USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 471 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 1 ALA N :NH3+ -123:sc= 0.139 (180deg=0) USER MOD Set 1.2: A 52 GLN : amide:sc= 0 X(o=0.14,f=0.14) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.0353 USER MOD Single : A 8 LYS NZ :NH3+ 143:sc= -0.823 (180deg=-2.22!) USER MOD Single : A 10 HIS : no HD1:sc= -0.488 X(o=-0.49,f=-0.33) USER MOD Single : A 11 ASN : amide:sc= -5.45! C(o=-5.5!,f=-15!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -4.14! C(o=-4.1!,f=-4.2!) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0437 (180deg=-0.307) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.838 K(o=-0.84,f=-3.1!) USER MOD Single : A 29 THR OG1 : rot -53:sc= 0.238 USER MOD Single : A 31 ASN :FLIP amide:sc= -1.02 F(o=-1.9,f=-1) USER MOD Single : A 35 SER OG : rot 37:sc= 0.79 USER MOD Single : A 37 TYR OH : rot 72:sc= 1.38 USER MOD Single : A 39 GLN : amide:sc= -11.5! C(o=-11!,f=-21!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -6.46! C(o=-6.5!,f=-7.3!) USER MOD Single : A 56 ASN : amide:sc= -0.0251 X(o=-0.025,f=-0.015) USER MOD Single : A 64 LYS NZ :NH3+ -160:sc= -0.208 (180deg=-0.693) USER MOD Single : A 66 HIS :FLIP no HE2:sc= -3.78! C(o=-4.9!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.216 -0.539 0.535 1.00 0.00 N ATOM 2 CA ALA A 1 2.288 -0.370 -0.911 1.00 0.00 C ATOM 3 C ALA A 1 2.369 -1.718 -1.618 1.00 0.00 C ATOM 4 O ALA A 1 2.339 -2.769 -0.977 1.00 0.00 O ATOM 5 CB ALA A 1 3.483 0.496 -1.282 1.00 0.00 C ATOM 0 H1 ALA A 1 1.358 -0.076 0.896 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.185 -1.553 0.765 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.054 -0.109 0.977 1.00 0.00 H new ATOM 0 HA ALA A 1 1.376 0.128 -1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.525 0.614 -2.365 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.382 1.475 -0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.400 0.020 -0.933 1.00 0.00 H new ATOM 11 N ARG A 2 2.471 -1.681 -2.943 1.00 0.00 N ATOM 12 CA ARG A 2 2.554 -2.900 -3.737 1.00 0.00 C ATOM 13 C ARG A 2 3.615 -2.769 -4.826 1.00 0.00 C ATOM 14 O ARG A 2 3.969 -1.661 -5.231 1.00 0.00 O ATOM 15 CB ARG A 2 1.197 -3.217 -4.368 1.00 0.00 C ATOM 16 CG ARG A 2 0.476 -1.993 -4.908 1.00 0.00 C ATOM 17 CD ARG A 2 0.749 -1.794 -6.390 1.00 0.00 C ATOM 18 NE ARG A 2 -0.031 -0.692 -6.948 1.00 0.00 N ATOM 19 CZ ARG A 2 0.331 0.583 -6.859 1.00 0.00 C ATOM 20 NH1 ARG A 2 1.455 0.915 -6.239 1.00 0.00 N ATOM 21 NH2 ARG A 2 -0.431 1.529 -7.391 1.00 0.00 N ATOM 0 H ARG A 2 2.498 -0.820 -3.489 1.00 0.00 H new ATOM 0 HA ARG A 2 2.838 -3.717 -3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.341 -3.931 -5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.565 -3.702 -3.625 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.597 -2.100 -4.746 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.795 -1.109 -4.356 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.811 -1.599 -6.540 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.515 -2.713 -6.928 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.901 -0.914 -7.432 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.044 0.191 -5.829 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.730 1.895 -6.172 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.296 1.278 -7.869 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.152 2.508 -7.322 1.00 0.00 H new ATOM 35 N ASP A 3 4.119 -3.905 -5.294 1.00 0.00 N ATOM 36 CA ASP A 3 5.139 -3.917 -6.336 1.00 0.00 C ATOM 37 C ASP A 3 4.503 -4.021 -7.719 1.00 0.00 C ATOM 38 O ASP A 3 3.608 -4.836 -7.941 1.00 0.00 O ATOM 39 CB ASP A 3 6.108 -5.080 -6.118 1.00 0.00 C ATOM 40 CG ASP A 3 6.902 -4.939 -4.834 1.00 0.00 C ATOM 41 OD1 ASP A 3 6.381 -4.327 -3.878 1.00 0.00 O ATOM 42 OD2 ASP A 3 8.044 -5.442 -4.785 1.00 0.00 O ATOM 0 H ASP A 3 3.838 -4.830 -4.968 1.00 0.00 H new ATOM 0 HA ASP A 3 5.691 -2.979 -6.280 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.549 -6.015 -6.095 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.795 -5.140 -6.962 1.00 0.00 H new ATOM 47 N ALA A 4 4.971 -3.190 -8.644 1.00 0.00 N ATOM 48 CA ALA A 4 4.449 -3.190 -10.005 1.00 0.00 C ATOM 49 C ALA A 4 5.252 -2.253 -10.901 1.00 0.00 C ATOM 50 O ALA A 4 6.214 -1.626 -10.457 1.00 0.00 O ATOM 51 CB ALA A 4 2.980 -2.794 -10.006 1.00 0.00 C ATOM 0 H ALA A 4 5.711 -2.508 -8.476 1.00 0.00 H new ATOM 0 HA ALA A 4 4.542 -4.200 -10.404 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.603 -2.798 -11.029 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.411 -3.505 -9.407 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.872 -1.795 -9.583 1.00 0.00 H new ATOM 57 N TYR A 5 4.852 -2.163 -12.164 1.00 0.00 N ATOM 58 CA TYR A 5 5.536 -1.305 -13.124 1.00 0.00 C ATOM 59 C TYR A 5 5.013 0.126 -13.046 1.00 0.00 C ATOM 60 O TYR A 5 3.806 0.353 -12.960 1.00 0.00 O ATOM 61 CB TYR A 5 5.359 -1.848 -14.543 1.00 0.00 C ATOM 62 CG TYR A 5 5.645 -3.328 -14.665 1.00 0.00 C ATOM 63 CD1 TYR A 5 6.899 -3.783 -15.053 1.00 0.00 C ATOM 64 CD2 TYR A 5 4.661 -4.271 -14.395 1.00 0.00 C ATOM 65 CE1 TYR A 5 7.165 -5.134 -15.166 1.00 0.00 C ATOM 66 CE2 TYR A 5 4.918 -5.624 -14.505 1.00 0.00 C ATOM 67 CZ TYR A 5 6.172 -6.050 -14.891 1.00 0.00 C ATOM 68 OH TYR A 5 6.432 -7.397 -15.003 1.00 0.00 O ATOM 0 H TYR A 5 4.057 -2.674 -12.547 1.00 0.00 H new ATOM 0 HA TYR A 5 6.597 -1.299 -12.875 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.338 -1.655 -14.872 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.019 -1.302 -15.217 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.679 -3.068 -15.270 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.678 -3.941 -14.094 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.146 -5.471 -15.468 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.142 -6.344 -14.290 1.00 0.00 H new ATOM 0 HH TYR A 5 5.627 -7.906 -14.773 1.00 0.00 H new ATOM 78 N ILE A 6 5.930 1.086 -13.077 1.00 0.00 N ATOM 79 CA ILE A 6 5.562 2.495 -13.012 1.00 0.00 C ATOM 80 C ILE A 6 4.987 2.976 -14.340 1.00 0.00 C ATOM 81 O ILE A 6 5.521 2.672 -15.405 1.00 0.00 O ATOM 82 CB ILE A 6 6.770 3.376 -12.640 1.00 0.00 C ATOM 83 CG1 ILE A 6 6.411 4.857 -12.779 1.00 0.00 C ATOM 84 CG2 ILE A 6 7.966 3.031 -13.515 1.00 0.00 C ATOM 85 CD1 ILE A 6 7.202 5.759 -11.858 1.00 0.00 C ATOM 0 H ILE A 6 6.933 0.914 -13.147 1.00 0.00 H new ATOM 0 HA ILE A 6 4.802 2.586 -12.236 1.00 0.00 H new ATOM 0 HB ILE A 6 7.036 3.182 -11.601 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.578 5.168 -13.810 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.348 4.986 -12.575 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.812 3.662 -13.240 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.232 1.984 -13.371 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.712 3.200 -14.561 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.895 6.794 -12.011 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.016 5.475 -10.822 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.265 5.660 -12.076 1.00 0.00 H new ATOM 97 N ALA A 7 3.894 3.729 -14.267 1.00 0.00 N ATOM 98 CA ALA A 7 3.248 4.255 -15.463 1.00 0.00 C ATOM 99 C ALA A 7 3.888 5.568 -15.900 1.00 0.00 C ATOM 100 O ALA A 7 4.411 6.320 -15.078 1.00 0.00 O ATOM 101 CB ALA A 7 1.759 4.447 -15.217 1.00 0.00 C ATOM 0 H ALA A 7 3.438 3.988 -13.392 1.00 0.00 H new ATOM 0 HA ALA A 7 3.382 3.531 -16.267 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.289 4.840 -16.118 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.306 3.489 -14.960 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.613 5.149 -14.396 1.00 0.00 H new ATOM 107 N LYS A 8 3.844 5.838 -17.201 1.00 0.00 N ATOM 108 CA LYS A 8 4.419 7.060 -17.749 1.00 0.00 C ATOM 109 C LYS A 8 3.449 7.732 -18.716 1.00 0.00 C ATOM 110 O LYS A 8 2.454 7.145 -19.142 1.00 0.00 O ATOM 111 CB LYS A 8 5.738 6.753 -18.463 1.00 0.00 C ATOM 112 CG LYS A 8 5.655 6.880 -19.974 1.00 0.00 C ATOM 113 CD LYS A 8 6.841 6.218 -20.655 1.00 0.00 C ATOM 114 CE LYS A 8 6.600 6.041 -22.146 1.00 0.00 C ATOM 115 NZ LYS A 8 6.787 4.627 -22.574 1.00 0.00 N ATOM 0 H LYS A 8 3.416 5.226 -17.895 1.00 0.00 H new ATOM 0 HA LYS A 8 4.612 7.743 -16.922 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.508 7.429 -18.092 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.052 5.741 -18.208 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.730 6.425 -20.328 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.617 7.934 -20.250 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.735 6.822 -20.499 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.029 5.246 -20.198 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.588 6.364 -22.391 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.283 6.682 -22.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.087 4.390 -23.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.745 4.505 -22.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.660 3.997 -21.756 1.00 0.00 H new ATOM 129 N PRO A 9 3.745 8.990 -19.073 1.00 0.00 N ATOM 130 CA PRO A 9 2.912 9.767 -19.996 1.00 0.00 C ATOM 131 C PRO A 9 2.984 9.241 -21.425 1.00 0.00 C ATOM 132 O PRO A 9 3.980 9.440 -22.122 1.00 0.00 O ATOM 133 CB PRO A 9 3.510 11.174 -19.914 1.00 0.00 C ATOM 134 CG PRO A 9 4.924 10.961 -19.497 1.00 0.00 C ATOM 135 CD PRO A 9 4.915 9.751 -18.605 1.00 0.00 C ATOM 0 HA PRO A 9 1.856 9.721 -19.729 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.453 11.685 -20.875 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.973 11.791 -19.193 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.567 10.803 -20.363 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.310 11.832 -18.969 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.835 9.174 -18.702 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.821 10.027 -17.555 1.00 0.00 H new ATOM 143 N HIS A 10 1.922 8.568 -21.857 1.00 0.00 N ATOM 144 CA HIS A 10 0.758 8.348 -21.006 1.00 0.00 C ATOM 145 C HIS A 10 0.337 6.881 -21.029 1.00 0.00 C ATOM 146 O HIS A 10 0.167 6.292 -22.095 1.00 0.00 O ATOM 147 CB HIS A 10 -0.405 9.232 -21.457 1.00 0.00 C ATOM 148 CG HIS A 10 -0.446 10.563 -20.773 1.00 0.00 C ATOM 149 ND1 HIS A 10 -1.361 10.876 -19.790 1.00 0.00 N ATOM 150 CD2 HIS A 10 0.323 11.665 -20.933 1.00 0.00 C ATOM 151 CE1 HIS A 10 -1.154 12.114 -19.377 1.00 0.00 C ATOM 152 NE2 HIS A 10 -0.137 12.615 -20.054 1.00 0.00 N ATOM 0 H HIS A 10 1.844 8.166 -22.791 1.00 0.00 H new ATOM 0 HA HIS A 10 1.031 8.613 -19.985 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.336 9.388 -22.534 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.342 8.708 -21.271 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.146 11.777 -21.624 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.720 12.629 -18.615 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.245 13.554 -19.942 1.00 0.00 H new ATOM 160 N ASN A 11 0.172 6.299 -19.846 1.00 0.00 N ATOM 161 CA ASN A 11 -0.228 4.901 -19.731 1.00 0.00 C ATOM 162 C ASN A 11 0.783 3.988 -20.419 1.00 0.00 C ATOM 163 O ASN A 11 0.409 3.066 -21.143 1.00 0.00 O ATOM 164 CB ASN A 11 -1.616 4.694 -20.339 1.00 0.00 C ATOM 165 CG ASN A 11 -2.370 3.553 -19.685 1.00 0.00 C ATOM 166 OD1 ASN A 11 -3.003 3.728 -18.644 1.00 0.00 O ATOM 167 ND2 ASN A 11 -2.305 2.375 -20.295 1.00 0.00 N ATOM 0 H ASN A 11 0.309 6.773 -18.953 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.261 4.644 -18.672 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.194 5.613 -20.239 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.516 4.495 -21.406 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.792 1.570 -19.902 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.768 2.276 -21.157 1.00 0.00 H new ATOM 174 N CYS A 12 2.064 4.252 -20.186 1.00 0.00 N ATOM 175 CA CYS A 12 3.130 3.455 -20.782 1.00 0.00 C ATOM 176 C CYS A 12 4.133 3.009 -19.722 1.00 0.00 C ATOM 177 O CYS A 12 4.244 3.621 -18.660 1.00 0.00 O ATOM 178 CB CYS A 12 3.845 4.256 -21.872 1.00 0.00 C ATOM 179 SG CYS A 12 2.792 5.492 -22.699 1.00 0.00 S ATOM 0 H CYS A 12 2.389 5.012 -19.589 1.00 0.00 H new ATOM 0 HA CYS A 12 2.681 2.568 -21.228 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.704 4.763 -21.431 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.232 3.565 -22.621 1.00 0.00 H new ATOM 184 N VAL A 13 4.861 1.937 -20.019 1.00 0.00 N ATOM 185 CA VAL A 13 5.856 1.409 -19.094 1.00 0.00 C ATOM 186 C VAL A 13 7.196 2.116 -19.265 1.00 0.00 C ATOM 187 O VAL A 13 7.494 2.654 -20.331 1.00 0.00 O ATOM 188 CB VAL A 13 6.058 -0.105 -19.291 1.00 0.00 C ATOM 189 CG1 VAL A 13 4.739 -0.780 -19.635 1.00 0.00 C ATOM 190 CG2 VAL A 13 7.097 -0.368 -20.371 1.00 0.00 C ATOM 0 H VAL A 13 4.780 1.417 -20.893 1.00 0.00 H new ATOM 0 HA VAL A 13 5.479 1.590 -18.087 1.00 0.00 H new ATOM 0 HB VAL A 13 6.423 -0.529 -18.356 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.902 -1.849 -19.770 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.027 -0.621 -18.825 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.342 -0.354 -20.556 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.227 -1.443 -20.497 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.763 0.070 -21.312 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.047 0.081 -20.079 1.00 0.00 H new ATOM 200 N TYR A 14 8.001 2.110 -18.208 1.00 0.00 N ATOM 201 CA TYR A 14 9.310 2.752 -18.240 1.00 0.00 C ATOM 202 C TYR A 14 10.401 1.748 -18.599 1.00 0.00 C ATOM 203 O TYR A 14 10.923 1.048 -17.732 1.00 0.00 O ATOM 204 CB TYR A 14 9.618 3.396 -16.888 1.00 0.00 C ATOM 205 CG TYR A 14 9.167 4.835 -16.785 1.00 0.00 C ATOM 206 CD1 TYR A 14 9.866 5.850 -17.427 1.00 0.00 C ATOM 207 CD2 TYR A 14 8.042 5.181 -16.047 1.00 0.00 C ATOM 208 CE1 TYR A 14 9.458 7.167 -17.336 1.00 0.00 C ATOM 209 CE2 TYR A 14 7.626 6.495 -15.951 1.00 0.00 C ATOM 210 CZ TYR A 14 8.338 7.484 -16.597 1.00 0.00 C ATOM 211 OH TYR A 14 7.927 8.794 -16.503 1.00 0.00 O ATOM 0 H TYR A 14 7.770 1.668 -17.318 1.00 0.00 H new ATOM 0 HA TYR A 14 9.288 3.526 -19.007 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.136 2.816 -16.101 1.00 0.00 H new ATOM 0 HB3 TYR A 14 10.692 3.347 -16.708 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.743 5.605 -18.007 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.483 4.409 -15.539 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.013 7.944 -17.841 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.749 6.746 -15.374 1.00 0.00 H new ATOM 0 HH TYR A 14 7.122 8.845 -15.947 1.00 0.00 H new ATOM 221 N GLU A 15 10.739 1.685 -19.883 1.00 0.00 N ATOM 222 CA GLU A 15 11.768 0.766 -20.357 1.00 0.00 C ATOM 223 C GLU A 15 13.130 1.126 -19.771 1.00 0.00 C ATOM 224 O GLU A 15 13.525 2.292 -19.758 1.00 0.00 O ATOM 225 CB GLU A 15 11.836 0.787 -21.885 1.00 0.00 C ATOM 226 CG GLU A 15 11.552 2.152 -22.489 1.00 0.00 C ATOM 227 CD GLU A 15 10.084 2.356 -22.807 1.00 0.00 C ATOM 228 OE1 GLU A 15 9.648 1.925 -23.895 1.00 0.00 O ATOM 229 OE2 GLU A 15 9.371 2.945 -21.968 1.00 0.00 O ATOM 0 H GLU A 15 10.316 2.258 -20.613 1.00 0.00 H new ATOM 0 HA GLU A 15 11.503 -0.238 -20.026 1.00 0.00 H new ATOM 0 HB2 GLU A 15 12.826 0.458 -22.201 1.00 0.00 H new ATOM 0 HB3 GLU A 15 11.120 0.067 -22.282 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.881 2.927 -21.797 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.137 2.270 -23.401 1.00 0.00 H new ATOM 236 N CYS A 16 13.844 0.116 -19.286 1.00 0.00 N ATOM 237 CA CYS A 16 15.162 0.323 -18.697 1.00 0.00 C ATOM 238 C CYS A 16 16.242 0.340 -19.774 1.00 0.00 C ATOM 239 O CYS A 16 16.039 -0.159 -20.881 1.00 0.00 O ATOM 240 CB CYS A 16 15.464 -0.773 -17.673 1.00 0.00 C ATOM 241 SG CYS A 16 16.172 -2.289 -18.394 1.00 0.00 S ATOM 0 H CYS A 16 13.532 -0.855 -19.289 1.00 0.00 H new ATOM 0 HA CYS A 16 15.160 1.290 -18.194 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.157 -0.379 -16.929 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.544 -1.029 -17.148 1.00 0.00 H new ATOM 246 N TYR A 17 17.392 0.917 -19.441 1.00 0.00 N ATOM 247 CA TYR A 17 18.504 1.002 -20.380 1.00 0.00 C ATOM 248 C TYR A 17 19.484 -0.149 -20.169 1.00 0.00 C ATOM 249 O TYR A 17 20.107 -0.629 -21.114 1.00 0.00 O ATOM 250 CB TYR A 17 19.230 2.339 -20.224 1.00 0.00 C ATOM 251 CG TYR A 17 19.941 2.792 -21.479 1.00 0.00 C ATOM 252 CD1 TYR A 17 19.290 3.571 -22.427 1.00 0.00 C ATOM 253 CD2 TYR A 17 21.264 2.440 -21.717 1.00 0.00 C ATOM 254 CE1 TYR A 17 19.935 3.987 -23.576 1.00 0.00 C ATOM 255 CE2 TYR A 17 21.918 2.852 -22.862 1.00 0.00 C ATOM 256 CZ TYR A 17 21.249 3.625 -23.789 1.00 0.00 C ATOM 257 OH TYR A 17 21.897 4.037 -24.931 1.00 0.00 O ATOM 0 H TYR A 17 17.578 1.332 -18.528 1.00 0.00 H new ATOM 0 HA TYR A 17 18.100 0.931 -21.390 1.00 0.00 H new ATOM 0 HB2 TYR A 17 18.509 3.102 -19.929 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.956 2.257 -19.415 1.00 0.00 H new ATOM 0 HD1 TYR A 17 18.261 3.857 -22.263 1.00 0.00 H new ATOM 0 HD2 TYR A 17 21.790 1.834 -20.994 1.00 0.00 H new ATOM 0 HE1 TYR A 17 19.414 4.592 -24.303 1.00 0.00 H new ATOM 0 HE2 TYR A 17 22.947 2.571 -23.031 1.00 0.00 H new ATOM 0 HH TYR A 17 22.816 3.697 -24.926 1.00 0.00 H new ATOM 267 N ASN A 18 19.612 -0.586 -18.920 1.00 0.00 N ATOM 268 CA ASN A 18 20.515 -1.681 -18.583 1.00 0.00 C ATOM 269 C ASN A 18 20.057 -2.392 -17.313 1.00 0.00 C ATOM 270 O ASN A 18 19.497 -1.785 -16.400 1.00 0.00 O ATOM 271 CB ASN A 18 21.941 -1.156 -18.402 1.00 0.00 C ATOM 272 CG ASN A 18 22.988 -2.171 -18.817 1.00 0.00 C ATOM 273 OD1 ASN A 18 23.740 -2.680 -17.985 1.00 0.00 O ATOM 274 ND2 ASN A 18 23.041 -2.472 -20.109 1.00 0.00 N ATOM 0 H ASN A 18 19.103 -0.199 -18.125 1.00 0.00 H new ATOM 0 HA ASN A 18 20.501 -2.397 -19.404 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.068 -0.247 -18.989 1.00 0.00 H new ATOM 0 HB3 ASN A 18 22.096 -0.885 -17.358 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.724 -3.149 -20.447 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.398 -2.026 -20.763 1.00 0.00 H new ATOM 281 N PRO A 19 20.301 -3.709 -17.252 1.00 0.00 N ATOM 282 CA PRO A 19 19.924 -4.532 -16.099 1.00 0.00 C ATOM 283 C PRO A 19 20.763 -4.220 -14.865 1.00 0.00 C ATOM 284 O PRO A 19 20.289 -4.331 -13.734 1.00 0.00 O ATOM 285 CB PRO A 19 20.190 -5.960 -16.580 1.00 0.00 C ATOM 286 CG PRO A 19 21.232 -5.817 -17.634 1.00 0.00 C ATOM 287 CD PRO A 19 20.965 -4.498 -18.304 1.00 0.00 C ATOM 0 HA PRO A 19 18.893 -4.356 -15.793 1.00 0.00 H new ATOM 0 HB2 PRO A 19 20.537 -6.594 -15.764 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.285 -6.419 -16.978 1.00 0.00 H new ATOM 0 HG2 PRO A 19 22.232 -5.839 -17.200 1.00 0.00 H new ATOM 0 HG3 PRO A 19 21.177 -6.637 -18.350 1.00 0.00 H new ATOM 0 HD2 PRO A 19 21.887 -4.024 -18.640 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.328 -4.614 -19.181 1.00 0.00 H new ATOM 295 N LYS A 20 22.013 -3.828 -15.089 1.00 0.00 N ATOM 296 CA LYS A 20 22.919 -3.498 -13.995 1.00 0.00 C ATOM 297 C LYS A 20 22.904 -1.999 -13.710 1.00 0.00 C ATOM 298 O LYS A 20 23.865 -1.450 -13.174 1.00 0.00 O ATOM 299 CB LYS A 20 24.343 -3.949 -14.331 1.00 0.00 C ATOM 300 CG LYS A 20 24.660 -5.359 -13.864 1.00 0.00 C ATOM 301 CD LYS A 20 24.835 -5.420 -12.356 1.00 0.00 C ATOM 302 CE LYS A 20 26.207 -4.919 -11.933 1.00 0.00 C ATOM 303 NZ LYS A 20 27.292 -5.842 -12.366 1.00 0.00 N ATOM 0 H LYS A 20 22.422 -3.731 -16.019 1.00 0.00 H new ATOM 0 HA LYS A 20 22.578 -4.024 -13.103 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.489 -3.891 -15.410 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.051 -3.257 -13.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.858 -6.032 -14.166 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.570 -5.709 -14.351 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.063 -4.820 -11.875 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.700 -6.446 -12.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.380 -3.930 -12.359 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.235 -4.809 -10.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.149 -5.658 -11.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.989 -6.826 -12.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.497 -5.688 -13.374 1.00 0.00 H new ATOM 317 N GLY A 21 21.804 -1.344 -14.069 1.00 0.00 N ATOM 318 CA GLY A 21 21.684 0.084 -13.842 1.00 0.00 C ATOM 319 C GLY A 21 20.594 0.423 -12.846 1.00 0.00 C ATOM 320 O GLY A 21 19.478 -0.090 -12.937 1.00 0.00 O ATOM 0 H GLY A 21 20.994 -1.777 -14.513 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.636 0.472 -13.480 1.00 0.00 H new ATOM 0 HA3 GLY A 21 21.475 0.583 -14.788 1.00 0.00 H new ATOM 324 N SER A 22 20.916 1.288 -11.889 1.00 0.00 N ATOM 325 CA SER A 22 19.956 1.690 -10.867 1.00 0.00 C ATOM 326 C SER A 22 19.062 2.817 -11.376 1.00 0.00 C ATOM 327 O SER A 22 18.518 3.595 -10.592 1.00 0.00 O ATOM 328 CB SER A 22 20.687 2.137 -9.600 1.00 0.00 C ATOM 329 OG SER A 22 21.451 1.077 -9.051 1.00 0.00 O ATOM 0 H SER A 22 21.834 1.724 -11.800 1.00 0.00 H new ATOM 0 HA SER A 22 19.329 0.830 -10.632 1.00 0.00 H new ATOM 0 HB2 SER A 22 21.340 2.979 -9.831 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.964 2.488 -8.864 1.00 0.00 H new ATOM 0 HG SER A 22 21.910 1.389 -8.243 1.00 0.00 H new ATOM 335 N TYR A 23 18.913 2.896 -12.694 1.00 0.00 N ATOM 336 CA TYR A 23 18.087 3.928 -13.309 1.00 0.00 C ATOM 337 C TYR A 23 16.622 3.760 -12.915 1.00 0.00 C ATOM 338 O TYR A 23 15.926 4.736 -12.634 1.00 0.00 O ATOM 339 CB TYR A 23 18.225 3.882 -14.831 1.00 0.00 C ATOM 340 CG TYR A 23 17.213 4.739 -15.558 1.00 0.00 C ATOM 341 CD1 TYR A 23 16.701 5.890 -14.972 1.00 0.00 C ATOM 342 CD2 TYR A 23 16.768 4.397 -16.829 1.00 0.00 C ATOM 343 CE1 TYR A 23 15.776 6.676 -15.632 1.00 0.00 C ATOM 344 CE2 TYR A 23 15.844 5.177 -17.496 1.00 0.00 C ATOM 345 CZ TYR A 23 15.351 6.316 -16.894 1.00 0.00 C ATOM 346 OH TYR A 23 14.430 7.095 -17.555 1.00 0.00 O ATOM 0 H TYR A 23 19.353 2.258 -13.357 1.00 0.00 H new ATOM 0 HA TYR A 23 18.433 4.897 -12.949 1.00 0.00 H new ATOM 0 HB2 TYR A 23 19.228 4.207 -15.106 1.00 0.00 H new ATOM 0 HB3 TYR A 23 18.121 2.850 -15.166 1.00 0.00 H new ATOM 0 HD1 TYR A 23 17.032 6.175 -13.984 1.00 0.00 H new ATOM 0 HD2 TYR A 23 17.151 3.506 -17.304 1.00 0.00 H new ATOM 0 HE1 TYR A 23 15.388 7.568 -15.162 1.00 0.00 H new ATOM 0 HE2 TYR A 23 15.509 4.897 -18.484 1.00 0.00 H new ATOM 0 HH TYR A 23 14.239 6.702 -18.432 1.00 0.00 H new ATOM 356 N CYS A 24 16.161 2.514 -12.895 1.00 0.00 N ATOM 357 CA CYS A 24 14.780 2.215 -12.536 1.00 0.00 C ATOM 358 C CYS A 24 14.534 2.481 -11.054 1.00 0.00 C ATOM 359 O CYS A 24 13.511 3.051 -10.677 1.00 0.00 O ATOM 360 CB CYS A 24 14.450 0.757 -12.865 1.00 0.00 C ATOM 361 SG CYS A 24 12.750 0.264 -12.433 1.00 0.00 S ATOM 0 H CYS A 24 16.724 1.695 -13.123 1.00 0.00 H new ATOM 0 HA CYS A 24 14.130 2.868 -13.118 1.00 0.00 H new ATOM 0 HB2 CYS A 24 14.605 0.592 -13.931 1.00 0.00 H new ATOM 0 HB3 CYS A 24 15.150 0.109 -12.337 1.00 0.00 H new ATOM 366 N ASN A 25 15.480 2.064 -10.218 1.00 0.00 N ATOM 367 CA ASN A 25 15.366 2.257 -8.777 1.00 0.00 C ATOM 368 C ASN A 25 15.143 3.729 -8.442 1.00 0.00 C ATOM 369 O ASN A 25 14.163 4.085 -7.786 1.00 0.00 O ATOM 370 CB ASN A 25 16.624 1.747 -8.072 1.00 0.00 C ATOM 371 CG ASN A 25 16.336 1.238 -6.673 1.00 0.00 C ATOM 372 OD1 ASN A 25 16.115 0.045 -6.467 1.00 0.00 O ATOM 373 ND2 ASN A 25 16.338 2.145 -5.702 1.00 0.00 N ATOM 0 H ASN A 25 16.334 1.590 -10.514 1.00 0.00 H new ATOM 0 HA ASN A 25 14.505 1.688 -8.426 1.00 0.00 H new ATOM 0 HB2 ASN A 25 17.069 0.946 -8.663 1.00 0.00 H new ATOM 0 HB3 ASN A 25 17.359 2.550 -8.019 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.151 1.863 -4.740 1.00 0.00 H new ATOM 0 HD22 ASN A 25 16.526 3.124 -5.919 1.00 0.00 H new ATOM 380 N ASP A 26 16.057 4.579 -8.896 1.00 0.00 N ATOM 381 CA ASP A 26 15.960 6.012 -8.646 1.00 0.00 C ATOM 382 C ASP A 26 14.630 6.563 -9.149 1.00 0.00 C ATOM 383 O ASP A 26 13.902 7.229 -8.411 1.00 0.00 O ATOM 384 CB ASP A 26 17.119 6.748 -9.320 1.00 0.00 C ATOM 385 CG ASP A 26 18.353 6.813 -8.442 1.00 0.00 C ATOM 386 OD1 ASP A 26 18.461 5.992 -7.508 1.00 0.00 O ATOM 387 OD2 ASP A 26 19.212 7.685 -8.690 1.00 0.00 O ATOM 0 H ASP A 26 16.874 4.300 -9.439 1.00 0.00 H new ATOM 0 HA ASP A 26 16.015 6.172 -7.569 1.00 0.00 H new ATOM 0 HB2 ASP A 26 17.368 6.247 -10.256 1.00 0.00 H new ATOM 0 HB3 ASP A 26 16.804 7.760 -9.574 1.00 0.00 H new ATOM 392 N LEU A 27 14.317 6.282 -10.409 1.00 0.00 N ATOM 393 CA LEU A 27 13.074 6.750 -11.012 1.00 0.00 C ATOM 394 C LEU A 27 11.866 6.246 -10.228 1.00 0.00 C ATOM 395 O LEU A 27 10.872 6.957 -10.075 1.00 0.00 O ATOM 396 CB LEU A 27 12.983 6.285 -12.466 1.00 0.00 C ATOM 397 CG LEU A 27 11.575 6.016 -12.998 1.00 0.00 C ATOM 398 CD1 LEU A 27 10.717 7.267 -12.894 1.00 0.00 C ATOM 399 CD2 LEU A 27 11.633 5.524 -14.437 1.00 0.00 C ATOM 0 H LEU A 27 14.907 5.732 -11.033 1.00 0.00 H new ATOM 0 HA LEU A 27 13.073 7.840 -10.985 1.00 0.00 H new ATOM 0 HB2 LEU A 27 13.450 7.040 -13.098 1.00 0.00 H new ATOM 0 HB3 LEU A 27 13.570 5.373 -12.572 1.00 0.00 H new ATOM 0 HG LEU A 27 11.119 5.237 -12.387 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.719 7.056 -13.277 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.648 7.575 -11.851 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.169 8.068 -13.479 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.622 5.338 -14.799 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.108 6.281 -15.061 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.211 4.601 -14.483 1.00 0.00 H new ATOM 411 N CYS A 28 11.959 5.017 -9.732 1.00 0.00 N ATOM 412 CA CYS A 28 10.876 4.418 -8.962 1.00 0.00 C ATOM 413 C CYS A 28 10.633 5.194 -7.671 1.00 0.00 C ATOM 414 O CYS A 28 9.503 5.577 -7.366 1.00 0.00 O ATOM 415 CB CYS A 28 11.197 2.958 -8.640 1.00 0.00 C ATOM 416 SG CYS A 28 10.785 1.793 -9.979 1.00 0.00 S ATOM 0 H CYS A 28 12.775 4.416 -9.850 1.00 0.00 H new ATOM 0 HA CYS A 28 9.969 4.458 -9.566 1.00 0.00 H new ATOM 0 HB2 CYS A 28 12.260 2.872 -8.413 1.00 0.00 H new ATOM 0 HB3 CYS A 28 10.654 2.668 -7.740 1.00 0.00 H new ATOM 421 N THR A 29 11.702 5.422 -6.914 1.00 0.00 N ATOM 422 CA THR A 29 11.606 6.151 -5.655 1.00 0.00 C ATOM 423 C THR A 29 11.145 7.585 -5.884 1.00 0.00 C ATOM 424 O THR A 29 10.580 8.215 -4.990 1.00 0.00 O ATOM 425 CB THR A 29 12.956 6.170 -4.913 1.00 0.00 C ATOM 426 OG1 THR A 29 13.713 7.320 -5.303 1.00 0.00 O ATOM 427 CG2 THR A 29 13.753 4.908 -5.207 1.00 0.00 C ATOM 0 H THR A 29 12.644 5.112 -7.151 1.00 0.00 H new ATOM 0 HA THR A 29 10.870 5.629 -5.043 1.00 0.00 H new ATOM 0 HB THR A 29 12.756 6.213 -3.842 1.00 0.00 H new ATOM 0 HG1 THR A 29 13.789 7.346 -6.280 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.702 4.944 -4.672 1.00 0.00 H new ATOM 0 HG22 THR A 29 13.186 4.036 -4.882 1.00 0.00 H new ATOM 0 HG23 THR A 29 13.943 4.839 -6.278 1.00 0.00 H new ATOM 435 N GLU A 30 11.388 8.096 -7.087 1.00 0.00 N ATOM 436 CA GLU A 30 10.996 9.457 -7.432 1.00 0.00 C ATOM 437 C GLU A 30 9.487 9.640 -7.297 1.00 0.00 C ATOM 438 O GLU A 30 9.000 10.757 -7.125 1.00 0.00 O ATOM 439 CB GLU A 30 11.436 9.792 -8.859 1.00 0.00 C ATOM 440 CG GLU A 30 11.440 11.281 -9.161 1.00 0.00 C ATOM 441 CD GLU A 30 12.237 12.080 -8.148 1.00 0.00 C ATOM 442 OE1 GLU A 30 11.658 12.998 -7.530 1.00 0.00 O ATOM 443 OE2 GLU A 30 13.438 11.789 -7.974 1.00 0.00 O ATOM 0 H GLU A 30 11.854 7.588 -7.839 1.00 0.00 H new ATOM 0 HA GLU A 30 11.490 10.137 -6.738 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.437 9.394 -9.025 1.00 0.00 H new ATOM 0 HB3 GLU A 30 10.772 9.289 -9.562 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.855 11.445 -10.155 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.413 11.647 -9.180 1.00 0.00 H new ATOM 450 N ASN A 31 8.754 8.535 -7.378 1.00 0.00 N ATOM 451 CA ASN A 31 7.300 8.573 -7.266 1.00 0.00 C ATOM 452 C ASN A 31 6.847 8.079 -5.895 1.00 0.00 C ATOM 453 O ASN A 31 5.706 7.650 -5.724 1.00 0.00 O ATOM 454 CB ASN A 31 6.661 7.721 -8.364 1.00 0.00 C ATOM 455 CG ASN A 31 6.989 8.229 -9.755 1.00 0.00 C ATOM 456 OD1 ASN A 31 8.267 8.193 -10.112 1.00 0.00 O flip ATOM 457 ND2 ASN A 31 6.102 8.650 -10.499 1.00 0.00 N flip ATOM 0 H ASN A 31 9.142 7.603 -7.521 1.00 0.00 H new ATOM 0 HA ASN A 31 6.978 9.608 -7.384 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.004 6.691 -8.266 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.579 7.711 -8.229 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.132 8.659 -10.182 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.337 8.990 -11.432 1.00 0.00 H new ATOM 464 N GLY A 32 7.749 8.145 -4.921 1.00 0.00 N ATOM 465 CA GLY A 32 7.423 7.702 -3.578 1.00 0.00 C ATOM 466 C GLY A 32 7.566 6.202 -3.411 1.00 0.00 C ATOM 467 O GLY A 32 7.003 5.617 -2.486 1.00 0.00 O ATOM 0 H GLY A 32 8.699 8.497 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.073 8.207 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.400 7.995 -3.340 1.00 0.00 H new ATOM 471 N ALA A 33 8.321 5.578 -4.309 1.00 0.00 N ATOM 472 CA ALA A 33 8.536 4.137 -4.257 1.00 0.00 C ATOM 473 C ALA A 33 9.684 3.788 -3.315 1.00 0.00 C ATOM 474 O ALA A 33 10.625 4.564 -3.155 1.00 0.00 O ATOM 475 CB ALA A 33 8.812 3.594 -5.651 1.00 0.00 C ATOM 0 H ALA A 33 8.794 6.048 -5.081 1.00 0.00 H new ATOM 0 HA ALA A 33 7.629 3.672 -3.871 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.971 2.517 -5.597 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.960 3.803 -6.298 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.703 4.072 -6.058 1.00 0.00 H new ATOM 481 N GLU A 34 9.597 2.615 -2.694 1.00 0.00 N ATOM 482 CA GLU A 34 10.629 2.165 -1.767 1.00 0.00 C ATOM 483 C GLU A 34 11.876 1.712 -2.519 1.00 0.00 C ATOM 484 O GLU A 34 12.999 1.894 -2.048 1.00 0.00 O ATOM 485 CB GLU A 34 10.100 1.022 -0.897 1.00 0.00 C ATOM 486 CG GLU A 34 10.664 1.020 0.514 1.00 0.00 C ATOM 487 CD GLU A 34 10.492 2.355 1.212 1.00 0.00 C ATOM 488 OE1 GLU A 34 11.485 2.861 1.776 1.00 0.00 O ATOM 489 OE2 GLU A 34 9.366 2.894 1.195 1.00 0.00 O ATOM 0 H GLU A 34 8.824 1.961 -2.816 1.00 0.00 H new ATOM 0 HA GLU A 34 10.898 3.005 -1.127 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.013 1.089 -0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.338 0.072 -1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.171 0.243 1.098 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.724 0.767 0.478 1.00 0.00 H new ATOM 496 N SER A 35 11.671 1.119 -3.691 1.00 0.00 N ATOM 497 CA SER A 35 12.778 0.635 -4.508 1.00 0.00 C ATOM 498 C SER A 35 12.334 0.418 -5.951 1.00 0.00 C ATOM 499 O SER A 35 11.168 0.612 -6.290 1.00 0.00 O ATOM 500 CB SER A 35 13.333 -0.668 -3.930 1.00 0.00 C ATOM 501 OG SER A 35 14.340 -0.412 -2.967 1.00 0.00 O ATOM 0 H SER A 35 10.748 0.962 -4.096 1.00 0.00 H new ATOM 0 HA SER A 35 13.563 1.391 -4.499 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.525 -1.239 -3.473 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.742 -1.281 -4.734 1.00 0.00 H new ATOM 0 HG SER A 35 14.106 0.389 -2.454 1.00 0.00 H new ATOM 507 N GLY A 36 13.275 0.012 -6.798 1.00 0.00 N ATOM 508 CA GLY A 36 12.963 -0.225 -8.195 1.00 0.00 C ATOM 509 C GLY A 36 14.089 -0.927 -8.930 1.00 0.00 C ATOM 510 O GLY A 36 15.236 -0.908 -8.485 1.00 0.00 O ATOM 0 H GLY A 36 14.248 -0.157 -6.541 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.057 -0.827 -8.265 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.752 0.726 -8.683 1.00 0.00 H new ATOM 514 N TYR A 37 13.760 -1.548 -10.057 1.00 0.00 N ATOM 515 CA TYR A 37 14.752 -2.263 -10.852 1.00 0.00 C ATOM 516 C TYR A 37 14.227 -2.537 -12.258 1.00 0.00 C ATOM 517 O TYR A 37 13.020 -2.505 -12.501 1.00 0.00 O ATOM 518 CB TYR A 37 15.130 -3.579 -10.171 1.00 0.00 C ATOM 519 CG TYR A 37 13.979 -4.551 -10.050 1.00 0.00 C ATOM 520 CD1 TYR A 37 13.483 -4.918 -8.805 1.00 0.00 C ATOM 521 CD2 TYR A 37 13.388 -5.103 -11.179 1.00 0.00 C ATOM 522 CE1 TYR A 37 12.431 -5.807 -8.688 1.00 0.00 C ATOM 523 CE2 TYR A 37 12.335 -5.991 -11.073 1.00 0.00 C ATOM 524 CZ TYR A 37 11.860 -6.340 -9.825 1.00 0.00 C ATOM 525 OH TYR A 37 10.813 -7.226 -9.715 1.00 0.00 O ATOM 0 H TYR A 37 12.815 -1.571 -10.441 1.00 0.00 H new ATOM 0 HA TYR A 37 15.639 -1.635 -10.931 1.00 0.00 H new ATOM 0 HB2 TYR A 37 15.935 -4.051 -10.734 1.00 0.00 H new ATOM 0 HB3 TYR A 37 15.519 -3.364 -9.176 1.00 0.00 H new ATOM 0 HD1 TYR A 37 13.927 -4.501 -7.913 1.00 0.00 H new ATOM 0 HD2 TYR A 37 13.758 -4.833 -12.157 1.00 0.00 H new ATOM 0 HE1 TYR A 37 12.058 -6.083 -7.712 1.00 0.00 H new ATOM 0 HE2 TYR A 37 11.886 -6.410 -11.962 1.00 0.00 H new ATOM 0 HH TYR A 37 10.006 -6.746 -9.433 1.00 0.00 H new ATOM 535 N CYS A 38 15.142 -2.809 -13.182 1.00 0.00 N ATOM 536 CA CYS A 38 14.775 -3.090 -14.565 1.00 0.00 C ATOM 537 C CYS A 38 14.172 -4.485 -14.694 1.00 0.00 C ATOM 538 O CYS A 38 14.858 -5.488 -14.502 1.00 0.00 O ATOM 539 CB CYS A 38 15.998 -2.964 -15.475 1.00 0.00 C ATOM 540 SG CYS A 38 15.806 -3.776 -17.094 1.00 0.00 S ATOM 0 H CYS A 38 16.145 -2.841 -12.998 1.00 0.00 H new ATOM 0 HA CYS A 38 14.026 -2.360 -14.872 1.00 0.00 H new ATOM 0 HB2 CYS A 38 16.212 -1.907 -15.634 1.00 0.00 H new ATOM 0 HB3 CYS A 38 16.862 -3.392 -14.966 1.00 0.00 H new ATOM 545 N GLN A 39 12.885 -4.540 -15.021 1.00 0.00 N ATOM 546 CA GLN A 39 12.189 -5.812 -15.176 1.00 0.00 C ATOM 547 C GLN A 39 12.275 -6.307 -16.616 1.00 0.00 C ATOM 548 O GLN A 39 11.867 -5.612 -17.547 1.00 0.00 O ATOM 549 CB GLN A 39 10.725 -5.671 -14.759 1.00 0.00 C ATOM 550 CG GLN A 39 10.130 -6.946 -14.184 1.00 0.00 C ATOM 551 CD GLN A 39 10.733 -8.197 -14.793 1.00 0.00 C ATOM 552 OE1 GLN A 39 10.200 -8.752 -15.755 1.00 0.00 O ATOM 553 NE2 GLN A 39 11.850 -8.649 -14.235 1.00 0.00 N ATOM 0 H GLN A 39 12.303 -3.718 -15.184 1.00 0.00 H new ATOM 0 HA GLN A 39 12.674 -6.544 -14.530 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.642 -4.875 -14.019 1.00 0.00 H new ATOM 0 HB3 GLN A 39 10.138 -5.364 -15.624 1.00 0.00 H new ATOM 0 HG2 GLN A 39 10.285 -6.961 -13.105 1.00 0.00 H new ATOM 0 HG3 GLN A 39 9.053 -6.948 -14.351 1.00 0.00 H new ATOM 0 HE21 GLN A 39 12.258 -8.158 -13.439 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.301 -9.487 -14.602 1.00 0.00 H new ATOM 562 N ILE A 40 12.807 -7.512 -16.792 1.00 0.00 N ATOM 563 CA ILE A 40 12.945 -8.100 -18.118 1.00 0.00 C ATOM 564 C ILE A 40 11.738 -8.966 -18.464 1.00 0.00 C ATOM 565 O ILE A 40 11.130 -8.809 -19.523 1.00 0.00 O ATOM 566 CB ILE A 40 14.223 -8.952 -18.227 1.00 0.00 C ATOM 567 CG1 ILE A 40 15.456 -8.051 -18.320 1.00 0.00 C ATOM 568 CG2 ILE A 40 14.143 -9.876 -19.432 1.00 0.00 C ATOM 569 CD1 ILE A 40 15.820 -7.671 -19.738 1.00 0.00 C ATOM 0 H ILE A 40 13.150 -8.100 -16.032 1.00 0.00 H new ATOM 0 HA ILE A 40 13.010 -7.272 -18.824 1.00 0.00 H new ATOM 0 HB ILE A 40 14.311 -9.565 -17.330 1.00 0.00 H new ATOM 0 HG12 ILE A 40 15.277 -7.143 -17.744 1.00 0.00 H new ATOM 0 HG13 ILE A 40 16.303 -8.559 -17.860 1.00 0.00 H new ATOM 0 HG21 ILE A 40 15.054 -10.471 -19.495 1.00 0.00 H new ATOM 0 HG22 ILE A 40 13.283 -10.538 -19.327 1.00 0.00 H new ATOM 0 HG23 ILE A 40 14.034 -9.282 -20.339 1.00 0.00 H new ATOM 0 HD11 ILE A 40 16.703 -7.032 -19.728 1.00 0.00 H new ATOM 0 HD12 ILE A 40 16.031 -8.572 -20.314 1.00 0.00 H new ATOM 0 HD13 ILE A 40 14.989 -7.134 -20.196 1.00 0.00 H new ATOM 581 N LEU A 41 11.397 -9.881 -17.563 1.00 0.00 N ATOM 582 CA LEU A 41 10.261 -10.772 -17.770 1.00 0.00 C ATOM 583 C LEU A 41 8.943 -10.035 -17.556 1.00 0.00 C ATOM 584 O LEU A 41 8.132 -10.423 -16.717 1.00 0.00 O ATOM 585 CB LEU A 41 10.348 -11.970 -16.823 1.00 0.00 C ATOM 586 CG LEU A 41 11.142 -11.751 -15.535 1.00 0.00 C ATOM 587 CD1 LEU A 41 10.666 -12.701 -14.446 1.00 0.00 C ATOM 588 CD2 LEU A 41 12.631 -11.931 -15.789 1.00 0.00 C ATOM 0 H LEU A 41 11.891 -10.025 -16.682 1.00 0.00 H new ATOM 0 HA LEU A 41 10.293 -11.127 -18.800 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.335 -12.270 -16.555 1.00 0.00 H new ATOM 0 HB3 LEU A 41 10.795 -12.804 -17.364 1.00 0.00 H new ATOM 0 HG LEU A 41 10.973 -10.729 -15.196 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.243 -12.530 -13.537 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.610 -12.523 -14.244 1.00 0.00 H new ATOM 0 HD13 LEU A 41 10.804 -13.731 -14.776 1.00 0.00 H new ATOM 0 HD21 LEU A 41 13.180 -11.771 -14.861 1.00 0.00 H new ATOM 0 HD22 LEU A 41 12.819 -12.941 -16.152 1.00 0.00 H new ATOM 0 HD23 LEU A 41 12.963 -11.209 -16.536 1.00 0.00 H new ATOM 600 N GLY A 42 8.736 -8.968 -18.323 1.00 0.00 N ATOM 601 CA GLY A 42 7.515 -8.194 -18.203 1.00 0.00 C ATOM 602 C GLY A 42 6.504 -8.536 -19.280 1.00 0.00 C ATOM 603 O GLY A 42 6.872 -8.816 -20.421 1.00 0.00 O ATOM 0 H GLY A 42 9.393 -8.627 -19.025 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.071 -8.370 -17.223 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.755 -7.132 -18.258 1.00 0.00 H new ATOM 607 N LYS A 43 5.226 -8.515 -18.918 1.00 0.00 N ATOM 608 CA LYS A 43 4.158 -8.825 -19.861 1.00 0.00 C ATOM 609 C LYS A 43 4.264 -7.955 -21.109 1.00 0.00 C ATOM 610 O LYS A 43 3.810 -8.341 -22.187 1.00 0.00 O ATOM 611 CB LYS A 43 2.792 -8.623 -19.200 1.00 0.00 C ATOM 612 CG LYS A 43 1.623 -9.011 -20.089 1.00 0.00 C ATOM 613 CD LYS A 43 0.292 -8.669 -19.441 1.00 0.00 C ATOM 614 CE LYS A 43 -0.851 -8.744 -20.442 1.00 0.00 C ATOM 615 NZ LYS A 43 -1.169 -10.149 -20.816 1.00 0.00 N ATOM 0 H LYS A 43 4.904 -8.286 -17.977 1.00 0.00 H new ATOM 0 HA LYS A 43 4.261 -9.869 -20.158 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.751 -9.211 -18.283 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.688 -7.577 -18.913 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.706 -8.496 -21.046 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.663 -10.080 -20.298 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.101 -9.356 -18.616 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.340 -7.666 -19.016 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.737 -8.272 -20.018 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.587 -8.181 -21.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.953 -10.157 -21.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.331 -10.592 -21.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.445 -10.680 -19.966 1.00 0.00 H new ATOM 629 N TYR A 44 4.867 -6.781 -20.957 1.00 0.00 N ATOM 630 CA TYR A 44 5.032 -5.857 -22.072 1.00 0.00 C ATOM 631 C TYR A 44 6.508 -5.663 -22.405 1.00 0.00 C ATOM 632 O TYR A 44 6.899 -4.648 -22.980 1.00 0.00 O ATOM 633 CB TYR A 44 4.391 -4.508 -21.742 1.00 0.00 C ATOM 634 CG TYR A 44 3.207 -4.612 -20.808 1.00 0.00 C ATOM 635 CD1 TYR A 44 1.939 -4.910 -21.292 1.00 0.00 C ATOM 636 CD2 TYR A 44 3.356 -4.413 -19.441 1.00 0.00 C ATOM 637 CE1 TYR A 44 0.854 -5.005 -20.442 1.00 0.00 C ATOM 638 CE2 TYR A 44 2.277 -4.508 -18.583 1.00 0.00 C ATOM 639 CZ TYR A 44 1.028 -4.804 -19.089 1.00 0.00 C ATOM 640 OH TYR A 44 -0.049 -4.899 -18.238 1.00 0.00 O ATOM 0 H TYR A 44 5.249 -6.447 -20.072 1.00 0.00 H new ATOM 0 HA TYR A 44 4.535 -6.285 -22.942 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.142 -3.859 -21.292 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.071 -4.031 -22.668 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.799 -5.070 -22.351 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.332 -4.180 -19.042 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.125 -5.235 -20.835 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.411 -4.352 -17.523 1.00 0.00 H new ATOM 0 HH TYR A 44 0.245 -4.731 -17.318 1.00 0.00 H new ATOM 650 N GLY A 45 7.325 -6.646 -22.039 1.00 0.00 N ATOM 651 CA GLY A 45 8.749 -6.567 -22.307 1.00 0.00 C ATOM 652 C GLY A 45 9.527 -5.991 -21.141 1.00 0.00 C ATOM 653 O GLY A 45 9.335 -6.399 -19.996 1.00 0.00 O ATOM 0 H GLY A 45 7.026 -7.496 -21.561 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.128 -7.563 -22.536 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.916 -5.951 -23.191 1.00 0.00 H new ATOM 657 N ASN A 46 10.409 -5.041 -21.432 1.00 0.00 N ATOM 658 CA ASN A 46 11.221 -4.409 -20.398 1.00 0.00 C ATOM 659 C ASN A 46 10.525 -3.172 -19.839 1.00 0.00 C ATOM 660 O ASN A 46 10.283 -2.205 -20.561 1.00 0.00 O ATOM 661 CB ASN A 46 12.592 -4.027 -20.959 1.00 0.00 C ATOM 662 CG ASN A 46 13.677 -5.005 -20.550 1.00 0.00 C ATOM 663 OD1 ASN A 46 14.358 -5.583 -21.397 1.00 0.00 O ATOM 664 ND2 ASN A 46 13.842 -5.195 -19.246 1.00 0.00 N ATOM 0 H ASN A 46 10.580 -4.692 -22.375 1.00 0.00 H new ATOM 0 HA ASN A 46 11.354 -5.126 -19.588 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.537 -3.983 -22.047 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.858 -3.028 -20.613 1.00 0.00 H new ATOM 0 HD21 ASN A 46 14.556 -5.842 -18.911 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.255 -4.694 -18.579 1.00 0.00 H new ATOM 671 N ALA A 47 10.207 -3.210 -18.549 1.00 0.00 N ATOM 672 CA ALA A 47 9.541 -2.092 -17.893 1.00 0.00 C ATOM 673 C ALA A 47 10.092 -1.873 -16.488 1.00 0.00 C ATOM 674 O ALA A 47 10.467 -2.824 -15.802 1.00 0.00 O ATOM 675 CB ALA A 47 8.039 -2.327 -17.843 1.00 0.00 C ATOM 0 H ALA A 47 10.400 -4.003 -17.938 1.00 0.00 H new ATOM 0 HA ALA A 47 9.737 -1.192 -18.476 1.00 0.00 H new ATOM 0 HB1 ALA A 47 7.555 -1.484 -17.350 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.652 -2.425 -18.857 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.832 -3.240 -17.286 1.00 0.00 H new ATOM 681 N CYS A 48 10.138 -0.614 -16.065 1.00 0.00 N ATOM 682 CA CYS A 48 10.644 -0.270 -14.742 1.00 0.00 C ATOM 683 C CYS A 48 9.715 -0.794 -13.651 1.00 0.00 C ATOM 684 O CYS A 48 8.607 -0.289 -13.470 1.00 0.00 O ATOM 685 CB CYS A 48 10.798 1.247 -14.611 1.00 0.00 C ATOM 686 SG CYS A 48 11.623 1.781 -13.077 1.00 0.00 S ATOM 0 H CYS A 48 9.831 0.185 -16.620 1.00 0.00 H new ATOM 0 HA CYS A 48 11.620 -0.740 -14.620 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.365 1.619 -15.464 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.811 1.707 -14.659 1.00 0.00 H new ATOM 691 N TRP A 49 10.175 -1.808 -12.927 1.00 0.00 N ATOM 692 CA TRP A 49 9.385 -2.400 -11.854 1.00 0.00 C ATOM 693 C TRP A 49 9.743 -1.779 -10.508 1.00 0.00 C ATOM 694 O TRP A 49 10.861 -1.938 -10.017 1.00 0.00 O ATOM 695 CB TRP A 49 9.606 -3.913 -11.806 1.00 0.00 C ATOM 696 CG TRP A 49 8.889 -4.582 -10.672 1.00 0.00 C ATOM 697 CD1 TRP A 49 9.333 -4.718 -9.388 1.00 0.00 C ATOM 698 CD2 TRP A 49 7.603 -5.208 -10.722 1.00 0.00 C ATOM 699 NE1 TRP A 49 8.400 -5.391 -8.637 1.00 0.00 N ATOM 700 CE2 TRP A 49 7.329 -5.702 -9.432 1.00 0.00 C ATOM 701 CE3 TRP A 49 6.654 -5.398 -11.731 1.00 0.00 C ATOM 702 CZ2 TRP A 49 6.148 -6.373 -9.127 1.00 0.00 C ATOM 703 CZ3 TRP A 49 5.482 -6.064 -11.427 1.00 0.00 C ATOM 704 CH2 TRP A 49 5.237 -6.544 -10.134 1.00 0.00 C ATOM 0 H TRP A 49 11.090 -2.237 -13.063 1.00 0.00 H new ATOM 0 HA TRP A 49 8.333 -2.199 -12.057 1.00 0.00 H new ATOM 0 HB2 TRP A 49 9.273 -4.352 -12.747 1.00 0.00 H new ATOM 0 HB3 TRP A 49 10.674 -4.115 -11.721 1.00 0.00 H new ATOM 0 HD1 TRP A 49 10.279 -4.351 -9.017 1.00 0.00 H new ATOM 0 HE1 TRP A 49 8.490 -5.622 -7.648 1.00 0.00 H new ATOM 0 HE3 TRP A 49 6.834 -5.031 -12.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.957 -6.745 -8.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 4.743 -6.217 -12.199 1.00 0.00 H new ATOM 0 HH2 TRP A 49 4.311 -7.059 -9.928 1.00 0.00 H new ATOM 715 N CYS A 50 8.788 -1.071 -9.915 1.00 0.00 N ATOM 716 CA CYS A 50 9.002 -0.425 -8.626 1.00 0.00 C ATOM 717 C CYS A 50 8.510 -1.311 -7.485 1.00 0.00 C ATOM 718 O CYS A 50 7.489 -1.989 -7.608 1.00 0.00 O ATOM 719 CB CYS A 50 8.284 0.925 -8.583 1.00 0.00 C ATOM 720 SG CYS A 50 8.685 2.025 -9.979 1.00 0.00 S ATOM 0 H CYS A 50 7.857 -0.930 -10.307 1.00 0.00 H new ATOM 0 HA CYS A 50 10.073 -0.264 -8.502 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.208 0.752 -8.568 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.538 1.430 -7.651 1.00 0.00 H new ATOM 725 N ILE A 51 9.243 -1.301 -6.377 1.00 0.00 N ATOM 726 CA ILE A 51 8.881 -2.102 -5.215 1.00 0.00 C ATOM 727 C ILE A 51 8.311 -1.230 -4.102 1.00 0.00 C ATOM 728 O ILE A 51 8.866 -0.181 -3.776 1.00 0.00 O ATOM 729 CB ILE A 51 10.091 -2.884 -4.670 1.00 0.00 C ATOM 730 CG1 ILE A 51 10.609 -3.865 -5.724 1.00 0.00 C ATOM 731 CG2 ILE A 51 9.716 -3.620 -3.393 1.00 0.00 C ATOM 732 CD1 ILE A 51 11.410 -3.204 -6.824 1.00 0.00 C ATOM 0 H ILE A 51 10.091 -0.747 -6.260 1.00 0.00 H new ATOM 0 HA ILE A 51 8.120 -2.810 -5.545 1.00 0.00 H new ATOM 0 HB ILE A 51 10.886 -2.176 -4.437 1.00 0.00 H new ATOM 0 HG12 ILE A 51 11.229 -4.616 -5.235 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.763 -4.390 -6.167 1.00 0.00 H new ATOM 0 HG21 ILE A 51 10.582 -4.168 -3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 51 9.391 -2.901 -2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 51 8.906 -4.320 -3.601 1.00 0.00 H new ATOM 0 HD11 ILE A 51 11.745 -3.960 -7.535 1.00 0.00 H new ATOM 0 HD12 ILE A 51 10.787 -2.473 -7.339 1.00 0.00 H new ATOM 0 HD13 ILE A 51 12.276 -2.703 -6.392 1.00 0.00 H new ATOM 744 N GLN A 52 7.200 -1.672 -3.521 1.00 0.00 N ATOM 745 CA GLN A 52 6.555 -0.932 -2.443 1.00 0.00 C ATOM 746 C GLN A 52 6.043 0.417 -2.939 1.00 0.00 C ATOM 747 O GLN A 52 6.235 1.444 -2.287 1.00 0.00 O ATOM 748 CB GLN A 52 7.531 -0.724 -1.284 1.00 0.00 C ATOM 749 CG GLN A 52 7.517 -1.855 -0.267 1.00 0.00 C ATOM 750 CD GLN A 52 6.443 -1.679 0.787 1.00 0.00 C ATOM 751 OE1 GLN A 52 6.624 -0.943 1.758 1.00 0.00 O ATOM 752 NE2 GLN A 52 5.315 -2.355 0.602 1.00 0.00 N ATOM 0 H GLN A 52 6.728 -2.539 -3.779 1.00 0.00 H new ATOM 0 HA GLN A 52 5.705 -1.517 -2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.540 -0.618 -1.684 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.289 0.211 -0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 52 7.361 -2.802 -0.784 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.491 -1.914 0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.208 -2.954 -0.217 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.556 -2.276 1.279 1.00 0.00 H new ATOM 761 N LEU A 53 5.391 0.406 -4.097 1.00 0.00 N ATOM 762 CA LEU A 53 4.851 1.629 -4.681 1.00 0.00 C ATOM 763 C LEU A 53 3.466 1.936 -4.119 1.00 0.00 C ATOM 764 O LEU A 53 2.602 1.065 -4.022 1.00 0.00 O ATOM 765 CB LEU A 53 4.778 1.501 -6.204 1.00 0.00 C ATOM 766 CG LEU A 53 4.678 2.812 -6.984 1.00 0.00 C ATOM 767 CD1 LEU A 53 5.913 3.668 -6.749 1.00 0.00 C ATOM 768 CD2 LEU A 53 4.492 2.537 -8.469 1.00 0.00 C ATOM 0 H LEU A 53 5.224 -0.435 -4.649 1.00 0.00 H new ATOM 0 HA LEU A 53 5.518 2.451 -4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.663 0.965 -6.546 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.915 0.885 -6.456 1.00 0.00 H new ATOM 0 HG LEU A 53 3.807 3.360 -6.625 1.00 0.00 H new ATOM 0 HD11 LEU A 53 5.824 4.597 -7.312 1.00 0.00 H new ATOM 0 HD12 LEU A 53 6.002 3.895 -5.687 1.00 0.00 H new ATOM 0 HD13 LEU A 53 6.799 3.127 -7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.423 3.482 -9.008 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.343 1.967 -8.843 1.00 0.00 H new ATOM 0 HD23 LEU A 53 3.577 1.965 -8.621 1.00 0.00 H new ATOM 780 N PRO A 54 3.249 3.204 -3.741 1.00 0.00 N ATOM 781 CA PRO A 54 1.970 3.656 -3.185 1.00 0.00 C ATOM 782 C PRO A 54 0.858 3.673 -4.227 1.00 0.00 C ATOM 783 O PRO A 54 1.103 3.930 -5.406 1.00 0.00 O ATOM 784 CB PRO A 54 2.275 5.078 -2.705 1.00 0.00 C ATOM 785 CG PRO A 54 3.417 5.526 -3.550 1.00 0.00 C ATOM 786 CD PRO A 54 4.234 4.295 -3.828 1.00 0.00 C ATOM 0 HA PRO A 54 1.611 2.993 -2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 54 1.411 5.731 -2.828 1.00 0.00 H new ATOM 0 HB3 PRO A 54 2.536 5.091 -1.647 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.063 5.977 -4.477 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.011 6.281 -3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 54 4.701 4.337 -4.812 1.00 0.00 H new ATOM 0 HD3 PRO A 54 5.035 4.172 -3.099 1.00 0.00 H new ATOM 794 N ASP A 55 -0.365 3.398 -3.786 1.00 0.00 N ATOM 795 CA ASP A 55 -1.516 3.383 -4.682 1.00 0.00 C ATOM 796 C ASP A 55 -1.767 4.769 -5.266 1.00 0.00 C ATOM 797 O ASP A 55 -2.621 4.942 -6.135 1.00 0.00 O ATOM 798 CB ASP A 55 -2.761 2.896 -3.939 1.00 0.00 C ATOM 799 CG ASP A 55 -2.734 1.402 -3.682 1.00 0.00 C ATOM 800 OD1 ASP A 55 -1.640 0.866 -3.408 1.00 0.00 O ATOM 801 OD2 ASP A 55 -3.808 0.769 -3.754 1.00 0.00 O ATOM 0 H ASP A 55 -0.585 3.182 -2.814 1.00 0.00 H new ATOM 0 HA ASP A 55 -1.300 2.697 -5.501 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.843 3.424 -2.989 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.649 3.146 -4.520 1.00 0.00 H new ATOM 806 N ASN A 56 -1.018 5.755 -4.782 1.00 0.00 N ATOM 807 CA ASN A 56 -1.161 7.127 -5.256 1.00 0.00 C ATOM 808 C ASN A 56 -0.475 7.311 -6.606 1.00 0.00 C ATOM 809 O ASN A 56 -0.834 8.196 -7.382 1.00 0.00 O ATOM 810 CB ASN A 56 -0.574 8.104 -4.236 1.00 0.00 C ATOM 811 CG ASN A 56 -1.020 7.798 -2.819 1.00 0.00 C ATOM 812 OD1 ASN A 56 -0.201 7.709 -1.904 1.00 0.00 O ATOM 813 ND2 ASN A 56 -2.325 7.636 -2.632 1.00 0.00 N ATOM 0 H ASN A 56 -0.306 5.629 -4.062 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.224 7.334 -5.378 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.514 8.068 -4.287 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.872 9.120 -4.496 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.685 7.429 -1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.967 7.719 -3.420 1.00 0.00 H new ATOM 820 N VAL A 57 0.516 6.467 -6.880 1.00 0.00 N ATOM 821 CA VAL A 57 1.252 6.535 -8.137 1.00 0.00 C ATOM 822 C VAL A 57 0.616 5.640 -9.195 1.00 0.00 C ATOM 823 O VAL A 57 0.232 4.500 -8.930 1.00 0.00 O ATOM 824 CB VAL A 57 2.723 6.122 -7.948 1.00 0.00 C ATOM 825 CG1 VAL A 57 3.537 6.465 -9.187 1.00 0.00 C ATOM 826 CG2 VAL A 57 3.309 6.790 -6.713 1.00 0.00 C ATOM 0 H VAL A 57 0.827 5.729 -6.248 1.00 0.00 H new ATOM 0 HA VAL A 57 1.213 7.572 -8.471 1.00 0.00 H new ATOM 0 HB VAL A 57 2.764 5.042 -7.803 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.574 6.166 -9.035 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.129 5.936 -10.048 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.492 7.539 -9.366 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.349 6.487 -6.594 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.257 7.873 -6.826 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.741 6.489 -5.833 1.00 0.00 H new ATOM 836 N PRO A 58 0.502 6.165 -10.423 1.00 0.00 N ATOM 837 CA PRO A 58 -0.086 5.431 -11.547 1.00 0.00 C ATOM 838 C PRO A 58 0.799 4.281 -12.015 1.00 0.00 C ATOM 839 O PRO A 58 2.015 4.432 -12.137 1.00 0.00 O ATOM 840 CB PRO A 58 -0.206 6.493 -12.642 1.00 0.00 C ATOM 841 CG PRO A 58 0.843 7.498 -12.311 1.00 0.00 C ATOM 842 CD PRO A 58 0.938 7.517 -10.810 1.00 0.00 C ATOM 0 HA PRO A 58 -1.035 4.968 -11.278 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -0.044 6.063 -13.630 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -1.198 6.944 -12.649 1.00 0.00 H new ATOM 0 HG2 PRO A 58 1.799 7.227 -12.759 1.00 0.00 H new ATOM 0 HG3 PRO A 58 0.577 8.482 -12.698 1.00 0.00 H new ATOM 0 HD2 PRO A 58 1.954 7.723 -10.474 1.00 0.00 H new ATOM 0 HD3 PRO A 58 0.298 8.285 -10.377 1.00 0.00 H new ATOM 850 N ILE A 59 0.183 3.133 -12.275 1.00 0.00 N ATOM 851 CA ILE A 59 0.916 1.959 -12.731 1.00 0.00 C ATOM 852 C ILE A 59 0.487 1.554 -14.138 1.00 0.00 C ATOM 853 O ILE A 59 -0.555 1.990 -14.629 1.00 0.00 O ATOM 854 CB ILE A 59 0.712 0.764 -11.781 1.00 0.00 C ATOM 855 CG1 ILE A 59 -0.781 0.484 -11.592 1.00 0.00 C ATOM 856 CG2 ILE A 59 1.380 1.032 -10.441 1.00 0.00 C ATOM 857 CD1 ILE A 59 -1.077 -0.923 -11.123 1.00 0.00 C ATOM 0 H ILE A 59 -0.822 2.991 -12.178 1.00 0.00 H new ATOM 0 HA ILE A 59 1.972 2.230 -12.740 1.00 0.00 H new ATOM 0 HB ILE A 59 1.175 -0.117 -12.225 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -1.187 1.192 -10.869 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.298 0.660 -12.535 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.227 0.178 -9.781 1.00 0.00 H new ATOM 0 HG22 ILE A 59 2.448 1.187 -10.592 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.944 1.923 -9.989 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -2.154 -1.050 -11.011 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.702 -1.637 -11.856 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.589 -1.097 -10.164 1.00 0.00 H new ATOM 869 N ARG A 60 1.296 0.718 -14.780 1.00 0.00 N ATOM 870 CA ARG A 60 1.000 0.254 -16.130 1.00 0.00 C ATOM 871 C ARG A 60 -0.259 -0.609 -16.144 1.00 0.00 C ATOM 872 O ARG A 60 -0.243 -1.755 -15.694 1.00 0.00 O ATOM 873 CB ARG A 60 2.181 -0.540 -16.690 1.00 0.00 C ATOM 874 CG ARG A 60 1.775 -1.626 -17.672 1.00 0.00 C ATOM 875 CD ARG A 60 0.828 -1.091 -18.734 1.00 0.00 C ATOM 876 NE ARG A 60 1.511 -0.841 -20.000 1.00 0.00 N ATOM 877 CZ ARG A 60 0.898 -0.836 -21.178 1.00 0.00 C ATOM 878 NH1 ARG A 60 -0.406 -1.066 -21.251 1.00 0.00 N ATOM 879 NH2 ARG A 60 1.588 -0.600 -22.287 1.00 0.00 N ATOM 0 H ARG A 60 2.162 0.348 -14.387 1.00 0.00 H new ATOM 0 HA ARG A 60 0.828 1.128 -16.758 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.868 0.147 -17.185 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.726 -0.995 -15.863 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.664 -2.037 -18.150 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.295 -2.444 -17.134 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.020 -1.806 -18.893 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.371 -0.167 -18.380 1.00 0.00 H new ATOM 0 HE ARG A 60 2.515 -0.660 -19.978 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.940 -1.247 -20.401 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.875 -1.062 -22.157 1.00 0.00 H new ATOM 0 HH21 ARG A 60 2.591 -0.422 -22.235 1.00 0.00 H new ATOM 0 HH22 ARG A 60 1.115 -0.597 -23.191 1.00 0.00 H new ATOM 893 N ILE A 61 -1.347 -0.050 -16.663 1.00 0.00 N ATOM 894 CA ILE A 61 -2.613 -0.769 -16.737 1.00 0.00 C ATOM 895 C ILE A 61 -2.787 -1.439 -18.095 1.00 0.00 C ATOM 896 O ILE A 61 -2.139 -1.081 -19.079 1.00 0.00 O ATOM 897 CB ILE A 61 -3.808 0.169 -16.483 1.00 0.00 C ATOM 898 CG1 ILE A 61 -3.477 1.589 -16.945 1.00 0.00 C ATOM 899 CG2 ILE A 61 -4.185 0.160 -15.009 1.00 0.00 C ATOM 900 CD1 ILE A 61 -4.664 2.527 -16.914 1.00 0.00 C ATOM 0 H ILE A 61 -1.377 0.898 -17.038 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.588 -1.532 -15.959 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.661 -0.190 -17.058 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -2.688 1.994 -16.311 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -3.082 1.549 -17.960 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -5.031 0.828 -14.846 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.458 -0.852 -14.709 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -3.336 0.498 -14.414 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.356 3.516 -17.254 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -5.447 2.145 -17.570 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -5.046 2.597 -15.896 1.00 0.00 H new ATOM 912 N PRO A 62 -3.683 -2.435 -18.154 1.00 0.00 N ATOM 913 CA PRO A 62 -3.966 -3.175 -19.387 1.00 0.00 C ATOM 914 C PRO A 62 -4.698 -2.324 -20.419 1.00 0.00 C ATOM 915 O PRO A 62 -5.853 -2.589 -20.750 1.00 0.00 O ATOM 916 CB PRO A 62 -4.857 -4.326 -18.914 1.00 0.00 C ATOM 917 CG PRO A 62 -5.501 -3.820 -17.670 1.00 0.00 C ATOM 918 CD PRO A 62 -4.491 -2.915 -17.020 1.00 0.00 C ATOM 0 HA PRO A 62 -3.053 -3.502 -19.885 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -5.601 -4.586 -19.667 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.272 -5.225 -18.720 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.420 -3.280 -17.898 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.771 -4.643 -17.008 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -4.971 -2.091 -16.491 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -3.882 -3.450 -16.291 1.00 0.00 H new ATOM 926 N GLY A 63 -4.018 -1.299 -20.925 1.00 0.00 N ATOM 927 CA GLY A 63 -4.620 -0.425 -21.915 1.00 0.00 C ATOM 928 C GLY A 63 -3.619 0.064 -22.942 1.00 0.00 C ATOM 929 O GLY A 63 -2.467 -0.370 -22.953 1.00 0.00 O ATOM 0 H GLY A 63 -3.061 -1.059 -20.667 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -5.426 -0.956 -22.422 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -5.069 0.432 -21.413 1.00 0.00 H new ATOM 933 N LYS A 64 -4.058 0.968 -23.810 1.00 0.00 N ATOM 934 CA LYS A 64 -3.194 1.517 -24.848 1.00 0.00 C ATOM 935 C LYS A 64 -2.381 2.693 -24.314 1.00 0.00 C ATOM 936 O LYS A 64 -2.846 3.442 -23.455 1.00 0.00 O ATOM 937 CB LYS A 64 -4.027 1.965 -26.051 1.00 0.00 C ATOM 938 CG LYS A 64 -3.279 1.889 -27.371 1.00 0.00 C ATOM 939 CD LYS A 64 -4.107 2.452 -28.514 1.00 0.00 C ATOM 940 CE LYS A 64 -5.307 1.570 -28.820 1.00 0.00 C ATOM 941 NZ LYS A 64 -4.915 0.146 -29.012 1.00 0.00 N ATOM 0 H LYS A 64 -5.009 1.337 -23.815 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.505 0.734 -25.163 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.922 1.345 -26.114 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.360 2.990 -25.890 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -2.343 2.442 -27.292 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -3.020 0.852 -27.584 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.447 3.455 -28.258 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.485 2.544 -29.404 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.027 1.642 -28.005 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.805 1.934 -29.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.662 -0.352 -29.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -4.025 0.100 -29.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.783 -0.306 -28.085 1.00 0.00 H new ATOM 955 N CYS A 65 -1.166 2.848 -24.829 1.00 0.00 N ATOM 956 CA CYS A 65 -0.289 3.933 -24.405 1.00 0.00 C ATOM 957 C CYS A 65 -0.429 5.139 -25.329 1.00 0.00 C ATOM 958 O CYS A 65 -0.888 5.014 -26.465 1.00 0.00 O ATOM 959 CB CYS A 65 1.166 3.460 -24.381 1.00 0.00 C ATOM 960 SG CYS A 65 2.387 4.804 -24.535 1.00 0.00 S ATOM 0 H CYS A 65 -0.766 2.236 -25.540 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.583 4.233 -23.399 1.00 0.00 H new ATOM 0 HB2 CYS A 65 1.347 2.924 -23.450 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.319 2.749 -25.193 1.00 0.00 H new ATOM 965 N HIS A 66 -0.028 6.306 -24.835 1.00 0.00 N ATOM 966 CA HIS A 66 -0.108 7.535 -25.617 1.00 0.00 C ATOM 967 C HIS A 66 -1.412 7.593 -26.407 1.00 0.00 C ATOM 968 O HIS A 66 -1.443 8.083 -27.536 1.00 0.00 O ATOM 969 CB HIS A 66 1.084 7.636 -26.569 1.00 0.00 C ATOM 970 CG HIS A 66 0.994 6.710 -27.743 1.00 0.00 C ATOM 971 ND1 HIS A 66 1.253 5.385 -27.847 1.00 0.00 N flip ATOM 972 CD2 HIS A 66 0.598 7.121 -28.998 1.00 0.00 C flip ATOM 973 CE1 HIS A 66 1.010 5.024 -29.149 1.00 0.00 C flip ATOM 974 NE2 HIS A 66 0.615 6.090 -29.823 1.00 0.00 N flip ATOM 0 H HIS A 66 0.355 6.427 -23.898 1.00 0.00 H new ATOM 0 HA HIS A 66 -0.085 8.378 -24.927 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.164 8.661 -26.931 1.00 0.00 H new ATOM 0 HB3 HIS A 66 1.999 7.421 -26.017 1.00 0.00 H new ATOM 0 HD1 HIS A 66 1.570 4.770 -27.098 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.318 8.129 -29.265 1.00 0.00 H new ATOM 0 HE1 HIS A 66 1.123 4.030 -29.556 1.00 0.00 H new