -0.217 12.067 2.318 1.00 1.00 H new ATOM 0 HA VAL A 1 -1.379 11.502 4.889 1.00 1.00 H new ATOM 0 HB VAL A 1 -3.092 12.165 2.510 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -4.816 10.553 3.274 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -3.340 9.709 2.748 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -3.679 9.912 4.483 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -4.659 12.813 4.320 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -3.523 12.172 5.532 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -3.070 13.582 4.544 1.00 1.00 H new ATOM 16 N CYS A 2 -1.126 9.089 4.168 1.00 1.00 N ATOM 17 CA CYS A 2 -0.752 7.712 3.738 1.00 1.00 C ATOM 18 C CYS A 2 -1.772 6.716 4.301 1.00 1.00 C ATOM 19 O CYS A 2 -2.037 6.691 5.487 1.00 1.00 O ATOM 20 CB CYS A 2 0.645 7.383 4.271 1.00 1.00 C ATOM 21 SG CYS A 2 0.548 6.989 6.035 1.00 1.00 S ATOM 0 H CYS A 2 -1.363 9.186 5.155 1.00 1.00 H new ATOM 0 HA CYS A 2 -0.748 7.648 2.650 1.00 1.00 H new ATOM 0 HB2 CYS A 2 1.065 6.540 3.723 1.00 1.00 H new ATOM 0 HB3 CYS A 2 1.313 8.230 4.114 1.00 1.00 H new ATOM 26 N GLU A 3 -2.348 5.895 3.463 1.00 1.00 N ATOM 27 CA GLU A 3 -3.350 4.909 3.962 1.00 1.00 C ATOM 28 C GLU A 3 -3.550 3.802 2.926 1.00 1.00 C ATOM 29 O GLU A 3 -3.265 3.973 1.758 1.00 1.00 O ATOM 30 CB GLU A 3 -4.682 5.617 4.222 1.00 1.00 C ATOM 31 CG GLU A 3 -5.372 5.918 2.889 1.00 1.00 C ATOM 32 CD GLU A 3 -6.624 6.762 3.143 1.00 1.00 C ATOM 33 OE1 GLU A 3 -6.974 6.933 4.298 1.00 1.00 O ATOM 34 OE2 GLU A 3 -7.208 7.222 2.177 1.00 1.00 O ATOM 0 H GLU A 3 -2.169 5.865 2.459 1.00 1.00 H new ATOM 0 HA GLU A 3 -2.987 4.468 4.891 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -5.323 4.991 4.842 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -4.512 6.542 4.772 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -4.690 6.450 2.226 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -5.642 4.988 2.389 1.00 1.00 H new ATOM 41 N ASP A 4 -4.041 2.668 3.345 1.00 1.00 N ATOM 42 CA ASP A 4 -4.258 1.553 2.383 1.00 1.00 C ATOM 43 C ASP A 4 -5.308 1.950 1.348 1.00 1.00 C ATOM 44 O ASP A 4 -6.286 2.603 1.653 1.00 1.00 O ATOM 45 CB ASP A 4 -4.715 0.301 3.140 1.00 1.00 C ATOM 46 CG ASP A 4 -6.013 0.596 3.896 1.00 1.00 C ATOM 47 OD1 ASP A 4 -6.614 1.622 3.630 1.00 1.00 O ATOM 48 OD2 ASP A 4 -6.382 -0.212 4.733 1.00 1.00 O ATOM 0 H ASP A 4 -4.301 2.466 4.311 1.00 1.00 H new ATOM 0 HA ASP A 4 -3.322 1.339 1.868 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -4.869 -0.521 2.441 1.00 1.00 H new ATOM 0 HB3 ASP A 4 -3.941 -0.015 3.839 1.00 1.00 H new ATOM 53 N LEU A 5 -5.110 1.564 0.117 1.00 1.00 N ATOM 54 CA LEU A 5 -6.092 1.920 -0.945 1.00 1.00 C ATOM 55 C LEU A 5 -6.891 0.677 -1.344 1.00 1.00 C ATOM 56 O LEU A 5 -8.021 0.769 -1.780 1.00 1.00 O ATOM 57 CB LEU A 5 -5.337 2.451 -2.168 1.00 1.00 C ATOM 58 CG LEU A 5 -4.591 3.735 -1.794 1.00 1.00 C ATOM 59 CD1 LEU A 5 -3.758 4.209 -2.987 1.00 1.00 C ATOM 60 CD2 LEU A 5 -5.604 4.820 -1.421 1.00 1.00 C ATOM 0 H LEU A 5 -4.309 1.017 -0.199 1.00 1.00 H new ATOM 0 HA LEU A 5 -6.774 2.683 -0.570 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -4.633 1.701 -2.527 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -6.035 2.648 -2.982 1.00 1.00 H new ATOM 0 HG LEU A 5 -3.934 3.539 -0.947 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -3.227 5.123 -2.720 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -3.038 3.437 -3.257 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -4.415 4.405 -3.834 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -5.075 5.735 -1.154 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.259 5.014 -2.270 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.200 4.485 -0.572 1.00 1.00 H new ATOM 72 N ASN A 6 -6.313 -0.483 -1.199 1.00 1.00 N ATOM 73 CA ASN A 6 -7.040 -1.727 -1.569 1.00 1.00 C ATOM 74 C ASN A 6 -7.525 -2.444 -0.306 1.00 1.00 C ATOM 75 O ASN A 6 -6.854 -2.453 0.708 1.00 1.00 O ATOM 76 CB ASN A 6 -6.104 -2.648 -2.349 1.00 1.00 C ATOM 77 CG ASN A 6 -6.932 -3.688 -3.100 1.00 1.00 C ATOM 78 OD1 ASN A 6 -6.853 -4.939 -2.750 1.00 1.00 O flip ATOM 79 ND2 ASN A 6 -7.662 -3.358 -4.013 1.00 1.00 N flip ATOM 0 H ASN A 6 -5.368 -0.622 -0.840 1.00 1.00 H new ATOM 0 HA ASN A 6 -7.901 -1.469 -2.186 1.00 1.00 H new ATOM 0 HB2 ASN A 6 -5.505 -2.067 -3.050 1.00 1.00 H new ATOM 0 HB3 ASN A 6 -5.410 -3.141 -1.669 1.00 1.00 H new ATOM 0 HD21 ASN A 6 -7.724 -2.378 -4.287 1.00 1.00 H new ATOM 0 HD22 ASN A 6 -8.213 -4.061 -4.505 1.00 1.00 H new ATOM 86 N ALA A 7 -8.678 -3.054 -0.359 1.00 1.00 N ATOM 87 CA ALA A 7 -9.193 -3.777 0.840 1.00 1.00 C ATOM 88 C ALA A 7 -8.296 -4.984 1.122 1.00 1.00 C ATOM 89 O ALA A 7 -8.211 -5.462 2.236 1.00 1.00 O ATOM 90 CB ALA A 7 -10.622 -4.255 0.579 1.00 1.00 C ATOM 0 H ALA A 7 -9.285 -3.083 -1.178 1.00 1.00 H new ATOM 0 HA ALA A 7 -9.190 -3.106 1.699 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -10.995 -4.783 1.457 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -11.261 -3.396 0.373 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -10.630 -4.927 -0.279 1.00 1.00 H new ATOM 96 N HIS A 8 -7.620 -5.478 0.120 1.00 1.00 N ATOM 97 CA HIS A 8 -6.723 -6.651 0.327 1.00 1.00 C ATOM 98 C HIS A 8 -5.304 -6.150 0.600 1.00 1.00 C ATOM 99 O HIS A 8 -4.345 -6.890 0.517 1.00 1.00 O ATOM 100 CB HIS A 8 -6.722 -7.526 -0.930 1.00 1.00 C ATOM 101 CG HIS A 8 -8.098 -8.088 -1.153 1.00 1.00 C ATOM 102 ND1 HIS A 8 -8.481 -8.659 -2.360 1.00 1.00 N ATOM 103 CD2 HIS A 8 -9.196 -8.178 -0.332 1.00 1.00 C ATOM 104 CE1 HIS A 8 -9.759 -9.063 -2.234 1.00 1.00 C ATOM 105 NE2 HIS A 8 -10.239 -8.793 -1.018 1.00 1.00 N ATOM 0 H HIS A 8 -7.650 -5.119 -0.834 1.00 1.00 H new ATOM 0 HA HIS A 8 -7.077 -7.239 1.173 1.00 1.00 H new ATOM 0 HB2 HIS A 8 -6.414 -6.938 -1.795 1.00 1.00 H new ATOM 0 HB3 HIS A 8 -6.000 -8.336 -0.821 1.00 1.00 H new ATOM 0 HD2 HIS A 8 -9.242 -7.826 0.688 1.00 1.00 H new ATOM 0 HE1 HIS A 8 -10.325 -9.545 -3.018 1.00 1.00 H new ATOM 0 HE2 HIS A 8 -11.175 -8.995 -0.665 1.00 1.00 H new ATOM 113 N CYS A 9 -5.166 -4.892 0.922 1.00 1.00 N ATOM 114 CA CYS A 9 -3.812 -4.332 1.195 1.00 1.00 C ATOM 115 C CYS A 9 -3.107 -5.181 2.250 1.00 1.00 C ATOM 116 O CYS A 9 -2.027 -5.693 2.033 1.00 1.00 O ATOM 117 CB CYS A 9 -3.954 -2.902 1.714 1.00 1.00 C ATOM 118 SG CYS A 9 -3.627 -1.738 0.368 1.00 1.00 S ATOM 0 H CYS A 9 -5.935 -4.227 1.008 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.227 -4.336 0.276 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -4.958 -2.745 2.109 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -3.258 -2.731 2.535 1.00 1.00 H new ATOM 123 N GLU A 10 -3.711 -5.334 3.392 1.00 1.00 N ATOM 124 CA GLU A 10 -3.084 -6.151 4.466 1.00 1.00 C ATOM 125 C GLU A 10 -2.946 -7.599 3.994 1.00 1.00 C ATOM 126 O GLU A 10 -1.998 -8.283 4.323 1.00 1.00 O ATOM 127 CB GLU A 10 -3.966 -6.092 5.711 1.00 1.00 C ATOM 128 CG GLU A 10 -3.890 -4.693 6.326 1.00 1.00 C ATOM 129 CD GLU A 10 -4.752 -4.642 7.589 1.00 1.00 C ATOM 130 OE1 GLU A 10 -5.491 -5.587 7.817 1.00 1.00 O ATOM 131 OE2 GLU A 10 -4.659 -3.661 8.306 1.00 1.00 O ATOM 0 H GLU A 10 -4.616 -4.927 3.630 1.00 1.00 H new ATOM 0 HA GLU A 10 -2.094 -5.760 4.700 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -4.997 -6.331 5.450 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -3.640 -6.838 6.436 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -2.856 -4.447 6.568 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -4.235 -3.949 5.608 1.00 1.00 H new ATOM 138 N MET A 11 -3.884 -8.072 3.224 1.00 1.00 N ATOM 139 CA MET A 11 -3.804 -9.475 2.730 1.00 1.00 C ATOM 140 C MET A 11 -2.570 -9.635 1.839 1.00 1.00 C ATOM 141 O MET A 11 -1.974 -10.691 1.773 1.00 1.00 O ATOM 142 CB MET A 11 -5.061 -9.810 1.928 1.00 1.00 C ATOM 143 CG MET A 11 -5.070 -11.306 1.601 1.00 1.00 C ATOM 144 SD MET A 11 -6.487 -11.689 0.543 1.00 1.00 S ATOM 145 CE MET A 11 -5.740 -11.200 -1.032 1.00 1.00 C ATOM 0 H MET A 11 -4.703 -7.548 2.915 1.00 1.00 H new ATOM 0 HA MET A 11 -3.727 -10.153 3.580 1.00 1.00 H new ATOM 0 HB2 MET A 11 -5.951 -9.546 2.499 1.00 1.00 H new ATOM 0 HB3 MET A 11 -5.086 -9.225 1.009 1.00 1.00 H new ATOM 0 HG2 MET A 11 -4.143 -11.584 1.099 1.00 1.00 H new ATOM 0 HG3 MET A 11 -5.122 -11.889 2.521 1.00 1.00 H new ATOM 0 HE1 MET A 11 -6.349 -10.426 -1.499 1.00 1.00 H new ATOM 0 HE2 MET A 11 -4.736 -10.813 -0.854 1.00 1.00 H new ATOM 0 HE3 MET A 11 -5.684 -12.065 -1.692 1.00 1.00 H new ATOM 155 N TRP A 12 -2.192 -8.603 1.139 1.00 1.00 N ATOM 156 CA TRP A 12 -1.006 -8.701 0.244 1.00 1.00 C ATOM 157 C TRP A 12 0.282 -8.473 1.041 1.00 1.00 C ATOM 158 O TRP A 12 1.281 -9.134 0.829 1.00 1.00 O ATOM 159 CB TRP A 12 -1.107 -7.631 -0.844 1.00 1.00 C ATOM 160 CG TRP A 12 -2.355 -7.818 -1.646 1.00 1.00 C ATOM 161 CD1 TRP A 12 -3.070 -8.962 -1.742 1.00 1.00 C ATOM 162 CD2 TRP A 12 -3.046 -6.835 -2.466 1.00 1.00 C ATOM 163 NE1 TRP A 12 -4.156 -8.742 -2.572 1.00 1.00 N ATOM 164 CE2 TRP A 12 -4.182 -7.444 -3.042 1.00 1.00 C ATOM 165 CE3 TRP A 12 -2.794 -5.484 -2.759 1.00 1.00 C ATOM 166 CZ2 TRP A 12 -5.041 -6.737 -3.883 1.00 1.00 C ATOM 167 CZ3 TRP A 12 -3.656 -4.768 -3.607 1.00 1.00 C ATOM 168 CH2 TRP A 12 -4.777 -5.396 -4.166 1.00 1.00 C ATOM 0 H TRP A 12 -2.654 -7.694 1.148 1.00 1.00 H new ATOM 0 HA TRP A 12 -0.982 -9.695 -0.202 1.00 1.00 H new ATOM 0 HB2 TRP A 12 -1.104 -6.640 -0.390 1.00 1.00 H new ATOM 0 HB3 TRP A 12 -0.236 -7.684 -1.497 1.00 1.00 H new ATOM 0 HD1 TRP A 12 -2.833 -9.894 -1.252 1.00 1.00 H new ATOM 0 HE1 TRP A 12 -4.851 -9.451 -2.807 1.00 1.00 H new ATOM 0 HE3 TRP A 12 -1.933 -4.993 -2.330 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 -5.904 -7.224 -4.312 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 -3.454 -3.730 -3.829 1.00 1.00 H new ATOM 0 HH2 TRP A 12 -5.437 -4.842 -4.816 1.00 1.00 H new ATOM 179 N GLN A 13 0.277 -7.534 1.946 1.00 1.00 N ATOM 180 CA GLN A 13 1.508 -7.257 2.738 1.00 1.00 C ATOM 181 C GLN A 13 1.814 -8.439 3.652 1.00 1.00 C ATOM 182 O GLN A 13 2.957 -8.770 3.890 1.00 1.00 O ATOM 183 CB GLN A 13 1.298 -5.990 3.571 1.00 1.00 C ATOM 184 CG GLN A 13 0.607 -6.342 4.892 1.00 1.00 C ATOM 185 CD GLN A 13 1.645 -6.846 5.897 1.00 1.00 C ATOM 186 OE1 GLN A 13 2.779 -6.407 5.891 1.00 1.00 O ATOM 187 NE2 GLN A 13 1.302 -7.752 6.769 1.00 1.00 N ATOM 0 H GLN A 13 -0.526 -6.947 2.171 1.00 1.00 H new ATOM 0 HA GLN A 13 2.351 -7.110 2.062 1.00 1.00 H new ATOM 0 HB2 GLN A 13 2.257 -5.511 3.769 1.00 1.00 H new ATOM 0 HB3 GLN A 13 0.693 -5.274 3.014 1.00 1.00 H new ATOM 0 HG2 GLN A 13 0.095 -5.466 5.291 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -0.152 -7.106 4.724 1.00 1.00 H new ATOM 0 HE21 GLN A 13 0.351 -8.120 6.774 1.00 1.00 H new ATOM 0 HE22 GLN A 13 1.985 -8.093 7.446 1.00 1.00 H new ATOM 196 N GLN A 14 0.804 -9.079 4.169 1.00 1.00 N ATOM 197 CA GLN A 14 1.054 -10.237 5.068 1.00 1.00 C ATOM 198 C GLN A 14 1.727 -11.349 4.264 1.00 1.00 C ATOM 199 O GLN A 14 2.467 -12.153 4.794 1.00 1.00 O ATOM 200 CB GLN A 14 -0.270 -10.724 5.661 1.00 1.00 C ATOM 201 CG GLN A 14 -0.996 -11.613 4.655 1.00 1.00 C ATOM 202 CD GLN A 14 -2.451 -11.795 5.094 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.081 -10.795 5.649 1.00 1.00 O flip ATOM 204 NE2 GLN A 14 -3.017 -12.857 4.933 1.00 1.00 N flip ATOM 0 H GLN A 14 -0.178 -8.852 4.009 1.00 1.00 H new ATOM 0 HA GLN A 14 1.709 -9.942 5.888 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -0.084 -11.278 6.581 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.896 -9.871 5.924 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.958 -11.164 3.662 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -0.502 -12.582 4.586 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -2.524 -13.637 4.499 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.986 -12.969 5.231 1.00 1.00 H new ATOM 213 N LEU A 15 1.491 -11.386 2.979 1.00 1.00 N ATOM 214 CA LEU A 15 2.134 -12.430 2.132 1.00 1.00 C ATOM 215 C LEU A 15 3.518 -11.937 1.697 1.00 1.00 C ATOM 216 O LEU A 15 4.297 -12.672 1.124 1.00 1.00 O ATOM 217 CB LEU A 15 1.271 -12.693 0.894 1.00 1.00 C ATOM 218 CG LEU A 15 -0.109 -13.201 1.315 1.00 1.00 C ATOM 219 CD1 LEU A 15 -0.930 -13.538 0.069 1.00 1.00 C ATOM 220 CD2 LEU A 15 0.046 -14.458 2.173 1.00 1.00 C ATOM 0 H LEU A 15 0.881 -10.738 2.481 1.00 1.00 H new ATOM 0 HA LEU A 15 2.234 -13.354 2.701 1.00 1.00 H new ATOM 0 HB2 LEU A 15 1.168 -11.778 0.311 1.00 1.00 H new ATOM 0 HB3 LEU A 15 1.757 -13.427 0.251 1.00 1.00 H new ATOM 0 HG LEU A 15 -0.617 -12.428 1.891 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -1.914 -13.900 0.368 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -1.044 -12.644 -0.545 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -0.419 -14.310 -0.506 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -0.938 -14.818 2.472 1.00 1.00 H new ATOM 0 HD22 LEU A 15 0.556 -15.231 1.598 1.00 1.00 H new ATOM 0 HD23 LEU A 15 0.631 -14.222 3.062 1.00 1.00 H new ATOM 232 N GLY A 16 3.838 -10.701 1.987 1.00 1.00 N ATOM 233 CA GLY A 16 5.182 -10.169 1.611 1.00 1.00 C ATOM 234 C GLY A 16 5.121 -9.410 0.280 1.00 1.00 C ATOM 235 O GLY A 16 6.136 -9.158 -0.341 1.00 1.00 O ATOM 0 H GLY A 16 3.228 -10.039 2.467 1.00 1.00 H new ATOM 0 HA2 GLY A 16 5.547 -9.506 2.395 1.00 1.00 H new ATOM 0 HA3 GLY A 16 5.893 -10.991 1.532 1.00 1.00 H new ATOM 239 N HIS A 17 3.954 -9.037 -0.171 1.00 1.00 N ATOM 240 CA HIS A 17 3.870 -8.292 -1.463 1.00 1.00 C ATOM 241 C HIS A 17 4.753 -7.042 -1.403 1.00 1.00 C ATOM 242 O HIS A 17 5.329 -6.637 -2.392 1.00 1.00 O ATOM 243 CB HIS A 17 2.420 -7.885 -1.735 1.00 1.00 C ATOM 244 CG HIS A 17 1.655 -9.085 -2.227 1.00 1.00 C ATOM 245 ND1 HIS A 17 0.675 -8.991 -3.207 1.00 1.00 N ATOM 246 CD2 HIS A 17 1.720 -10.412 -1.887 1.00 1.00 C ATOM 247 CE1 HIS A 17 0.194 -10.230 -3.419 1.00 1.00 C ATOM 248 NE2 HIS A 17 0.796 -11.130 -2.639 1.00 1.00 N ATOM 0 H HIS A 17 3.063 -9.213 0.293 1.00 1.00 H new ATOM 0 HA HIS A 17 4.219 -8.939 -2.268 1.00 1.00 H new ATOM 0 HB2 HIS A 17 1.962 -7.494 -0.826 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.386 -7.087 -2.477 1.00 1.00 H new ATOM 0 HD2 HIS A 17 2.386 -10.834 -1.149 1.00 1.00 H new ATOM 0 HE1 HIS A 17 -0.582 -10.466 -4.132 1.00 1.00 H new ATOM 0 HE2 HIS A 17 0.616 -12.133 -2.602 1.00 1.00 H new ATOM 256 N CYS A 18 4.880 -6.437 -0.255 1.00 1.00 N ATOM 257 CA CYS A 18 5.746 -5.232 -0.153 1.00 1.00 C ATOM 258 C CYS A 18 7.200 -5.680 -0.231 1.00 1.00 C ATOM 259 O CYS A 18 8.027 -5.065 -0.873 1.00 1.00 O ATOM 260 CB CYS A 18 5.496 -4.528 1.182 1.00 1.00 C ATOM 261 SG CYS A 18 4.132 -3.354 1.006 1.00 1.00 S ATOM 0 H CYS A 18 4.424 -6.723 0.611 1.00 1.00 H new ATOM 0 HA CYS A 18 5.521 -4.539 -0.964 1.00 1.00 H new ATOM 0 HB2 CYS A 18 5.260 -5.262 1.952 1.00 1.00 H new ATOM 0 HB3 CYS A 18 6.398 -4.007 1.504 1.00 1.00 H new ATOM 266 N GLN A 19 7.503 -6.768 0.413 1.00 1.00 N ATOM 267 CA GLN A 19 8.887 -7.302 0.385 1.00 1.00 C ATOM 268 C GLN A 19 9.183 -7.844 -1.013 1.00 1.00 C ATOM 269 O GLN A 19 10.295 -7.788 -1.496 1.00 1.00 O ATOM 270 CB GLN A 19 8.999 -8.434 1.405 1.00 1.00 C ATOM 271 CG GLN A 19 10.457 -8.875 1.537 1.00 1.00 C ATOM 272 CD GLN A 19 10.551 -9.985 2.584 1.00 1.00 C ATOM 273 OE1 GLN A 19 9.596 -10.255 3.286 1.00 1.00 O ATOM 274 NE2 GLN A 19 11.667 -10.647 2.718 1.00 1.00 N ATOM 0 H GLN A 19 6.842 -7.316 0.964 1.00 1.00 H new ATOM 0 HA GLN A 19 9.600 -6.514 0.629 1.00 1.00 H new ATOM 0 HB2 GLN A 19 8.622 -8.102 2.372 1.00 1.00 H new ATOM 0 HB3 GLN A 19 8.382 -9.277 1.094 1.00 1.00 H new ATOM 0 HG2 GLN A 19 10.831 -9.231 0.577 1.00 1.00 H new ATOM 0 HG3 GLN A 19 11.081 -8.030 1.828 1.00 1.00 H new ATOM 0 HE21 GLN A 19 12.468 -10.420 2.129 1.00 1.00 H new ATOM 0 HE22 GLN A 19 11.738 -11.391 3.412 1.00 1.00 H new ATOM 283 N TYR A 20 8.185 -8.392 -1.652 1.00 1.00 N ATOM 284 CA TYR A 20 8.385 -8.968 -3.008 1.00 1.00 C ATOM 285 C TYR A 20 7.960 -7.980 -4.096 1.00 1.00 C ATOM 286 O TYR A 20 8.697 -7.726 -5.027 1.00 1.00 O ATOM 287 CB TYR A 20 7.548 -10.242 -3.125 1.00 1.00 C ATOM 288 CG TYR A 20 7.989 -11.228 -2.071 1.00 1.00 C ATOM 289 CD1 TYR A 20 9.308 -11.698 -2.063 1.00 1.00 C ATOM 290 CD2 TYR A 20 7.081 -11.671 -1.101 1.00 1.00 C ATOM 291 CE1 TYR A 20 9.719 -12.611 -1.087 1.00 1.00 C ATOM 292 CE2 TYR A 20 7.493 -12.584 -0.124 1.00 1.00 C ATOM 293 CZ TYR A 20 8.812 -13.055 -0.115 1.00 1.00 C ATOM 294 OH TYR A 20 9.219 -13.955 0.848 1.00 1.00 O ATOM 0 H TYR A 20 7.235 -8.465 -1.289 1.00 1.00 H new ATOM 0 HA TYR A 20 9.444 -9.188 -3.145 1.00 1.00 H new ATOM 0 HB2 TYR A 20 6.491 -10.009 -3.001 1.00 1.00 H new ATOM 0 HB3 TYR A 20 7.664 -10.677 -4.118 1.00 1.00 H new ATOM 0 HD1 TYR A 20 10.008 -11.355 -2.811 1.00 1.00 H new ATOM 0 HD2 TYR A 20 6.064 -11.308 -1.107 1.00 1.00 H new ATOM 0 HE1 TYR A 20 10.736 -12.974 -1.082 1.00 1.00 H new ATOM 0 HE2 TYR A 20 6.793 -12.926 0.624 1.00 1.00 H new ATOM 0 HH TYR A 20 8.468 -14.158 1.444 1.00 1.00 H new ATOM 304 N SER A 21 6.775 -7.437 -4.009 1.00 1.00 N ATOM 305 CA SER A 21 6.322 -6.490 -5.073 1.00 1.00 C ATOM 306 C SER A 21 5.864 -5.162 -4.461 1.00 1.00 C ATOM 307 O SER A 21 4.695 -4.832 -4.486 1.00 1.00 O ATOM 308 CB SER A 21 5.159 -7.120 -5.841 1.00 1.00 C ATOM 309 OG SER A 21 5.124 -6.590 -7.159 1.00 1.00 O ATOM 0 H SER A 21 6.107 -7.604 -3.257 1.00 1.00 H new ATOM 0 HA SER A 21 7.157 -6.293 -5.745 1.00 1.00 H new ATOM 0 HB2 SER A 21 5.275 -8.203 -5.875 1.00 1.00 H new ATOM 0 HB3 SER A 21 4.218 -6.917 -5.330 1.00 1.00 H new ATOM 0 HG SER A 21 4.380 -6.993 -7.654 1.00 1.00 H new ATOM 315 N PRO A 22 6.784 -4.392 -3.946 1.00 1.00 N ATOM 316 CA PRO A 22 6.475 -3.065 -3.349 1.00 1.00 C ATOM 317 C PRO A 22 6.115 -2.031 -4.420 1.00 1.00 C ATOM 318 O PRO A 22 5.560 -0.989 -4.137 1.00 1.00 O ATOM 319 CB PRO A 22 7.762 -2.666 -2.624 1.00 1.00 C ATOM 320 CG PRO A 22 8.857 -3.471 -3.249 1.00 1.00 C ATOM 321 CD PRO A 22 8.217 -4.714 -3.873 1.00 1.00 C ATOM 0 HA PRO A 22 5.612 -3.111 -2.685 1.00 1.00 H new ATOM 0 HB2 PRO A 22 7.954 -1.598 -2.730 1.00 1.00 H new ATOM 0 HB3 PRO A 22 7.688 -2.872 -1.556 1.00 1.00 H new ATOM 0 HG2 PRO A 22 9.377 -2.886 -4.007 1.00 1.00 H new ATOM 0 HG3 PRO A 22 9.598 -3.756 -2.502 1.00 1.00 H new ATOM 0 HD2 PRO A 22 8.629 -4.919 -4.861 1.00 1.00 H new ATOM 0 HD3 PRO A 22 8.394 -5.600 -3.264 1.00 1.00 H new ATOM 329 N LYS A 23 6.434 -2.320 -5.650 1.00 1.00 N ATOM 330 CA LYS A 23 6.124 -1.367 -6.756 1.00 1.00 C ATOM 331 C LYS A 23 4.620 -1.099 -6.821 1.00 1.00 C ATOM 332 O LYS A 23 4.192 -0.016 -7.169 1.00 1.00 O ATOM 333 CB LYS A 23 6.578 -1.972 -8.084 1.00 1.00 C ATOM 334 CG LYS A 23 8.101 -2.110 -8.086 1.00 1.00 C ATOM 335 CD LYS A 23 8.552 -2.739 -9.405 1.00 1.00 C ATOM 336 CE LYS A 23 8.236 -1.791 -10.562 1.00 1.00 C ATOM 337 NZ LYS A 23 7.035 -2.287 -11.291 1.00 1.00 N ATOM 0 H LYS A 23 6.899 -3.180 -5.940 1.00 1.00 H new ATOM 0 HA LYS A 23 6.647 -0.429 -6.570 1.00 1.00 H new ATOM 0 HB2 LYS A 23 6.113 -2.947 -8.229 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.258 -1.340 -8.912 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.566 -1.132 -7.959 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.422 -2.727 -7.247 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.622 -2.946 -9.373 1.00 1.00 H new ATOM 0 HD3 LYS A 23 8.047 -3.693 -9.556 1.00 1.00 H new ATOM 0 HE2 LYS A 23 8.056 -0.785 -10.184 1.00 1.00 H new ATOM 0 HE3 LYS A 23 9.087 -1.730 -11.240 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 6.511 -1.480 -11.686 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 7.333 -2.918 -12.062 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 6.421 -2.810 -10.634 1.00 1.00 H new ATOM 351 N TYR A 24 3.809 -2.073 -6.507 1.00 1.00 N ATOM 352 CA TYR A 24 2.336 -1.854 -6.579 1.00 1.00 C ATOM 353 C TYR A 24 1.767 -1.656 -5.175 1.00 1.00 C ATOM 354 O TYR A 24 0.686 -1.122 -5.004 1.00 1.00 O ATOM 355 CB TYR A 24 1.682 -3.078 -7.226 1.00 1.00 C ATOM 356 CG TYR A 24 2.377 -3.386 -8.529 1.00 1.00 C ATOM 357 CD1 TYR A 24 1.952 -2.770 -9.713 1.00 1.00 C ATOM 358 CD2 TYR A 24 3.450 -4.285 -8.551 1.00 1.00 C ATOM 359 CE1 TYR A 24 2.602 -3.056 -10.920 1.00 1.00 C ATOM 360 CE2 TYR A 24 4.099 -4.569 -9.757 1.00 1.00 C ATOM 361 CZ TYR A 24 3.675 -3.955 -10.943 1.00 1.00 C ATOM 362 OH TYR A 24 4.315 -4.235 -12.132 1.00 1.00 O ATOM 0 H TYR A 24 4.099 -3.003 -6.206 1.00 1.00 H new ATOM 0 HA TYR A 24 2.131 -0.963 -7.173 1.00 1.00 H new ATOM 0 HB2 TYR A 24 1.745 -3.935 -6.556 1.00 1.00 H new ATOM 0 HB3 TYR A 24 0.623 -2.888 -7.402 1.00 1.00 H new ATOM 0 HD1 TYR A 24 1.125 -2.076 -9.695 1.00 1.00 H new ATOM 0 HD2 TYR A 24 3.776 -4.759 -7.637 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.275 -2.583 -11.834 1.00 1.00 H new ATOM 0 HE2 TYR A 24 4.927 -5.262 -9.774 1.00 1.00 H new ATOM 0 HH TYR A 24 5.038 -4.877 -11.971 1.00 1.00 H new ATOM 372 N MET A 25 2.486 -2.056 -4.164 1.00 1.00 N ATOM 373 CA MET A 25 1.977 -1.864 -2.777 1.00 1.00 C ATOM 374 C MET A 25 2.156 -0.400 -2.389 1.00 1.00 C ATOM 375 O MET A 25 1.279 0.223 -1.828 1.00 1.00 O ATOM 376 CB MET A 25 2.779 -2.736 -1.812 1.00 1.00 C ATOM 377 CG MET A 25 2.614 -4.210 -2.186 1.00 1.00 C ATOM 378 SD MET A 25 0.904 -4.724 -1.894 1.00 1.00 S ATOM 379 CE MET A 25 0.934 -4.582 -0.088 1.00 1.00 C ATOM 0 H MET A 25 3.399 -2.505 -4.237 1.00 1.00 H new ATOM 0 HA MET A 25 0.924 -2.143 -2.729 1.00 1.00 H new ATOM 0 HB2 MET A 25 3.832 -2.458 -1.846 1.00 1.00 H new ATOM 0 HB3 MET A 25 2.439 -2.571 -0.790 1.00 1.00 H new ATOM 0 HG2 MET A 25 2.876 -4.361 -3.233 1.00 1.00 H new ATOM 0 HG3 MET A 25 3.294 -4.824 -1.596 1.00 1.00 H new ATOM 0 HE1 MET A 25 0.045 -5.054 0.329 1.00 1.00 H new ATOM 0 HE2 MET A 25 1.824 -5.077 0.301 1.00 1.00 H new ATOM 0 HE3 MET A 25 0.952 -3.529 0.194 1.00 1.00 H new ATOM 389 N GLY A 26 3.297 0.154 -2.691 1.00 1.00 N ATOM 390 CA GLY A 26 3.550 1.579 -2.348 1.00 1.00 C ATOM 391 C GLY A 26 2.553 2.467 -3.087 1.00 1.00 C ATOM 392 O GLY A 26 2.247 3.562 -2.662 1.00 1.00 O ATOM 0 H GLY A 26 4.067 -0.321 -3.162 1.00 1.00 H new ATOM 0 HA2 GLY A 26 3.457 1.727 -1.272 1.00 1.00 H new ATOM 0 HA3 GLY A 26 4.569 1.854 -2.620 1.00 1.00 H new ATOM 396 N HIS A 27 2.050 2.004 -4.197 1.00 1.00 N ATOM 397 CA HIS A 27 1.077 2.820 -4.972 1.00 1.00 C ATOM 398 C HIS A 27 -0.339 2.549 -4.464 1.00 1.00 C ATOM 399 O HIS A 27 -1.269 3.269 -4.776 1.00 1.00 O ATOM 400 CB HIS A 27 1.165 2.447 -6.454 1.00 1.00 C ATOM 401 CG HIS A 27 0.288 3.370 -7.253 1.00 1.00 C ATOM 402 ND1 HIS A 27 -1.055 3.347 -7.530 1.00 1.00 N flip ATOM 403 CD2 HIS A 27 0.786 4.503 -7.879 1.00 1.00 C flip ATOM 404 CE1 HIS A 27 -1.386 4.446 -8.314 1.00 1.00 C flip ATOM 405 NE2 HIS A 27 -0.244 5.110 -8.498 1.00 1.00 N flip ATOM 0 H HIS A 27 2.272 1.094 -4.601 1.00 1.00 H new ATOM 0 HA HIS A 27 1.311 3.877 -4.847 1.00 1.00 H new ATOM 0 HB2 HIS A 27 2.197 2.519 -6.798 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.852 1.413 -6.600 1.00 1.00 H new ATOM 0 HD1 HIS A 27 -1.710 2.633 -7.210 1.00 1.00 H new ATOM 0 HD2 HIS A 27 1.813 4.837 -7.871 1.00 1.00 H new ATOM 0 HE1 HIS A 27 -2.363 4.707 -8.694 1.00 1.00 H new ATOM 413 N TYR A 28 -0.515 1.513 -3.691 1.00 1.00 N ATOM 414 CA TYR A 28 -1.870 1.192 -3.168 1.00 1.00 C ATOM 415 C TYR A 28 -1.831 1.118 -1.644 1.00 1.00 C ATOM 416 O TYR A 28 -2.630 1.729 -0.966 1.00 1.00 O ATOM 417 CB TYR A 28 -2.325 -0.155 -3.728 1.00 1.00 C ATOM 418 CG TYR A 28 -2.944 0.053 -5.087 1.00 1.00 C ATOM 419 CD1 TYR A 28 -2.136 0.069 -6.229 1.00 1.00 C ATOM 420 CD2 TYR A 28 -4.329 0.230 -5.206 1.00 1.00 C ATOM 421 CE1 TYR A 28 -2.711 0.259 -7.490 1.00 1.00 C ATOM 422 CE2 TYR A 28 -4.903 0.421 -6.467 1.00 1.00 C ATOM 423 CZ TYR A 28 -4.095 0.435 -7.608 1.00 1.00 C ATOM 424 OH TYR A 28 -4.661 0.622 -8.854 1.00 1.00 O ATOM 0 H TYR A 28 0.224 0.874 -3.399 1.00 1.00 H new ATOM 0 HA TYR A 28 -2.567 1.972 -3.474 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -1.477 -0.836 -3.802 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -3.046 -0.617 -3.054 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -1.068 -0.065 -6.137 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -4.953 0.219 -4.324 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -2.088 0.270 -8.372 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -5.970 0.558 -6.559 1.00 1.00 H new ATOM 0 HH TYR A 28 -5.631 0.727 -8.760 1.00 1.00 H new ATOM 434 N CYS A 29 -0.915 0.370 -1.101 1.00 1.00 N ATOM 435 CA CYS A 29 -0.841 0.262 0.378 1.00 1.00 C ATOM 436 C CYS A 29 0.354 1.054 0.898 1.00 1.00 C ATOM 437 O CYS A 29 1.491 0.711 0.656 1.00 1.00 O ATOM 438 CB CYS A 29 -0.678 -1.204 0.765 1.00 1.00 C ATOM 439 SG CYS A 29 -1.769 -2.223 -0.258 1.00 1.00 S ATOM 0 H CYS A 29 -0.218 -0.169 -1.615 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.755 0.664 0.815 1.00 1.00 H new ATOM 0 HB2 CYS A 29 0.358 -1.514 0.630 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -0.917 -1.342 1.819 1.00 1.00 H new ATOM 444 N LYS A 30 0.106 2.110 1.620 1.00 1.00 N ATOM 445 CA LYS A 30 1.232 2.914 2.168 1.00 1.00 C ATOM 446 C LYS A 30 1.634 2.354 3.536 1.00 1.00 C ATOM 447 O LYS A 30 2.781 2.026 3.772 1.00 1.00 O ATOM 448 CB LYS A 30 0.794 4.371 2.304 1.00 1.00 C ATOM 449 CG LYS A 30 -0.218 4.714 1.202 1.00 1.00 C ATOM 450 CD LYS A 30 0.383 4.450 -0.186 1.00 1.00 C ATOM 451 CE LYS A 30 1.345 5.580 -0.561 1.00 1.00 C ATOM 452 NZ LYS A 30 0.654 6.891 -0.413 1.00 1.00 N ATOM 0 H LYS A 30 -0.827 2.451 1.854 1.00 1.00 H new ATOM 0 HA LYS A 30 2.088 2.861 1.495 1.00 1.00 H new ATOM 0 HB2 LYS A 30 0.348 4.536 3.285 1.00 1.00 H new ATOM 0 HB3 LYS A 30 1.660 5.029 2.233 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.121 4.118 1.332 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -0.512 5.760 1.284 1.00 1.00 H new ATOM 0 HD2 LYS A 30 0.910 3.496 -0.188 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.412 4.376 -0.928 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.227 5.548 0.078 1.00 1.00 H new ATOM 0 HE3 LYS A 30 1.690 5.453 -1.587 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.048 7.570 -1.095 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.363 6.770 -0.594 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.794 7.250 0.553 1.00 1.00 H new ATOM 466 N LYS A 31 0.693 2.242 4.437 1.00 1.00 N ATOM 467 CA LYS A 31 1.008 1.697 5.789 1.00 1.00 C ATOM 468 C LYS A 31 1.475 0.254 5.659 1.00 1.00 C ATOM 469 O LYS A 31 2.470 -0.149 6.227 1.00 1.00 O ATOM 470 CB LYS A 31 -0.255 1.729 6.644 1.00 1.00 C ATOM 471 CG LYS A 31 -0.581 3.178 7.009 1.00 1.00 C ATOM 472 CD LYS A 31 -2.098 3.372 7.086 1.00 1.00 C ATOM 473 CE LYS A 31 -2.618 2.913 8.450 1.00 1.00 C ATOM 474 NZ LYS A 31 -2.270 1.481 8.662 1.00 1.00 N ATOM 0 H LYS A 31 -0.282 2.505 4.294 1.00 1.00 H new ATOM 0 HA LYS A 31 1.792 2.298 6.251 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -1.088 1.283 6.100 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -0.111 1.138 7.548 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -0.125 3.432 7.966 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -0.157 3.853 6.265 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -2.347 4.421 6.928 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -2.586 2.805 6.293 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -2.183 3.524 9.241 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -3.699 3.047 8.502 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -2.921 1.065 9.358 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -2.351 0.967 7.762 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -1.294 1.409 9.015 1.00 1.00 H new ATOM 488 N ALA A 32 0.754 -0.528 4.911 1.00 1.00 N ATOM 489 CA ALA A 32 1.136 -1.952 4.733 1.00 1.00 C ATOM 490 C ALA A 32 2.557 -2.021 4.179 1.00 1.00 C ATOM 491 O ALA A 32 3.231 -3.026 4.293 1.00 1.00 O ATOM 492 CB ALA A 32 0.162 -2.617 3.764 1.00 1.00 C ATOM 0 H ALA A 32 -0.088 -0.240 4.413 1.00 1.00 H new ATOM 0 HA ALA A 32 1.097 -2.473 5.690 1.00 1.00 H new ATOM 0 HB1 ALA A 32 0.439 -3.663 3.630 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -0.849 -2.558 4.167 1.00 1.00 H new ATOM 0 HB3 ALA A 32 0.200 -2.106 2.802 1.00 1.00 H new ATOM 498 N CYS A 33 3.026 -0.952 3.590 1.00 1.00 N ATOM 499 CA CYS A 33 4.407 -0.949 3.043 1.00 1.00 C ATOM 500 C CYS A 33 5.292 -0.067 3.928 1.00 1.00 C ATOM 501 O CYS A 33 4.826 0.563 4.857 1.00 1.00 O ATOM 502 CB CYS A 33 4.398 -0.393 1.619 1.00 1.00 C ATOM 503 SG CYS A 33 5.037 -1.633 0.463 1.00 1.00 S ATOM 0 H CYS A 33 2.508 -0.082 3.466 1.00 1.00 H new ATOM 0 HA CYS A 33 4.795 -1.967 3.027 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.384 -0.110 1.337 1.00 1.00 H new ATOM 0 HB3 CYS A 33 5.006 0.510 1.569 1.00 1.00 H new ATOM 508 N GLY A 34 6.565 -0.033 3.657 1.00 1.00 N ATOM 509 CA GLY A 34 7.489 0.787 4.489 1.00 1.00 C ATOM 510 C GLY A 34 7.168 2.272 4.324 1.00 1.00 C ATOM 511 O GLY A 34 7.868 3.126 4.833 1.00 1.00 O ATOM 0 H GLY A 34 7.009 -0.540 2.891 1.00 1.00 H new ATOM 0 HA2 GLY A 34 7.397 0.502 5.537 1.00 1.00 H new ATOM 0 HA3 GLY A 34 8.521 0.596 4.196 1.00 1.00 H new ATOM 515 N LEU A 35 6.118 2.590 3.623 1.00 1.00 N ATOM 516 CA LEU A 35 5.766 4.024 3.437 1.00 1.00 C ATOM 517 C LEU A 35 5.165 4.567 4.732 1.00 1.00 C ATOM 518 O LEU A 35 5.300 5.733 5.050 1.00 1.00 O ATOM 519 CB LEU A 35 4.750 4.171 2.303 1.00 1.00 C ATOM 520 CG LEU A 35 5.253 3.432 1.066 1.00 1.00 C ATOM 521 CD1 LEU A 35 4.462 3.887 -0.158 1.00 1.00 C ATOM 522 CD2 LEU A 35 6.742 3.721 0.856 1.00 1.00 C ATOM 0 H LEU A 35 5.491 1.923 3.173 1.00 1.00 H new ATOM 0 HA LEU A 35 6.666 4.585 3.183 1.00 1.00 H new ATOM 0 HB2 LEU A 35 3.785 3.769 2.612 1.00 1.00 H new ATOM 0 HB3 LEU A 35 4.597 5.225 2.072 1.00 1.00 H new ATOM 0 HG LEU A 35 5.115 2.360 1.208 1.00 1.00 H new ATOM 0 HD11 LEU A 35 4.822 3.359 -1.041 1.00 1.00 H new ATOM 0 HD12 LEU A 35 3.405 3.668 -0.010 1.00 1.00 H new ATOM 0 HD13 LEU A 35 4.594 4.960 -0.298 1.00 1.00 H new ATOM 0 HD21 LEU A 35 7.094 3.190 -0.029 1.00 1.00 H new ATOM 0 HD22 LEU A 35 6.889 4.792 0.719 1.00 1.00 H new ATOM 0 HD23 LEU A 35 7.304 3.386 1.728 1.00 1.00 H new ATOM 534 N CYS A 36 4.503 3.733 5.486 1.00 1.00 N ATOM 535 CA CYS A 36 3.898 4.207 6.761 1.00 1.00 C ATOM 536 C CYS A 36 3.853 3.052 7.767 1.00 1.00 C ATOM 537 O CYS A 36 3.867 3.267 8.960 1.00 1.00 O ATOM 538 CB CYS A 36 2.475 4.708 6.500 1.00 1.00 C ATOM 539 SG CYS A 36 2.446 6.516 6.542 1.00 1.00 S ATOM 0 H CYS A 36 4.355 2.746 5.274 1.00 1.00 H new ATOM 0 HA CYS A 36 4.501 5.020 7.165 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.126 4.352 5.531 1.00 1.00 H new ATOM 0 HB3 CYS A 36 1.795 4.306 7.251 1.00 1.00 H new TER 544 CYS A 36