USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=17 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 5 TYR OH : rot -136:sc= 0.0828 USER MOD Set 1.2: A 37 TYR OH : rot 79:sc= 0.021 USER MOD Set 1.3: A 39 GLN : amide:sc= -1.58 K(o=-1.5,f=-3!) USER MOD Single : A 1 ALA N :NH3+ -122:sc= 0.1 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.0325 (180deg=-0.272) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.738 F(o=-2.5,f=-0.74) USER MOD Single : A 11 ASN : amide:sc= -6.29! C(o=-6.3!,f=-8!) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.0242 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= 0.211 F(o=-3.5!,f=0.21) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.0682 (180deg=-0.305) USER MOD Single : A 22 SER OG : rot 90:sc= 0.186 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.45 K(o=-1.5,f=-3.1!) USER MOD Single : A 29 THR OG1 : rot -74:sc= 0.757 USER MOD Single : A 31 ASN : amide:sc= -2.29 X(o=-2.3,f=-1.9) USER MOD Single : A 35 SER OG : rot 18:sc= 1.13 USER MOD Single : A 43 LYS NZ :NH3+ 166:sc=-0.00587 (180deg=-0.149) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -1.02 F(o=-5!,f=-1) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.91 F(o=-2.1,f=-0.91) USER MOD Single : A 56 ASN : amide:sc= -0.0694 K(o=-0.069,f=-1.8!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= -3.76! C(o=-3.8!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.380 0.426 -0.244 1.00 0.00 N ATOM 2 CA ALA A 1 2.142 0.358 -1.485 1.00 0.00 C ATOM 3 C ALA A 1 2.245 -1.078 -1.987 1.00 0.00 C ATOM 4 O ALA A 1 1.938 -2.024 -1.260 1.00 0.00 O ATOM 5 CB ALA A 1 3.529 0.950 -1.285 1.00 0.00 C ATOM 0 H1 ALA A 1 0.565 1.059 -0.371 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.043 -0.525 0.009 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.987 0.792 0.517 1.00 0.00 H new ATOM 0 HA ALA A 1 1.615 0.942 -2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.087 0.893 -2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.439 1.992 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.056 0.390 -0.513 1.00 0.00 H new ATOM 11 N ARG A 2 2.678 -1.235 -3.234 1.00 0.00 N ATOM 12 CA ARG A 2 2.819 -2.556 -3.834 1.00 0.00 C ATOM 13 C ARG A 2 3.899 -2.551 -4.912 1.00 0.00 C ATOM 14 O ARG A 2 4.411 -1.496 -5.286 1.00 0.00 O ATOM 15 CB ARG A 2 1.488 -3.013 -4.432 1.00 0.00 C ATOM 16 CG ARG A 2 0.823 -1.965 -5.311 1.00 0.00 C ATOM 17 CD ARG A 2 -0.690 -2.118 -5.312 1.00 0.00 C ATOM 18 NE ARG A 2 -1.333 -1.182 -6.231 1.00 0.00 N ATOM 19 CZ ARG A 2 -2.635 -1.189 -6.494 1.00 0.00 C ATOM 20 NH1 ARG A 2 -3.428 -2.076 -5.910 1.00 0.00 N ATOM 21 NH2 ARG A 2 -3.146 -0.305 -7.342 1.00 0.00 N ATOM 0 H ARG A 2 2.937 -0.463 -3.848 1.00 0.00 H new ATOM 0 HA ARG A 2 3.115 -3.253 -3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.654 -3.916 -5.020 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.809 -3.280 -3.623 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.089 -0.969 -4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.199 -2.051 -6.330 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.951 -3.139 -5.592 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.072 -1.956 -4.304 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.751 -0.485 -6.696 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.039 -2.756 -5.257 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.427 -2.079 -6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.539 0.380 -7.792 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.146 -0.311 -7.544 1.00 0.00 H new ATOM 35 N ASP A 3 4.240 -3.736 -5.406 1.00 0.00 N ATOM 36 CA ASP A 3 5.258 -3.868 -6.441 1.00 0.00 C ATOM 37 C ASP A 3 4.617 -4.026 -7.817 1.00 0.00 C ATOM 38 O ASP A 3 3.722 -4.850 -8.004 1.00 0.00 O ATOM 39 CB ASP A 3 6.163 -5.065 -6.146 1.00 0.00 C ATOM 40 CG ASP A 3 6.811 -4.978 -4.778 1.00 0.00 C ATOM 41 OD1 ASP A 3 7.555 -5.912 -4.413 1.00 0.00 O ATOM 42 OD2 ASP A 3 6.574 -3.975 -4.073 1.00 0.00 O ATOM 0 H ASP A 3 3.826 -4.619 -5.106 1.00 0.00 H new ATOM 0 HA ASP A 3 5.860 -2.959 -6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.579 -5.983 -6.210 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.939 -5.127 -6.909 1.00 0.00 H new ATOM 47 N ALA A 4 5.081 -3.231 -8.775 1.00 0.00 N ATOM 48 CA ALA A 4 4.554 -3.283 -10.133 1.00 0.00 C ATOM 49 C ALA A 4 5.338 -2.362 -11.062 1.00 0.00 C ATOM 50 O ALA A 4 6.294 -1.709 -10.643 1.00 0.00 O ATOM 51 CB ALA A 4 3.078 -2.912 -10.141 1.00 0.00 C ATOM 0 H ALA A 4 5.821 -2.543 -8.636 1.00 0.00 H new ATOM 0 HA ALA A 4 4.663 -4.304 -10.500 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.698 -2.955 -11.162 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.523 -3.613 -9.517 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.955 -1.902 -9.750 1.00 0.00 H new ATOM 57 N TYR A 5 4.928 -2.315 -12.325 1.00 0.00 N ATOM 58 CA TYR A 5 5.594 -1.477 -13.314 1.00 0.00 C ATOM 59 C TYR A 5 5.058 -0.049 -13.267 1.00 0.00 C ATOM 60 O TYR A 5 3.849 0.170 -13.195 1.00 0.00 O ATOM 61 CB TYR A 5 5.406 -2.058 -14.716 1.00 0.00 C ATOM 62 CG TYR A 5 5.653 -3.548 -14.792 1.00 0.00 C ATOM 63 CD1 TYR A 5 4.611 -4.454 -14.636 1.00 0.00 C ATOM 64 CD2 TYR A 5 6.928 -4.050 -15.018 1.00 0.00 C ATOM 65 CE1 TYR A 5 4.831 -5.816 -14.703 1.00 0.00 C ATOM 66 CE2 TYR A 5 7.158 -5.411 -15.089 1.00 0.00 C ATOM 67 CZ TYR A 5 6.107 -6.289 -14.930 1.00 0.00 C ATOM 68 OH TYR A 5 6.332 -7.645 -14.999 1.00 0.00 O ATOM 0 H TYR A 5 4.137 -2.848 -12.688 1.00 0.00 H new ATOM 0 HA TYR A 5 6.658 -1.455 -13.077 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.391 -1.849 -15.054 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.082 -1.551 -15.404 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.611 -4.087 -14.459 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.754 -3.365 -15.140 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.010 -6.506 -14.579 1.00 0.00 H new ATOM 0 HE2 TYR A 5 8.155 -5.785 -15.268 1.00 0.00 H new ATOM 0 HH TYR A 5 7.143 -7.868 -14.496 1.00 0.00 H new ATOM 78 N ILE A 6 5.968 0.919 -13.310 1.00 0.00 N ATOM 79 CA ILE A 6 5.588 2.325 -13.274 1.00 0.00 C ATOM 80 C ILE A 6 4.950 2.756 -14.590 1.00 0.00 C ATOM 81 O ILE A 6 5.467 2.461 -15.668 1.00 0.00 O ATOM 82 CB ILE A 6 6.801 3.229 -12.984 1.00 0.00 C ATOM 83 CG1 ILE A 6 6.420 4.701 -13.153 1.00 0.00 C ATOM 84 CG2 ILE A 6 7.961 2.868 -13.900 1.00 0.00 C ATOM 85 CD1 ILE A 6 7.210 5.636 -12.264 1.00 0.00 C ATOM 0 H ILE A 6 6.973 0.755 -13.370 1.00 0.00 H new ATOM 0 HA ILE A 6 4.862 2.435 -12.468 1.00 0.00 H new ATOM 0 HB ILE A 6 7.115 3.071 -11.952 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.569 4.989 -14.193 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.358 4.820 -12.939 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.811 3.515 -13.683 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.245 1.829 -13.735 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.659 3.001 -14.939 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.887 6.662 -12.437 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.041 5.374 -11.219 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.272 5.546 -12.494 1.00 0.00 H new ATOM 97 N ALA A 7 3.825 3.457 -14.495 1.00 0.00 N ATOM 98 CA ALA A 7 3.119 3.932 -15.678 1.00 0.00 C ATOM 99 C ALA A 7 3.564 5.341 -16.054 1.00 0.00 C ATOM 100 O ALA A 7 3.826 6.174 -15.186 1.00 0.00 O ATOM 101 CB ALA A 7 1.615 3.896 -15.445 1.00 0.00 C ATOM 0 H ALA A 7 3.383 3.708 -13.611 1.00 0.00 H new ATOM 0 HA ALA A 7 3.363 3.268 -16.508 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.100 4.253 -16.337 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.304 2.873 -15.232 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.362 4.536 -14.599 1.00 0.00 H new ATOM 107 N LYS A 8 3.647 5.603 -17.354 1.00 0.00 N ATOM 108 CA LYS A 8 4.060 6.912 -17.847 1.00 0.00 C ATOM 109 C LYS A 8 2.922 7.594 -18.600 1.00 0.00 C ATOM 110 O LYS A 8 1.912 6.976 -18.938 1.00 0.00 O ATOM 111 CB LYS A 8 5.280 6.774 -18.761 1.00 0.00 C ATOM 112 CG LYS A 8 4.974 7.031 -20.226 1.00 0.00 C ATOM 113 CD LYS A 8 6.012 6.391 -21.133 1.00 0.00 C ATOM 114 CE LYS A 8 7.355 7.096 -21.027 1.00 0.00 C ATOM 115 NZ LYS A 8 7.292 8.491 -21.544 1.00 0.00 N ATOM 0 H LYS A 8 3.434 4.925 -18.086 1.00 0.00 H new ATOM 0 HA LYS A 8 4.325 7.529 -16.988 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.051 7.471 -18.432 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.691 5.770 -18.655 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.987 6.637 -20.467 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.942 8.105 -20.409 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.130 5.340 -20.868 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.664 6.423 -22.165 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.677 7.109 -19.986 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.104 6.535 -21.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.256 8.838 -21.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.746 8.509 -22.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.831 9.102 -20.840 1.00 0.00 H new ATOM 129 N PRO A 9 3.088 8.897 -18.870 1.00 0.00 N ATOM 130 CA PRO A 9 2.085 9.690 -19.588 1.00 0.00 C ATOM 131 C PRO A 9 1.979 9.298 -21.057 1.00 0.00 C ATOM 132 O PRO A 9 2.835 9.655 -21.868 1.00 0.00 O ATOM 133 CB PRO A 9 2.604 11.124 -19.452 1.00 0.00 C ATOM 134 CG PRO A 9 4.074 10.978 -19.259 1.00 0.00 C ATOM 135 CD PRO A 9 4.266 9.697 -18.496 1.00 0.00 C ATOM 0 HA PRO A 9 1.083 9.544 -19.183 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.378 11.713 -20.341 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.142 11.634 -18.606 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.592 10.943 -20.217 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.481 11.825 -18.708 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.195 9.199 -18.774 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.308 9.872 -17.421 1.00 0.00 H new ATOM 143 N HIS A 10 0.925 8.562 -21.395 1.00 0.00 N ATOM 144 CA HIS A 10 -0.070 8.155 -20.409 1.00 0.00 C ATOM 145 C HIS A 10 -0.332 6.654 -20.489 1.00 0.00 C ATOM 146 O HIS A 10 -0.574 6.113 -21.567 1.00 0.00 O ATOM 147 CB HIS A 10 -1.374 8.924 -20.622 1.00 0.00 C ATOM 148 CG HIS A 10 -1.452 10.200 -19.842 1.00 0.00 C ATOM 149 ND1 HIS A 10 -0.615 11.263 -19.799 1.00 0.00 N flip ATOM 150 CD2 HIS A 10 -2.486 10.493 -18.978 1.00 0.00 C flip ATOM 151 CE1 HIS A 10 -1.154 12.170 -18.919 1.00 0.00 C flip ATOM 152 NE2 HIS A 10 -2.283 11.681 -18.438 1.00 0.00 N flip ATOM 0 H HIS A 10 0.738 8.236 -22.343 1.00 0.00 H new ATOM 0 HA HIS A 10 0.321 8.385 -19.418 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.484 9.149 -21.683 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.212 8.286 -20.343 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.330 9.851 -18.775 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.725 13.127 -18.662 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.894 12.142 -17.764 1.00 0.00 H new ATOM 160 N ASN A 11 -0.280 5.988 -19.340 1.00 0.00 N ATOM 161 CA ASN A 11 -0.510 4.549 -19.281 1.00 0.00 C ATOM 162 C ASN A 11 0.490 3.801 -20.157 1.00 0.00 C ATOM 163 O ASN A 11 0.108 3.092 -21.088 1.00 0.00 O ATOM 164 CB ASN A 11 -1.938 4.221 -19.723 1.00 0.00 C ATOM 165 CG ASN A 11 -2.245 2.738 -19.630 1.00 0.00 C ATOM 166 OD1 ASN A 11 -1.339 1.905 -19.613 1.00 0.00 O ATOM 167 ND2 ASN A 11 -3.529 2.404 -19.570 1.00 0.00 N ATOM 0 H ASN A 11 -0.081 6.421 -18.438 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.373 4.227 -18.249 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.644 4.775 -19.104 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.084 4.556 -20.750 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.798 1.422 -19.507 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.246 3.129 -19.587 1.00 0.00 H new ATOM 174 N CYS A 12 1.773 3.965 -19.853 1.00 0.00 N ATOM 175 CA CYS A 12 2.830 3.307 -20.611 1.00 0.00 C ATOM 176 C CYS A 12 3.927 2.794 -19.683 1.00 0.00 C ATOM 177 O CYS A 12 4.096 3.290 -18.569 1.00 0.00 O ATOM 178 CB CYS A 12 3.425 4.271 -21.639 1.00 0.00 C ATOM 179 SG CYS A 12 2.249 5.518 -22.257 1.00 0.00 S ATOM 0 H CYS A 12 2.106 4.549 -19.086 1.00 0.00 H new ATOM 0 HA CYS A 12 2.393 2.455 -21.132 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.278 4.782 -21.191 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.805 3.696 -22.483 1.00 0.00 H new ATOM 184 N VAL A 13 4.672 1.797 -20.151 1.00 0.00 N ATOM 185 CA VAL A 13 5.755 1.218 -19.364 1.00 0.00 C ATOM 186 C VAL A 13 7.041 2.020 -19.525 1.00 0.00 C ATOM 187 O VAL A 13 7.301 2.592 -20.584 1.00 0.00 O ATOM 188 CB VAL A 13 6.021 -0.245 -19.768 1.00 0.00 C ATOM 189 CG1 VAL A 13 4.711 -0.987 -19.981 1.00 0.00 C ATOM 190 CG2 VAL A 13 6.886 -0.303 -21.018 1.00 0.00 C ATOM 0 H VAL A 13 4.546 1.374 -21.070 1.00 0.00 H new ATOM 0 HA VAL A 13 5.440 1.248 -18.321 1.00 0.00 H new ATOM 0 HB VAL A 13 6.560 -0.735 -18.958 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.919 -2.018 -20.266 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.132 -0.975 -19.058 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.142 -0.500 -20.773 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.064 -1.344 -21.289 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.376 0.203 -21.837 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.839 0.190 -20.824 1.00 0.00 H new ATOM 200 N TYR A 14 7.844 2.058 -18.467 1.00 0.00 N ATOM 201 CA TYR A 14 9.104 2.792 -18.490 1.00 0.00 C ATOM 202 C TYR A 14 10.264 1.871 -18.855 1.00 0.00 C ATOM 203 O TYR A 14 10.761 1.119 -18.018 1.00 0.00 O ATOM 204 CB TYR A 14 9.363 3.442 -17.130 1.00 0.00 C ATOM 205 CG TYR A 14 8.800 4.840 -17.010 1.00 0.00 C ATOM 206 CD1 TYR A 14 7.546 5.059 -16.452 1.00 0.00 C ATOM 207 CD2 TYR A 14 9.520 5.942 -17.456 1.00 0.00 C ATOM 208 CE1 TYR A 14 7.026 6.334 -16.341 1.00 0.00 C ATOM 209 CE2 TYR A 14 9.009 7.220 -17.347 1.00 0.00 C ATOM 210 CZ TYR A 14 7.762 7.412 -16.790 1.00 0.00 C ATOM 211 OH TYR A 14 7.249 8.684 -16.682 1.00 0.00 O ATOM 0 H TYR A 14 7.645 1.589 -17.583 1.00 0.00 H new ATOM 0 HA TYR A 14 9.029 3.570 -19.250 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.930 2.817 -16.349 1.00 0.00 H new ATOM 0 HB3 TYR A 14 10.438 3.476 -16.952 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.968 4.218 -16.099 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.496 5.796 -17.895 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.050 6.486 -15.906 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.583 8.065 -17.696 1.00 0.00 H new ATOM 0 HH TYR A 14 7.893 9.328 -17.043 1.00 0.00 H new ATOM 221 N GLU A 15 10.690 1.938 -20.113 1.00 0.00 N ATOM 222 CA GLU A 15 11.792 1.110 -20.590 1.00 0.00 C ATOM 223 C GLU A 15 13.093 1.473 -19.879 1.00 0.00 C ATOM 224 O GLU A 15 13.509 2.632 -19.875 1.00 0.00 O ATOM 225 CB GLU A 15 11.962 1.271 -22.102 1.00 0.00 C ATOM 226 CG GLU A 15 12.728 2.522 -22.499 1.00 0.00 C ATOM 227 CD GLU A 15 12.707 2.770 -23.994 1.00 0.00 C ATOM 228 OE1 GLU A 15 11.944 2.076 -24.699 1.00 0.00 O ATOM 229 OE2 GLU A 15 13.453 3.656 -24.460 1.00 0.00 O ATOM 0 H GLU A 15 10.290 2.556 -20.819 1.00 0.00 H new ATOM 0 HA GLU A 15 11.555 0.070 -20.367 1.00 0.00 H new ATOM 0 HB2 GLU A 15 12.481 0.397 -22.496 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.978 1.294 -22.569 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.300 3.383 -21.986 1.00 0.00 H new ATOM 0 HG3 GLU A 15 13.761 2.432 -22.164 1.00 0.00 H new ATOM 236 N CYS A 16 13.730 0.474 -19.278 1.00 0.00 N ATOM 237 CA CYS A 16 14.982 0.686 -18.562 1.00 0.00 C ATOM 238 C CYS A 16 16.172 0.226 -19.400 1.00 0.00 C ATOM 239 O CYS A 16 16.142 -0.847 -20.003 1.00 0.00 O ATOM 240 CB CYS A 16 14.964 -0.062 -17.228 1.00 0.00 C ATOM 241 SG CYS A 16 14.000 -1.608 -17.255 1.00 0.00 S ATOM 0 H CYS A 16 13.400 -0.491 -19.273 1.00 0.00 H new ATOM 0 HA CYS A 16 15.086 1.754 -18.370 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.990 -0.291 -16.938 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.555 0.595 -16.461 1.00 0.00 H new ATOM 246 N TYR A 17 17.217 1.045 -19.432 1.00 0.00 N ATOM 247 CA TYR A 17 18.416 0.724 -20.197 1.00 0.00 C ATOM 248 C TYR A 17 19.615 0.529 -19.274 1.00 0.00 C ATOM 249 O TYR A 17 20.763 0.701 -19.683 1.00 0.00 O ATOM 250 CB TYR A 17 18.713 1.832 -21.209 1.00 0.00 C ATOM 251 CG TYR A 17 19.565 1.378 -22.372 1.00 0.00 C ATOM 252 CD1 TYR A 17 20.810 1.946 -22.610 1.00 0.00 C ATOM 253 CD2 TYR A 17 19.125 0.380 -23.234 1.00 0.00 C ATOM 254 CE1 TYR A 17 21.592 1.535 -23.672 1.00 0.00 C ATOM 255 CE2 TYR A 17 19.900 -0.039 -24.297 1.00 0.00 C ATOM 256 CZ TYR A 17 21.133 0.542 -24.513 1.00 0.00 C ATOM 257 OH TYR A 17 21.908 0.128 -25.572 1.00 0.00 O ATOM 0 H TYR A 17 17.258 1.936 -18.937 1.00 0.00 H new ATOM 0 HA TYR A 17 18.236 -0.209 -20.732 1.00 0.00 H new ATOM 0 HB2 TYR A 17 17.771 2.225 -21.591 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.217 2.653 -20.699 1.00 0.00 H new ATOM 0 HD1 TYR A 17 21.173 2.723 -21.953 1.00 0.00 H new ATOM 0 HD2 TYR A 17 18.160 -0.076 -23.069 1.00 0.00 H new ATOM 0 HE1 TYR A 17 22.557 1.988 -23.843 1.00 0.00 H new ATOM 0 HE2 TYR A 17 19.543 -0.817 -24.956 1.00 0.00 H new ATOM 0 HH TYR A 17 21.439 -0.578 -26.064 1.00 0.00 H new ATOM 267 N ASN A 18 19.340 0.168 -18.025 1.00 0.00 N ATOM 268 CA ASN A 18 20.395 -0.051 -17.042 1.00 0.00 C ATOM 269 C ASN A 18 19.944 -1.042 -15.973 1.00 0.00 C ATOM 270 O ASN A 18 19.651 -0.675 -14.835 1.00 0.00 O ATOM 271 CB ASN A 18 20.796 1.273 -16.389 1.00 0.00 C ATOM 272 CG ASN A 18 22.252 1.293 -15.969 1.00 0.00 C ATOM 273 OD1 ASN A 18 22.833 0.112 -15.793 1.00 0.00 O flip ATOM 274 ND2 ASN A 18 22.848 2.357 -15.804 1.00 0.00 N flip ATOM 0 H ASN A 18 18.395 0.021 -17.669 1.00 0.00 H new ATOM 0 HA ASN A 18 21.259 -0.469 -17.559 1.00 0.00 H new ATOM 0 HB2 ASN A 18 20.611 2.090 -17.087 1.00 0.00 H new ATOM 0 HB3 ASN A 18 20.167 1.450 -15.517 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.362 3.242 -15.951 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.828 2.354 -15.521 1.00 0.00 H new ATOM 281 N PRO A 19 19.888 -2.329 -16.345 1.00 0.00 N ATOM 282 CA PRO A 19 19.476 -3.400 -15.433 1.00 0.00 C ATOM 283 C PRO A 19 20.508 -3.659 -14.340 1.00 0.00 C ATOM 284 O PRO A 19 20.194 -4.241 -13.301 1.00 0.00 O ATOM 285 CB PRO A 19 19.351 -4.619 -16.350 1.00 0.00 C ATOM 286 CG PRO A 19 20.263 -4.330 -17.491 1.00 0.00 C ATOM 287 CD PRO A 19 20.224 -2.839 -17.685 1.00 0.00 C ATOM 0 HA PRO A 19 18.556 -3.153 -14.903 1.00 0.00 H new ATOM 0 HB2 PRO A 19 19.641 -5.534 -15.834 1.00 0.00 H new ATOM 0 HB3 PRO A 19 18.324 -4.756 -16.689 1.00 0.00 H new ATOM 0 HG2 PRO A 19 21.276 -4.669 -17.276 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.937 -4.849 -18.392 1.00 0.00 H new ATOM 0 HD2 PRO A 19 21.183 -2.454 -18.033 1.00 0.00 H new ATOM 0 HD3 PRO A 19 19.477 -2.549 -18.424 1.00 0.00 H new ATOM 295 N LYS A 20 21.740 -3.225 -14.580 1.00 0.00 N ATOM 296 CA LYS A 20 22.818 -3.408 -13.616 1.00 0.00 C ATOM 297 C LYS A 20 22.963 -2.181 -12.722 1.00 0.00 C ATOM 298 O LYS A 20 23.467 -2.271 -11.604 1.00 0.00 O ATOM 299 CB LYS A 20 24.138 -3.682 -14.342 1.00 0.00 C ATOM 300 CG LYS A 20 24.156 -5.000 -15.095 1.00 0.00 C ATOM 301 CD LYS A 20 25.575 -5.451 -15.398 1.00 0.00 C ATOM 302 CE LYS A 20 25.591 -6.742 -16.201 1.00 0.00 C ATOM 303 NZ LYS A 20 24.826 -7.826 -15.524 1.00 0.00 N ATOM 0 H LYS A 20 22.017 -2.743 -15.435 1.00 0.00 H new ATOM 0 HA LYS A 20 22.570 -4.265 -12.990 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.333 -2.870 -15.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.950 -3.677 -13.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.649 -5.764 -14.505 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.600 -4.895 -16.027 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.095 -4.670 -15.953 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.119 -5.595 -14.465 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.167 -6.561 -17.189 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.622 -7.064 -16.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.026 -8.734 -15.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.110 -7.879 -14.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.808 -7.622 -15.584 1.00 0.00 H new ATOM 317 N GLY A 21 22.515 -1.033 -13.223 1.00 0.00 N ATOM 318 CA GLY A 21 22.603 0.195 -12.455 1.00 0.00 C ATOM 319 C GLY A 21 21.336 0.481 -11.672 1.00 0.00 C ATOM 320 O GLY A 21 20.398 -0.315 -11.684 1.00 0.00 O ATOM 0 H GLY A 21 22.093 -0.932 -14.146 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.445 0.130 -11.766 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.806 1.028 -13.129 1.00 0.00 H new ATOM 324 N SER A 22 21.310 1.621 -10.989 1.00 0.00 N ATOM 325 CA SER A 22 20.151 2.007 -10.192 1.00 0.00 C ATOM 326 C SER A 22 19.229 2.928 -10.985 1.00 0.00 C ATOM 327 O SER A 22 18.488 3.727 -10.412 1.00 0.00 O ATOM 328 CB SER A 22 20.600 2.702 -8.904 1.00 0.00 C ATOM 329 OG SER A 22 21.045 4.022 -9.165 1.00 0.00 O ATOM 0 H SER A 22 22.077 2.293 -10.971 1.00 0.00 H new ATOM 0 HA SER A 22 19.600 1.102 -9.935 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.774 2.727 -8.194 1.00 0.00 H new ATOM 0 HB3 SER A 22 21.403 2.130 -8.439 1.00 0.00 H new ATOM 0 HG SER A 22 20.290 4.642 -9.093 1.00 0.00 H new ATOM 335 N TYR A 23 19.281 2.811 -12.307 1.00 0.00 N ATOM 336 CA TYR A 23 18.453 3.634 -13.181 1.00 0.00 C ATOM 337 C TYR A 23 16.977 3.503 -12.815 1.00 0.00 C ATOM 338 O TYR A 23 16.366 4.442 -12.304 1.00 0.00 O ATOM 339 CB TYR A 23 18.664 3.235 -14.642 1.00 0.00 C ATOM 340 CG TYR A 23 17.829 4.036 -15.615 1.00 0.00 C ATOM 341 CD1 TYR A 23 17.726 3.658 -16.948 1.00 0.00 C ATOM 342 CD2 TYR A 23 17.143 5.172 -15.202 1.00 0.00 C ATOM 343 CE1 TYR A 23 16.964 4.387 -17.841 1.00 0.00 C ATOM 344 CE2 TYR A 23 16.378 5.906 -16.087 1.00 0.00 C ATOM 345 CZ TYR A 23 16.292 5.510 -17.406 1.00 0.00 C ATOM 346 OH TYR A 23 15.532 6.240 -18.291 1.00 0.00 O ATOM 0 H TYR A 23 19.888 2.154 -12.797 1.00 0.00 H new ATOM 0 HA TYR A 23 18.751 4.674 -13.048 1.00 0.00 H new ATOM 0 HB2 TYR A 23 19.717 3.356 -14.895 1.00 0.00 H new ATOM 0 HB3 TYR A 23 18.428 2.177 -14.759 1.00 0.00 H new ATOM 0 HD1 TYR A 23 18.251 2.779 -17.292 1.00 0.00 H new ATOM 0 HD2 TYR A 23 17.209 5.486 -14.171 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.895 4.079 -18.874 1.00 0.00 H new ATOM 0 HE2 TYR A 23 15.850 6.785 -15.749 1.00 0.00 H new ATOM 0 HH TYR A 23 15.124 6.999 -17.824 1.00 0.00 H new ATOM 356 N CYS A 24 16.411 2.330 -13.079 1.00 0.00 N ATOM 357 CA CYS A 24 15.008 2.073 -12.778 1.00 0.00 C ATOM 358 C CYS A 24 14.717 2.306 -11.298 1.00 0.00 C ATOM 359 O CYS A 24 13.649 2.795 -10.934 1.00 0.00 O ATOM 360 CB CYS A 24 14.636 0.640 -13.163 1.00 0.00 C ATOM 361 SG CYS A 24 12.884 0.225 -12.883 1.00 0.00 S ATOM 0 H CYS A 24 16.903 1.542 -13.501 1.00 0.00 H new ATOM 0 HA CYS A 24 14.404 2.767 -13.362 1.00 0.00 H new ATOM 0 HB2 CYS A 24 14.871 0.486 -14.216 1.00 0.00 H new ATOM 0 HB3 CYS A 24 15.257 -0.051 -12.593 1.00 0.00 H new ATOM 366 N ASN A 25 15.677 1.951 -10.449 1.00 0.00 N ATOM 367 CA ASN A 25 15.524 2.120 -9.009 1.00 0.00 C ATOM 368 C ASN A 25 15.254 3.580 -8.658 1.00 0.00 C ATOM 369 O ASN A 25 14.262 3.898 -8.002 1.00 0.00 O ATOM 370 CB ASN A 25 16.779 1.633 -8.282 1.00 0.00 C ATOM 371 CG ASN A 25 16.473 1.096 -6.897 1.00 0.00 C ATOM 372 OD1 ASN A 25 16.414 -0.116 -6.688 1.00 0.00 O ATOM 373 ND2 ASN A 25 16.276 1.998 -5.942 1.00 0.00 N ATOM 0 H ASN A 25 16.568 1.545 -10.734 1.00 0.00 H new ATOM 0 HA ASN A 25 14.670 1.524 -8.687 1.00 0.00 H new ATOM 0 HB2 ASN A 25 17.259 0.853 -8.873 1.00 0.00 H new ATOM 0 HB3 ASN A 25 17.491 2.455 -8.201 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.066 1.696 -4.991 1.00 0.00 H new ATOM 0 HD22 ASN A 25 16.335 2.993 -6.160 1.00 0.00 H new ATOM 380 N ASP A 26 16.142 4.463 -9.101 1.00 0.00 N ATOM 381 CA ASP A 26 16.000 5.890 -8.835 1.00 0.00 C ATOM 382 C ASP A 26 14.671 6.412 -9.374 1.00 0.00 C ATOM 383 O ASP A 26 13.901 7.043 -8.649 1.00 0.00 O ATOM 384 CB ASP A 26 17.159 6.666 -9.463 1.00 0.00 C ATOM 385 CG ASP A 26 18.417 6.610 -8.618 1.00 0.00 C ATOM 386 OD1 ASP A 26 18.296 6.508 -7.379 1.00 0.00 O ATOM 387 OD2 ASP A 26 19.522 6.668 -9.197 1.00 0.00 O ATOM 0 H ASP A 26 16.968 4.216 -9.646 1.00 0.00 H new ATOM 0 HA ASP A 26 16.018 6.037 -7.755 1.00 0.00 H new ATOM 0 HB2 ASP A 26 17.371 6.260 -10.452 1.00 0.00 H new ATOM 0 HB3 ASP A 26 16.864 7.706 -9.602 1.00 0.00 H new ATOM 392 N LEU A 27 14.410 6.147 -10.649 1.00 0.00 N ATOM 393 CA LEU A 27 13.175 6.591 -11.285 1.00 0.00 C ATOM 394 C LEU A 27 11.956 6.013 -10.573 1.00 0.00 C ATOM 395 O LEU A 27 10.933 6.682 -10.429 1.00 0.00 O ATOM 396 CB LEU A 27 13.161 6.179 -12.759 1.00 0.00 C ATOM 397 CG LEU A 27 11.788 5.870 -13.356 1.00 0.00 C ATOM 398 CD1 LEU A 27 10.866 7.073 -13.226 1.00 0.00 C ATOM 399 CD2 LEU A 27 11.921 5.453 -14.813 1.00 0.00 C ATOM 0 H LEU A 27 15.037 5.627 -11.263 1.00 0.00 H new ATOM 0 HA LEU A 27 13.131 7.678 -11.216 1.00 0.00 H new ATOM 0 HB2 LEU A 27 13.618 6.978 -13.343 1.00 0.00 H new ATOM 0 HB3 LEU A 27 13.792 5.298 -12.875 1.00 0.00 H new ATOM 0 HG LEU A 27 11.350 5.041 -12.800 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.893 6.834 -13.656 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.744 7.326 -12.173 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.299 7.922 -13.756 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.934 5.237 -15.221 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.380 6.261 -15.382 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.545 4.562 -14.881 1.00 0.00 H new ATOM 411 N CYS A 28 12.075 4.767 -10.125 1.00 0.00 N ATOM 412 CA CYS A 28 10.984 4.099 -9.425 1.00 0.00 C ATOM 413 C CYS A 28 10.689 4.787 -8.096 1.00 0.00 C ATOM 414 O CYS A 28 9.554 5.182 -7.826 1.00 0.00 O ATOM 415 CB CYS A 28 11.330 2.628 -9.185 1.00 0.00 C ATOM 416 SG CYS A 28 10.707 1.499 -10.471 1.00 0.00 S ATOM 0 H CYS A 28 12.916 4.200 -10.234 1.00 0.00 H new ATOM 0 HA CYS A 28 10.093 4.159 -10.050 1.00 0.00 H new ATOM 0 HB2 CYS A 28 12.413 2.526 -9.121 1.00 0.00 H new ATOM 0 HB3 CYS A 28 10.924 2.323 -8.221 1.00 0.00 H new ATOM 421 N THR A 29 11.719 4.929 -7.267 1.00 0.00 N ATOM 422 CA THR A 29 11.571 5.568 -5.966 1.00 0.00 C ATOM 423 C THR A 29 11.146 7.024 -6.114 1.00 0.00 C ATOM 424 O THR A 29 10.474 7.575 -5.242 1.00 0.00 O ATOM 425 CB THR A 29 12.881 5.507 -5.158 1.00 0.00 C ATOM 426 OG1 THR A 29 13.988 5.868 -5.991 1.00 0.00 O ATOM 427 CG2 THR A 29 13.102 4.113 -4.589 1.00 0.00 C ATOM 0 H THR A 29 12.665 4.610 -7.474 1.00 0.00 H new ATOM 0 HA THR A 29 10.797 5.019 -5.430 1.00 0.00 H new ATOM 0 HB THR A 29 12.804 6.212 -4.330 1.00 0.00 H new ATOM 0 HG1 THR A 29 14.191 5.130 -6.603 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.033 4.095 -4.023 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.272 3.852 -3.932 1.00 0.00 H new ATOM 0 HG23 THR A 29 13.159 3.392 -5.404 1.00 0.00 H new ATOM 435 N GLU A 30 11.541 7.642 -7.223 1.00 0.00 N ATOM 436 CA GLU A 30 11.200 9.035 -7.483 1.00 0.00 C ATOM 437 C GLU A 30 9.691 9.251 -7.400 1.00 0.00 C ATOM 438 O GLU A 30 9.223 10.377 -7.238 1.00 0.00 O ATOM 439 CB GLU A 30 11.711 9.459 -8.861 1.00 0.00 C ATOM 440 CG GLU A 30 11.730 10.965 -9.067 1.00 0.00 C ATOM 441 CD GLU A 30 12.620 11.679 -8.068 1.00 0.00 C ATOM 442 OE1 GLU A 30 12.139 11.983 -6.957 1.00 0.00 O ATOM 443 OE2 GLU A 30 13.797 11.933 -8.398 1.00 0.00 O ATOM 0 H GLU A 30 12.097 7.200 -7.955 1.00 0.00 H new ATOM 0 HA GLU A 30 11.680 9.648 -6.720 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.719 9.069 -9.001 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.084 9.004 -9.628 1.00 0.00 H new ATOM 0 HG2 GLU A 30 12.074 11.185 -10.077 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.714 11.352 -8.985 1.00 0.00 H new ATOM 450 N ASN A 31 8.937 8.162 -7.512 1.00 0.00 N ATOM 451 CA ASN A 31 7.482 8.231 -7.451 1.00 0.00 C ATOM 452 C ASN A 31 6.973 7.795 -6.080 1.00 0.00 C ATOM 453 O ASN A 31 5.815 7.408 -5.930 1.00 0.00 O ATOM 454 CB ASN A 31 6.862 7.353 -8.540 1.00 0.00 C ATOM 455 CG ASN A 31 7.223 7.823 -9.936 1.00 0.00 C ATOM 456 OD1 ASN A 31 6.358 8.245 -10.704 1.00 0.00 O ATOM 457 ND2 ASN A 31 8.506 7.752 -10.271 1.00 0.00 N ATOM 0 H ASN A 31 9.310 7.222 -7.645 1.00 0.00 H new ATOM 0 HA ASN A 31 7.186 9.267 -7.616 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.197 6.324 -8.408 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.778 7.352 -8.429 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.809 8.054 -11.197 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.189 7.395 -9.602 1.00 0.00 H new ATOM 464 N GLY A 32 7.849 7.862 -5.082 1.00 0.00 N ATOM 465 CA GLY A 32 7.470 7.471 -3.736 1.00 0.00 C ATOM 466 C GLY A 32 7.846 6.036 -3.422 1.00 0.00 C ATOM 467 O GLY A 32 7.809 5.618 -2.265 1.00 0.00 O ATOM 0 H GLY A 32 8.813 8.180 -5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.952 8.135 -3.019 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.394 7.597 -3.614 1.00 0.00 H new ATOM 471 N ALA A 33 8.206 5.281 -4.454 1.00 0.00 N ATOM 472 CA ALA A 33 8.590 3.885 -4.282 1.00 0.00 C ATOM 473 C ALA A 33 9.822 3.760 -3.393 1.00 0.00 C ATOM 474 O ALA A 33 10.633 4.683 -3.308 1.00 0.00 O ATOM 475 CB ALA A 33 8.844 3.237 -5.635 1.00 0.00 C ATOM 0 H ALA A 33 8.240 5.612 -5.418 1.00 0.00 H new ATOM 0 HA ALA A 33 7.767 3.365 -3.792 1.00 0.00 H new ATOM 0 HB1 ALA A 33 9.130 2.195 -5.491 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.937 3.285 -6.237 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.648 3.766 -6.147 1.00 0.00 H new ATOM 481 N GLU A 34 9.957 2.614 -2.733 1.00 0.00 N ATOM 482 CA GLU A 34 11.091 2.371 -1.850 1.00 0.00 C ATOM 483 C GLU A 34 12.287 1.838 -2.633 1.00 0.00 C ATOM 484 O GLU A 34 13.435 1.990 -2.215 1.00 0.00 O ATOM 485 CB GLU A 34 10.706 1.379 -0.750 1.00 0.00 C ATOM 486 CG GLU A 34 9.446 1.768 0.006 1.00 0.00 C ATOM 487 CD GLU A 34 9.038 0.729 1.032 1.00 0.00 C ATOM 488 OE1 GLU A 34 9.848 -0.181 1.309 1.00 0.00 O ATOM 489 OE2 GLU A 34 7.910 0.825 1.558 1.00 0.00 O ATOM 0 H GLU A 34 9.295 1.840 -2.793 1.00 0.00 H new ATOM 0 HA GLU A 34 11.372 3.320 -1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.564 0.394 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 34 11.532 1.294 -0.044 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.607 2.723 0.506 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.631 1.913 -0.703 1.00 0.00 H new ATOM 496 N SER A 35 12.009 1.214 -3.773 1.00 0.00 N ATOM 497 CA SER A 35 13.061 0.654 -4.614 1.00 0.00 C ATOM 498 C SER A 35 12.548 0.401 -6.029 1.00 0.00 C ATOM 499 O SER A 35 11.376 0.628 -6.326 1.00 0.00 O ATOM 500 CB SER A 35 13.587 -0.649 -4.010 1.00 0.00 C ATOM 501 OG SER A 35 14.469 -0.392 -2.931 1.00 0.00 O ATOM 0 H SER A 35 11.065 1.083 -4.136 1.00 0.00 H new ATOM 0 HA SER A 35 13.875 1.377 -4.665 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.751 -1.256 -3.663 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.104 -1.226 -4.777 1.00 0.00 H new ATOM 0 HG SER A 35 14.341 0.527 -2.616 1.00 0.00 H new ATOM 507 N GLY A 36 13.437 -0.070 -6.898 1.00 0.00 N ATOM 508 CA GLY A 36 13.057 -0.346 -8.272 1.00 0.00 C ATOM 509 C GLY A 36 14.182 -0.978 -9.068 1.00 0.00 C ATOM 510 O GLY A 36 15.353 -0.853 -8.709 1.00 0.00 O ATOM 0 H GLY A 36 14.413 -0.265 -6.676 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.192 -1.010 -8.280 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.751 0.582 -8.755 1.00 0.00 H new ATOM 514 N TYR A 37 13.826 -1.659 -10.152 1.00 0.00 N ATOM 515 CA TYR A 37 14.814 -2.316 -10.999 1.00 0.00 C ATOM 516 C TYR A 37 14.208 -2.698 -12.347 1.00 0.00 C ATOM 517 O TYR A 37 12.989 -2.672 -12.523 1.00 0.00 O ATOM 518 CB TYR A 37 15.365 -3.562 -10.304 1.00 0.00 C ATOM 519 CG TYR A 37 14.307 -4.592 -9.978 1.00 0.00 C ATOM 520 CD1 TYR A 37 13.784 -4.698 -8.695 1.00 0.00 C ATOM 521 CD2 TYR A 37 13.830 -5.460 -10.953 1.00 0.00 C ATOM 522 CE1 TYR A 37 12.817 -5.637 -8.393 1.00 0.00 C ATOM 523 CE2 TYR A 37 12.862 -6.401 -10.660 1.00 0.00 C ATOM 524 CZ TYR A 37 12.360 -6.486 -9.379 1.00 0.00 C ATOM 525 OH TYR A 37 11.397 -7.424 -9.082 1.00 0.00 O ATOM 0 H TYR A 37 12.861 -1.770 -10.464 1.00 0.00 H new ATOM 0 HA TYR A 37 15.630 -1.615 -11.173 1.00 0.00 H new ATOM 0 HB2 TYR A 37 16.121 -4.019 -10.942 1.00 0.00 H new ATOM 0 HB3 TYR A 37 15.865 -3.263 -9.383 1.00 0.00 H new ATOM 0 HD1 TYR A 37 14.140 -4.035 -7.920 1.00 0.00 H new ATOM 0 HD2 TYR A 37 14.223 -5.398 -11.957 1.00 0.00 H new ATOM 0 HE1 TYR A 37 12.421 -5.706 -7.391 1.00 0.00 H new ATOM 0 HE2 TYR A 37 12.501 -7.066 -11.430 1.00 0.00 H new ATOM 0 HH TYR A 37 10.516 -6.994 -9.065 1.00 0.00 H new ATOM 535 N CYS A 38 15.068 -3.053 -13.295 1.00 0.00 N ATOM 536 CA CYS A 38 14.620 -3.441 -14.628 1.00 0.00 C ATOM 537 C CYS A 38 14.022 -4.845 -14.613 1.00 0.00 C ATOM 538 O CYS A 38 14.670 -5.801 -14.190 1.00 0.00 O ATOM 539 CB CYS A 38 15.786 -3.381 -15.617 1.00 0.00 C ATOM 540 SG CYS A 38 15.277 -3.144 -17.351 1.00 0.00 S ATOM 0 H CYS A 38 16.079 -3.080 -13.166 1.00 0.00 H new ATOM 0 HA CYS A 38 13.848 -2.740 -14.944 1.00 0.00 H new ATOM 0 HB2 CYS A 38 16.451 -2.566 -15.330 1.00 0.00 H new ATOM 0 HB3 CYS A 38 16.361 -4.304 -15.541 1.00 0.00 H new ATOM 545 N GLN A 39 12.783 -4.959 -15.079 1.00 0.00 N ATOM 546 CA GLN A 39 12.097 -6.245 -15.119 1.00 0.00 C ATOM 547 C GLN A 39 12.036 -6.785 -16.544 1.00 0.00 C ATOM 548 O GLN A 39 11.443 -6.166 -17.428 1.00 0.00 O ATOM 549 CB GLN A 39 10.684 -6.112 -14.551 1.00 0.00 C ATOM 550 CG GLN A 39 9.930 -7.430 -14.478 1.00 0.00 C ATOM 551 CD GLN A 39 9.170 -7.597 -13.178 1.00 0.00 C ATOM 552 OE1 GLN A 39 7.938 -7.612 -13.162 1.00 0.00 O ATOM 553 NE2 GLN A 39 9.901 -7.723 -12.076 1.00 0.00 N ATOM 0 H GLN A 39 12.233 -4.177 -15.434 1.00 0.00 H new ATOM 0 HA GLN A 39 12.662 -6.948 -14.507 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.742 -5.681 -13.552 1.00 0.00 H new ATOM 0 HB3 GLN A 39 10.118 -5.413 -15.167 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.232 -7.491 -15.313 1.00 0.00 H new ATOM 0 HG3 GLN A 39 10.635 -8.254 -14.591 1.00 0.00 H new ATOM 0 HE21 GLN A 39 10.919 -7.705 -12.135 1.00 0.00 H new ATOM 0 HE22 GLN A 39 9.444 -7.838 -11.171 1.00 0.00 H new ATOM 562 N ILE A 40 12.654 -7.942 -16.760 1.00 0.00 N ATOM 563 CA ILE A 40 12.669 -8.565 -18.078 1.00 0.00 C ATOM 564 C ILE A 40 11.455 -9.466 -18.273 1.00 0.00 C ATOM 565 O ILE A 40 10.978 -9.650 -19.394 1.00 0.00 O ATOM 566 CB ILE A 40 13.949 -9.392 -18.295 1.00 0.00 C ATOM 567 CG1 ILE A 40 15.182 -8.581 -17.890 1.00 0.00 C ATOM 568 CG2 ILE A 40 14.054 -9.836 -19.747 1.00 0.00 C ATOM 569 CD1 ILE A 40 16.287 -8.607 -18.922 1.00 0.00 C ATOM 0 H ILE A 40 13.150 -8.466 -16.040 1.00 0.00 H new ATOM 0 HA ILE A 40 12.640 -7.758 -18.810 1.00 0.00 H new ATOM 0 HB ILE A 40 13.900 -10.281 -17.666 1.00 0.00 H new ATOM 0 HG12 ILE A 40 14.885 -7.547 -17.713 1.00 0.00 H new ATOM 0 HG13 ILE A 40 15.568 -8.968 -16.947 1.00 0.00 H new ATOM 0 HG21 ILE A 40 14.964 -10.420 -19.884 1.00 0.00 H new ATOM 0 HG22 ILE A 40 13.189 -10.447 -20.004 1.00 0.00 H new ATOM 0 HG23 ILE A 40 14.084 -8.959 -20.394 1.00 0.00 H new ATOM 0 HD11 ILE A 40 17.129 -8.012 -18.569 1.00 0.00 H new ATOM 0 HD12 ILE A 40 16.611 -9.635 -19.082 1.00 0.00 H new ATOM 0 HD13 ILE A 40 15.918 -8.193 -19.860 1.00 0.00 H new ATOM 581 N LEU A 41 10.957 -10.025 -17.176 1.00 0.00 N ATOM 582 CA LEU A 41 9.796 -10.907 -17.225 1.00 0.00 C ATOM 583 C LEU A 41 8.501 -10.102 -17.246 1.00 0.00 C ATOM 584 O LEU A 41 7.513 -10.480 -16.619 1.00 0.00 O ATOM 585 CB LEU A 41 9.800 -11.856 -16.026 1.00 0.00 C ATOM 586 CG LEU A 41 11.087 -12.652 -15.804 1.00 0.00 C ATOM 587 CD1 LEU A 41 11.162 -13.157 -14.371 1.00 0.00 C ATOM 588 CD2 LEU A 41 11.173 -13.811 -16.786 1.00 0.00 C ATOM 0 H LEU A 41 11.339 -9.883 -16.241 1.00 0.00 H new ATOM 0 HA LEU A 41 9.854 -11.492 -18.143 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.597 -11.274 -15.127 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.976 -12.560 -16.143 1.00 0.00 H new ATOM 0 HG LEU A 41 11.936 -11.991 -15.979 1.00 0.00 H new ATOM 0 HD11 LEU A 41 12.084 -13.721 -14.232 1.00 0.00 H new ATOM 0 HD12 LEU A 41 11.148 -12.310 -13.685 1.00 0.00 H new ATOM 0 HD13 LEU A 41 10.308 -13.803 -14.168 1.00 0.00 H new ATOM 0 HD21 LEU A 41 12.095 -14.366 -16.614 1.00 0.00 H new ATOM 0 HD22 LEU A 41 10.319 -14.473 -16.643 1.00 0.00 H new ATOM 0 HD23 LEU A 41 11.167 -13.425 -17.805 1.00 0.00 H new ATOM 600 N GLY A 42 8.513 -8.989 -17.975 1.00 0.00 N ATOM 601 CA GLY A 42 7.334 -8.149 -18.066 1.00 0.00 C ATOM 602 C GLY A 42 6.406 -8.572 -19.188 1.00 0.00 C ATOM 603 O GLY A 42 6.857 -8.921 -20.279 1.00 0.00 O ATOM 0 H GLY A 42 9.319 -8.655 -18.504 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.794 -8.182 -17.120 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.640 -7.114 -18.222 1.00 0.00 H new ATOM 607 N LYS A 43 5.105 -8.543 -18.920 1.00 0.00 N ATOM 608 CA LYS A 43 4.110 -8.927 -19.914 1.00 0.00 C ATOM 609 C LYS A 43 4.301 -8.141 -21.207 1.00 0.00 C ATOM 610 O LYS A 43 3.912 -8.593 -22.284 1.00 0.00 O ATOM 611 CB LYS A 43 2.699 -8.696 -19.369 1.00 0.00 C ATOM 612 CG LYS A 43 2.362 -9.561 -18.167 1.00 0.00 C ATOM 613 CD LYS A 43 1.147 -9.033 -17.422 1.00 0.00 C ATOM 614 CE LYS A 43 1.048 -9.627 -16.025 1.00 0.00 C ATOM 615 NZ LYS A 43 2.083 -9.069 -15.111 1.00 0.00 N ATOM 0 H LYS A 43 4.715 -8.257 -18.022 1.00 0.00 H new ATOM 0 HA LYS A 43 4.240 -9.987 -20.131 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.593 -7.647 -19.092 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.976 -8.892 -20.161 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.173 -10.583 -18.495 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.217 -9.596 -17.492 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.205 -7.947 -17.353 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.243 -9.269 -17.984 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.057 -9.429 -15.616 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.159 -10.710 -16.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.843 -9.309 -14.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.011 -9.473 -15.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.118 -8.035 -15.217 1.00 0.00 H new ATOM 629 N TYR A 44 4.904 -6.962 -21.094 1.00 0.00 N ATOM 630 CA TYR A 44 5.147 -6.113 -22.254 1.00 0.00 C ATOM 631 C TYR A 44 6.642 -5.976 -22.526 1.00 0.00 C ATOM 632 O TYR A 44 7.087 -5.003 -23.133 1.00 0.00 O ATOM 633 CB TYR A 44 4.527 -4.731 -22.039 1.00 0.00 C ATOM 634 CG TYR A 44 3.302 -4.748 -21.153 1.00 0.00 C ATOM 635 CD1 TYR A 44 2.027 -4.822 -21.700 1.00 0.00 C ATOM 636 CD2 TYR A 44 3.419 -4.690 -19.770 1.00 0.00 C ATOM 637 CE1 TYR A 44 0.904 -4.837 -20.896 1.00 0.00 C ATOM 638 CE2 TYR A 44 2.302 -4.706 -18.958 1.00 0.00 C ATOM 639 CZ TYR A 44 1.047 -4.779 -19.525 1.00 0.00 C ATOM 640 OH TYR A 44 -0.069 -4.794 -18.719 1.00 0.00 O ATOM 0 H TYR A 44 5.233 -6.573 -20.210 1.00 0.00 H new ATOM 0 HA TYR A 44 4.681 -6.582 -23.120 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.275 -4.071 -21.598 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.259 -4.308 -23.007 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.912 -4.869 -22.773 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.400 -4.631 -19.322 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.080 -4.894 -21.338 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.411 -4.662 -17.884 1.00 0.00 H new ATOM 0 HH TYR A 44 0.205 -4.748 -17.779 1.00 0.00 H new ATOM 650 N GLY A 45 7.412 -6.960 -22.072 1.00 0.00 N ATOM 651 CA GLY A 45 8.849 -6.932 -22.276 1.00 0.00 C ATOM 652 C GLY A 45 9.589 -6.331 -21.098 1.00 0.00 C ATOM 653 O GLY A 45 9.272 -6.618 -19.944 1.00 0.00 O ATOM 0 H GLY A 45 7.067 -7.776 -21.567 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.208 -7.947 -22.448 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.074 -6.357 -23.174 1.00 0.00 H new ATOM 657 N ASN A 46 10.580 -5.494 -21.388 1.00 0.00 N ATOM 658 CA ASN A 46 11.370 -4.853 -20.344 1.00 0.00 C ATOM 659 C ASN A 46 10.694 -3.575 -19.857 1.00 0.00 C ATOM 660 O ASN A 46 10.607 -2.589 -20.589 1.00 0.00 O ATOM 661 CB ASN A 46 12.775 -4.534 -20.860 1.00 0.00 C ATOM 662 CG ASN A 46 13.700 -5.734 -20.796 1.00 0.00 C ATOM 663 OD1 ASN A 46 14.020 -6.170 -19.583 1.00 0.00 O flip ATOM 664 ND2 ASN A 46 14.122 -6.263 -21.825 1.00 0.00 N flip ATOM 0 H ASN A 46 10.855 -5.244 -22.338 1.00 0.00 H new ATOM 0 HA ASN A 46 11.446 -5.545 -19.506 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.710 -4.183 -21.890 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.199 -3.720 -20.272 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.850 -5.895 -22.736 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.743 -7.070 -21.766 1.00 0.00 H new ATOM 671 N ALA A 47 10.216 -3.599 -18.617 1.00 0.00 N ATOM 672 CA ALA A 47 9.550 -2.443 -18.032 1.00 0.00 C ATOM 673 C ALA A 47 10.117 -2.122 -16.653 1.00 0.00 C ATOM 674 O ALA A 47 10.498 -3.021 -15.902 1.00 0.00 O ATOM 675 CB ALA A 47 8.051 -2.685 -17.945 1.00 0.00 C ATOM 0 H ALA A 47 10.278 -4.408 -17.998 1.00 0.00 H new ATOM 0 HA ALA A 47 9.731 -1.585 -18.679 1.00 0.00 H new ATOM 0 HB1 ALA A 47 7.567 -1.813 -17.506 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.652 -2.857 -18.944 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.859 -3.559 -17.322 1.00 0.00 H new ATOM 681 N CYS A 48 10.171 -0.836 -16.325 1.00 0.00 N ATOM 682 CA CYS A 48 10.692 -0.396 -15.036 1.00 0.00 C ATOM 683 C CYS A 48 9.799 -0.875 -13.896 1.00 0.00 C ATOM 684 O CYS A 48 8.674 -0.403 -13.734 1.00 0.00 O ATOM 685 CB CYS A 48 10.807 1.129 -15.003 1.00 0.00 C ATOM 686 SG CYS A 48 11.793 1.771 -13.612 1.00 0.00 S ATOM 0 H CYS A 48 9.860 -0.079 -16.934 1.00 0.00 H new ATOM 0 HA CYS A 48 11.683 -0.831 -14.905 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.253 1.469 -15.938 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.806 1.557 -14.953 1.00 0.00 H new ATOM 691 N TRP A 49 10.309 -1.815 -13.108 1.00 0.00 N ATOM 692 CA TRP A 49 9.558 -2.358 -11.982 1.00 0.00 C ATOM 693 C TRP A 49 9.914 -1.633 -10.689 1.00 0.00 C ATOM 694 O TRP A 49 11.087 -1.517 -10.334 1.00 0.00 O ATOM 695 CB TRP A 49 9.833 -3.856 -11.834 1.00 0.00 C ATOM 696 CG TRP A 49 9.107 -4.482 -10.681 1.00 0.00 C ATOM 697 CD1 TRP A 49 9.520 -4.527 -9.380 1.00 0.00 C ATOM 698 CD2 TRP A 49 7.844 -5.153 -10.727 1.00 0.00 C ATOM 699 NE1 TRP A 49 8.589 -5.187 -8.614 1.00 0.00 N ATOM 700 CE2 TRP A 49 7.551 -5.579 -9.417 1.00 0.00 C ATOM 701 CE3 TRP A 49 6.930 -5.434 -11.746 1.00 0.00 C ATOM 702 CZ2 TRP A 49 6.384 -6.271 -9.103 1.00 0.00 C ATOM 703 CZ3 TRP A 49 5.773 -6.121 -11.433 1.00 0.00 C ATOM 704 CH2 TRP A 49 5.508 -6.533 -10.120 1.00 0.00 C ATOM 0 H TRP A 49 11.239 -2.217 -13.228 1.00 0.00 H new ATOM 0 HA TRP A 49 8.497 -2.208 -12.180 1.00 0.00 H new ATOM 0 HB2 TRP A 49 9.545 -4.364 -12.754 1.00 0.00 H new ATOM 0 HB3 TRP A 49 10.904 -4.011 -11.707 1.00 0.00 H new ATOM 0 HD1 TRP A 49 10.442 -4.106 -9.008 1.00 0.00 H new ATOM 0 HE1 TRP A 49 8.660 -5.357 -7.611 1.00 0.00 H new ATOM 0 HE3 TRP A 49 7.125 -5.120 -12.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 6.178 -6.590 -8.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 5.061 -6.344 -12.213 1.00 0.00 H new ATOM 0 HH2 TRP A 49 4.594 -7.068 -9.907 1.00 0.00 H new ATOM 715 N CYS A 50 8.895 -1.147 -9.988 1.00 0.00 N ATOM 716 CA CYS A 50 9.101 -0.432 -8.734 1.00 0.00 C ATOM 717 C CYS A 50 8.644 -1.275 -7.547 1.00 0.00 C ATOM 718 O CYS A 50 7.627 -1.966 -7.618 1.00 0.00 O ATOM 719 CB CYS A 50 8.344 0.897 -8.751 1.00 0.00 C ATOM 720 SG CYS A 50 8.638 1.901 -10.243 1.00 0.00 S ATOM 0 H CYS A 50 7.918 -1.235 -10.267 1.00 0.00 H new ATOM 0 HA CYS A 50 10.168 -0.234 -8.628 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.276 0.696 -8.666 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.630 1.477 -7.874 1.00 0.00 H new ATOM 725 N ILE A 51 9.402 -1.212 -6.458 1.00 0.00 N ATOM 726 CA ILE A 51 9.074 -1.968 -5.255 1.00 0.00 C ATOM 727 C ILE A 51 8.570 -1.048 -4.148 1.00 0.00 C ATOM 728 O ILE A 51 9.188 -0.028 -3.846 1.00 0.00 O ATOM 729 CB ILE A 51 10.291 -2.756 -4.737 1.00 0.00 C ATOM 730 CG1 ILE A 51 10.779 -3.742 -5.801 1.00 0.00 C ATOM 731 CG2 ILE A 51 9.940 -3.488 -3.450 1.00 0.00 C ATOM 732 CD1 ILE A 51 10.070 -5.078 -5.757 1.00 0.00 C ATOM 0 H ILE A 51 10.247 -0.646 -6.383 1.00 0.00 H new ATOM 0 HA ILE A 51 8.286 -2.670 -5.528 1.00 0.00 H new ATOM 0 HB ILE A 51 11.096 -2.053 -4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 51 10.640 -3.298 -6.787 1.00 0.00 H new ATOM 0 HG13 ILE A 51 11.849 -3.903 -5.672 1.00 0.00 H new ATOM 0 HG21 ILE A 51 10.811 -4.040 -3.097 1.00 0.00 H new ATOM 0 HG22 ILE A 51 9.636 -2.766 -2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.121 -4.183 -3.638 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.466 -5.726 -6.539 1.00 0.00 H new ATOM 0 HD12 ILE A 51 10.230 -5.543 -4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 51 9.002 -4.929 -5.917 1.00 0.00 H new ATOM 744 N GLN A 52 7.444 -1.418 -3.547 1.00 0.00 N ATOM 745 CA GLN A 52 6.857 -0.626 -2.472 1.00 0.00 C ATOM 746 C GLN A 52 6.344 0.711 -2.998 1.00 0.00 C ATOM 747 O GLN A 52 6.544 1.753 -2.373 1.00 0.00 O ATOM 748 CB GLN A 52 7.884 -0.391 -1.364 1.00 0.00 C ATOM 749 CG GLN A 52 8.486 -1.673 -0.810 1.00 0.00 C ATOM 750 CD GLN A 52 7.780 -2.155 0.442 1.00 0.00 C ATOM 751 OE1 GLN A 52 6.599 -2.738 0.269 1.00 0.00 O flip ATOM 752 NE2 GLN A 52 8.290 -2.005 1.553 1.00 0.00 N flip ATOM 0 H GLN A 52 6.920 -2.260 -3.786 1.00 0.00 H new ATOM 0 HA GLN A 52 6.014 -1.183 -2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.685 0.239 -1.750 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.410 0.159 -0.551 1.00 0.00 H new ATOM 0 HG2 GLN A 52 8.439 -2.451 -1.572 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.540 -1.508 -0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 52 9.200 -1.551 1.640 1.00 0.00 H new ATOM 0 HE22 GLN A 52 7.803 -2.334 2.386 1.00 0.00 H new ATOM 761 N LEU A 53 5.684 0.673 -4.150 1.00 0.00 N ATOM 762 CA LEU A 53 5.143 1.882 -4.761 1.00 0.00 C ATOM 763 C LEU A 53 3.761 2.204 -4.202 1.00 0.00 C ATOM 764 O LEU A 53 2.905 1.330 -4.054 1.00 0.00 O ATOM 765 CB LEU A 53 5.065 1.719 -6.280 1.00 0.00 C ATOM 766 CG LEU A 53 4.939 3.011 -7.089 1.00 0.00 C ATOM 767 CD1 LEU A 53 6.209 3.839 -6.972 1.00 0.00 C ATOM 768 CD2 LEU A 53 4.636 2.699 -8.547 1.00 0.00 C ATOM 0 H LEU A 53 5.511 -0.181 -4.680 1.00 0.00 H new ATOM 0 HA LEU A 53 5.812 2.709 -4.524 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.957 1.190 -6.615 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.211 1.083 -6.514 1.00 0.00 H new ATOM 0 HG LEU A 53 4.112 3.593 -6.683 1.00 0.00 H new ATOM 0 HD11 LEU A 53 6.101 4.754 -7.554 1.00 0.00 H new ATOM 0 HD12 LEU A 53 6.383 4.092 -5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.054 3.265 -7.352 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.550 3.630 -9.108 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.442 2.097 -8.965 1.00 0.00 H new ATOM 0 HD23 LEU A 53 3.699 2.147 -8.614 1.00 0.00 H new ATOM 780 N PRO A 54 3.534 3.487 -3.883 1.00 0.00 N ATOM 781 CA PRO A 54 2.256 3.953 -3.337 1.00 0.00 C ATOM 782 C PRO A 54 1.135 3.910 -4.370 1.00 0.00 C ATOM 783 O PRO A 54 1.362 4.138 -5.558 1.00 0.00 O ATOM 784 CB PRO A 54 2.552 5.399 -2.929 1.00 0.00 C ATOM 785 CG PRO A 54 3.682 5.816 -3.805 1.00 0.00 C ATOM 786 CD PRO A 54 4.509 4.581 -4.032 1.00 0.00 C ATOM 0 HA PRO A 54 1.910 3.326 -2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 54 1.681 6.038 -3.075 1.00 0.00 H new ATOM 0 HB3 PRO A 54 2.823 5.466 -1.875 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.315 6.219 -4.749 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.273 6.600 -3.332 1.00 0.00 H new ATOM 0 HD2 PRO A 54 4.967 4.580 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 54 5.318 4.500 -3.306 1.00 0.00 H new ATOM 794 N ASP A 55 -0.076 3.615 -3.909 1.00 0.00 N ATOM 795 CA ASP A 55 -1.234 3.543 -4.792 1.00 0.00 C ATOM 796 C ASP A 55 -1.492 4.890 -5.461 1.00 0.00 C ATOM 797 O ASP A 55 -2.319 4.997 -6.365 1.00 0.00 O ATOM 798 CB ASP A 55 -2.472 3.102 -4.010 1.00 0.00 C ATOM 799 CG ASP A 55 -2.569 1.595 -3.882 1.00 0.00 C ATOM 800 OD1 ASP A 55 -3.395 0.990 -4.598 1.00 0.00 O ATOM 801 OD2 ASP A 55 -1.819 1.020 -3.066 1.00 0.00 O ATOM 0 H ASP A 55 -0.281 3.422 -2.929 1.00 0.00 H new ATOM 0 HA ASP A 55 -1.023 2.807 -5.568 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.448 3.547 -3.015 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.366 3.480 -4.507 1.00 0.00 H new ATOM 806 N ASN A 56 -0.778 5.916 -5.008 1.00 0.00 N ATOM 807 CA ASN A 56 -0.932 7.257 -5.561 1.00 0.00 C ATOM 808 C ASN A 56 -0.270 7.359 -6.932 1.00 0.00 C ATOM 809 O ASN A 56 -0.644 8.196 -7.753 1.00 0.00 O ATOM 810 CB ASN A 56 -0.328 8.294 -4.612 1.00 0.00 C ATOM 811 CG ASN A 56 -1.255 8.635 -3.461 1.00 0.00 C ATOM 812 OD1 ASN A 56 -2.395 8.172 -3.410 1.00 0.00 O ATOM 813 ND2 ASN A 56 -0.768 9.447 -2.530 1.00 0.00 N ATOM 0 H ASN A 56 -0.088 5.844 -4.260 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.997 7.456 -5.676 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.614 7.915 -4.216 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.097 9.202 -5.170 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.345 9.711 -1.731 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.183 9.807 -2.614 1.00 0.00 H new ATOM 820 N VAL A 57 0.715 6.500 -7.173 1.00 0.00 N ATOM 821 CA VAL A 57 1.428 6.491 -8.445 1.00 0.00 C ATOM 822 C VAL A 57 0.761 5.550 -9.442 1.00 0.00 C ATOM 823 O VAL A 57 0.370 4.431 -9.111 1.00 0.00 O ATOM 824 CB VAL A 57 2.898 6.070 -8.261 1.00 0.00 C ATOM 825 CG1 VAL A 57 3.696 6.350 -9.526 1.00 0.00 C ATOM 826 CG2 VAL A 57 3.511 6.783 -7.065 1.00 0.00 C ATOM 0 H VAL A 57 1.038 5.801 -6.504 1.00 0.00 H new ATOM 0 HA VAL A 57 1.396 7.509 -8.834 1.00 0.00 H new ATOM 0 HB VAL A 57 2.929 4.997 -8.070 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.732 6.046 -9.377 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.269 5.789 -10.357 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.659 7.416 -9.751 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.550 6.473 -6.950 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.469 7.861 -7.223 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.954 6.526 -6.164 1.00 0.00 H new ATOM 836 N PRO A 58 0.629 6.012 -10.694 1.00 0.00 N ATOM 837 CA PRO A 58 0.011 5.227 -11.766 1.00 0.00 C ATOM 838 C PRO A 58 0.874 4.043 -12.190 1.00 0.00 C ATOM 839 O PRO A 58 2.103 4.119 -12.164 1.00 0.00 O ATOM 840 CB PRO A 58 -0.118 6.232 -12.914 1.00 0.00 C ATOM 841 CG PRO A 58 0.949 7.240 -12.655 1.00 0.00 C ATOM 842 CD PRO A 58 1.074 7.336 -11.160 1.00 0.00 C ATOM 0 HA PRO A 58 -0.938 4.790 -11.455 1.00 0.00 H new ATOM 0 HB2 PRO A 58 0.020 5.749 -13.881 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -1.105 6.694 -12.927 1.00 0.00 H new ATOM 0 HG2 PRO A 58 1.893 6.934 -13.107 1.00 0.00 H new ATOM 0 HG3 PRO A 58 0.687 8.206 -13.087 1.00 0.00 H new ATOM 0 HD2 PRO A 58 2.099 7.545 -10.855 1.00 0.00 H new ATOM 0 HD3 PRO A 58 0.452 8.134 -10.755 1.00 0.00 H new ATOM 850 N ILE A 59 0.224 2.952 -12.579 1.00 0.00 N ATOM 851 CA ILE A 59 0.933 1.753 -13.009 1.00 0.00 C ATOM 852 C ILE A 59 0.505 1.335 -14.412 1.00 0.00 C ATOM 853 O ILE A 59 -0.560 1.726 -14.889 1.00 0.00 O ATOM 854 CB ILE A 59 0.694 0.579 -12.041 1.00 0.00 C ATOM 855 CG1 ILE A 59 -0.799 0.436 -11.737 1.00 0.00 C ATOM 856 CG2 ILE A 59 1.484 0.783 -10.757 1.00 0.00 C ATOM 857 CD1 ILE A 59 -1.174 -0.919 -11.178 1.00 0.00 C ATOM 0 H ILE A 59 -0.793 2.873 -12.605 1.00 0.00 H new ATOM 0 HA ILE A 59 1.995 1.999 -13.013 1.00 0.00 H new ATOM 0 HB ILE A 59 1.039 -0.340 -12.515 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -1.092 1.208 -11.025 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.366 0.613 -12.651 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.305 -0.055 -10.083 1.00 0.00 H new ATOM 0 HG22 ILE A 59 2.547 0.841 -10.989 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.166 1.709 -10.278 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -2.247 -0.949 -10.986 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.912 -1.695 -11.898 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.634 -1.091 -10.247 1.00 0.00 H new ATOM 869 N ARG A 60 1.342 0.537 -15.067 1.00 0.00 N ATOM 870 CA ARG A 60 1.050 0.064 -16.415 1.00 0.00 C ATOM 871 C ARG A 60 -0.183 -0.834 -16.421 1.00 0.00 C ATOM 872 O ARG A 60 -0.156 -1.946 -15.893 1.00 0.00 O ATOM 873 CB ARG A 60 2.250 -0.695 -16.983 1.00 0.00 C ATOM 874 CG ARG A 60 1.869 -1.790 -17.965 1.00 0.00 C ATOM 875 CD ARG A 60 1.011 -1.248 -19.098 1.00 0.00 C ATOM 876 NE ARG A 60 1.803 -0.514 -20.081 1.00 0.00 N ATOM 877 CZ ARG A 60 1.468 -0.404 -21.361 1.00 0.00 C ATOM 878 NH1 ARG A 60 0.361 -0.979 -21.812 1.00 0.00 N ATOM 879 NH2 ARG A 60 2.240 0.282 -22.194 1.00 0.00 N ATOM 0 H ARG A 60 2.228 0.204 -14.686 1.00 0.00 H new ATOM 0 HA ARG A 60 0.848 0.933 -17.042 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.914 0.012 -17.480 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.813 -1.136 -16.160 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.772 -2.243 -18.375 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.327 -2.578 -17.441 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.497 -2.073 -19.590 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.242 -0.592 -18.689 1.00 0.00 H new ATOM 0 HE ARG A 60 2.661 -0.061 -19.767 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.235 -1.507 -21.175 1.00 0.00 H new ATOM 0 HH12 ARG A 60 0.106 -0.893 -22.796 1.00 0.00 H new ATOM 0 HH21 ARG A 60 3.092 0.726 -21.851 1.00 0.00 H new ATOM 0 HH22 ARG A 60 1.981 0.366 -23.177 1.00 0.00 H new ATOM 893 N ILE A 61 -1.263 -0.344 -17.021 1.00 0.00 N ATOM 894 CA ILE A 61 -2.505 -1.102 -17.097 1.00 0.00 C ATOM 895 C ILE A 61 -2.790 -1.549 -18.526 1.00 0.00 C ATOM 896 O ILE A 61 -2.241 -1.016 -19.491 1.00 0.00 O ATOM 897 CB ILE A 61 -3.699 -0.279 -16.580 1.00 0.00 C ATOM 898 CG1 ILE A 61 -3.454 1.214 -16.807 1.00 0.00 C ATOM 899 CG2 ILE A 61 -3.940 -0.564 -15.105 1.00 0.00 C ATOM 900 CD1 ILE A 61 -4.725 2.028 -16.903 1.00 0.00 C ATOM 0 H ILE A 61 -1.302 0.575 -17.462 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.378 -1.980 -16.463 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.590 -0.570 -17.136 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -2.845 1.602 -15.991 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -2.879 1.344 -17.724 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -4.787 0.025 -14.754 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.154 -1.624 -14.970 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -3.051 -0.298 -14.533 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.474 3.076 -17.064 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -5.326 1.667 -17.737 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -5.292 1.928 -15.977 1.00 0.00 H new ATOM 912 N PRO A 62 -3.672 -2.550 -18.669 1.00 0.00 N ATOM 913 CA PRO A 62 -4.053 -3.089 -19.978 1.00 0.00 C ATOM 914 C PRO A 62 -4.890 -2.106 -20.788 1.00 0.00 C ATOM 915 O PRO A 62 -6.083 -2.319 -21.001 1.00 0.00 O ATOM 916 CB PRO A 62 -4.878 -4.329 -19.624 1.00 0.00 C ATOM 917 CG PRO A 62 -5.415 -4.051 -18.262 1.00 0.00 C ATOM 918 CD PRO A 62 -4.365 -3.232 -17.563 1.00 0.00 C ATOM 0 HA PRO A 62 -3.184 -3.302 -20.600 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -5.683 -4.487 -20.342 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.263 -5.229 -19.631 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.359 -3.510 -18.318 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.610 -4.978 -17.723 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -4.808 -2.520 -16.867 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -3.684 -3.859 -16.988 1.00 0.00 H new ATOM 926 N GLY A 63 -4.256 -1.027 -21.239 1.00 0.00 N ATOM 927 CA GLY A 63 -4.958 -0.027 -22.022 1.00 0.00 C ATOM 928 C GLY A 63 -4.082 0.591 -23.094 1.00 0.00 C ATOM 929 O GLY A 63 -2.963 0.136 -23.330 1.00 0.00 O ATOM 0 H GLY A 63 -3.269 -0.828 -21.076 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -5.831 -0.483 -22.489 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -5.324 0.757 -21.360 1.00 0.00 H new ATOM 933 N LYS A 64 -4.592 1.630 -23.747 1.00 0.00 N ATOM 934 CA LYS A 64 -3.850 2.311 -24.800 1.00 0.00 C ATOM 935 C LYS A 64 -2.927 3.375 -24.214 1.00 0.00 C ATOM 936 O LYS A 64 -3.346 4.191 -23.392 1.00 0.00 O ATOM 937 CB LYS A 64 -4.815 2.953 -25.799 1.00 0.00 C ATOM 938 CG LYS A 64 -5.971 3.687 -25.143 1.00 0.00 C ATOM 939 CD LYS A 64 -6.536 4.765 -26.052 1.00 0.00 C ATOM 940 CE LYS A 64 -7.368 4.166 -27.176 1.00 0.00 C ATOM 941 NZ LYS A 64 -7.568 5.131 -28.293 1.00 0.00 N ATOM 0 H LYS A 64 -5.517 2.019 -23.565 1.00 0.00 H new ATOM 0 HA LYS A 64 -3.240 1.570 -25.317 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.262 3.651 -26.428 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.213 2.179 -26.456 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -6.757 2.976 -24.889 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.634 4.137 -24.209 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -7.151 5.450 -25.468 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.720 5.351 -26.474 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.876 3.270 -27.554 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.337 3.857 -26.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.139 4.685 -29.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.060 5.976 -27.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.644 5.407 -28.683 1.00 0.00 H new ATOM 955 N CYS A 65 -1.669 3.361 -24.642 1.00 0.00 N ATOM 956 CA CYS A 65 -0.686 4.325 -24.161 1.00 0.00 C ATOM 957 C CYS A 65 -0.652 5.560 -25.057 1.00 0.00 C ATOM 958 O CYS A 65 -0.749 5.456 -26.280 1.00 0.00 O ATOM 959 CB CYS A 65 0.702 3.684 -24.104 1.00 0.00 C ATOM 960 SG CYS A 65 2.076 4.871 -24.252 1.00 0.00 S ATOM 0 H CYS A 65 -1.306 2.692 -25.321 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.978 4.634 -23.157 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.803 3.144 -23.163 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.784 2.948 -24.904 1.00 0.00 H new ATOM 965 N HIS A 66 -0.513 6.729 -24.439 1.00 0.00 N ATOM 966 CA HIS A 66 -0.465 7.984 -25.180 1.00 0.00 C ATOM 967 C HIS A 66 0.291 9.051 -24.392 1.00 0.00 C ATOM 968 O HIS A 66 -0.242 9.630 -23.445 1.00 0.00 O ATOM 969 CB HIS A 66 -1.880 8.471 -25.492 1.00 0.00 C ATOM 970 CG HIS A 66 -2.650 8.892 -24.278 1.00 0.00 C ATOM 971 ND1 HIS A 66 -2.653 10.185 -23.800 1.00 0.00 N ATOM 972 CD2 HIS A 66 -3.447 8.182 -23.446 1.00 0.00 C ATOM 973 CE1 HIS A 66 -3.417 10.252 -22.724 1.00 0.00 C ATOM 974 NE2 HIS A 66 -3.912 9.050 -22.489 1.00 0.00 N ATOM 0 H HIS A 66 -0.432 6.833 -23.428 1.00 0.00 H new ATOM 0 HA HIS A 66 0.064 7.805 -26.116 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -1.822 9.311 -26.185 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -2.425 7.676 -26.000 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.675 7.129 -23.521 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.605 11.139 -22.137 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -4.538 8.806 -21.721 1.00 0.00 H new TER 982 HIS A 66