USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 426 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 25 TYR OH : rot 180:sc= -1.95! USER MOD Set 1.2: A 29 THR OG1 : rot 130:sc= 1.18 USER MOD Set 1.3: A 31 THR OG1 : rot 83:sc= 1.24 USER MOD Single : A 1 ARG N :NH3+ 166:sc= 0 (180deg=-0.285) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.343 K(o=0.34,f=-6.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.62! K(o=-1.6!,f=-0.098) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -4.9! K(o=-4.9!,f=-1.3) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -93:sc= 0.106 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -110:sc= -0.469 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -5.95 K(o=-6,f=-1.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.0758 X(o=-0.076,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.603 3.952 11.398 1.00 0.00 N ATOM 2 CA ARG A 1 9.650 3.639 10.305 1.00 0.00 C ATOM 3 C ARG A 1 10.286 2.749 9.248 1.00 0.00 C ATOM 4 O ARG A 1 11.371 3.045 8.737 1.00 0.00 O ATOM 5 CB ARG A 1 9.147 4.931 9.664 1.00 0.00 C ATOM 6 CG ARG A 1 10.221 5.978 9.528 1.00 0.00 C ATOM 7 CD ARG A 1 9.815 7.087 8.572 1.00 0.00 C ATOM 8 NE ARG A 1 9.827 6.636 7.182 1.00 0.00 N ATOM 9 CZ ARG A 1 9.593 7.438 6.149 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.205 8.685 6.350 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.734 6.988 4.914 1.00 0.00 N ATOM 0 H1 ARG A 1 10.230 4.737 11.970 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.728 3.114 12.000 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.520 4.226 10.991 1.00 0.00 H new ATOM 0 HA ARG A 1 8.810 3.097 10.739 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.740 4.706 8.678 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.330 5.333 10.263 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.438 6.405 10.507 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.140 5.511 9.173 1.00 0.00 H new ATOM 0 HD2 ARG A 1 8.818 7.443 8.830 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.494 7.932 8.686 1.00 0.00 H new ATOM 0 HE ARG A 1 10.026 5.653 6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.084 9.035 7.301 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.026 9.298 5.555 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.023 6.023 4.753 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.554 7.606 4.122 1.00 0.00 H new ATOM 27 N ILE A 2 9.604 1.661 8.919 1.00 0.00 N ATOM 28 CA ILE A 2 10.095 0.729 7.917 1.00 0.00 C ATOM 29 C ILE A 2 10.013 1.342 6.519 1.00 0.00 C ATOM 30 O ILE A 2 9.242 2.273 6.271 1.00 0.00 O ATOM 31 CB ILE A 2 9.305 -0.614 7.937 1.00 0.00 C ATOM 32 CG1 ILE A 2 7.801 -0.334 7.829 1.00 0.00 C ATOM 33 CG2 ILE A 2 9.587 -1.448 9.212 1.00 0.00 C ATOM 34 CD1 ILE A 2 6.953 -1.587 7.804 1.00 0.00 C ATOM 0 H ILE A 2 8.708 1.403 9.333 1.00 0.00 H new ATOM 0 HA ILE A 2 11.136 0.520 8.163 1.00 0.00 H new ATOM 0 HB ILE A 2 9.642 -1.199 7.082 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.494 0.286 8.671 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.611 0.242 6.923 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.012 -2.373 9.176 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.650 -1.683 9.265 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.297 -0.875 10.093 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.901 -1.313 7.726 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.233 -2.199 6.946 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.114 -2.153 8.721 1.00 0.00 H new ATOM 46 N PRO A 3 10.836 0.837 5.593 1.00 0.00 N ATOM 47 CA PRO A 3 10.899 1.328 4.227 1.00 0.00 C ATOM 48 C PRO A 3 9.940 0.617 3.273 1.00 0.00 C ATOM 49 O PRO A 3 9.697 -0.586 3.395 1.00 0.00 O ATOM 50 CB PRO A 3 12.357 1.039 3.827 1.00 0.00 C ATOM 51 CG PRO A 3 12.939 0.186 4.917 1.00 0.00 C ATOM 52 CD PRO A 3 11.801 -0.239 5.803 1.00 0.00 C ATOM 0 HA PRO A 3 10.607 2.376 4.168 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.401 0.525 2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.920 1.966 3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.445 -0.683 4.497 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.683 0.743 5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 3 11.399 -1.210 5.514 1.00 0.00 H new ATOM 0 HD3 PRO A 3 12.104 -0.318 6.847 1.00 0.00 H new ATOM 60 N VAL A 4 9.442 1.363 2.294 1.00 0.00 N ATOM 61 CA VAL A 4 8.557 0.799 1.275 1.00 0.00 C ATOM 62 C VAL A 4 9.415 0.005 0.304 1.00 0.00 C ATOM 63 O VAL A 4 10.580 0.337 0.086 1.00 0.00 O ATOM 64 CB VAL A 4 7.715 1.887 0.541 1.00 0.00 C ATOM 65 CG1 VAL A 4 7.128 1.337 -0.742 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.581 2.385 1.433 1.00 0.00 C ATOM 0 H VAL A 4 9.634 2.358 2.182 1.00 0.00 H new ATOM 0 HA VAL A 4 7.826 0.148 1.755 1.00 0.00 H new ATOM 0 HB VAL A 4 8.382 2.717 0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.545 2.113 -1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.933 1.012 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.483 0.489 -0.513 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.006 3.143 0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.929 1.551 1.692 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.997 2.817 2.343 1.00 0.00 H new ATOM 76 N LYS A 5 8.866 -1.075 -0.221 1.00 0.00 N ATOM 77 CA LYS A 5 9.613 -1.947 -1.097 1.00 0.00 C ATOM 78 C LYS A 5 9.322 -1.719 -2.576 1.00 0.00 C ATOM 79 O LYS A 5 9.404 -0.602 -3.086 1.00 0.00 O ATOM 80 CB LYS A 5 9.311 -3.397 -0.720 1.00 0.00 C ATOM 81 CG LYS A 5 9.995 -3.874 0.548 1.00 0.00 C ATOM 82 CD LYS A 5 11.505 -3.675 0.487 1.00 0.00 C ATOM 83 CE LYS A 5 12.052 -3.171 1.812 1.00 0.00 C ATOM 84 NZ LYS A 5 13.529 -3.026 1.794 1.00 0.00 N ATOM 0 H LYS A 5 7.903 -1.366 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 5 10.670 -1.719 -0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.234 -3.511 -0.601 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.611 -4.043 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.592 -3.333 1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.774 -4.930 0.705 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.987 -4.617 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.748 -2.964 -0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.598 -2.209 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.767 -3.861 2.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.855 -2.680 2.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.966 -3.949 1.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.802 -2.348 1.055 1.00 0.00 H new ATOM 98 N TYR A 6 9.037 -2.820 -3.253 1.00 0.00 N ATOM 99 CA TYR A 6 8.781 -2.830 -4.684 1.00 0.00 C ATOM 100 C TYR A 6 7.520 -2.051 -5.049 1.00 0.00 C ATOM 101 O TYR A 6 6.603 -1.906 -4.239 1.00 0.00 O ATOM 102 CB TYR A 6 8.692 -4.279 -5.173 1.00 0.00 C ATOM 103 CG TYR A 6 9.635 -5.216 -4.438 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.236 -5.861 -3.273 1.00 0.00 C ATOM 105 CD2 TYR A 6 10.933 -5.433 -4.889 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.095 -6.694 -2.584 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.797 -6.268 -4.204 1.00 0.00 C ATOM 108 CZ TYR A 6 11.372 -6.897 -3.054 1.00 0.00 C ATOM 109 OH TYR A 6 12.229 -7.725 -2.367 1.00 0.00 O ATOM 0 H TYR A 6 8.976 -3.741 -2.820 1.00 0.00 H new ATOM 0 HA TYR A 6 9.610 -2.328 -5.183 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.669 -4.635 -5.052 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.916 -4.311 -6.239 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.234 -5.708 -2.899 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.272 -4.941 -5.789 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.766 -7.184 -1.680 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.801 -6.426 -4.569 1.00 0.00 H new ATOM 0 HH TYR A 6 13.091 -7.762 -2.832 1.00 0.00 H new ATOM 119 N GLY A 7 7.498 -1.543 -6.272 1.00 0.00 N ATOM 120 CA GLY A 7 6.379 -0.765 -6.757 1.00 0.00 C ATOM 121 C GLY A 7 6.846 0.491 -7.450 1.00 0.00 C ATOM 122 O GLY A 7 7.938 0.520 -8.016 1.00 0.00 O ATOM 0 H GLY A 7 8.252 -1.660 -6.949 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.787 -1.366 -7.448 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.727 -0.503 -5.924 1.00 0.00 H new ATOM 126 N ASN A 8 6.033 1.531 -7.421 1.00 0.00 N ATOM 127 CA ASN A 8 6.407 2.785 -8.074 1.00 0.00 C ATOM 128 C ASN A 8 6.699 3.887 -7.051 1.00 0.00 C ATOM 129 O ASN A 8 6.803 5.064 -7.403 1.00 0.00 O ATOM 130 CB ASN A 8 5.324 3.228 -9.071 1.00 0.00 C ATOM 131 CG ASN A 8 4.050 3.729 -8.413 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.649 3.254 -7.350 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.380 4.668 -9.073 1.00 0.00 N ATOM 0 H ASN A 8 5.122 1.540 -6.962 1.00 0.00 H new ATOM 0 HA ASN A 8 7.327 2.606 -8.631 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.728 4.017 -9.705 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.079 2.389 -9.723 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.498 5.022 -8.702 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.747 5.035 -9.951 1.00 0.00 H new ATOM 140 N ALA A 9 6.853 3.492 -5.789 1.00 0.00 N ATOM 141 CA ALA A 9 7.160 4.429 -4.716 1.00 0.00 C ATOM 142 C ALA A 9 8.664 4.471 -4.462 1.00 0.00 C ATOM 143 O ALA A 9 9.366 3.485 -4.693 1.00 0.00 O ATOM 144 CB ALA A 9 6.415 4.051 -3.445 1.00 0.00 C ATOM 0 H ALA A 9 6.769 2.522 -5.485 1.00 0.00 H new ATOM 0 HA ALA A 9 6.832 5.423 -5.022 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.658 4.763 -2.656 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.342 4.070 -3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.711 3.049 -3.134 1.00 0.00 H new ATOM 150 N ASP A 10 9.159 5.612 -3.993 1.00 0.00 N ATOM 151 CA ASP A 10 10.586 5.766 -3.713 1.00 0.00 C ATOM 152 C ASP A 10 10.917 5.193 -2.348 1.00 0.00 C ATOM 153 O ASP A 10 11.518 4.128 -2.234 1.00 0.00 O ATOM 154 CB ASP A 10 11.002 7.238 -3.754 1.00 0.00 C ATOM 155 CG ASP A 10 10.900 7.848 -5.131 1.00 0.00 C ATOM 156 OD1 ASP A 10 9.780 7.930 -5.669 1.00 0.00 O ATOM 157 OD2 ASP A 10 11.946 8.265 -5.670 1.00 0.00 O ATOM 0 H ASP A 10 8.598 6.441 -3.799 1.00 0.00 H new ATOM 0 HA ASP A 10 11.135 5.225 -4.483 1.00 0.00 H new ATOM 0 HB2 ASP A 10 10.375 7.805 -3.065 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.029 7.329 -3.399 1.00 0.00 H new ATOM 162 N GLY A 11 10.518 5.911 -1.311 1.00 0.00 N ATOM 163 CA GLY A 11 10.775 5.465 0.039 1.00 0.00 C ATOM 164 C GLY A 11 9.843 6.102 1.054 1.00 0.00 C ATOM 165 O GLY A 11 10.114 6.067 2.254 1.00 0.00 O ATOM 0 H GLY A 11 10.019 6.798 -1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.670 4.381 0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.807 5.697 0.304 1.00 0.00 H new ATOM 169 N GLU A 12 8.744 6.680 0.576 1.00 0.00 N ATOM 170 CA GLU A 12 7.770 7.324 1.456 1.00 0.00 C ATOM 171 C GLU A 12 6.994 6.277 2.253 1.00 0.00 C ATOM 172 O GLU A 12 6.467 5.331 1.680 1.00 0.00 O ATOM 173 CB GLU A 12 6.788 8.178 0.644 1.00 0.00 C ATOM 174 CG GLU A 12 7.369 9.454 0.035 1.00 0.00 C ATOM 175 CD GLU A 12 8.514 9.205 -0.929 1.00 0.00 C ATOM 176 OE1 GLU A 12 8.299 8.513 -1.942 1.00 0.00 O ATOM 177 OE2 GLU A 12 9.627 9.706 -0.676 1.00 0.00 O ATOM 0 H GLU A 12 8.505 6.716 -0.415 1.00 0.00 H new ATOM 0 HA GLU A 12 8.315 7.968 2.146 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.381 7.565 -0.161 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.953 8.452 1.289 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.576 9.990 -0.487 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.717 10.103 0.838 1.00 0.00 H new ATOM 184 N TYR A 13 6.945 6.444 3.574 1.00 0.00 N ATOM 185 CA TYR A 13 6.278 5.543 4.460 1.00 0.00 C ATOM 186 C TYR A 13 4.801 5.341 4.108 1.00 0.00 C ATOM 187 O TYR A 13 4.129 6.264 3.646 1.00 0.00 O ATOM 188 CB TYR A 13 6.430 6.128 5.842 1.00 0.00 C ATOM 189 CG TYR A 13 6.052 5.195 6.920 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.658 3.965 7.017 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.096 5.547 7.838 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.321 3.096 8.006 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.744 4.693 8.838 1.00 0.00 C ATOM 194 CZ TYR A 13 5.356 3.456 8.931 1.00 0.00 C ATOM 195 OH TYR A 13 5.004 2.588 9.935 1.00 0.00 O ATOM 0 H TYR A 13 7.383 7.232 4.050 1.00 0.00 H new ATOM 0 HA TYR A 13 6.722 4.550 4.386 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.466 6.436 5.986 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.817 7.026 5.917 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.413 3.685 6.297 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.617 6.512 7.767 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.803 2.131 8.070 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.990 4.980 9.556 1.00 0.00 H new ATOM 0 HH TYR A 13 4.314 2.999 10.496 1.00 0.00 H new ATOM 205 N CYS A 14 4.313 4.116 4.342 1.00 0.00 N ATOM 206 CA CYS A 14 2.920 3.757 4.063 1.00 0.00 C ATOM 207 C CYS A 14 1.933 4.756 4.669 1.00 0.00 C ATOM 208 O CYS A 14 2.183 5.331 5.729 1.00 0.00 O ATOM 209 CB CYS A 14 2.595 2.371 4.623 1.00 0.00 C ATOM 210 SG CYS A 14 3.545 1.006 3.885 1.00 0.00 S ATOM 0 H CYS A 14 4.869 3.352 4.727 1.00 0.00 H new ATOM 0 HA CYS A 14 2.814 3.766 2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.773 2.379 5.698 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.533 2.176 4.477 1.00 0.00 H new ATOM 215 N LYS A 15 0.807 4.938 3.996 1.00 0.00 N ATOM 216 CA LYS A 15 -0.233 5.846 4.464 1.00 0.00 C ATOM 217 C LYS A 15 -1.203 5.103 5.373 1.00 0.00 C ATOM 218 O LYS A 15 -1.927 4.220 4.924 1.00 0.00 O ATOM 219 CB LYS A 15 -0.989 6.442 3.271 1.00 0.00 C ATOM 220 CG LYS A 15 -2.164 7.326 3.658 1.00 0.00 C ATOM 221 CD LYS A 15 -1.727 8.550 4.446 1.00 0.00 C ATOM 222 CE LYS A 15 -0.940 9.531 3.591 1.00 0.00 C ATOM 223 NZ LYS A 15 -0.610 10.764 4.352 1.00 0.00 N ATOM 0 H LYS A 15 0.588 4.466 3.118 1.00 0.00 H new ATOM 0 HA LYS A 15 0.234 6.655 5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.293 7.025 2.668 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.352 5.629 2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.689 7.644 2.757 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.872 6.747 4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.605 9.050 4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.116 8.236 5.292 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.021 9.058 3.243 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.519 9.791 2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.073 11.414 3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.489 11.226 4.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.037 10.516 5.184 1.00 0.00 H new ATOM 237 N PHE A 16 -1.203 5.453 6.648 1.00 0.00 N ATOM 238 CA PHE A 16 -2.082 4.807 7.617 1.00 0.00 C ATOM 239 C PHE A 16 -2.977 5.836 8.293 1.00 0.00 C ATOM 240 O PHE A 16 -2.506 6.647 9.087 1.00 0.00 O ATOM 241 CB PHE A 16 -1.247 4.062 8.667 1.00 0.00 C ATOM 242 CG PHE A 16 -0.519 2.860 8.126 1.00 0.00 C ATOM 243 CD1 PHE A 16 -0.968 2.213 6.989 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.611 2.374 8.763 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.311 1.106 6.493 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.277 1.264 8.276 1.00 0.00 C ATOM 247 CZ PHE A 16 0.818 0.624 7.134 1.00 0.00 C ATOM 0 H PHE A 16 -0.605 6.181 7.040 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.714 4.091 7.092 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.520 4.752 9.096 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.901 3.744 9.478 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.847 2.580 6.481 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.977 2.868 9.651 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.678 0.615 5.604 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.155 0.895 8.785 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.336 -0.242 6.749 1.00 0.00 H new ATOM 257 N PRO A 17 -4.282 5.827 7.982 1.00 0.00 N ATOM 258 CA PRO A 17 -4.879 4.883 7.050 1.00 0.00 C ATOM 259 C PRO A 17 -4.953 5.414 5.620 1.00 0.00 C ATOM 260 O PRO A 17 -5.033 6.623 5.397 1.00 0.00 O ATOM 261 CB PRO A 17 -6.293 4.708 7.610 1.00 0.00 C ATOM 262 CG PRO A 17 -6.570 5.927 8.449 1.00 0.00 C ATOM 263 CD PRO A 17 -5.296 6.734 8.528 1.00 0.00 C ATOM 0 HA PRO A 17 -4.295 3.966 6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.022 4.617 6.804 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.364 3.800 8.209 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.371 6.520 8.008 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.901 5.637 9.446 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.367 7.654 7.947 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.066 7.022 9.554 1.00 0.00 H new ATOM 271 N PHE A 18 -4.961 4.501 4.657 1.00 0.00 N ATOM 272 CA PHE A 18 -5.066 4.883 3.257 1.00 0.00 C ATOM 273 C PHE A 18 -6.420 4.459 2.709 1.00 0.00 C ATOM 274 O PHE A 18 -7.070 3.572 3.267 1.00 0.00 O ATOM 275 CB PHE A 18 -3.927 4.300 2.404 1.00 0.00 C ATOM 276 CG PHE A 18 -3.894 2.799 2.294 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.396 2.019 3.319 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.347 2.174 1.143 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.349 0.642 3.202 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.309 0.800 1.018 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.806 0.028 2.052 1.00 0.00 C ATOM 0 H PHE A 18 -4.896 3.496 4.820 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.975 5.968 3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.000 4.718 1.400 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.978 4.636 2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.039 2.490 4.223 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.736 2.771 0.331 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.954 0.045 4.011 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.671 0.328 0.116 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.771 -1.047 1.960 1.00 0.00 H new ATOM 291 N LEU A 19 -6.860 5.109 1.643 1.00 0.00 N ATOM 292 CA LEU A 19 -8.157 4.802 1.059 1.00 0.00 C ATOM 293 C LEU A 19 -8.026 3.922 -0.176 1.00 0.00 C ATOM 294 O LEU A 19 -7.429 4.315 -1.182 1.00 0.00 O ATOM 295 CB LEU A 19 -8.902 6.086 0.702 1.00 0.00 C ATOM 296 CG LEU A 19 -10.347 5.879 0.248 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.217 5.465 1.423 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.896 7.137 -0.397 1.00 0.00 C ATOM 0 H LEU A 19 -6.342 5.848 1.167 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.726 4.251 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.899 6.745 1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.356 6.599 -0.090 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.359 5.081 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.243 5.322 1.083 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.840 4.533 1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.193 6.243 2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.925 6.965 -0.712 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.868 7.956 0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.289 7.395 -1.265 1.00 0.00 H new ATOM 310 N PHE A 20 -8.607 2.738 -0.092 1.00 0.00 N ATOM 311 CA PHE A 20 -8.588 1.782 -1.190 1.00 0.00 C ATOM 312 C PHE A 20 -10.010 1.484 -1.644 1.00 0.00 C ATOM 313 O PHE A 20 -10.721 0.725 -0.985 1.00 0.00 O ATOM 314 CB PHE A 20 -7.947 0.475 -0.741 1.00 0.00 C ATOM 315 CG PHE A 20 -7.681 -0.498 -1.849 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.705 -0.119 -3.182 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.429 -1.814 -1.534 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.477 -1.049 -4.178 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.207 -2.751 -2.520 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.230 -2.369 -3.849 1.00 0.00 C ATOM 0 H PHE A 20 -9.105 2.411 0.736 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.014 2.215 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.006 0.700 -0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.596 0.000 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.903 0.910 -3.444 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.405 -2.117 -0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.492 -0.745 -5.214 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.016 -3.781 -2.256 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.056 -3.098 -4.626 1.00 0.00 H new ATOM 330 N ASN A 21 -10.410 2.068 -2.769 1.00 0.00 N ATOM 331 CA ASN A 21 -11.753 1.858 -3.331 1.00 0.00 C ATOM 332 C ASN A 21 -12.872 2.175 -2.333 1.00 0.00 C ATOM 333 O ASN A 21 -13.996 1.698 -2.490 1.00 0.00 O ATOM 334 CB ASN A 21 -11.907 0.420 -3.837 1.00 0.00 C ATOM 335 CG ASN A 21 -11.196 0.171 -5.152 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.985 -0.974 -5.544 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.852 1.234 -5.865 1.00 0.00 N ATOM 0 H ASN A 21 -9.823 2.696 -3.318 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.850 2.555 -4.163 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.518 -0.267 -3.085 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.967 0.195 -3.956 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.397 1.116 -6.770 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.043 2.171 -5.509 1.00 0.00 H new ATOM 344 N GLY A 22 -12.578 2.989 -1.324 1.00 0.00 N ATOM 345 CA GLY A 22 -13.594 3.347 -0.350 1.00 0.00 C ATOM 346 C GLY A 22 -13.407 2.675 0.996 1.00 0.00 C ATOM 347 O GLY A 22 -14.234 2.833 1.892 1.00 0.00 O ATOM 0 H GLY A 22 -11.661 3.405 -1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.588 4.428 -0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.574 3.082 -0.746 1.00 0.00 H new ATOM 351 N LYS A 23 -12.319 1.930 1.149 1.00 0.00 N ATOM 352 CA LYS A 23 -12.036 1.244 2.409 1.00 0.00 C ATOM 353 C LYS A 23 -10.706 1.722 2.975 1.00 0.00 C ATOM 354 O LYS A 23 -9.706 1.777 2.258 1.00 0.00 O ATOM 355 CB LYS A 23 -12.010 -0.275 2.196 1.00 0.00 C ATOM 356 CG LYS A 23 -11.931 -1.097 3.476 1.00 0.00 C ATOM 357 CD LYS A 23 -11.910 -2.587 3.165 1.00 0.00 C ATOM 358 CE LYS A 23 -11.867 -3.422 4.434 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.698 -4.878 4.160 1.00 0.00 N ATOM 0 H LYS A 23 -11.619 1.784 0.421 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.826 1.479 3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.906 -0.567 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.156 -0.525 1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.034 -0.825 4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.784 -0.867 4.114 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.794 -2.851 2.585 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.043 -2.818 2.547 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.046 -3.077 5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.787 -3.267 4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.675 -5.400 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.494 -5.217 3.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.807 -5.034 3.647 1.00 0.00 H new ATOM 373 N GLU A 24 -10.703 2.073 4.257 1.00 0.00 N ATOM 374 CA GLU A 24 -9.493 2.557 4.916 1.00 0.00 C ATOM 375 C GLU A 24 -8.735 1.419 5.597 1.00 0.00 C ATOM 376 O GLU A 24 -9.327 0.581 6.284 1.00 0.00 O ATOM 377 CB GLU A 24 -9.836 3.648 5.938 1.00 0.00 C ATOM 378 CG GLU A 24 -10.452 4.894 5.322 1.00 0.00 C ATOM 379 CD GLU A 24 -10.809 5.939 6.355 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.661 5.657 7.560 1.00 0.00 O ATOM 381 OE2 GLU A 24 -11.249 7.036 5.963 1.00 0.00 O ATOM 0 H GLU A 24 -11.524 2.032 4.861 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.847 2.981 4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.527 3.238 6.675 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.929 3.929 6.474 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.753 5.323 4.604 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.348 4.615 4.768 1.00 0.00 H new ATOM 388 N TYR A 25 -7.422 1.394 5.401 1.00 0.00 N ATOM 389 CA TYR A 25 -6.582 0.356 5.994 1.00 0.00 C ATOM 390 C TYR A 25 -5.563 0.955 6.946 1.00 0.00 C ATOM 391 O TYR A 25 -4.909 1.945 6.626 1.00 0.00 O ATOM 392 CB TYR A 25 -5.861 -0.437 4.910 1.00 0.00 C ATOM 393 CG TYR A 25 -6.789 -1.212 4.004 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.495 -0.568 2.999 1.00 0.00 C ATOM 395 CD2 TYR A 25 -6.962 -2.582 4.153 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.345 -1.261 2.163 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.816 -3.285 3.317 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.501 -2.616 2.322 1.00 0.00 C ATOM 399 OH TYR A 25 -9.343 -3.302 1.479 1.00 0.00 O ATOM 0 H TYR A 25 -6.916 2.078 4.838 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.234 -0.314 6.555 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.267 0.248 4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.165 -1.131 5.382 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.377 0.498 2.868 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.425 -3.106 4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.886 -0.740 1.387 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.945 -4.350 3.443 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.344 -4.252 1.720 1.00 0.00 H new ATOM 409 N ASN A 26 -5.421 0.341 8.111 1.00 0.00 N ATOM 410 CA ASN A 26 -4.463 0.809 9.112 1.00 0.00 C ATOM 411 C ASN A 26 -3.156 0.045 8.991 1.00 0.00 C ATOM 412 O ASN A 26 -2.210 0.286 9.740 1.00 0.00 O ATOM 413 CB ASN A 26 -5.022 0.650 10.531 1.00 0.00 C ATOM 414 CG ASN A 26 -6.168 1.594 10.841 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.713 1.575 11.942 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.546 2.419 9.879 1.00 0.00 N ATOM 0 H ASN A 26 -5.955 -0.482 8.390 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.281 1.868 8.928 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.361 -0.377 10.666 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.220 0.817 11.250 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.315 3.070 10.038 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.068 2.405 8.978 1.00 0.00 H new ATOM 423 N SER A 27 -3.110 -0.880 8.044 1.00 0.00 N ATOM 424 CA SER A 27 -1.925 -1.687 7.821 1.00 0.00 C ATOM 425 C SER A 27 -1.848 -2.130 6.366 1.00 0.00 C ATOM 426 O SER A 27 -2.655 -1.705 5.536 1.00 0.00 O ATOM 427 CB SER A 27 -1.944 -2.904 8.749 1.00 0.00 C ATOM 428 OG SER A 27 -3.174 -3.602 8.655 1.00 0.00 O ATOM 0 H SER A 27 -3.886 -1.089 7.416 1.00 0.00 H new ATOM 0 HA SER A 27 -1.043 -1.087 8.042 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.123 -3.573 8.492 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.783 -2.582 9.778 1.00 0.00 H new ATOM 0 HG SER A 27 -3.158 -4.375 9.257 1.00 0.00 H new ATOM 434 N CYS A 28 -0.880 -2.983 6.063 1.00 0.00 N ATOM 435 CA CYS A 28 -0.705 -3.491 4.709 1.00 0.00 C ATOM 436 C CYS A 28 -1.773 -4.532 4.404 1.00 0.00 C ATOM 437 O CYS A 28 -2.119 -5.341 5.265 1.00 0.00 O ATOM 438 CB CYS A 28 0.684 -4.109 4.560 1.00 0.00 C ATOM 439 SG CYS A 28 2.030 -3.062 5.204 1.00 0.00 S ATOM 0 H CYS A 28 -0.202 -3.339 6.737 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.803 -2.665 4.004 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.702 -5.067 5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.869 -4.314 3.505 1.00 0.00 H new ATOM 444 N THR A 29 -2.305 -4.511 3.191 1.00 0.00 N ATOM 445 CA THR A 29 -3.336 -5.458 2.811 1.00 0.00 C ATOM 446 C THR A 29 -2.972 -6.178 1.515 1.00 0.00 C ATOM 447 O THR A 29 -2.114 -5.717 0.766 1.00 0.00 O ATOM 448 CB THR A 29 -4.687 -4.740 2.666 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.720 -5.668 2.388 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.722 -3.679 1.574 1.00 0.00 C ATOM 0 H THR A 29 -2.040 -3.852 2.459 1.00 0.00 H new ATOM 0 HA THR A 29 -3.417 -6.207 3.598 1.00 0.00 H new ATOM 0 HB THR A 29 -4.835 -4.242 3.624 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.468 -5.518 3.003 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.712 -3.223 1.541 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.977 -2.913 1.787 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.503 -4.141 0.611 1.00 0.00 H new ATOM 458 N ASP A 30 -3.638 -7.302 1.252 1.00 0.00 N ATOM 459 CA ASP A 30 -3.393 -8.070 0.034 1.00 0.00 C ATOM 460 C ASP A 30 -4.547 -7.884 -0.932 1.00 0.00 C ATOM 461 O ASP A 30 -4.598 -8.507 -1.995 1.00 0.00 O ATOM 462 CB ASP A 30 -3.215 -9.557 0.316 1.00 0.00 C ATOM 463 CG ASP A 30 -2.956 -9.881 1.766 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.875 -9.531 2.276 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.839 -10.491 2.401 1.00 0.00 O ATOM 0 H ASP A 30 -4.350 -7.699 1.865 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.466 -7.696 -0.402 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.110 -10.087 -0.010 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.386 -9.933 -0.283 1.00 0.00 H new ATOM 470 N THR A 31 -5.474 -7.023 -0.544 1.00 0.00 N ATOM 471 CA THR A 31 -6.648 -6.729 -1.349 1.00 0.00 C ATOM 472 C THR A 31 -6.228 -6.047 -2.648 1.00 0.00 C ATOM 473 O THR A 31 -5.212 -5.357 -2.690 1.00 0.00 O ATOM 474 CB THR A 31 -7.590 -5.830 -0.551 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.768 -6.337 0.760 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.964 -5.672 -1.166 1.00 0.00 C ATOM 0 H THR A 31 -5.434 -6.509 0.336 1.00 0.00 H new ATOM 0 HA THR A 31 -7.166 -7.655 -1.599 1.00 0.00 H new ATOM 0 HB THR A 31 -7.107 -4.853 -0.547 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.022 -6.049 1.326 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.571 -5.019 -0.538 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.870 -5.235 -2.160 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.442 -6.648 -1.243 1.00 0.00 H new ATOM 484 N GLY A 32 -6.982 -6.263 -3.714 1.00 0.00 N ATOM 485 CA GLY A 32 -6.631 -5.679 -4.988 1.00 0.00 C ATOM 486 C GLY A 32 -5.674 -6.573 -5.741 1.00 0.00 C ATOM 487 O GLY A 32 -5.694 -6.638 -6.969 1.00 0.00 O ATOM 0 H GLY A 32 -7.829 -6.831 -3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.532 -5.521 -5.581 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.176 -4.701 -4.832 1.00 0.00 H new ATOM 491 N ARG A 33 -4.852 -7.280 -4.978 1.00 0.00 N ATOM 492 CA ARG A 33 -3.886 -8.213 -5.525 1.00 0.00 C ATOM 493 C ARG A 33 -4.535 -9.587 -5.617 1.00 0.00 C ATOM 494 O ARG A 33 -5.676 -9.764 -5.187 1.00 0.00 O ATOM 495 CB ARG A 33 -2.655 -8.278 -4.620 1.00 0.00 C ATOM 496 CG ARG A 33 -2.042 -6.917 -4.314 1.00 0.00 C ATOM 497 CD ARG A 33 -1.412 -6.280 -5.543 1.00 0.00 C ATOM 498 NE ARG A 33 -0.281 -7.061 -6.044 1.00 0.00 N ATOM 499 CZ ARG A 33 0.536 -6.640 -7.007 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.426 -5.412 -7.498 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.481 -7.446 -7.467 1.00 0.00 N ATOM 0 H ARG A 33 -4.839 -7.220 -3.960 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.572 -7.884 -6.516 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.930 -8.761 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.901 -8.907 -5.093 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.812 -6.255 -3.918 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.286 -7.028 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.163 -6.184 -6.327 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.077 -5.272 -5.298 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.109 -7.978 -5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.290 -4.781 -7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.057 -5.099 -8.236 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.581 -8.386 -7.083 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.109 -7.127 -8.205 1.00 0.00 H new ATOM 515 N SER A 34 -3.831 -10.558 -6.170 1.00 0.00 N ATOM 516 CA SER A 34 -4.399 -11.893 -6.292 1.00 0.00 C ATOM 517 C SER A 34 -3.543 -12.948 -5.597 1.00 0.00 C ATOM 518 O SER A 34 -4.067 -13.957 -5.125 1.00 0.00 O ATOM 519 CB SER A 34 -4.589 -12.258 -7.765 1.00 0.00 C ATOM 520 OG SER A 34 -5.294 -11.234 -8.452 1.00 0.00 O ATOM 0 H SER A 34 -2.884 -10.454 -6.536 1.00 0.00 H new ATOM 0 HA SER A 34 -5.369 -11.878 -5.795 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.617 -12.414 -8.234 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.136 -13.198 -7.844 1.00 0.00 H new ATOM 0 HG SER A 34 -5.403 -11.487 -9.393 1.00 0.00 H new ATOM 526 N ASP A 35 -2.231 -12.730 -5.540 1.00 0.00 N ATOM 527 CA ASP A 35 -1.336 -13.694 -4.910 1.00 0.00 C ATOM 528 C ASP A 35 -1.081 -13.395 -3.441 1.00 0.00 C ATOM 529 O ASP A 35 -0.203 -13.997 -2.822 1.00 0.00 O ATOM 530 CB ASP A 35 -0.025 -13.787 -5.665 1.00 0.00 C ATOM 531 CG ASP A 35 -0.104 -14.716 -6.853 1.00 0.00 C ATOM 532 OD1 ASP A 35 -1.223 -15.117 -7.225 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.952 -15.039 -7.428 1.00 0.00 O ATOM 0 H ASP A 35 -1.769 -11.903 -5.918 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.843 -14.658 -4.954 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.266 -12.793 -6.004 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.756 -14.134 -4.988 1.00 0.00 H new ATOM 538 N GLY A 36 -1.873 -12.498 -2.883 1.00 0.00 N ATOM 539 CA GLY A 36 -1.758 -12.156 -1.476 1.00 0.00 C ATOM 540 C GLY A 36 -0.479 -11.438 -1.096 1.00 0.00 C ATOM 541 O GLY A 36 0.229 -11.872 -0.188 1.00 0.00 O ATOM 0 H GLY A 36 -2.604 -11.992 -3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.605 -11.529 -1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.833 -13.070 -0.888 1.00 0.00 H new ATOM 545 N PHE A 37 -0.186 -10.319 -1.744 1.00 0.00 N ATOM 546 CA PHE A 37 1.003 -9.551 -1.393 1.00 0.00 C ATOM 547 C PHE A 37 0.596 -8.313 -0.605 1.00 0.00 C ATOM 548 O PHE A 37 -0.354 -7.620 -0.973 1.00 0.00 O ATOM 549 CB PHE A 37 1.820 -9.155 -2.627 1.00 0.00 C ATOM 550 CG PHE A 37 2.647 -10.270 -3.211 1.00 0.00 C ATOM 551 CD1 PHE A 37 2.558 -11.562 -2.715 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.524 -10.019 -4.254 1.00 0.00 C ATOM 553 CE1 PHE A 37 3.327 -12.578 -3.249 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.295 -11.030 -4.788 1.00 0.00 C ATOM 555 CZ PHE A 37 4.196 -12.312 -4.286 1.00 0.00 C ATOM 0 H PHE A 37 -0.743 -9.927 -2.503 1.00 0.00 H new ATOM 0 HA PHE A 37 1.642 -10.185 -0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.140 -8.784 -3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.481 -8.330 -2.361 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.880 -11.776 -1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.605 -9.019 -4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.248 -13.580 -2.854 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.976 -10.819 -5.599 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.798 -13.105 -4.705 1.00 0.00 H new ATOM 565 N LEU A 38 1.292 -8.051 0.493 1.00 0.00 N ATOM 566 CA LEU A 38 0.972 -6.909 1.339 1.00 0.00 C ATOM 567 C LEU A 38 1.505 -5.613 0.754 1.00 0.00 C ATOM 568 O LEU A 38 2.709 -5.459 0.535 1.00 0.00 O ATOM 569 CB LEU A 38 1.526 -7.100 2.746 1.00 0.00 C ATOM 570 CG LEU A 38 0.931 -8.261 3.550 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.630 -9.570 3.210 1.00 0.00 C ATOM 572 CD2 LEU A 38 1.026 -7.971 5.039 1.00 0.00 C ATOM 0 H LEU A 38 2.080 -8.612 0.818 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.115 -6.844 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.603 -7.249 2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.368 -6.178 3.306 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.121 -8.363 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.190 -10.379 3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.510 -9.781 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.691 -9.488 3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.600 -8.803 5.600 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.072 -7.842 5.319 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.475 -7.059 5.268 1.00 0.00 H new ATOM 584 N TRP A 39 0.603 -4.671 0.516 1.00 0.00 N ATOM 585 CA TRP A 39 0.985 -3.380 -0.036 1.00 0.00 C ATOM 586 C TRP A 39 0.319 -2.243 0.728 1.00 0.00 C ATOM 587 O TRP A 39 -0.548 -2.465 1.579 1.00 0.00 O ATOM 588 CB TRP A 39 0.623 -3.288 -1.532 1.00 0.00 C ATOM 589 CG TRP A 39 -0.851 -3.320 -1.826 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.655 -4.420 -1.897 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.699 -2.190 -2.092 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.938 -4.044 -2.195 1.00 0.00 N ATOM 593 CE2 TRP A 39 -2.992 -2.687 -2.320 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.493 -0.809 -2.163 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.068 -1.858 -2.612 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.569 0.012 -2.455 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.838 -0.517 -2.674 1.00 0.00 C ATOM 0 H TRP A 39 -0.395 -4.776 0.696 1.00 0.00 H new ATOM 0 HA TRP A 39 2.066 -3.286 0.067 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.040 -2.366 -1.936 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.103 -4.113 -2.059 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.328 -5.437 -1.741 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.729 -4.679 -2.306 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.512 -0.390 -1.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.054 -2.263 -2.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.421 1.080 -2.514 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.657 0.150 -2.898 1.00 0.00 H new ATOM 608 N CYS A 40 0.733 -1.029 0.407 1.00 0.00 N ATOM 609 CA CYS A 40 0.207 0.179 1.023 1.00 0.00 C ATOM 610 C CYS A 40 0.385 1.326 0.036 1.00 0.00 C ATOM 611 O CYS A 40 1.265 1.260 -0.820 1.00 0.00 O ATOM 612 CB CYS A 40 0.978 0.494 2.305 1.00 0.00 C ATOM 613 SG CYS A 40 2.756 0.795 2.026 1.00 0.00 S ATOM 0 H CYS A 40 1.451 -0.852 -0.296 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.845 0.042 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.538 1.372 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.863 -0.335 3.003 1.00 0.00 H new ATOM 618 N SER A 41 -0.412 2.376 0.142 1.00 0.00 N ATOM 619 CA SER A 41 -0.262 3.504 -0.768 1.00 0.00 C ATOM 620 C SER A 41 0.457 4.644 -0.061 1.00 0.00 C ATOM 621 O SER A 41 0.519 4.675 1.166 1.00 0.00 O ATOM 622 CB SER A 41 -1.620 3.973 -1.298 1.00 0.00 C ATOM 623 OG SER A 41 -2.483 4.351 -0.243 1.00 0.00 O ATOM 0 H SER A 41 -1.156 2.473 0.833 1.00 0.00 H new ATOM 0 HA SER A 41 0.333 3.181 -1.622 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.477 4.817 -1.973 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.081 3.174 -1.879 1.00 0.00 H new ATOM 0 HG SER A 41 -3.040 3.587 0.014 1.00 0.00 H new ATOM 629 N THR A 42 1.003 5.565 -0.836 1.00 0.00 N ATOM 630 CA THR A 42 1.722 6.703 -0.282 1.00 0.00 C ATOM 631 C THR A 42 0.792 7.902 -0.133 1.00 0.00 C ATOM 632 O THR A 42 0.963 8.742 0.755 1.00 0.00 O ATOM 633 CB THR A 42 2.887 7.067 -1.203 1.00 0.00 C ATOM 634 OG1 THR A 42 3.659 5.916 -1.507 1.00 0.00 O ATOM 635 CG2 THR A 42 3.808 8.119 -0.622 1.00 0.00 C ATOM 0 H THR A 42 0.963 5.548 -1.855 1.00 0.00 H new ATOM 0 HA THR A 42 2.103 6.433 0.703 1.00 0.00 H new ATOM 0 HB THR A 42 2.432 7.480 -2.103 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.399 6.166 -2.099 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.612 8.329 -1.328 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.244 9.032 -0.433 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.233 7.754 0.313 1.00 0.00 H new ATOM 643 N THR A 43 -0.176 7.985 -1.027 1.00 0.00 N ATOM 644 CA THR A 43 -1.121 9.083 -1.034 1.00 0.00 C ATOM 645 C THR A 43 -2.419 8.723 -0.319 1.00 0.00 C ATOM 646 O THR A 43 -2.501 7.709 0.378 1.00 0.00 O ATOM 647 CB THR A 43 -1.402 9.470 -2.479 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.828 8.333 -3.206 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.192 10.035 -3.191 1.00 0.00 C ATOM 0 H THR A 43 -0.328 7.297 -1.764 1.00 0.00 H new ATOM 0 HA THR A 43 -0.685 9.923 -0.494 1.00 0.00 H new ATOM 0 HB THR A 43 -2.172 10.241 -2.440 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.131 8.072 -3.843 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.460 10.291 -4.216 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.151 10.930 -2.672 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.605 9.292 -3.199 1.00 0.00 H new ATOM 657 N TYR A 44 -3.420 9.579 -0.503 1.00 0.00 N ATOM 658 CA TYR A 44 -4.730 9.399 0.109 1.00 0.00 C ATOM 659 C TYR A 44 -5.484 8.235 -0.524 1.00 0.00 C ATOM 660 O TYR A 44 -5.764 7.228 0.127 1.00 0.00 O ATOM 661 CB TYR A 44 -5.545 10.703 -0.023 1.00 0.00 C ATOM 662 CG TYR A 44 -6.877 10.708 0.715 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.930 9.879 0.329 1.00 0.00 C ATOM 664 CD2 TYR A 44 -7.081 11.549 1.800 1.00 0.00 C ATOM 665 CE1 TYR A 44 -9.134 9.893 1.001 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.284 11.568 2.477 1.00 0.00 C ATOM 667 CZ TYR A 44 -9.308 10.739 2.073 1.00 0.00 C ATOM 668 OH TYR A 44 -10.511 10.753 2.742 1.00 0.00 O ATOM 0 H TYR A 44 -3.345 10.416 -1.081 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.588 9.164 1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.939 11.531 0.346 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.732 10.891 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.800 9.214 -0.512 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.283 12.202 2.121 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.937 9.243 0.688 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.422 12.230 3.319 1.00 0.00 H new ATOM 0 HH TYR A 44 -10.471 11.404 3.474 1.00 0.00 H new ATOM 678 N ASN A 45 -5.841 8.385 -1.791 1.00 0.00 N ATOM 679 CA ASN A 45 -6.598 7.355 -2.488 1.00 0.00 C ATOM 680 C ASN A 45 -5.790 6.766 -3.644 1.00 0.00 C ATOM 681 O ASN A 45 -5.500 7.452 -4.624 1.00 0.00 O ATOM 682 CB ASN A 45 -7.912 7.963 -3.008 1.00 0.00 C ATOM 683 CG ASN A 45 -8.966 6.981 -3.437 1.00 0.00 C ATOM 684 OD1 ASN A 45 -10.118 7.367 -3.629 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.627 5.731 -3.618 1.00 0.00 N ATOM 0 H ASN A 45 -5.620 9.205 -2.355 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.818 6.545 -1.793 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.330 8.597 -2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.680 8.610 -3.854 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.324 5.053 -3.925 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.665 5.434 -3.452 1.00 0.00 H new ATOM 692 N PHE A 46 -5.443 5.488 -3.525 1.00 0.00 N ATOM 693 CA PHE A 46 -4.672 4.781 -4.553 1.00 0.00 C ATOM 694 C PHE A 46 -5.404 4.763 -5.900 1.00 0.00 C ATOM 695 O PHE A 46 -4.777 4.739 -6.960 1.00 0.00 O ATOM 696 CB PHE A 46 -4.380 3.351 -4.079 1.00 0.00 C ATOM 697 CG PHE A 46 -3.735 2.475 -5.129 1.00 0.00 C ATOM 698 CD1 PHE A 46 -4.510 1.777 -6.045 1.00 0.00 C ATOM 699 CD2 PHE A 46 -2.353 2.355 -5.207 1.00 0.00 C ATOM 700 CE1 PHE A 46 -3.925 0.982 -7.013 1.00 0.00 C ATOM 701 CE2 PHE A 46 -1.768 1.561 -6.173 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.552 0.872 -7.074 1.00 0.00 C ATOM 0 H PHE A 46 -5.685 4.912 -2.719 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.733 5.314 -4.705 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.728 3.394 -3.206 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.313 2.888 -3.757 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.586 1.856 -6.001 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.730 2.888 -4.505 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.542 0.448 -7.720 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.692 1.479 -6.223 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.092 0.248 -7.826 1.00 0.00 H new ATOM 712 N GLU A 47 -6.729 4.763 -5.834 1.00 0.00 N ATOM 713 CA GLU A 47 -7.593 4.733 -7.016 1.00 0.00 C ATOM 714 C GLU A 47 -7.232 5.817 -8.037 1.00 0.00 C ATOM 715 O GLU A 47 -7.222 5.563 -9.240 1.00 0.00 O ATOM 716 CB GLU A 47 -9.046 4.921 -6.572 1.00 0.00 C ATOM 717 CG GLU A 47 -10.083 4.398 -7.545 1.00 0.00 C ATOM 718 CD GLU A 47 -11.482 4.561 -6.999 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.758 4.016 -5.909 1.00 0.00 O ATOM 720 OE2 GLU A 47 -12.297 5.246 -7.642 1.00 0.00 O ATOM 0 H GLU A 47 -7.243 4.784 -4.953 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.453 3.769 -7.504 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.185 4.422 -5.613 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.226 5.983 -6.408 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.996 4.930 -8.492 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.892 3.345 -7.752 1.00 0.00 H new ATOM 727 N LYS A 48 -6.972 7.026 -7.557 1.00 0.00 N ATOM 728 CA LYS A 48 -6.657 8.139 -8.447 1.00 0.00 C ATOM 729 C LYS A 48 -5.157 8.431 -8.550 1.00 0.00 C ATOM 730 O LYS A 48 -4.677 8.836 -9.609 1.00 0.00 O ATOM 731 CB LYS A 48 -7.380 9.400 -7.976 1.00 0.00 C ATOM 732 CG LYS A 48 -7.245 9.663 -6.482 1.00 0.00 C ATOM 733 CD LYS A 48 -7.602 11.091 -6.123 1.00 0.00 C ATOM 734 CE LYS A 48 -6.542 12.068 -6.616 1.00 0.00 C ATOM 735 NZ LYS A 48 -6.929 13.479 -6.352 1.00 0.00 N ATOM 0 H LYS A 48 -6.972 7.262 -6.565 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.996 7.843 -9.440 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.989 10.258 -8.523 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.437 9.317 -8.227 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.892 8.979 -5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.222 9.455 -6.168 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.567 11.347 -6.560 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.708 11.181 -5.042 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.593 11.853 -6.125 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.387 11.927 -7.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.184 14.115 -6.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.822 13.691 -6.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.053 13.619 -5.329 1.00 0.00 H new ATOM 749 N ASP A 49 -4.431 8.280 -7.453 1.00 0.00 N ATOM 750 CA ASP A 49 -3.002 8.587 -7.444 1.00 0.00 C ATOM 751 C ASP A 49 -2.167 7.459 -8.038 1.00 0.00 C ATOM 752 O ASP A 49 -1.330 7.694 -8.909 1.00 0.00 O ATOM 753 CB ASP A 49 -2.549 8.898 -6.024 1.00 0.00 C ATOM 754 CG ASP A 49 -3.305 10.066 -5.430 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.302 11.147 -6.045 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.896 9.905 -4.346 1.00 0.00 O ATOM 0 H ASP A 49 -4.801 7.949 -6.562 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.847 9.463 -8.074 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.691 8.018 -5.397 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.482 9.120 -6.024 1.00 0.00 H new ATOM 761 N GLY A 50 -2.397 6.241 -7.574 1.00 0.00 N ATOM 762 CA GLY A 50 -1.664 5.103 -8.093 1.00 0.00 C ATOM 763 C GLY A 50 -0.302 4.894 -7.446 1.00 0.00 C ATOM 764 O GLY A 50 0.456 4.031 -7.881 1.00 0.00 O ATOM 0 H GLY A 50 -3.078 6.019 -6.848 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.263 4.203 -7.952 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.528 5.231 -9.167 1.00 0.00 H new ATOM 768 N LYS A 51 0.015 5.669 -6.407 1.00 0.00 N ATOM 769 CA LYS A 51 1.299 5.526 -5.721 1.00 0.00 C ATOM 770 C LYS A 51 1.198 4.456 -4.642 1.00 0.00 C ATOM 771 O LYS A 51 0.374 4.561 -3.730 1.00 0.00 O ATOM 772 CB LYS A 51 1.752 6.852 -5.097 1.00 0.00 C ATOM 773 CG LYS A 51 2.271 7.872 -6.098 1.00 0.00 C ATOM 774 CD LYS A 51 1.154 8.647 -6.774 1.00 0.00 C ATOM 775 CE LYS A 51 1.716 9.641 -7.783 1.00 0.00 C ATOM 776 NZ LYS A 51 0.674 10.576 -8.286 1.00 0.00 N ATOM 0 H LYS A 51 -0.593 6.394 -6.026 1.00 0.00 H new ATOM 0 HA LYS A 51 2.042 5.229 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.914 7.288 -4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.535 6.647 -4.366 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.936 8.570 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.865 7.362 -6.856 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.478 7.955 -7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.567 9.177 -6.023 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.521 10.211 -7.320 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.151 9.098 -8.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.099 11.235 -8.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.083 10.035 -8.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.276 11.113 -7.489 1.00 0.00 H new ATOM 790 N TYR A 52 2.020 3.417 -4.750 1.00 0.00 N ATOM 791 CA TYR A 52 1.994 2.337 -3.786 1.00 0.00 C ATOM 792 C TYR A 52 3.338 1.635 -3.710 1.00 0.00 C ATOM 793 O TYR A 52 4.251 1.908 -4.494 1.00 0.00 O ATOM 794 CB TYR A 52 0.944 1.306 -4.185 1.00 0.00 C ATOM 795 CG TYR A 52 1.357 0.468 -5.377 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.562 1.042 -6.630 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.559 -0.896 -5.245 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.952 0.277 -7.709 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.949 -1.669 -6.321 1.00 0.00 C ATOM 800 CZ TYR A 52 2.143 -1.078 -7.551 1.00 0.00 C ATOM 801 OH TYR A 52 2.533 -1.845 -8.622 1.00 0.00 O ATOM 0 H TYR A 52 2.708 3.306 -5.495 1.00 0.00 H new ATOM 0 HA TYR A 52 1.757 2.772 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.748 0.649 -3.337 1.00 0.00 H new ATOM 0 HB3 TYR A 52 0.010 1.818 -4.415 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.413 2.104 -6.758 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.409 -1.364 -4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.107 0.738 -8.673 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.101 -2.731 -6.199 1.00 0.00 H new ATOM 0 HH TYR A 52 2.624 -2.779 -8.340 1.00 0.00 H new ATOM 811 N GLY A 53 3.423 0.707 -2.779 1.00 0.00 N ATOM 812 CA GLY A 53 4.612 -0.080 -2.589 1.00 0.00 C ATOM 813 C GLY A 53 4.332 -1.234 -1.666 1.00 0.00 C ATOM 814 O GLY A 53 3.320 -1.236 -0.959 1.00 0.00 O ATOM 0 H GLY A 53 2.665 0.481 -2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.967 -0.452 -3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.406 0.542 -2.175 1.00 0.00 H new ATOM 818 N PHE A 54 5.194 -2.228 -1.678 1.00 0.00 N ATOM 819 CA PHE A 54 4.997 -3.391 -0.839 1.00 0.00 C ATOM 820 C PHE A 54 5.691 -3.199 0.496 1.00 0.00 C ATOM 821 O PHE A 54 6.669 -2.463 0.598 1.00 0.00 O ATOM 822 CB PHE A 54 5.508 -4.640 -1.549 1.00 0.00 C ATOM 823 CG PHE A 54 4.764 -4.957 -2.818 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.549 -4.347 -3.108 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.285 -5.856 -3.728 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.877 -4.632 -4.280 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.619 -6.145 -4.901 1.00 0.00 C ATOM 828 CZ PHE A 54 3.414 -5.531 -5.179 1.00 0.00 C ATOM 0 H PHE A 54 6.034 -2.255 -2.256 1.00 0.00 H new ATOM 0 HA PHE A 54 3.931 -3.518 -0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.565 -4.510 -1.780 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.432 -5.490 -0.871 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.126 -3.642 -2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.228 -6.340 -3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.933 -4.152 -4.493 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.040 -6.851 -5.601 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.893 -5.754 -6.098 1.00 0.00 H new ATOM 838 N CYS A 55 5.180 -3.853 1.523 1.00 0.00 N ATOM 839 CA CYS A 55 5.766 -3.736 2.849 1.00 0.00 C ATOM 840 C CYS A 55 6.877 -4.777 3.045 1.00 0.00 C ATOM 841 O CYS A 55 8.015 -4.411 3.342 1.00 0.00 O ATOM 842 CB CYS A 55 4.683 -3.842 3.926 1.00 0.00 C ATOM 843 SG CYS A 55 3.245 -2.764 3.607 1.00 0.00 S ATOM 0 H CYS A 55 4.367 -4.466 1.468 1.00 0.00 H new ATOM 0 HA CYS A 55 6.225 -2.752 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.346 -4.876 3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.115 -3.584 4.893 1.00 0.00 H new ATOM 848 N PRO A 56 6.593 -6.085 2.859 1.00 0.00 N ATOM 849 CA PRO A 56 7.592 -7.129 2.995 1.00 0.00 C ATOM 850 C PRO A 56 8.225 -7.472 1.646 1.00 0.00 C ATOM 851 O PRO A 56 8.034 -6.751 0.663 1.00 0.00 O ATOM 852 CB PRO A 56 6.769 -8.300 3.529 1.00 0.00 C ATOM 853 CG PRO A 56 5.375 -8.087 3.012 1.00 0.00 C ATOM 854 CD PRO A 56 5.296 -6.672 2.483 1.00 0.00 C ATOM 0 HA PRO A 56 8.427 -6.850 3.638 1.00 0.00 H new ATOM 0 HB2 PRO A 56 7.173 -9.252 3.184 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.783 -8.324 4.619 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.145 -8.804 2.224 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.644 -8.241 3.806 1.00 0.00 H new ATOM 0 HD2 PRO A 56 5.147 -6.656 1.403 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.465 -6.124 2.927 1.00 0.00 H new ATOM 862 N HIS A 57 8.963 -8.572 1.589 1.00 0.00 N ATOM 863 CA HIS A 57 9.593 -8.988 0.343 1.00 0.00 C ATOM 864 C HIS A 57 8.776 -10.094 -0.311 1.00 0.00 C ATOM 865 O HIS A 57 7.635 -10.346 0.080 1.00 0.00 O ATOM 866 CB HIS A 57 11.052 -9.423 0.574 1.00 0.00 C ATOM 867 CG HIS A 57 11.245 -10.491 1.612 1.00 0.00 C ATOM 868 ND1 HIS A 57 10.862 -11.803 1.434 1.00 0.00 N ATOM 869 CD2 HIS A 57 11.804 -10.428 2.846 1.00 0.00 C ATOM 870 CE1 HIS A 57 11.177 -12.502 2.511 1.00 0.00 C ATOM 871 NE2 HIS A 57 11.748 -11.690 3.382 1.00 0.00 N ATOM 0 H HIS A 57 9.139 -9.188 2.383 1.00 0.00 H new ATOM 0 HA HIS A 57 9.618 -8.135 -0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 57 11.462 -9.779 -0.371 1.00 0.00 H new ATOM 0 HB3 HIS A 57 11.634 -8.548 0.864 1.00 0.00 H new ATOM 0 HD2 HIS A 57 12.216 -9.549 3.319 1.00 0.00 H new ATOM 0 HE1 HIS A 57 10.998 -13.557 2.654 1.00 0.00 H new ATOM 0 HE2 HIS A 57 12.092 -11.958 4.304 1.00 0.00 H new ATOM 879 N GLU A 58 9.351 -10.754 -1.306 1.00 0.00 N ATOM 880 CA GLU A 58 8.653 -11.828 -1.999 1.00 0.00 C ATOM 881 C GLU A 58 8.658 -13.108 -1.167 1.00 0.00 C ATOM 882 O GLU A 58 9.637 -13.858 -1.152 1.00 0.00 O ATOM 883 CB GLU A 58 9.253 -12.072 -3.395 1.00 0.00 C ATOM 884 CG GLU A 58 10.778 -12.146 -3.445 1.00 0.00 C ATOM 885 CD GLU A 58 11.450 -10.792 -3.364 1.00 0.00 C ATOM 886 OE1 GLU A 58 11.222 -9.959 -4.261 1.00 0.00 O ATOM 887 OE2 GLU A 58 12.195 -10.560 -2.394 1.00 0.00 O ATOM 0 H GLU A 58 10.293 -10.567 -1.650 1.00 0.00 H new ATOM 0 HA GLU A 58 7.616 -11.520 -2.134 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.847 -13.004 -3.789 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.922 -11.274 -4.059 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.131 -12.768 -2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.080 -12.638 -4.369 1.00 0.00 H new ATOM 894 N ALA A 59 7.553 -13.338 -0.465 1.00 0.00 N ATOM 895 CA ALA A 59 7.397 -14.511 0.386 1.00 0.00 C ATOM 896 C ALA A 59 5.935 -14.704 0.756 1.00 0.00 C ATOM 897 O ALA A 59 5.205 -15.346 -0.019 1.00 0.00 O ATOM 898 CB ALA A 59 8.231 -14.379 1.651 1.00 0.00 C ATOM 0 H ALA A 59 6.743 -12.718 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 59 7.745 -15.380 -0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.097 -15.267 2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.283 -14.278 1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.911 -13.498 2.207 1.00 0.00 H new TER 904 ALA A 59