USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 372 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 49 TYR OH : rot -160:sc= -4.11! USER MOD Set 1.2: A 51 ASN :FLIP amide:sc= -0.697! C(o=-6.7!,f=-4.8!) USER MOD Set 2.1: A 15 ASN :FLIP amide:sc= -0.0932 F(o=-0.8,f=0.3) USER MOD Set 2.2: A 35 ASN : amide:sc= 0.392 K(o=0.3,f=-4.3!) USER MOD Set 3.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 36 MET CE :methyl 135:sc= -1.95 (180deg=-2.71) USER MOD Single : A 2 HIS :FLIP no HE2:sc= -0.663 F(o=-2!,f=-0.66) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -139:sc= -0.0765 (180deg=-2.24!) USER MOD Single : A 33 HIS : no HD1:sc= -1.51 X(o=-1.5,f=-1.9!) USER MOD Single : A 43 HIS : no HE2:sc= -5.83! C(o=-5.8!,f=-10!) USER MOD Single : A 50 SER OG : rot 60:sc= -0.291 USER MOD ----------------------------------------------------------------- ATOM 13 N HIS A 2 9.991 -3.229 -1.198 1.00 0.00 N ATOM 14 CA HIS A 2 9.404 -2.045 -1.814 1.00 0.00 C ATOM 15 C HIS A 2 8.567 -2.432 -3.028 1.00 0.00 C ATOM 16 O HIS A 2 8.769 -1.926 -4.132 1.00 0.00 O ATOM 17 CB HIS A 2 10.506 -1.066 -2.217 1.00 0.00 C ATOM 18 CG HIS A 2 11.230 -0.466 -1.051 1.00 0.00 C ATOM 19 ND1 HIS A 2 10.782 0.304 -0.030 1.00 0.00 N flip ATOM 20 CD2 HIS A 2 12.581 -0.636 -0.835 1.00 0.00 C flip ATOM 21 CE1 HIS A 2 11.861 0.580 0.775 1.00 0.00 C flip ATOM 22 NE2 HIS A 2 12.933 0.002 0.267 1.00 0.00 N flip ATOM 0 HA HIS A 2 8.750 -1.561 -1.089 1.00 0.00 H new ATOM 0 HB2 HIS A 2 11.224 -1.582 -2.854 1.00 0.00 H new ATOM 0 HB3 HIS A 2 10.069 -0.265 -2.814 1.00 0.00 H new ATOM 0 HD1 HIS A 2 9.823 0.620 0.114 1.00 0.00 H new ATOM 0 HD2 HIS A 2 13.248 -1.203 -1.468 1.00 0.00 H new ATOM 0 HE1 HIS A 2 11.836 1.174 1.677 1.00 0.00 H new ATOM 31 N MET A 3 7.630 -3.339 -2.800 1.00 0.00 N ATOM 32 CA MET A 3 6.742 -3.824 -3.856 1.00 0.00 C ATOM 33 C MET A 3 5.628 -4.711 -3.292 1.00 0.00 C ATOM 34 O MET A 3 4.445 -4.394 -3.420 1.00 0.00 O ATOM 35 CB MET A 3 7.544 -4.599 -4.904 1.00 0.00 C ATOM 36 CG MET A 3 7.460 -4.002 -6.300 1.00 0.00 C ATOM 37 SD MET A 3 8.068 -5.126 -7.572 1.00 0.00 S ATOM 38 CE MET A 3 7.576 -4.252 -9.055 1.00 0.00 C ATOM 0 H MET A 3 7.461 -3.760 -1.886 1.00 0.00 H new ATOM 0 HA MET A 3 6.277 -2.956 -4.323 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.589 -4.635 -4.596 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.185 -5.628 -4.936 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.425 -3.739 -6.517 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.037 -3.078 -6.331 1.00 0.00 H new ATOM 0 HE1 MET A 3 7.883 -4.822 -9.932 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.493 -4.129 -9.063 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.052 -3.272 -9.075 1.00 0.00 H new ATOM 48 N ASP A 4 6.032 -5.839 -2.690 1.00 0.00 N ATOM 49 CA ASP A 4 5.104 -6.826 -2.111 1.00 0.00 C ATOM 50 C ASP A 4 3.748 -6.219 -1.741 1.00 0.00 C ATOM 51 O ASP A 4 3.664 -5.327 -0.901 1.00 0.00 O ATOM 52 CB ASP A 4 5.736 -7.479 -0.874 1.00 0.00 C ATOM 53 CG ASP A 4 6.229 -8.885 -1.153 1.00 0.00 C ATOM 54 OD1 ASP A 4 7.254 -9.026 -1.853 1.00 0.00 O ATOM 55 OD2 ASP A 4 5.589 -9.844 -0.674 1.00 0.00 O ATOM 0 H ASP A 4 7.014 -6.095 -2.590 1.00 0.00 H new ATOM 0 HA ASP A 4 4.921 -7.578 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.569 -6.867 -0.528 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.004 -7.507 -0.067 1.00 0.00 H new ATOM 60 N CYS A 5 2.688 -6.707 -2.375 1.00 0.00 N ATOM 61 CA CYS A 5 1.348 -6.204 -2.099 1.00 0.00 C ATOM 62 C CYS A 5 0.270 -7.194 -2.559 1.00 0.00 C ATOM 63 O CYS A 5 0.546 -8.381 -2.731 1.00 0.00 O ATOM 64 CB CYS A 5 1.164 -4.842 -2.767 1.00 0.00 C ATOM 65 SG CYS A 5 1.184 -4.890 -4.587 1.00 0.00 S ATOM 0 H CYS A 5 2.729 -7.445 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 5 1.236 -6.089 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.218 -4.414 -2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.953 -4.173 -2.424 1.00 0.00 H new ATOM 70 N THR A 6 -0.959 -6.702 -2.752 1.00 0.00 N ATOM 71 CA THR A 6 -2.072 -7.546 -3.185 1.00 0.00 C ATOM 72 C THR A 6 -1.763 -8.284 -4.505 1.00 0.00 C ATOM 73 O THR A 6 -2.519 -9.177 -4.882 1.00 0.00 O ATOM 74 CB THR A 6 -3.326 -6.686 -3.367 1.00 0.00 C ATOM 75 OG1 THR A 6 -3.712 -6.096 -2.138 1.00 0.00 O ATOM 76 CG2 THR A 6 -4.515 -7.461 -3.897 1.00 0.00 C ATOM 0 H THR A 6 -1.205 -5.722 -2.614 1.00 0.00 H new ATOM 0 HA THR A 6 -2.234 -8.298 -2.413 1.00 0.00 H new ATOM 0 HB THR A 6 -3.051 -5.929 -4.101 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.514 -5.549 -2.275 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.368 -6.791 -4.002 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.267 -7.888 -4.869 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.766 -8.262 -3.202 1.00 0.00 H new ATOM 84 N GLU A 7 -0.674 -7.906 -5.221 1.00 0.00 N ATOM 85 CA GLU A 7 -0.321 -8.543 -6.496 1.00 0.00 C ATOM 86 C GLU A 7 -0.661 -10.033 -6.516 1.00 0.00 C ATOM 87 O GLU A 7 0.161 -10.875 -6.154 1.00 0.00 O ATOM 88 CB GLU A 7 1.167 -8.346 -6.787 1.00 0.00 C ATOM 89 CG GLU A 7 1.454 -7.191 -7.732 1.00 0.00 C ATOM 90 CD GLU A 7 2.856 -6.638 -7.569 1.00 0.00 C ATOM 91 OE1 GLU A 7 3.300 -6.476 -6.412 1.00 0.00 O ATOM 92 OE2 GLU A 7 3.511 -6.367 -8.597 1.00 0.00 O ATOM 0 H GLU A 7 -0.034 -7.166 -4.931 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.917 -8.062 -7.272 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.693 -8.175 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.570 -9.264 -7.216 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.317 -7.525 -8.760 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.731 -6.395 -7.556 1.00 0.00 H new ATOM 99 N PHE A 8 -1.879 -10.341 -6.948 1.00 0.00 N ATOM 100 CA PHE A 8 -2.346 -11.720 -7.028 1.00 0.00 C ATOM 101 C PHE A 8 -3.533 -11.811 -7.989 1.00 0.00 C ATOM 102 O PHE A 8 -3.682 -10.966 -8.871 1.00 0.00 O ATOM 103 CB PHE A 8 -2.734 -12.223 -5.632 1.00 0.00 C ATOM 104 CG PHE A 8 -1.557 -12.419 -4.718 1.00 0.00 C ATOM 105 CD1 PHE A 8 -0.639 -13.429 -4.956 1.00 0.00 C ATOM 106 CD2 PHE A 8 -1.368 -11.592 -3.622 1.00 0.00 C ATOM 107 CE1 PHE A 8 0.444 -13.612 -4.119 1.00 0.00 C ATOM 108 CE2 PHE A 8 -0.287 -11.771 -2.780 1.00 0.00 C ATOM 109 CZ PHE A 8 0.621 -12.782 -3.029 1.00 0.00 C ATOM 0 H PHE A 8 -2.565 -9.649 -7.250 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.544 -12.352 -7.409 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.423 -11.512 -5.177 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.269 -13.167 -5.730 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.772 -14.081 -5.807 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.074 -10.799 -3.424 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.152 -14.403 -4.316 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.152 -11.121 -1.928 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.467 -12.923 -2.373 1.00 0.00 H new ATOM 119 N ASN A 9 -4.377 -12.826 -7.824 1.00 0.00 N ATOM 120 CA ASN A 9 -5.535 -12.986 -8.693 1.00 0.00 C ATOM 121 C ASN A 9 -6.558 -11.885 -8.423 1.00 0.00 C ATOM 122 O ASN A 9 -6.976 -11.177 -9.339 1.00 0.00 O ATOM 123 CB ASN A 9 -6.173 -14.363 -8.488 1.00 0.00 C ATOM 124 CG ASN A 9 -5.824 -15.332 -9.600 1.00 0.00 C ATOM 125 OD1 ASN A 9 -6.264 -15.173 -10.739 1.00 0.00 O ATOM 126 ND2 ASN A 9 -5.031 -16.346 -9.274 1.00 0.00 N ATOM 0 H ASN A 9 -4.281 -13.542 -7.104 1.00 0.00 H new ATOM 0 HA ASN A 9 -5.202 -12.908 -9.728 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -5.844 -14.775 -7.534 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.256 -14.254 -8.431 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.764 -17.032 -9.980 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.689 -16.439 -8.317 1.00 0.00 H new ATOM 133 N PRO A 10 -6.971 -11.721 -7.154 1.00 0.00 N ATOM 134 CA PRO A 10 -7.938 -10.704 -6.760 1.00 0.00 C ATOM 135 C PRO A 10 -7.265 -9.396 -6.351 1.00 0.00 C ATOM 136 O PRO A 10 -6.762 -9.272 -5.235 1.00 0.00 O ATOM 137 CB PRO A 10 -8.608 -11.356 -5.556 1.00 0.00 C ATOM 138 CG PRO A 10 -7.516 -12.141 -4.903 1.00 0.00 C ATOM 139 CD PRO A 10 -6.533 -12.517 -5.991 1.00 0.00 C ATOM 0 HA PRO A 10 -8.618 -10.429 -7.566 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.021 -10.609 -4.878 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.433 -12.000 -5.861 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.027 -11.551 -4.128 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.917 -13.032 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.509 -12.277 -5.705 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.562 -13.586 -6.204 1.00 0.00 H new ATOM 147 N LEU A 11 -7.258 -8.419 -7.256 1.00 0.00 N ATOM 148 CA LEU A 11 -6.643 -7.125 -6.969 1.00 0.00 C ATOM 149 C LEU A 11 -7.261 -6.500 -5.739 1.00 0.00 C ATOM 150 O LEU A 11 -8.127 -7.104 -5.117 1.00 0.00 O ATOM 151 CB LEU A 11 -6.761 -6.185 -8.170 1.00 0.00 C ATOM 152 CG LEU A 11 -6.580 -6.849 -9.538 1.00 0.00 C ATOM 153 CD1 LEU A 11 -6.561 -5.801 -10.639 1.00 0.00 C ATOM 154 CD2 LEU A 11 -5.303 -7.677 -9.566 1.00 0.00 C ATOM 0 H LEU A 11 -7.668 -8.497 -8.187 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.584 -7.291 -6.773 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.740 -5.708 -8.142 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.018 -5.394 -8.067 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.425 -7.516 -9.712 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.432 -6.290 -11.605 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.502 -5.251 -10.634 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.736 -5.110 -10.469 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.192 -8.141 -10.546 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.447 -7.032 -9.371 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.355 -8.452 -8.801 1.00 0.00 H new ATOM 166 N CYS A 12 -6.773 -5.313 -5.370 1.00 0.00 N ATOM 167 CA CYS A 12 -7.238 -4.611 -4.175 1.00 0.00 C ATOM 168 C CYS A 12 -8.733 -4.780 -3.945 1.00 0.00 C ATOM 169 O CYS A 12 -9.502 -3.820 -3.937 1.00 0.00 O ATOM 170 CB CYS A 12 -6.861 -3.127 -4.211 1.00 0.00 C ATOM 171 SG CYS A 12 -7.949 -2.071 -5.241 1.00 0.00 S ATOM 0 H CYS A 12 -6.049 -4.816 -5.889 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.726 -5.073 -3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.867 -2.742 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.839 -3.037 -4.579 1.00 0.00 H new ATOM 176 N ARG A 13 -9.122 -6.013 -3.720 1.00 0.00 N ATOM 177 CA ARG A 13 -10.514 -6.342 -3.446 1.00 0.00 C ATOM 178 C ARG A 13 -10.731 -6.314 -1.945 1.00 0.00 C ATOM 179 O ARG A 13 -11.381 -7.190 -1.373 1.00 0.00 O ATOM 180 CB ARG A 13 -10.875 -7.717 -4.017 1.00 0.00 C ATOM 181 CG ARG A 13 -12.145 -7.713 -4.852 1.00 0.00 C ATOM 182 CD ARG A 13 -13.385 -7.568 -3.983 1.00 0.00 C ATOM 183 NE ARG A 13 -14.511 -7.005 -4.725 1.00 0.00 N ATOM 184 CZ ARG A 13 -14.681 -5.702 -4.944 1.00 0.00 C ATOM 185 NH1 ARG A 13 -13.808 -4.821 -4.469 1.00 0.00 N ATOM 186 NH2 ARG A 13 -15.728 -5.277 -5.639 1.00 0.00 N ATOM 0 H ARG A 13 -8.493 -6.816 -3.720 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.162 -5.609 -3.927 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.048 -8.075 -4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.992 -8.423 -3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.106 -6.895 -5.571 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -12.208 -8.638 -5.425 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.665 -8.543 -3.585 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -13.157 -6.929 -3.130 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.209 -7.649 -5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.001 -5.141 -3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.944 -3.825 -4.640 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.403 -5.948 -6.006 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.858 -4.279 -5.807 1.00 0.00 H new ATOM 200 N CYS A 14 -10.137 -5.310 -1.314 1.00 0.00 N ATOM 201 CA CYS A 14 -10.204 -5.156 0.125 1.00 0.00 C ATOM 202 C CYS A 14 -10.202 -3.681 0.525 1.00 0.00 C ATOM 203 O CYS A 14 -9.179 -3.007 0.423 1.00 0.00 O ATOM 204 CB CYS A 14 -9.006 -5.869 0.762 1.00 0.00 C ATOM 205 SG CYS A 14 -7.584 -6.140 -0.358 1.00 0.00 S ATOM 0 H CYS A 14 -9.598 -4.584 -1.787 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.135 -5.598 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.669 -5.286 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.338 -6.834 1.144 1.00 0.00 H new ATOM 210 N ASN A 15 -11.344 -3.179 0.989 1.00 0.00 N ATOM 211 CA ASN A 15 -11.431 -1.783 1.404 1.00 0.00 C ATOM 212 C ASN A 15 -11.434 -1.659 2.915 1.00 0.00 C ATOM 213 O ASN A 15 -10.438 -1.254 3.513 1.00 0.00 O ATOM 214 CB ASN A 15 -12.666 -1.101 0.827 1.00 0.00 C ATOM 215 CG ASN A 15 -12.337 0.283 0.301 1.00 0.00 C ATOM 216 OD1 ASN A 15 -11.351 0.929 0.922 1.00 0.00 O flip ATOM 217 ND2 ASN A 15 -12.956 0.764 -0.648 1.00 0.00 N flip ATOM 0 H ASN A 15 -12.210 -3.710 1.086 1.00 0.00 H new ATOM 0 HA ASN A 15 -10.547 -1.281 1.012 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -13.077 -1.710 0.022 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -13.435 -1.027 1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -13.704 0.231 -1.092 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.721 1.696 -0.991 1.00 0.00 H new ATOM 224 N LYS A 16 -12.553 -2.020 3.536 1.00 0.00 N ATOM 225 CA LYS A 16 -12.657 -1.955 4.994 1.00 0.00 C ATOM 226 C LYS A 16 -11.439 -2.610 5.636 1.00 0.00 C ATOM 227 O LYS A 16 -11.097 -2.312 6.779 1.00 0.00 O ATOM 228 CB LYS A 16 -13.928 -2.640 5.499 1.00 0.00 C ATOM 229 CG LYS A 16 -13.917 -2.868 7.005 1.00 0.00 C ATOM 230 CD LYS A 16 -15.320 -3.083 7.550 1.00 0.00 C ATOM 231 CE LYS A 16 -15.298 -3.375 9.042 1.00 0.00 C ATOM 232 NZ LYS A 16 -15.011 -2.151 9.842 1.00 0.00 N ATOM 0 H LYS A 16 -13.391 -2.357 3.062 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.702 -0.903 5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.793 -2.031 5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -14.045 -3.598 4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -13.299 -3.735 7.238 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.462 -2.010 7.500 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.925 -2.197 7.360 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -15.794 -3.911 7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.259 -3.790 9.345 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.543 -4.132 9.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -15.004 -2.391 10.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.083 -1.769 9.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.745 -1.437 9.660 1.00 0.00 H new ATOM 246 N MET A 17 -10.799 -3.499 4.872 1.00 0.00 N ATOM 247 CA MET A 17 -9.605 -4.221 5.297 1.00 0.00 C ATOM 248 C MET A 17 -8.900 -3.532 6.461 1.00 0.00 C ATOM 249 O MET A 17 -8.823 -2.305 6.511 1.00 0.00 O ATOM 250 CB MET A 17 -8.648 -4.323 4.111 1.00 0.00 C ATOM 251 CG MET A 17 -7.800 -5.584 4.115 1.00 0.00 C ATOM 252 SD MET A 17 -6.372 -5.457 5.209 1.00 0.00 S ATOM 253 CE MET A 17 -5.440 -6.905 4.720 1.00 0.00 C ATOM 0 H MET A 17 -11.103 -3.738 3.928 1.00 0.00 H new ATOM 0 HA MET A 17 -9.909 -5.210 5.640 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.224 -4.287 3.187 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.990 -3.454 4.111 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.415 -6.430 4.423 1.00 0.00 H new ATOM 0 HG3 MET A 17 -7.459 -5.791 3.101 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.525 -6.965 5.310 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.041 -7.799 4.890 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.186 -6.834 3.662 1.00 0.00 H new ATOM 263 N LEU A 18 -8.375 -4.325 7.387 1.00 0.00 N ATOM 264 CA LEU A 18 -7.671 -3.772 8.535 1.00 0.00 C ATOM 265 C LEU A 18 -6.368 -3.141 8.072 1.00 0.00 C ATOM 266 O LEU A 18 -5.279 -3.648 8.338 1.00 0.00 O ATOM 267 CB LEU A 18 -7.394 -4.854 9.585 1.00 0.00 C ATOM 268 CG LEU A 18 -7.110 -6.252 9.031 1.00 0.00 C ATOM 269 CD1 LEU A 18 -6.036 -6.943 9.856 1.00 0.00 C ATOM 270 CD2 LEU A 18 -8.383 -7.085 9.006 1.00 0.00 C ATOM 0 H LEU A 18 -8.423 -5.344 7.366 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.300 -3.011 8.998 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.542 -4.541 10.188 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.252 -4.915 10.254 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.746 -6.150 8.008 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.847 -7.936 9.448 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.118 -6.356 9.823 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.372 -7.033 10.889 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.162 -8.076 8.609 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.776 -7.179 10.018 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.124 -6.598 8.373 1.00 0.00 H new ATOM 282 N GLY A 19 -6.507 -2.033 7.351 1.00 0.00 N ATOM 283 CA GLY A 19 -5.357 -1.324 6.816 1.00 0.00 C ATOM 284 C GLY A 19 -4.214 -1.185 7.801 1.00 0.00 C ATOM 285 O GLY A 19 -4.350 -0.533 8.837 1.00 0.00 O ATOM 0 H GLY A 19 -7.407 -1.609 7.125 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.999 -1.847 5.929 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.671 -0.331 6.495 1.00 0.00 H new ATOM 289 N ASP A 20 -3.078 -1.794 7.469 1.00 0.00 N ATOM 290 CA ASP A 20 -1.899 -1.732 8.314 1.00 0.00 C ATOM 291 C ASP A 20 -1.188 -0.397 8.131 1.00 0.00 C ATOM 292 O ASP A 20 -1.571 0.409 7.284 1.00 0.00 O ATOM 293 CB ASP A 20 -0.945 -2.881 7.982 1.00 0.00 C ATOM 294 CG ASP A 20 -1.673 -4.155 7.589 1.00 0.00 C ATOM 295 OD1 ASP A 20 -2.715 -4.457 8.205 1.00 0.00 O ATOM 296 OD2 ASP A 20 -1.198 -4.849 6.665 1.00 0.00 O ATOM 0 H ASP A 20 -2.954 -2.338 6.615 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.214 -1.825 9.353 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.288 -2.578 7.167 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.311 -3.082 8.845 1.00 0.00 H new ATOM 301 N LEU A 21 -0.155 -0.168 8.928 1.00 0.00 N ATOM 302 CA LEU A 21 0.598 1.079 8.847 1.00 0.00 C ATOM 303 C LEU A 21 1.821 0.938 7.934 1.00 0.00 C ATOM 304 O LEU A 21 2.952 0.810 8.396 1.00 0.00 O ATOM 305 CB LEU A 21 0.996 1.570 10.251 1.00 0.00 C ATOM 306 CG LEU A 21 2.184 0.866 10.917 1.00 0.00 C ATOM 307 CD1 LEU A 21 2.303 1.296 12.370 1.00 0.00 C ATOM 308 CD2 LEU A 21 2.046 -0.645 10.824 1.00 0.00 C ATOM 0 H LEU A 21 0.181 -0.823 9.634 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.051 1.833 8.401 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.224 2.634 10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.130 1.468 10.905 1.00 0.00 H new ATOM 0 HG LEU A 21 3.091 1.156 10.387 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.150 0.789 12.831 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.455 2.374 12.419 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.389 1.034 12.903 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.902 -1.119 11.304 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.130 -0.958 11.325 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.007 -0.943 9.776 1.00 0.00 H new ATOM 320 N ILE A 22 1.574 0.973 6.627 1.00 0.00 N ATOM 321 CA ILE A 22 2.641 0.864 5.633 1.00 0.00 C ATOM 322 C ILE A 22 3.256 2.231 5.358 1.00 0.00 C ATOM 323 O ILE A 22 2.563 3.244 5.393 1.00 0.00 O ATOM 324 CB ILE A 22 2.119 0.271 4.297 1.00 0.00 C ATOM 325 CG1 ILE A 22 3.092 0.544 3.154 1.00 0.00 C ATOM 326 CG2 ILE A 22 0.749 0.829 3.957 1.00 0.00 C ATOM 327 CD1 ILE A 22 2.753 1.771 2.334 1.00 0.00 C ATOM 0 H ILE A 22 0.640 1.076 6.229 1.00 0.00 H new ATOM 0 HA ILE A 22 3.395 0.193 6.044 1.00 0.00 H new ATOM 0 HB ILE A 22 2.036 -0.808 4.428 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.095 0.660 3.565 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.116 -0.325 2.496 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.404 0.399 3.017 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.046 0.577 4.751 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.812 1.913 3.859 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.492 1.895 1.542 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.764 1.651 1.892 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.759 2.651 2.977 1.00 0.00 H new ATOM 339 N CYS A 23 4.550 2.253 5.059 1.00 0.00 N ATOM 340 CA CYS A 23 5.236 3.505 4.752 1.00 0.00 C ATOM 341 C CYS A 23 5.520 3.583 3.259 1.00 0.00 C ATOM 342 O CYS A 23 6.615 3.249 2.806 1.00 0.00 O ATOM 343 CB CYS A 23 6.539 3.622 5.547 1.00 0.00 C ATOM 344 SG CYS A 23 6.893 5.302 6.155 1.00 0.00 S ATOM 0 H CYS A 23 5.143 1.424 5.022 1.00 0.00 H new ATOM 0 HA CYS A 23 4.590 4.335 5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.495 2.941 6.397 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.366 3.293 4.918 1.00 0.00 H new ATOM 349 N ALA A 24 4.517 4.009 2.497 1.00 0.00 N ATOM 350 CA ALA A 24 4.643 4.108 1.052 1.00 0.00 C ATOM 351 C ALA A 24 5.388 5.368 0.637 1.00 0.00 C ATOM 352 O ALA A 24 5.191 6.440 1.206 1.00 0.00 O ATOM 353 CB ALA A 24 3.267 4.069 0.401 1.00 0.00 C ATOM 0 H ALA A 24 3.607 4.291 2.860 1.00 0.00 H new ATOM 0 HA ALA A 24 5.226 3.253 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.374 4.144 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.772 3.131 0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.668 4.904 0.765 1.00 0.00 H new ATOM 359 N VAL A 25 6.241 5.221 -0.366 1.00 0.00 N ATOM 360 CA VAL A 25 7.025 6.334 -0.880 1.00 0.00 C ATOM 361 C VAL A 25 7.002 6.365 -2.402 1.00 0.00 C ATOM 362 O VAL A 25 7.027 5.316 -3.064 1.00 0.00 O ATOM 363 CB VAL A 25 8.488 6.270 -0.399 1.00 0.00 C ATOM 364 CG1 VAL A 25 9.222 7.556 -0.748 1.00 0.00 C ATOM 365 CG2 VAL A 25 8.548 6.004 1.097 1.00 0.00 C ATOM 0 H VAL A 25 6.408 4.335 -0.843 1.00 0.00 H new ATOM 0 HA VAL A 25 6.567 7.244 -0.493 1.00 0.00 H new ATOM 0 HB VAL A 25 8.983 5.445 -0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.253 7.492 -0.401 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.211 7.699 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.728 8.399 -0.265 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.589 5.962 1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.036 6.805 1.630 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.062 5.053 1.317 1.00 0.00 H new ATOM 375 N ILE A 26 6.952 7.578 -2.947 1.00 0.00 N ATOM 376 CA ILE A 26 6.927 7.778 -4.393 1.00 0.00 C ATOM 377 C ILE A 26 7.926 8.849 -4.817 1.00 0.00 C ATOM 378 O ILE A 26 7.570 10.016 -4.977 1.00 0.00 O ATOM 379 CB ILE A 26 5.531 8.188 -4.914 1.00 0.00 C ATOM 380 CG1 ILE A 26 4.607 8.612 -3.758 1.00 0.00 C ATOM 381 CG2 ILE A 26 4.918 7.066 -5.742 1.00 0.00 C ATOM 382 CD1 ILE A 26 3.889 7.469 -3.070 1.00 0.00 C ATOM 0 H ILE A 26 6.928 8.442 -2.405 1.00 0.00 H new ATOM 0 HA ILE A 26 7.195 6.815 -4.828 1.00 0.00 H new ATOM 0 HB ILE A 26 5.650 9.055 -5.564 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.198 9.150 -3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.864 9.311 -4.142 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.935 7.373 -6.100 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.563 6.848 -6.593 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.817 6.173 -5.126 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.262 7.862 -2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.267 6.942 -3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.621 6.779 -2.651 1.00 0.00 H new ATOM 394 N GLY A 27 9.171 8.440 -4.994 1.00 0.00 N ATOM 395 CA GLY A 27 10.220 9.358 -5.402 1.00 0.00 C ATOM 396 C GLY A 27 10.566 10.358 -4.321 1.00 0.00 C ATOM 397 O GLY A 27 11.714 10.446 -3.884 1.00 0.00 O ATOM 0 H GLY A 27 9.480 7.477 -4.861 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.112 8.791 -5.667 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.903 9.891 -6.298 1.00 0.00 H new ATOM 401 N ASP A 28 9.566 11.109 -3.890 1.00 0.00 N ATOM 402 CA ASP A 28 9.748 12.111 -2.851 1.00 0.00 C ATOM 403 C ASP A 28 8.462 12.306 -2.057 1.00 0.00 C ATOM 404 O ASP A 28 8.263 13.345 -1.427 1.00 0.00 O ATOM 405 CB ASP A 28 10.188 13.441 -3.466 1.00 0.00 C ATOM 406 CG ASP A 28 11.664 13.459 -3.813 1.00 0.00 C ATOM 407 OD1 ASP A 28 12.493 13.331 -2.887 1.00 0.00 O ATOM 408 OD2 ASP A 28 11.991 13.602 -5.009 1.00 0.00 O ATOM 0 H ASP A 28 8.613 11.043 -4.246 1.00 0.00 H new ATOM 0 HA ASP A 28 10.525 11.759 -2.172 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.604 13.632 -4.366 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.972 14.250 -2.768 1.00 0.00 H new ATOM 413 N ALA A 29 7.594 11.299 -2.084 1.00 0.00 N ATOM 414 CA ALA A 29 6.332 11.367 -1.358 1.00 0.00 C ATOM 415 C ALA A 29 6.179 10.165 -0.437 1.00 0.00 C ATOM 416 O ALA A 29 5.497 9.196 -0.772 1.00 0.00 O ATOM 417 CB ALA A 29 5.162 11.452 -2.327 1.00 0.00 C ATOM 0 H ALA A 29 7.741 10.431 -2.598 1.00 0.00 H new ATOM 0 HA ALA A 29 6.336 12.269 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.228 11.502 -1.767 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.264 12.346 -2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.154 10.569 -2.967 1.00 0.00 H new ATOM 423 N LYS A 30 6.825 10.231 0.722 1.00 0.00 N ATOM 424 CA LYS A 30 6.770 9.145 1.689 1.00 0.00 C ATOM 425 C LYS A 30 5.790 9.461 2.815 1.00 0.00 C ATOM 426 O LYS A 30 5.906 10.489 3.483 1.00 0.00 O ATOM 427 CB LYS A 30 8.160 8.879 2.270 1.00 0.00 C ATOM 428 CG LYS A 30 8.854 10.129 2.785 1.00 0.00 C ATOM 429 CD LYS A 30 9.738 10.754 1.717 1.00 0.00 C ATOM 430 CE LYS A 30 11.088 10.061 1.634 1.00 0.00 C ATOM 431 NZ LYS A 30 11.476 9.775 0.226 1.00 0.00 N ATOM 0 H LYS A 30 7.393 11.027 1.013 1.00 0.00 H new ATOM 0 HA LYS A 30 6.422 8.252 1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.072 8.160 3.085 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.783 8.418 1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.107 10.853 3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.457 9.879 3.658 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.238 10.696 0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.884 11.811 1.937 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.848 10.688 2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.054 9.129 2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.906 8.830 0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.632 9.808 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.162 10.487 -0.096 1.00 0.00 H new ATOM 445 N GLU A 31 4.830 8.567 3.022 1.00 0.00 N ATOM 446 CA GLU A 31 3.829 8.740 4.070 1.00 0.00 C ATOM 447 C GLU A 31 3.181 7.402 4.410 1.00 0.00 C ATOM 448 O GLU A 31 3.142 6.499 3.575 1.00 0.00 O ATOM 449 CB GLU A 31 2.762 9.745 3.625 1.00 0.00 C ATOM 450 CG GLU A 31 2.888 11.102 4.297 1.00 0.00 C ATOM 451 CD GLU A 31 1.647 11.955 4.120 1.00 0.00 C ATOM 452 OE1 GLU A 31 0.553 11.503 4.522 1.00 0.00 O ATOM 453 OE2 GLU A 31 1.767 13.074 3.580 1.00 0.00 O ATOM 0 H GLU A 31 4.723 7.712 2.476 1.00 0.00 H new ATOM 0 HA GLU A 31 4.323 9.126 4.962 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.826 9.876 2.545 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.775 9.333 3.838 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.079 10.961 5.361 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.749 11.629 3.886 1.00 0.00 H new ATOM 460 N GLU A 32 2.674 7.271 5.634 1.00 0.00 N ATOM 461 CA GLU A 32 2.038 6.031 6.047 1.00 0.00 C ATOM 462 C GLU A 32 0.714 5.835 5.324 1.00 0.00 C ATOM 463 O GLU A 32 -0.013 6.794 5.062 1.00 0.00 O ATOM 464 CB GLU A 32 1.812 5.970 7.565 1.00 0.00 C ATOM 465 CG GLU A 32 1.887 7.305 8.290 1.00 0.00 C ATOM 466 CD GLU A 32 0.822 8.281 7.829 1.00 0.00 C ATOM 467 OE1 GLU A 32 -0.343 7.860 7.675 1.00 0.00 O ATOM 468 OE2 GLU A 32 1.155 9.467 7.621 1.00 0.00 O ATOM 0 H GLU A 32 2.692 8.001 6.346 1.00 0.00 H new ATOM 0 HA GLU A 32 2.721 5.225 5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.833 5.529 7.752 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.553 5.298 7.999 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.782 7.138 9.362 1.00 0.00 H new ATOM 0 HG3 GLU A 32 2.871 7.746 8.131 1.00 0.00 H new ATOM 475 N HIS A 33 0.410 4.584 5.007 1.00 0.00 N ATOM 476 CA HIS A 33 -0.826 4.246 4.318 1.00 0.00 C ATOM 477 C HIS A 33 -1.566 3.135 5.053 1.00 0.00 C ATOM 478 O HIS A 33 -0.957 2.180 5.536 1.00 0.00 O ATOM 479 CB HIS A 33 -0.533 3.817 2.879 1.00 0.00 C ATOM 480 CG HIS A 33 -1.568 4.271 1.897 1.00 0.00 C ATOM 481 ND1 HIS A 33 -1.409 5.380 1.091 1.00 0.00 N ATOM 482 CD2 HIS A 33 -2.786 3.760 1.593 1.00 0.00 C ATOM 483 CE1 HIS A 33 -2.482 5.532 0.337 1.00 0.00 C ATOM 484 NE2 HIS A 33 -3.332 4.562 0.621 1.00 0.00 N ATOM 0 H HIS A 33 1.006 3.784 5.218 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.460 5.133 4.301 1.00 0.00 H new ATOM 0 HB2 HIS A 33 0.438 4.213 2.581 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.459 2.730 2.840 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.242 2.885 2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -2.638 6.316 -0.389 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.246 4.430 0.188 1.00 0.00 H new ATOM 493 N ARG A 34 -2.879 3.270 5.144 1.00 0.00 N ATOM 494 CA ARG A 34 -3.702 2.278 5.825 1.00 0.00 C ATOM 495 C ARG A 34 -4.168 1.194 4.862 1.00 0.00 C ATOM 496 O ARG A 34 -3.872 0.015 5.050 1.00 0.00 O ATOM 497 CB ARG A 34 -4.914 2.945 6.471 1.00 0.00 C ATOM 498 CG ARG A 34 -4.822 3.041 7.986 1.00 0.00 C ATOM 499 CD ARG A 34 -5.931 2.255 8.669 1.00 0.00 C ATOM 500 NE ARG A 34 -5.577 1.884 10.037 1.00 0.00 N ATOM 501 CZ ARG A 34 -6.424 1.323 10.897 1.00 0.00 C ATOM 502 NH1 ARG A 34 -7.678 1.075 10.540 1.00 0.00 N ATOM 503 NH2 ARG A 34 -6.017 1.012 12.121 1.00 0.00 N ATOM 0 H ARG A 34 -3.400 4.056 4.755 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.090 1.814 6.598 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -5.029 3.947 6.058 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.811 2.386 6.205 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.854 2.665 8.316 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.878 4.087 8.288 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -6.844 2.851 8.680 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.145 1.355 8.093 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.624 2.066 10.352 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.998 1.314 9.602 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.322 0.645 11.204 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.055 1.203 12.403 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.666 0.582 12.780 1.00 0.00 H new ATOM 517 N ASN A 35 -4.910 1.598 3.836 1.00 0.00 N ATOM 518 CA ASN A 35 -5.429 0.652 2.858 1.00 0.00 C ATOM 519 C ASN A 35 -4.363 0.256 1.847 1.00 0.00 C ATOM 520 O ASN A 35 -4.515 0.467 0.643 1.00 0.00 O ATOM 521 CB ASN A 35 -6.651 1.235 2.142 1.00 0.00 C ATOM 522 CG ASN A 35 -7.896 0.389 2.332 1.00 0.00 C ATOM 523 OD1 ASN A 35 -8.668 0.185 1.396 1.00 0.00 O ATOM 524 ND2 ASN A 35 -8.099 -0.111 3.548 1.00 0.00 N ATOM 0 H ASN A 35 -5.164 2.570 3.662 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.731 -0.247 3.395 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -6.840 2.242 2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.436 1.324 1.077 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.920 -0.688 3.732 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.434 0.082 4.297 1.00 0.00 H new ATOM 531 N MET A 36 -3.293 -0.350 2.348 1.00 0.00 N ATOM 532 CA MET A 36 -2.205 -0.817 1.503 1.00 0.00 C ATOM 533 C MET A 36 -2.753 -1.670 0.355 1.00 0.00 C ATOM 534 O MET A 36 -2.117 -1.810 -0.689 1.00 0.00 O ATOM 535 CB MET A 36 -1.217 -1.617 2.358 1.00 0.00 C ATOM 536 CG MET A 36 -0.400 -2.647 1.589 1.00 0.00 C ATOM 537 SD MET A 36 -1.095 -4.308 1.708 1.00 0.00 S ATOM 538 CE MET A 36 -1.099 -4.801 -0.012 1.00 0.00 C ATOM 0 H MET A 36 -3.157 -0.530 3.343 1.00 0.00 H new ATOM 0 HA MET A 36 -1.687 0.036 1.065 1.00 0.00 H new ATOM 0 HB2 MET A 36 -0.534 -0.922 2.846 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.770 -2.127 3.147 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.345 -2.354 0.541 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.621 -2.655 1.971 1.00 0.00 H new ATOM 0 HE1 MET A 36 -0.716 -5.818 -0.100 1.00 0.00 H new ATOM 0 HE2 MET A 36 -2.117 -4.762 -0.399 1.00 0.00 H new ATOM 0 HE3 MET A 36 -0.466 -4.124 -0.586 1.00 0.00 H new ATOM 548 N CYS A 37 -3.945 -2.227 0.561 1.00 0.00 N ATOM 549 CA CYS A 37 -4.596 -3.056 -0.446 1.00 0.00 C ATOM 550 C CYS A 37 -4.929 -2.215 -1.674 1.00 0.00 C ATOM 551 O CYS A 37 -4.390 -2.434 -2.764 1.00 0.00 O ATOM 552 CB CYS A 37 -5.855 -3.695 0.165 1.00 0.00 C ATOM 553 SG CYS A 37 -7.099 -4.282 -1.027 1.00 0.00 S ATOM 0 H CYS A 37 -4.480 -2.117 1.422 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.927 -3.855 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.548 -4.536 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.326 -2.967 0.825 1.00 0.00 H new ATOM 558 N ALA A 38 -5.795 -1.230 -1.485 1.00 0.00 N ATOM 559 CA ALA A 38 -6.171 -0.331 -2.571 1.00 0.00 C ATOM 560 C ALA A 38 -4.935 0.360 -3.141 1.00 0.00 C ATOM 561 O ALA A 38 -4.961 0.873 -4.257 1.00 0.00 O ATOM 562 CB ALA A 38 -7.186 0.695 -2.085 1.00 0.00 C ATOM 0 H ALA A 38 -6.250 -1.032 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.632 -0.918 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.456 1.358 -2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.078 0.182 -1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.752 1.281 -1.275 1.00 0.00 H new ATOM 568 N LEU A 39 -3.851 0.353 -2.369 1.00 0.00 N ATOM 569 CA LEU A 39 -2.598 0.957 -2.796 1.00 0.00 C ATOM 570 C LEU A 39 -1.943 0.100 -3.864 1.00 0.00 C ATOM 571 O LEU A 39 -1.468 0.596 -4.877 1.00 0.00 O ATOM 572 CB LEU A 39 -1.647 1.079 -1.608 1.00 0.00 C ATOM 573 CG LEU A 39 -1.202 2.502 -1.250 1.00 0.00 C ATOM 574 CD1 LEU A 39 0.035 2.457 -0.367 1.00 0.00 C ATOM 575 CD2 LEU A 39 -0.923 3.317 -2.506 1.00 0.00 C ATOM 0 H LEU A 39 -3.819 -0.067 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.811 1.946 -3.201 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.129 0.639 -0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.759 0.483 -1.816 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.011 2.986 -0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.342 3.473 -0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.192 1.913 0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.843 1.953 -0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.609 4.322 -2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.132 2.838 -3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.828 3.375 -3.111 1.00 0.00 H new ATOM 587 N CYS A 40 -1.921 -1.199 -3.612 1.00 0.00 N ATOM 588 CA CYS A 40 -1.321 -2.147 -4.536 1.00 0.00 C ATOM 589 C CYS A 40 -1.974 -2.061 -5.899 1.00 0.00 C ATOM 590 O CYS A 40 -1.329 -2.243 -6.929 1.00 0.00 O ATOM 591 CB CYS A 40 -1.480 -3.563 -4.003 1.00 0.00 C ATOM 592 SG CYS A 40 -0.779 -4.837 -5.095 1.00 0.00 S ATOM 0 H CYS A 40 -2.314 -1.622 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.264 -1.900 -4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.001 -3.630 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.540 -3.769 -3.853 1.00 0.00 H new ATOM 597 N CYS A 41 -3.268 -1.815 -5.890 1.00 0.00 N ATOM 598 CA CYS A 41 -4.029 -1.739 -7.121 1.00 0.00 C ATOM 599 C CYS A 41 -4.070 -0.323 -7.676 1.00 0.00 C ATOM 600 O CYS A 41 -4.068 -0.116 -8.890 1.00 0.00 O ATOM 601 CB CYS A 41 -5.433 -2.258 -6.854 1.00 0.00 C ATOM 602 SG CYS A 41 -6.663 -1.004 -6.386 1.00 0.00 S ATOM 0 H CYS A 41 -3.816 -1.664 -5.043 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.542 -2.354 -7.877 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.787 -2.771 -7.748 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.380 -3.002 -6.059 1.00 0.00 H new ATOM 607 N GLU A 42 -4.137 0.644 -6.777 1.00 0.00 N ATOM 608 CA GLU A 42 -4.215 2.049 -7.171 1.00 0.00 C ATOM 609 C GLU A 42 -2.889 2.793 -6.998 1.00 0.00 C ATOM 610 O GLU A 42 -2.883 4.014 -6.841 1.00 0.00 O ATOM 611 CB GLU A 42 -5.309 2.757 -6.371 1.00 0.00 C ATOM 612 CG GLU A 42 -5.913 3.951 -7.091 1.00 0.00 C ATOM 613 CD GLU A 42 -7.380 3.757 -7.418 1.00 0.00 C ATOM 614 OE1 GLU A 42 -7.790 2.598 -7.643 1.00 0.00 O ATOM 615 OE2 GLU A 42 -8.120 4.762 -7.449 1.00 0.00 O ATOM 0 H GLU A 42 -4.139 0.487 -5.769 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.455 2.063 -8.234 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.100 2.043 -6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.894 3.089 -5.419 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.798 4.840 -6.471 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.360 4.132 -8.013 1.00 0.00 H new ATOM 622 N HIS A 43 -1.770 2.077 -7.040 1.00 0.00 N ATOM 623 CA HIS A 43 -0.467 2.727 -6.897 1.00 0.00 C ATOM 624 C HIS A 43 0.021 3.239 -8.248 1.00 0.00 C ATOM 625 O HIS A 43 -0.411 2.757 -9.296 1.00 0.00 O ATOM 626 CB HIS A 43 0.576 1.782 -6.289 1.00 0.00 C ATOM 627 CG HIS A 43 0.662 0.451 -6.966 1.00 0.00 C ATOM 628 ND1 HIS A 43 0.178 0.216 -8.236 1.00 0.00 N ATOM 629 CD2 HIS A 43 1.202 -0.718 -6.548 1.00 0.00 C ATOM 630 CE1 HIS A 43 0.419 -1.040 -8.571 1.00 0.00 C ATOM 631 NE2 HIS A 43 1.040 -1.626 -7.565 1.00 0.00 N ATOM 0 H HIS A 43 -1.735 1.066 -7.169 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.594 3.568 -6.216 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.554 2.262 -6.330 1.00 0.00 H new ATOM 0 HB3 HIS A 43 0.341 1.628 -5.236 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.292 0.904 -8.825 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.672 -0.902 -5.593 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.153 -1.507 -9.508 1.00 0.00 H new ATOM 640 N PRO A 44 0.926 4.229 -8.245 1.00 0.00 N ATOM 641 CA PRO A 44 1.468 4.809 -9.480 1.00 0.00 C ATOM 642 C PRO A 44 2.123 3.763 -10.378 1.00 0.00 C ATOM 643 O PRO A 44 2.289 3.980 -11.579 1.00 0.00 O ATOM 644 CB PRO A 44 2.510 5.814 -8.979 1.00 0.00 C ATOM 645 CG PRO A 44 2.091 6.131 -7.585 1.00 0.00 C ATOM 646 CD PRO A 44 1.492 4.865 -7.042 1.00 0.00 C ATOM 0 HA PRO A 44 0.686 5.257 -10.093 1.00 0.00 H new ATOM 0 HB2 PRO A 44 3.514 5.389 -9.004 1.00 0.00 H new ATOM 0 HB3 PRO A 44 2.527 6.709 -9.600 1.00 0.00 H new ATOM 0 HG2 PRO A 44 2.942 6.451 -6.984 1.00 0.00 H new ATOM 0 HG3 PRO A 44 1.366 6.945 -7.570 1.00 0.00 H new ATOM 0 HD2 PRO A 44 2.243 4.234 -6.566 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.726 5.069 -6.294 1.00 0.00 H new ATOM 654 N GLY A 45 2.493 2.630 -9.790 1.00 0.00 N ATOM 655 CA GLY A 45 3.126 1.568 -10.549 1.00 0.00 C ATOM 656 C GLY A 45 4.054 0.728 -9.694 1.00 0.00 C ATOM 657 O GLY A 45 5.254 0.649 -9.959 1.00 0.00 O ATOM 0 H GLY A 45 2.365 2.428 -8.798 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.359 0.929 -10.986 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.689 2.001 -11.376 1.00 0.00 H new ATOM 661 N GLY A 46 3.496 0.108 -8.659 1.00 0.00 N ATOM 662 CA GLY A 46 4.290 -0.714 -7.764 1.00 0.00 C ATOM 663 C GLY A 46 5.456 0.046 -7.180 1.00 0.00 C ATOM 664 O GLY A 46 6.568 -0.474 -7.102 1.00 0.00 O ATOM 0 H GLY A 46 2.505 0.161 -8.424 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.658 -1.085 -6.957 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.660 -1.585 -8.305 1.00 0.00 H new ATOM 668 N PHE A 47 5.194 1.283 -6.767 1.00 0.00 N ATOM 669 CA PHE A 47 6.215 2.137 -6.174 1.00 0.00 C ATOM 670 C PHE A 47 6.919 1.423 -5.013 1.00 0.00 C ATOM 671 O PHE A 47 7.438 0.322 -5.187 1.00 0.00 O ATOM 672 CB PHE A 47 5.597 3.468 -5.721 1.00 0.00 C ATOM 673 CG PHE A 47 4.468 3.349 -4.721 1.00 0.00 C ATOM 674 CD1 PHE A 47 3.791 2.151 -4.516 1.00 0.00 C ATOM 675 CD2 PHE A 47 4.076 4.458 -3.994 1.00 0.00 C ATOM 676 CE1 PHE A 47 2.751 2.073 -3.612 1.00 0.00 C ATOM 677 CE2 PHE A 47 3.040 4.384 -3.085 1.00 0.00 C ATOM 678 CZ PHE A 47 2.375 3.191 -2.895 1.00 0.00 C ATOM 0 H PHE A 47 4.274 1.718 -6.834 1.00 0.00 H new ATOM 0 HA PHE A 47 6.970 2.354 -6.930 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.383 4.085 -5.285 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.228 3.996 -6.600 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.083 1.272 -5.071 1.00 0.00 H new ATOM 0 HD2 PHE A 47 4.589 5.397 -4.140 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.232 1.138 -3.466 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.750 5.260 -2.523 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.562 3.132 -2.187 1.00 0.00 H new ATOM 688 N GLU A 48 6.956 2.037 -3.830 1.00 0.00 N ATOM 689 CA GLU A 48 7.619 1.407 -2.696 1.00 0.00 C ATOM 690 C GLU A 48 6.857 1.647 -1.401 1.00 0.00 C ATOM 691 O GLU A 48 6.050 2.569 -1.293 1.00 0.00 O ATOM 692 CB GLU A 48 9.048 1.936 -2.569 1.00 0.00 C ATOM 693 CG GLU A 48 9.152 3.444 -2.708 1.00 0.00 C ATOM 694 CD GLU A 48 10.580 3.917 -2.900 1.00 0.00 C ATOM 695 OE1 GLU A 48 11.509 3.128 -2.627 1.00 0.00 O ATOM 696 OE2 GLU A 48 10.770 5.076 -3.325 1.00 0.00 O ATOM 0 H GLU A 48 6.544 2.950 -3.637 1.00 0.00 H new ATOM 0 HA GLU A 48 7.643 0.332 -2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 48 9.451 1.640 -1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.670 1.465 -3.331 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.549 3.769 -3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.734 3.916 -1.819 1.00 0.00 H new ATOM 703 N TYR A 49 7.137 0.802 -0.421 1.00 0.00 N ATOM 704 CA TYR A 49 6.509 0.887 0.888 1.00 0.00 C ATOM 705 C TYR A 49 7.415 0.323 1.951 1.00 0.00 C ATOM 706 O TYR A 49 8.447 -0.284 1.667 1.00 0.00 O ATOM 707 CB TYR A 49 5.169 0.150 0.924 1.00 0.00 C ATOM 708 CG TYR A 49 5.249 -1.359 0.819 1.00 0.00 C ATOM 709 CD1 TYR A 49 6.431 -2.012 0.490 1.00 0.00 C ATOM 710 CD2 TYR A 49 4.131 -2.134 1.097 1.00 0.00 C ATOM 711 CE1 TYR A 49 6.495 -3.389 0.449 1.00 0.00 C ATOM 712 CE2 TYR A 49 4.186 -3.509 1.048 1.00 0.00 C ATOM 713 CZ TYR A 49 5.371 -4.131 0.730 1.00 0.00 C ATOM 714 OH TYR A 49 5.434 -5.499 0.705 1.00 0.00 O ATOM 0 H TYR A 49 7.806 0.038 -0.511 1.00 0.00 H new ATOM 0 HA TYR A 49 6.327 1.943 1.085 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.659 0.405 1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.549 0.521 0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 49 7.313 -1.432 0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.201 -1.650 1.356 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.422 -3.882 0.198 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.304 -4.096 1.258 1.00 0.00 H new ATOM 0 HH TYR A 49 4.531 -5.866 0.607 1.00 0.00 H new ATOM 724 N SER A 50 7.001 0.521 3.174 1.00 0.00 N ATOM 725 CA SER A 50 7.740 0.027 4.314 1.00 0.00 C ATOM 726 C SER A 50 6.771 -0.502 5.340 1.00 0.00 C ATOM 727 O SER A 50 6.399 0.196 6.284 1.00 0.00 O ATOM 728 CB SER A 50 8.599 1.122 4.921 1.00 0.00 C ATOM 729 OG SER A 50 9.060 2.026 3.932 1.00 0.00 O ATOM 0 H SER A 50 6.147 1.026 3.412 1.00 0.00 H new ATOM 0 HA SER A 50 8.402 -0.774 3.985 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.023 1.664 5.671 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.451 0.676 5.434 1.00 0.00 H new ATOM 0 HG SER A 50 8.293 2.447 3.490 1.00 0.00 H new ATOM 735 N ASN A 51 6.344 -1.732 5.132 1.00 0.00 N ATOM 736 CA ASN A 51 5.387 -2.357 6.023 1.00 0.00 C ATOM 737 C ASN A 51 5.781 -2.158 7.471 1.00 0.00 C ATOM 738 O ASN A 51 6.907 -2.441 7.881 1.00 0.00 O ATOM 739 CB ASN A 51 5.221 -3.837 5.730 1.00 0.00 C ATOM 740 CG ASN A 51 4.734 -4.098 4.320 1.00 0.00 C ATOM 741 OD1 ASN A 51 3.434 -3.934 4.106 1.00 0.00 O flip ATOM 742 ND2 ASN A 51 5.516 -4.442 3.434 1.00 0.00 N flip ATOM 0 H ASN A 51 6.645 -2.318 4.354 1.00 0.00 H new ATOM 0 HA ASN A 51 4.428 -1.870 5.847 1.00 0.00 H new ATOM 0 HB2 ASN A 51 6.174 -4.343 5.881 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.515 -4.268 6.440 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.508 -4.556 3.645 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.173 -4.613 2.489 1.00 0.00 H new ATOM 749 N GLY A 52 4.832 -1.657 8.222 1.00 0.00 N ATOM 750 CA GLY A 52 5.047 -1.390 9.630 1.00 0.00 C ATOM 751 C GLY A 52 5.251 0.089 9.907 1.00 0.00 C ATOM 752 O GLY A 52 5.323 0.889 8.975 1.00 0.00 O ATOM 0 H GLY A 52 3.898 -1.424 7.884 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.192 -1.751 10.201 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.918 -1.946 9.975 1.00 0.00 H new ATOM 756 N PRO A 53 5.355 0.487 11.186 1.00 0.00 N ATOM 757 CA PRO A 53 5.558 1.891 11.563 1.00 0.00 C ATOM 758 C PRO A 53 6.813 2.476 10.928 1.00 0.00 C ATOM 759 O PRO A 53 7.821 1.788 10.769 1.00 0.00 O ATOM 760 CB PRO A 53 5.698 1.846 13.092 1.00 0.00 C ATOM 761 CG PRO A 53 5.983 0.419 13.420 1.00 0.00 C ATOM 762 CD PRO A 53 5.294 -0.393 12.363 1.00 0.00 C ATOM 0 HA PRO A 53 4.739 2.525 11.224 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.504 2.496 13.432 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.785 2.187 13.581 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.056 0.226 13.423 1.00 0.00 H new ATOM 0 HG3 PRO A 53 5.611 0.165 14.412 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.802 -1.341 12.186 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.266 -0.628 12.639 1.00 0.00 H new ATOM 770 N CYS A 54 6.740 3.750 10.561 1.00 0.00 N ATOM 771 CA CYS A 54 7.865 4.433 9.937 1.00 0.00 C ATOM 772 C CYS A 54 7.608 5.936 9.880 1.00 0.00 C ATOM 773 O CYS A 54 8.370 6.728 10.434 1.00 0.00 O ATOM 774 CB CYS A 54 8.107 3.856 8.530 1.00 0.00 C ATOM 775 SG CYS A 54 8.585 5.073 7.255 1.00 0.00 S ATOM 0 H CYS A 54 5.911 4.331 10.685 1.00 0.00 H new ATOM 0 HA CYS A 54 8.762 4.271 10.535 1.00 0.00 H new ATOM 0 HB2 CYS A 54 8.888 3.099 8.596 1.00 0.00 H new ATOM 0 HB3 CYS A 54 7.199 3.350 8.202 1.00 0.00 H new ATOM 780 N GLU A 55 6.526 6.319 9.209 1.00 0.00 N ATOM 781 CA GLU A 55 6.163 7.724 9.083 1.00 0.00 C ATOM 782 C GLU A 55 5.310 8.168 10.269 1.00 0.00 C ATOM 783 O GLU A 55 5.831 8.914 11.124 1.00 0.00 O ATOM 784 CB GLU A 55 5.408 7.956 7.769 1.00 0.00 C ATOM 785 CG GLU A 55 4.847 9.363 7.621 1.00 0.00 C ATOM 786 CD GLU A 55 5.903 10.371 7.210 1.00 0.00 C ATOM 787 OE1 GLU A 55 6.696 10.787 8.080 1.00 0.00 O ATOM 788 OE2 GLU A 55 5.935 10.745 6.019 1.00 0.00 O ATOM 789 OXT GLU A 55 4.129 7.766 10.332 1.00 0.00 O ATOM 0 H GLU A 55 5.886 5.675 8.744 1.00 0.00 H new ATOM 0 HA GLU A 55 7.076 8.319 9.076 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.080 7.753 6.935 1.00 0.00 H new ATOM 0 HB3 GLU A 55 4.589 7.240 7.700 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.049 9.356 6.879 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.401 9.674 8.566 1.00 0.00 H new