USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=12 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 8 LYS NZ :NH3+ 174:sc= -1 (180deg=-1.23) USER MOD Set 1.2: A 66 HIS : no HD1:sc= -3.62 X(o=-4.6,f=-4.5!) USER MOD Set 2.1: A 5 TYR OH : rot 30:sc= -0.371 USER MOD Set 2.2: A 39 GLN : amide:sc= -20.7! C(o=-21!,f=-13!) USER MOD Single : A 1 ALA N :NH3+ -97:sc= 0.0902 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.29) USER MOD Single : A 11 ASN : amide:sc= -1.16 K(o=-1.2,f=-7!) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.191 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0603 K(o=0.06,f=-4.9!) USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.218 (180deg=-0.886) USER MOD Single : A 22 SER OG : rot 84:sc= 0.531 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -2.37 K(o=-2.4,f=-3!) USER MOD Single : A 29 THR OG1 : rot -52:sc= 0.116 USER MOD Single : A 31 ASN : amide:sc= -2.03 K(o=-2,f=-1.1) USER MOD Single : A 35 SER OG : rot -1:sc= 1.15 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -4.51! K(o=-4.5!,f=-0.92) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=1.1) USER MOD Single : A 56 ASN : amide:sc= -0.776 K(o=-0.78,f=-3.5!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.857 0.059 0.678 1.00 0.00 N ATOM 2 CA ALA A 1 2.209 0.155 -0.733 1.00 0.00 C ATOM 3 C ALA A 1 2.279 -1.226 -1.376 1.00 0.00 C ATOM 4 O ALA A 1 2.259 -2.245 -0.685 1.00 0.00 O ATOM 5 CB ALA A 1 3.534 0.883 -0.898 1.00 0.00 C ATOM 0 H1 ALA A 1 0.835 0.215 0.792 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.105 -0.886 1.034 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.379 0.780 1.216 1.00 0.00 H new ATOM 0 HA ALA A 1 1.429 0.724 -1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.784 0.947 -1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.451 1.888 -0.483 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.317 0.337 -0.373 1.00 0.00 H new ATOM 11 N ARG A 2 2.359 -1.253 -2.703 1.00 0.00 N ATOM 12 CA ARG A 2 2.430 -2.510 -3.439 1.00 0.00 C ATOM 13 C ARG A 2 3.497 -2.443 -4.527 1.00 0.00 C ATOM 14 O ARG A 2 3.937 -1.360 -4.914 1.00 0.00 O ATOM 15 CB ARG A 2 1.071 -2.837 -4.061 1.00 0.00 C ATOM 16 CG ARG A 2 0.378 -1.634 -4.679 1.00 0.00 C ATOM 17 CD ARG A 2 0.634 -1.551 -6.176 1.00 0.00 C ATOM 18 NE ARG A 2 0.399 -0.207 -6.697 1.00 0.00 N ATOM 19 CZ ARG A 2 -0.798 0.244 -7.054 1.00 0.00 C ATOM 20 NH1 ARG A 2 -1.864 -0.537 -6.946 1.00 0.00 N ATOM 21 NH2 ARG A 2 -0.931 1.479 -7.521 1.00 0.00 N ATOM 0 H ARG A 2 2.376 -0.419 -3.290 1.00 0.00 H new ATOM 0 HA ARG A 2 2.701 -3.299 -2.738 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.206 -3.601 -4.827 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.424 -3.264 -3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.695 -1.697 -4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.731 -0.722 -4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.662 -1.846 -6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.013 -2.259 -6.694 1.00 0.00 H new ATOM 0 HE ARG A 2 1.198 0.420 -6.792 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.766 -1.487 -6.588 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.782 -0.188 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.113 2.083 -7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.851 1.824 -7.795 1.00 0.00 H new ATOM 35 N ASP A 3 3.911 -3.607 -5.015 1.00 0.00 N ATOM 36 CA ASP A 3 4.926 -3.682 -6.058 1.00 0.00 C ATOM 37 C ASP A 3 4.283 -3.848 -7.432 1.00 0.00 C ATOM 38 O ASP A 3 3.388 -4.673 -7.613 1.00 0.00 O ATOM 39 CB ASP A 3 5.884 -4.843 -5.786 1.00 0.00 C ATOM 40 CG ASP A 3 6.620 -4.689 -4.470 1.00 0.00 C ATOM 41 OD1 ASP A 3 6.049 -4.088 -3.536 1.00 0.00 O ATOM 42 OD2 ASP A 3 7.768 -5.172 -4.373 1.00 0.00 O ATOM 0 H ASP A 3 3.559 -4.512 -4.704 1.00 0.00 H new ATOM 0 HA ASP A 3 5.488 -2.748 -6.050 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.324 -5.778 -5.779 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.608 -4.911 -6.598 1.00 0.00 H new ATOM 47 N ALA A 4 4.745 -3.058 -8.396 1.00 0.00 N ATOM 48 CA ALA A 4 4.216 -3.119 -9.752 1.00 0.00 C ATOM 49 C ALA A 4 5.030 -2.243 -10.699 1.00 0.00 C ATOM 50 O ALA A 4 6.018 -1.628 -10.296 1.00 0.00 O ATOM 51 CB ALA A 4 2.754 -2.699 -9.767 1.00 0.00 C ATOM 0 H ALA A 4 5.485 -2.368 -8.262 1.00 0.00 H new ATOM 0 HA ALA A 4 4.290 -4.150 -10.099 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.371 -2.749 -10.786 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.177 -3.368 -9.129 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.665 -1.678 -9.396 1.00 0.00 H new ATOM 57 N TYR A 5 4.609 -2.190 -11.958 1.00 0.00 N ATOM 58 CA TYR A 5 5.301 -1.392 -12.962 1.00 0.00 C ATOM 59 C TYR A 5 4.834 0.060 -12.920 1.00 0.00 C ATOM 60 O TYR A 5 3.639 0.336 -12.810 1.00 0.00 O ATOM 61 CB TYR A 5 5.068 -1.975 -14.357 1.00 0.00 C ATOM 62 CG TYR A 5 5.442 -3.435 -14.473 1.00 0.00 C ATOM 63 CD1 TYR A 5 4.465 -4.423 -14.488 1.00 0.00 C ATOM 64 CD2 TYR A 5 6.771 -3.827 -14.568 1.00 0.00 C ATOM 65 CE1 TYR A 5 4.802 -5.759 -14.593 1.00 0.00 C ATOM 66 CE2 TYR A 5 7.117 -5.160 -14.675 1.00 0.00 C ATOM 67 CZ TYR A 5 6.129 -6.122 -14.687 1.00 0.00 C ATOM 68 OH TYR A 5 6.469 -7.451 -14.792 1.00 0.00 O ATOM 0 H TYR A 5 3.792 -2.691 -12.307 1.00 0.00 H new ATOM 0 HA TYR A 5 6.368 -1.418 -12.739 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.017 -1.856 -14.621 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.646 -1.402 -15.082 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.425 -4.142 -14.416 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.548 -3.076 -14.558 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.030 -6.515 -14.601 1.00 0.00 H new ATOM 0 HE2 TYR A 5 8.155 -5.447 -14.749 1.00 0.00 H new ATOM 0 HH TYR A 5 5.751 -7.937 -15.248 1.00 0.00 H new ATOM 78 N ILE A 6 5.785 0.983 -13.010 1.00 0.00 N ATOM 79 CA ILE A 6 5.473 2.407 -12.984 1.00 0.00 C ATOM 80 C ILE A 6 4.869 2.861 -14.309 1.00 0.00 C ATOM 81 O ILE A 6 5.364 2.512 -15.380 1.00 0.00 O ATOM 82 CB ILE A 6 6.724 3.253 -12.687 1.00 0.00 C ATOM 83 CG1 ILE A 6 6.408 4.742 -12.839 1.00 0.00 C ATOM 84 CG2 ILE A 6 7.866 2.852 -13.609 1.00 0.00 C ATOM 85 CD1 ILE A 6 7.317 5.639 -12.029 1.00 0.00 C ATOM 0 H ILE A 6 6.778 0.771 -13.102 1.00 0.00 H new ATOM 0 HA ILE A 6 4.746 2.556 -12.185 1.00 0.00 H new ATOM 0 HB ILE A 6 7.032 3.069 -11.658 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.485 5.016 -13.891 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.375 4.918 -12.538 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.743 3.459 -13.387 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.105 1.800 -13.456 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.569 3.010 -14.646 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.035 6.680 -12.186 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.223 5.393 -10.971 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.350 5.492 -12.345 1.00 0.00 H new ATOM 97 N ALA A 7 3.797 3.642 -14.228 1.00 0.00 N ATOM 98 CA ALA A 7 3.128 4.147 -15.420 1.00 0.00 C ATOM 99 C ALA A 7 3.656 5.526 -15.803 1.00 0.00 C ATOM 100 O ALA A 7 4.190 6.253 -14.965 1.00 0.00 O ATOM 101 CB ALA A 7 1.623 4.199 -15.199 1.00 0.00 C ATOM 0 H ALA A 7 3.373 3.939 -13.349 1.00 0.00 H new ATOM 0 HA ALA A 7 3.340 3.464 -16.242 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.136 4.578 -16.098 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.252 3.197 -14.981 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.401 4.859 -14.360 1.00 0.00 H new ATOM 107 N LYS A 8 3.503 5.880 -17.075 1.00 0.00 N ATOM 108 CA LYS A 8 3.964 7.172 -17.570 1.00 0.00 C ATOM 109 C LYS A 8 2.963 7.765 -18.557 1.00 0.00 C ATOM 110 O LYS A 8 2.040 7.094 -19.019 1.00 0.00 O ATOM 111 CB LYS A 8 5.332 7.027 -18.240 1.00 0.00 C ATOM 112 CG LYS A 8 5.291 7.197 -19.749 1.00 0.00 C ATOM 113 CD LYS A 8 6.662 6.991 -20.370 1.00 0.00 C ATOM 114 CE LYS A 8 6.566 6.279 -21.710 1.00 0.00 C ATOM 115 NZ LYS A 8 5.499 6.859 -22.571 1.00 0.00 N ATOM 0 H LYS A 8 3.063 5.290 -17.782 1.00 0.00 H new ATOM 0 HA LYS A 8 4.053 7.848 -16.719 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.014 7.765 -17.818 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.740 6.044 -18.004 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.586 6.485 -20.177 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.926 8.194 -19.994 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.151 7.956 -20.504 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.286 6.409 -19.692 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.524 6.344 -22.225 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.364 5.221 -21.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.532 6.416 -23.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.570 6.684 -22.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.649 7.884 -22.666 1.00 0.00 H new ATOM 129 N PRO A 9 3.149 9.051 -18.889 1.00 0.00 N ATOM 130 CA PRO A 9 2.273 9.761 -19.826 1.00 0.00 C ATOM 131 C PRO A 9 2.434 9.265 -21.259 1.00 0.00 C ATOM 132 O PRO A 9 3.447 9.531 -21.908 1.00 0.00 O ATOM 133 CB PRO A 9 2.733 11.216 -19.708 1.00 0.00 C ATOM 134 CG PRO A 9 4.149 11.130 -19.252 1.00 0.00 C ATOM 135 CD PRO A 9 4.228 9.911 -18.376 1.00 0.00 C ATOM 0 HA PRO A 9 1.219 9.613 -19.591 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.656 11.734 -20.664 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.120 11.768 -18.995 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.828 11.045 -20.101 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.437 12.026 -18.701 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.200 9.424 -18.452 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.078 10.161 -17.326 1.00 0.00 H new ATOM 143 N HIS A 10 1.430 8.544 -21.748 1.00 0.00 N ATOM 144 CA HIS A 10 0.245 8.247 -20.952 1.00 0.00 C ATOM 145 C HIS A 10 -0.099 6.762 -21.024 1.00 0.00 C ATOM 146 O HIS A 10 -0.202 6.191 -22.109 1.00 0.00 O ATOM 147 CB HIS A 10 -0.942 9.081 -21.435 1.00 0.00 C ATOM 148 CG HIS A 10 -1.078 10.394 -20.729 1.00 0.00 C ATOM 149 ND1 HIS A 10 -1.989 10.615 -19.718 1.00 0.00 N ATOM 150 CD2 HIS A 10 -0.410 11.560 -20.892 1.00 0.00 C ATOM 151 CE1 HIS A 10 -1.877 11.860 -19.291 1.00 0.00 C ATOM 152 NE2 HIS A 10 -0.925 12.455 -19.986 1.00 0.00 N ATOM 0 H HIS A 10 1.414 8.155 -22.691 1.00 0.00 H new ATOM 0 HA HIS A 10 0.461 8.503 -19.915 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.837 9.262 -22.505 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.859 8.507 -21.297 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.381 11.751 -21.602 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.464 12.314 -18.507 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.621 13.422 -19.869 1.00 0.00 H new ATOM 160 N ASN A 11 -0.275 6.143 -19.861 1.00 0.00 N ATOM 161 CA ASN A 11 -0.605 4.724 -19.792 1.00 0.00 C ATOM 162 C ASN A 11 0.470 3.882 -20.471 1.00 0.00 C ATOM 163 O ASN A 11 0.173 2.866 -21.101 1.00 0.00 O ATOM 164 CB ASN A 11 -1.963 4.463 -20.447 1.00 0.00 C ATOM 165 CG ASN A 11 -2.620 3.197 -19.932 1.00 0.00 C ATOM 166 OD1 ASN A 11 -3.429 3.238 -19.005 1.00 0.00 O ATOM 167 ND2 ASN A 11 -2.273 2.065 -20.532 1.00 0.00 N ATOM 0 H ASN A 11 -0.195 6.602 -18.954 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.655 4.438 -18.741 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.621 5.312 -20.262 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.834 4.389 -21.527 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.681 1.181 -20.228 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.598 2.079 -21.297 1.00 0.00 H new ATOM 174 N CYS A 12 1.721 4.310 -20.338 1.00 0.00 N ATOM 175 CA CYS A 12 2.842 3.596 -20.938 1.00 0.00 C ATOM 176 C CYS A 12 3.824 3.128 -19.868 1.00 0.00 C ATOM 177 O CYS A 12 3.939 3.739 -18.806 1.00 0.00 O ATOM 178 CB CYS A 12 3.560 4.490 -21.950 1.00 0.00 C ATOM 179 SG CYS A 12 2.483 5.722 -22.751 1.00 0.00 S ATOM 0 H CYS A 12 1.984 5.148 -19.820 1.00 0.00 H new ATOM 0 HA CYS A 12 2.449 2.720 -21.453 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.375 5.009 -21.446 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.009 3.862 -22.719 1.00 0.00 H new ATOM 184 N VAL A 13 4.532 2.041 -20.158 1.00 0.00 N ATOM 185 CA VAL A 13 5.506 1.492 -19.222 1.00 0.00 C ATOM 186 C VAL A 13 6.853 2.193 -19.355 1.00 0.00 C ATOM 187 O VAL A 13 7.170 2.758 -20.403 1.00 0.00 O ATOM 188 CB VAL A 13 5.703 -0.020 -19.440 1.00 0.00 C ATOM 189 CG1 VAL A 13 4.430 -0.653 -19.979 1.00 0.00 C ATOM 190 CG2 VAL A 13 6.873 -0.274 -20.378 1.00 0.00 C ATOM 0 H VAL A 13 4.449 1.523 -21.033 1.00 0.00 H new ATOM 0 HA VAL A 13 5.111 1.659 -18.220 1.00 0.00 H new ATOM 0 HB VAL A 13 5.930 -0.481 -18.479 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.589 -1.721 -20.126 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.619 -0.502 -19.267 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.168 -0.190 -20.931 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.998 -1.347 -20.521 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.678 0.200 -21.340 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.783 0.143 -19.946 1.00 0.00 H new ATOM 200 N TYR A 14 7.643 2.154 -18.288 1.00 0.00 N ATOM 201 CA TYR A 14 8.956 2.788 -18.285 1.00 0.00 C ATOM 202 C TYR A 14 10.047 1.783 -18.645 1.00 0.00 C ATOM 203 O TYR A 14 10.473 0.988 -17.809 1.00 0.00 O ATOM 204 CB TYR A 14 9.246 3.402 -16.915 1.00 0.00 C ATOM 205 CG TYR A 14 8.807 4.844 -16.793 1.00 0.00 C ATOM 206 CD1 TYR A 14 7.625 5.178 -16.143 1.00 0.00 C ATOM 207 CD2 TYR A 14 9.573 5.872 -17.328 1.00 0.00 C ATOM 208 CE1 TYR A 14 7.219 6.494 -16.030 1.00 0.00 C ATOM 209 CE2 TYR A 14 9.176 7.190 -17.218 1.00 0.00 C ATOM 210 CZ TYR A 14 7.998 7.496 -16.568 1.00 0.00 C ATOM 211 OH TYR A 14 7.599 8.809 -16.458 1.00 0.00 O ATOM 0 H TYR A 14 7.397 1.690 -17.414 1.00 0.00 H new ATOM 0 HA TYR A 14 8.952 3.578 -19.036 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.744 2.812 -16.148 1.00 0.00 H new ATOM 0 HB3 TYR A 14 10.316 3.339 -16.717 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.013 4.396 -15.719 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.495 5.636 -17.839 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.297 6.736 -15.523 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.784 7.977 -17.638 1.00 0.00 H new ATOM 0 HH TYR A 14 8.261 9.389 -16.889 1.00 0.00 H new ATOM 221 N GLU A 15 10.493 1.828 -19.896 1.00 0.00 N ATOM 222 CA GLU A 15 11.534 0.922 -20.368 1.00 0.00 C ATOM 223 C GLU A 15 12.852 1.183 -19.644 1.00 0.00 C ATOM 224 O GLU A 15 13.276 2.330 -19.498 1.00 0.00 O ATOM 225 CB GLU A 15 11.729 1.076 -21.878 1.00 0.00 C ATOM 226 CG GLU A 15 12.428 -0.108 -22.525 1.00 0.00 C ATOM 227 CD GLU A 15 12.217 -0.161 -24.026 1.00 0.00 C ATOM 228 OE1 GLU A 15 12.895 -0.972 -24.691 1.00 0.00 O ATOM 229 OE2 GLU A 15 11.375 0.608 -24.534 1.00 0.00 O ATOM 0 H GLU A 15 10.150 2.481 -20.601 1.00 0.00 H new ATOM 0 HA GLU A 15 11.217 -0.098 -20.152 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.756 1.215 -22.349 1.00 0.00 H new ATOM 0 HB3 GLU A 15 12.308 1.979 -22.071 1.00 0.00 H new ATOM 0 HG2 GLU A 15 13.496 -0.055 -22.314 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.060 -1.031 -22.077 1.00 0.00 H new ATOM 236 N CYS A 16 13.494 0.112 -19.192 1.00 0.00 N ATOM 237 CA CYS A 16 14.763 0.223 -18.482 1.00 0.00 C ATOM 238 C CYS A 16 15.931 0.283 -19.462 1.00 0.00 C ATOM 239 O CYS A 16 16.005 -0.505 -20.406 1.00 0.00 O ATOM 240 CB CYS A 16 14.943 -0.960 -17.529 1.00 0.00 C ATOM 241 SG CYS A 16 15.742 -2.411 -18.286 1.00 0.00 S ATOM 0 H CYS A 16 13.156 -0.844 -19.305 1.00 0.00 H new ATOM 0 HA CYS A 16 14.748 1.147 -17.905 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.537 -0.637 -16.674 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.966 -1.255 -17.145 1.00 0.00 H new ATOM 246 N TYR A 17 16.842 1.222 -19.232 1.00 0.00 N ATOM 247 CA TYR A 17 18.005 1.386 -20.095 1.00 0.00 C ATOM 248 C TYR A 17 19.299 1.238 -19.299 1.00 0.00 C ATOM 249 O TYR A 17 20.342 1.764 -19.685 1.00 0.00 O ATOM 250 CB TYR A 17 17.969 2.753 -20.780 1.00 0.00 C ATOM 251 CG TYR A 17 18.848 2.838 -22.008 1.00 0.00 C ATOM 252 CD1 TYR A 17 18.716 1.924 -23.046 1.00 0.00 C ATOM 253 CD2 TYR A 17 19.811 3.832 -22.129 1.00 0.00 C ATOM 254 CE1 TYR A 17 19.517 1.998 -24.169 1.00 0.00 C ATOM 255 CE2 TYR A 17 20.616 3.914 -23.249 1.00 0.00 C ATOM 256 CZ TYR A 17 20.465 2.995 -24.266 1.00 0.00 C ATOM 257 OH TYR A 17 21.265 3.072 -25.383 1.00 0.00 O ATOM 0 H TYR A 17 16.797 1.881 -18.455 1.00 0.00 H new ATOM 0 HA TYR A 17 17.975 0.605 -20.855 1.00 0.00 H new ATOM 0 HB2 TYR A 17 16.941 2.982 -21.062 1.00 0.00 H new ATOM 0 HB3 TYR A 17 18.281 3.516 -20.067 1.00 0.00 H new ATOM 0 HD1 TYR A 17 17.974 1.142 -22.974 1.00 0.00 H new ATOM 0 HD2 TYR A 17 19.932 4.553 -21.334 1.00 0.00 H new ATOM 0 HE1 TYR A 17 19.402 1.279 -24.967 1.00 0.00 H new ATOM 0 HE2 TYR A 17 21.359 4.694 -23.328 1.00 0.00 H new ATOM 0 HH TYR A 17 21.879 3.831 -25.294 1.00 0.00 H new ATOM 267 N ASN A 18 19.221 0.517 -18.185 1.00 0.00 N ATOM 268 CA ASN A 18 20.385 0.298 -17.334 1.00 0.00 C ATOM 269 C ASN A 18 20.238 -0.992 -16.533 1.00 0.00 C ATOM 270 O ASN A 18 19.876 -0.984 -15.356 1.00 0.00 O ATOM 271 CB ASN A 18 20.578 1.482 -16.384 1.00 0.00 C ATOM 272 CG ASN A 18 22.032 1.692 -16.010 1.00 0.00 C ATOM 273 OD1 ASN A 18 22.825 0.750 -16.002 1.00 0.00 O ATOM 274 ND2 ASN A 18 22.390 2.933 -15.698 1.00 0.00 N ATOM 0 H ASN A 18 18.365 0.075 -17.851 1.00 0.00 H new ATOM 0 HA ASN A 18 21.262 0.209 -17.976 1.00 0.00 H new ATOM 0 HB2 ASN A 18 20.192 2.387 -16.853 1.00 0.00 H new ATOM 0 HB3 ASN A 18 19.993 1.317 -15.479 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.355 3.135 -15.439 1.00 0.00 H new ATOM 0 HD22 ASN A 18 21.699 3.683 -15.718 1.00 0.00 H new ATOM 281 N PRO A 19 20.526 -2.129 -17.184 1.00 0.00 N ATOM 282 CA PRO A 19 20.435 -3.448 -16.552 1.00 0.00 C ATOM 283 C PRO A 19 21.516 -3.663 -15.499 1.00 0.00 C ATOM 284 O PRO A 19 21.357 -4.473 -14.585 1.00 0.00 O ATOM 285 CB PRO A 19 20.628 -4.416 -17.722 1.00 0.00 C ATOM 286 CG PRO A 19 21.408 -3.643 -18.728 1.00 0.00 C ATOM 287 CD PRO A 19 20.963 -2.214 -18.588 1.00 0.00 C ATOM 0 HA PRO A 19 19.492 -3.581 -16.022 1.00 0.00 H new ATOM 0 HB2 PRO A 19 21.163 -5.313 -17.410 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.671 -4.742 -18.128 1.00 0.00 H new ATOM 0 HG2 PRO A 19 22.479 -3.738 -18.548 1.00 0.00 H new ATOM 0 HG3 PRO A 19 21.220 -4.013 -19.736 1.00 0.00 H new ATOM 0 HD2 PRO A 19 21.775 -1.518 -18.799 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.152 -1.976 -19.276 1.00 0.00 H new ATOM 295 N LYS A 20 22.618 -2.931 -15.631 1.00 0.00 N ATOM 296 CA LYS A 20 23.727 -3.039 -14.691 1.00 0.00 C ATOM 297 C LYS A 20 23.616 -1.982 -13.596 1.00 0.00 C ATOM 298 O LYS A 20 24.146 -2.154 -12.499 1.00 0.00 O ATOM 299 CB LYS A 20 25.061 -2.892 -15.424 1.00 0.00 C ATOM 300 CG LYS A 20 25.231 -3.863 -16.580 1.00 0.00 C ATOM 301 CD LYS A 20 26.432 -3.504 -17.439 1.00 0.00 C ATOM 302 CE LYS A 20 27.715 -4.099 -16.879 1.00 0.00 C ATOM 303 NZ LYS A 20 27.652 -5.585 -16.808 1.00 0.00 N ATOM 0 H LYS A 20 22.766 -2.256 -16.381 1.00 0.00 H new ATOM 0 HA LYS A 20 23.683 -4.024 -14.227 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.148 -1.873 -15.801 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.874 -3.040 -14.714 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.350 -4.875 -16.192 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.330 -3.861 -17.194 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.275 -3.866 -18.455 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.528 -2.420 -17.498 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.557 -3.801 -17.504 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.898 -3.695 -15.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.613 -5.977 -16.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.222 -5.872 -15.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.077 -5.946 -17.596 1.00 0.00 H new ATOM 317 N GLY A 21 22.923 -0.890 -13.902 1.00 0.00 N ATOM 318 CA GLY A 21 22.755 0.178 -12.934 1.00 0.00 C ATOM 319 C GLY A 21 21.380 0.171 -12.297 1.00 0.00 C ATOM 320 O GLY A 21 20.522 -0.631 -12.664 1.00 0.00 O ATOM 0 H GLY A 21 22.475 -0.726 -14.803 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.513 0.082 -12.156 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.920 1.138 -13.424 1.00 0.00 H new ATOM 324 N SER A 22 21.170 1.067 -11.337 1.00 0.00 N ATOM 325 CA SER A 22 19.891 1.158 -10.643 1.00 0.00 C ATOM 326 C SER A 22 19.002 2.222 -11.279 1.00 0.00 C ATOM 327 O SER A 22 18.131 2.793 -10.623 1.00 0.00 O ATOM 328 CB SER A 22 20.111 1.479 -9.163 1.00 0.00 C ATOM 329 OG SER A 22 20.267 2.873 -8.962 1.00 0.00 O ATOM 0 H SER A 22 21.869 1.740 -11.023 1.00 0.00 H new ATOM 0 HA SER A 22 19.391 0.193 -10.728 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.265 1.117 -8.579 1.00 0.00 H new ATOM 0 HB3 SER A 22 20.996 0.955 -8.801 1.00 0.00 H new ATOM 0 HG SER A 22 19.385 3.295 -8.900 1.00 0.00 H new ATOM 335 N TYR A 23 19.228 2.482 -12.562 1.00 0.00 N ATOM 336 CA TYR A 23 18.450 3.479 -13.288 1.00 0.00 C ATOM 337 C TYR A 23 16.962 3.341 -12.979 1.00 0.00 C ATOM 338 O TYR A 23 16.279 4.327 -12.702 1.00 0.00 O ATOM 339 CB TYR A 23 18.685 3.343 -14.793 1.00 0.00 C ATOM 340 CG TYR A 23 18.170 4.517 -15.595 1.00 0.00 C ATOM 341 CD1 TYR A 23 17.120 4.363 -16.493 1.00 0.00 C ATOM 342 CD2 TYR A 23 18.734 5.779 -15.457 1.00 0.00 C ATOM 343 CE1 TYR A 23 16.647 5.432 -17.228 1.00 0.00 C ATOM 344 CE2 TYR A 23 18.266 6.854 -16.187 1.00 0.00 C ATOM 345 CZ TYR A 23 17.222 6.676 -17.072 1.00 0.00 C ATOM 346 OH TYR A 23 16.755 7.744 -17.802 1.00 0.00 O ATOM 0 H TYR A 23 19.943 2.016 -13.121 1.00 0.00 H new ATOM 0 HA TYR A 23 18.779 4.466 -12.963 1.00 0.00 H new ATOM 0 HB2 TYR A 23 19.753 3.229 -14.977 1.00 0.00 H new ATOM 0 HB3 TYR A 23 18.202 2.432 -15.147 1.00 0.00 H new ATOM 0 HD1 TYR A 23 16.667 3.391 -16.618 1.00 0.00 H new ATOM 0 HD2 TYR A 23 19.552 5.922 -14.767 1.00 0.00 H new ATOM 0 HE1 TYR A 23 15.831 5.295 -17.922 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.715 7.829 -16.066 1.00 0.00 H new ATOM 0 HH TYR A 23 17.268 8.547 -17.572 1.00 0.00 H new ATOM 356 N CYS A 24 16.467 2.109 -13.029 1.00 0.00 N ATOM 357 CA CYS A 24 15.061 1.838 -12.755 1.00 0.00 C ATOM 358 C CYS A 24 14.721 2.147 -11.300 1.00 0.00 C ATOM 359 O CYS A 24 13.713 2.789 -11.010 1.00 0.00 O ATOM 360 CB CYS A 24 14.731 0.377 -13.067 1.00 0.00 C ATOM 361 SG CYS A 24 12.991 -0.072 -12.772 1.00 0.00 S ATOM 0 H CYS A 24 17.019 1.282 -13.257 1.00 0.00 H new ATOM 0 HA CYS A 24 14.461 2.484 -13.396 1.00 0.00 H new ATOM 0 HB2 CYS A 24 14.975 0.175 -14.110 1.00 0.00 H new ATOM 0 HB3 CYS A 24 15.369 -0.266 -12.460 1.00 0.00 H new ATOM 366 N ASN A 25 15.571 1.686 -10.388 1.00 0.00 N ATOM 367 CA ASN A 25 15.361 1.912 -8.963 1.00 0.00 C ATOM 368 C ASN A 25 15.199 3.400 -8.667 1.00 0.00 C ATOM 369 O ASN A 25 14.236 3.814 -8.020 1.00 0.00 O ATOM 370 CB ASN A 25 16.532 1.346 -8.157 1.00 0.00 C ATOM 371 CG ASN A 25 16.111 0.879 -6.777 1.00 0.00 C ATOM 372 OD1 ASN A 25 16.222 -0.303 -6.449 1.00 0.00 O ATOM 373 ND2 ASN A 25 15.626 1.807 -5.961 1.00 0.00 N ATOM 0 H ASN A 25 16.412 1.153 -10.611 1.00 0.00 H new ATOM 0 HA ASN A 25 14.445 1.398 -8.670 1.00 0.00 H new ATOM 0 HB2 ASN A 25 16.974 0.511 -8.701 1.00 0.00 H new ATOM 0 HB3 ASN A 25 17.305 2.108 -8.060 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.327 1.553 -5.020 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.552 2.775 -6.275 1.00 0.00 H new ATOM 380 N ASP A 26 16.146 4.200 -9.146 1.00 0.00 N ATOM 381 CA ASP A 26 16.108 5.642 -8.934 1.00 0.00 C ATOM 382 C ASP A 26 14.789 6.229 -9.429 1.00 0.00 C ATOM 383 O ASP A 26 14.104 6.946 -8.698 1.00 0.00 O ATOM 384 CB ASP A 26 17.280 6.315 -9.649 1.00 0.00 C ATOM 385 CG ASP A 26 18.542 6.327 -8.809 1.00 0.00 C ATOM 386 OD1 ASP A 26 19.101 7.422 -8.593 1.00 0.00 O ATOM 387 OD2 ASP A 26 18.969 5.240 -8.366 1.00 0.00 O ATOM 0 H ASP A 26 16.949 3.874 -9.684 1.00 0.00 H new ATOM 0 HA ASP A 26 16.190 5.830 -7.863 1.00 0.00 H new ATOM 0 HB2 ASP A 26 17.476 5.795 -10.587 1.00 0.00 H new ATOM 0 HB3 ASP A 26 17.007 7.339 -9.903 1.00 0.00 H new ATOM 392 N LEU A 27 14.441 5.922 -10.673 1.00 0.00 N ATOM 393 CA LEU A 27 13.205 6.420 -11.267 1.00 0.00 C ATOM 394 C LEU A 27 11.991 5.955 -10.467 1.00 0.00 C ATOM 395 O LEU A 27 11.007 6.683 -10.333 1.00 0.00 O ATOM 396 CB LEU A 27 13.086 5.947 -12.717 1.00 0.00 C ATOM 397 CG LEU A 27 11.665 5.706 -13.230 1.00 0.00 C ATOM 398 CD1 LEU A 27 10.842 6.981 -13.141 1.00 0.00 C ATOM 399 CD2 LEU A 27 11.696 5.186 -14.660 1.00 0.00 C ATOM 0 H LEU A 27 14.997 5.330 -11.291 1.00 0.00 H new ATOM 0 HA LEU A 27 13.235 7.509 -11.248 1.00 0.00 H new ATOM 0 HB2 LEU A 27 13.562 6.687 -13.360 1.00 0.00 H new ATOM 0 HB3 LEU A 27 13.651 5.021 -12.824 1.00 0.00 H new ATOM 0 HG LEU A 27 11.195 4.951 -12.600 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.834 6.790 -13.510 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.792 7.310 -12.103 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.309 7.758 -13.746 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.677 5.020 -15.009 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.185 5.918 -15.303 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.248 4.247 -14.694 1.00 0.00 H new ATOM 411 N CYS A 28 12.069 4.740 -9.936 1.00 0.00 N ATOM 412 CA CYS A 28 10.979 4.178 -9.148 1.00 0.00 C ATOM 413 C CYS A 28 10.768 4.976 -7.864 1.00 0.00 C ATOM 414 O CYS A 28 9.658 5.422 -7.571 1.00 0.00 O ATOM 415 CB CYS A 28 11.267 2.714 -8.810 1.00 0.00 C ATOM 416 SG CYS A 28 10.682 1.532 -10.066 1.00 0.00 S ATOM 0 H CYS A 28 12.876 4.125 -10.037 1.00 0.00 H new ATOM 0 HA CYS A 28 10.068 4.234 -9.744 1.00 0.00 H new ATOM 0 HB2 CYS A 28 12.342 2.587 -8.680 1.00 0.00 H new ATOM 0 HB3 CYS A 28 10.800 2.474 -7.855 1.00 0.00 H new ATOM 421 N THR A 29 11.842 5.153 -7.101 1.00 0.00 N ATOM 422 CA THR A 29 11.776 5.896 -5.849 1.00 0.00 C ATOM 423 C THR A 29 11.377 7.347 -6.091 1.00 0.00 C ATOM 424 O THR A 29 10.838 8.008 -5.204 1.00 0.00 O ATOM 425 CB THR A 29 13.125 5.864 -5.105 1.00 0.00 C ATOM 426 OG1 THR A 29 13.933 6.975 -5.507 1.00 0.00 O ATOM 427 CG2 THR A 29 13.865 4.564 -5.383 1.00 0.00 C ATOM 0 H THR A 29 12.768 4.792 -7.329 1.00 0.00 H new ATOM 0 HA THR A 29 11.018 5.411 -5.234 1.00 0.00 H new ATOM 0 HB THR A 29 12.927 5.929 -4.035 1.00 0.00 H new ATOM 0 HG1 THR A 29 13.991 7.000 -6.485 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.814 4.564 -4.847 1.00 0.00 H new ATOM 0 HG22 THR A 29 13.259 3.722 -5.048 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.052 4.474 -6.453 1.00 0.00 H new ATOM 435 N GLU A 30 11.645 7.836 -7.298 1.00 0.00 N ATOM 436 CA GLU A 30 11.313 9.211 -7.655 1.00 0.00 C ATOM 437 C GLU A 30 9.813 9.461 -7.519 1.00 0.00 C ATOM 438 O GLU A 30 9.374 10.601 -7.375 1.00 0.00 O ATOM 439 CB GLU A 30 11.764 9.512 -9.086 1.00 0.00 C ATOM 440 CG GLU A 30 13.093 10.243 -9.163 1.00 0.00 C ATOM 441 CD GLU A 30 13.262 11.012 -10.459 1.00 0.00 C ATOM 442 OE1 GLU A 30 14.296 11.695 -10.613 1.00 0.00 O ATOM 443 OE2 GLU A 30 12.360 10.931 -11.319 1.00 0.00 O ATOM 0 H GLU A 30 12.090 7.302 -8.044 1.00 0.00 H new ATOM 0 HA GLU A 30 11.838 9.875 -6.969 1.00 0.00 H new ATOM 0 HB2 GLU A 30 11.841 8.575 -9.638 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.000 10.112 -9.581 1.00 0.00 H new ATOM 0 HG2 GLU A 30 13.173 10.933 -8.323 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.906 9.523 -9.063 1.00 0.00 H new ATOM 450 N ASN A 31 9.033 8.386 -7.567 1.00 0.00 N ATOM 451 CA ASN A 31 7.583 8.488 -7.450 1.00 0.00 C ATOM 452 C ASN A 31 7.118 8.066 -6.060 1.00 0.00 C ATOM 453 O ASN A 31 5.960 7.699 -5.866 1.00 0.00 O ATOM 454 CB ASN A 31 6.903 7.622 -8.512 1.00 0.00 C ATOM 455 CG ASN A 31 7.256 8.053 -9.923 1.00 0.00 C ATOM 456 OD1 ASN A 31 6.423 8.605 -10.642 1.00 0.00 O ATOM 457 ND2 ASN A 31 8.497 7.802 -10.325 1.00 0.00 N ATOM 0 H ASN A 31 9.381 7.435 -7.686 1.00 0.00 H new ATOM 0 HA ASN A 31 7.303 9.530 -7.606 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.194 6.581 -8.369 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.822 7.671 -8.380 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.793 8.069 -11.264 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.154 7.342 -9.695 1.00 0.00 H new ATOM 464 N GLY A 32 8.030 8.122 -5.094 1.00 0.00 N ATOM 465 CA GLY A 32 7.695 7.743 -3.734 1.00 0.00 C ATOM 466 C GLY A 32 7.780 6.246 -3.511 1.00 0.00 C ATOM 467 O GLY A 32 7.213 5.721 -2.553 1.00 0.00 O ATOM 0 H GLY A 32 8.995 8.423 -5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.369 8.249 -3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.686 8.085 -3.503 1.00 0.00 H new ATOM 471 N ALA A 33 8.490 5.557 -4.398 1.00 0.00 N ATOM 472 CA ALA A 33 8.648 4.112 -4.293 1.00 0.00 C ATOM 473 C ALA A 33 9.803 3.752 -3.364 1.00 0.00 C ATOM 474 O ALA A 33 10.788 4.483 -3.272 1.00 0.00 O ATOM 475 CB ALA A 33 8.867 3.503 -5.670 1.00 0.00 C ATOM 0 H ALA A 33 8.965 5.976 -5.197 1.00 0.00 H new ATOM 0 HA ALA A 33 7.732 3.702 -3.868 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.983 2.423 -5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.009 3.721 -6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.766 3.927 -6.117 1.00 0.00 H new ATOM 481 N GLU A 34 9.673 2.621 -2.677 1.00 0.00 N ATOM 482 CA GLU A 34 10.707 2.166 -1.754 1.00 0.00 C ATOM 483 C GLU A 34 11.908 1.609 -2.514 1.00 0.00 C ATOM 484 O GLU A 34 13.046 1.713 -2.057 1.00 0.00 O ATOM 485 CB GLU A 34 10.146 1.099 -0.812 1.00 0.00 C ATOM 486 CG GLU A 34 10.694 1.187 0.602 1.00 0.00 C ATOM 487 CD GLU A 34 10.073 0.164 1.534 1.00 0.00 C ATOM 488 OE1 GLU A 34 10.545 -0.992 1.543 1.00 0.00 O ATOM 489 OE2 GLU A 34 9.116 0.519 2.253 1.00 0.00 O ATOM 0 H GLU A 34 8.863 2.004 -2.742 1.00 0.00 H new ATOM 0 HA GLU A 34 11.037 3.023 -1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.060 1.191 -0.778 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.370 0.113 -1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.774 1.043 0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 34 10.514 2.188 0.996 1.00 0.00 H new ATOM 496 N SER A 35 11.644 1.018 -3.675 1.00 0.00 N ATOM 497 CA SER A 35 12.702 0.441 -4.496 1.00 0.00 C ATOM 498 C SER A 35 12.223 0.232 -5.929 1.00 0.00 C ATOM 499 O SER A 35 11.064 0.487 -6.253 1.00 0.00 O ATOM 500 CB SER A 35 13.169 -0.889 -3.903 1.00 0.00 C ATOM 501 OG SER A 35 13.878 -0.687 -2.692 1.00 0.00 O ATOM 0 H SER A 35 10.707 0.926 -4.068 1.00 0.00 H new ATOM 0 HA SER A 35 13.540 1.138 -4.509 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.308 -1.532 -3.721 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.807 -1.406 -4.620 1.00 0.00 H new ATOM 0 HG SER A 35 13.938 0.273 -2.504 1.00 0.00 H new ATOM 507 N GLY A 36 13.126 -0.236 -6.786 1.00 0.00 N ATOM 508 CA GLY A 36 12.779 -0.472 -8.175 1.00 0.00 C ATOM 509 C GLY A 36 13.883 -1.179 -8.937 1.00 0.00 C ATOM 510 O GLY A 36 15.060 -1.046 -8.603 1.00 0.00 O ATOM 0 H GLY A 36 14.092 -0.456 -6.543 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.869 -1.070 -8.222 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.560 0.480 -8.658 1.00 0.00 H new ATOM 514 N TYR A 37 13.502 -1.934 -9.961 1.00 0.00 N ATOM 515 CA TYR A 37 14.468 -2.669 -10.769 1.00 0.00 C ATOM 516 C TYR A 37 13.927 -2.915 -12.174 1.00 0.00 C ATOM 517 O TYR A 37 12.720 -2.850 -12.408 1.00 0.00 O ATOM 518 CB TYR A 37 14.815 -4.001 -10.103 1.00 0.00 C ATOM 519 CG TYR A 37 13.881 -5.129 -10.482 1.00 0.00 C ATOM 520 CD1 TYR A 37 12.524 -5.059 -10.195 1.00 0.00 C ATOM 521 CD2 TYR A 37 14.357 -6.264 -11.127 1.00 0.00 C ATOM 522 CE1 TYR A 37 11.667 -6.087 -10.539 1.00 0.00 C ATOM 523 CE2 TYR A 37 13.508 -7.296 -11.476 1.00 0.00 C ATOM 524 CZ TYR A 37 12.164 -7.203 -11.180 1.00 0.00 C ATOM 525 OH TYR A 37 11.315 -8.229 -11.525 1.00 0.00 O ATOM 0 H TYR A 37 12.531 -2.053 -10.251 1.00 0.00 H new ATOM 0 HA TYR A 37 15.372 -2.065 -10.848 1.00 0.00 H new ATOM 0 HB2 TYR A 37 15.834 -4.278 -10.373 1.00 0.00 H new ATOM 0 HB3 TYR A 37 14.796 -3.872 -9.021 1.00 0.00 H new ATOM 0 HD1 TYR A 37 12.132 -4.186 -9.694 1.00 0.00 H new ATOM 0 HD2 TYR A 37 15.409 -6.341 -11.359 1.00 0.00 H new ATOM 0 HE1 TYR A 37 10.614 -6.017 -10.307 1.00 0.00 H new ATOM 0 HE2 TYR A 37 13.894 -8.171 -11.978 1.00 0.00 H new ATOM 0 HH TYR A 37 11.824 -8.939 -11.970 1.00 0.00 H new ATOM 535 N CYS A 38 14.829 -3.201 -13.107 1.00 0.00 N ATOM 536 CA CYS A 38 14.446 -3.458 -14.490 1.00 0.00 C ATOM 537 C CYS A 38 13.869 -4.863 -14.642 1.00 0.00 C ATOM 538 O CYS A 38 14.547 -5.854 -14.373 1.00 0.00 O ATOM 539 CB CYS A 38 15.651 -3.287 -15.416 1.00 0.00 C ATOM 540 SG CYS A 38 15.412 -3.979 -17.084 1.00 0.00 S ATOM 0 H CYS A 38 15.832 -3.261 -12.930 1.00 0.00 H new ATOM 0 HA CYS A 38 13.678 -2.736 -14.768 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.880 -2.225 -15.504 1.00 0.00 H new ATOM 0 HB3 CYS A 38 16.518 -3.763 -14.958 1.00 0.00 H new ATOM 545 N GLN A 39 12.614 -4.938 -15.074 1.00 0.00 N ATOM 546 CA GLN A 39 11.947 -6.221 -15.261 1.00 0.00 C ATOM 547 C GLN A 39 12.038 -6.675 -16.714 1.00 0.00 C ATOM 548 O GLN A 39 11.516 -6.017 -17.614 1.00 0.00 O ATOM 549 CB GLN A 39 10.480 -6.123 -14.836 1.00 0.00 C ATOM 550 CG GLN A 39 9.621 -7.268 -15.348 1.00 0.00 C ATOM 551 CD GLN A 39 8.986 -6.966 -16.691 1.00 0.00 C ATOM 552 OE1 GLN A 39 7.954 -6.299 -16.766 1.00 0.00 O ATOM 553 NE2 GLN A 39 9.603 -7.455 -17.761 1.00 0.00 N ATOM 0 H GLN A 39 12.039 -4.126 -15.301 1.00 0.00 H new ATOM 0 HA GLN A 39 12.451 -6.959 -14.637 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.426 -6.098 -13.748 1.00 0.00 H new ATOM 0 HB3 GLN A 39 10.068 -5.181 -15.197 1.00 0.00 H new ATOM 0 HG2 GLN A 39 10.233 -8.166 -15.433 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.838 -7.483 -14.621 1.00 0.00 H new ATOM 0 HE21 GLN A 39 10.456 -8.003 -17.652 1.00 0.00 H new ATOM 0 HE22 GLN A 39 9.223 -7.283 -18.692 1.00 0.00 H new ATOM 562 N ILE A 40 12.705 -7.803 -16.934 1.00 0.00 N ATOM 563 CA ILE A 40 12.864 -8.345 -18.278 1.00 0.00 C ATOM 564 C ILE A 40 11.813 -9.412 -18.568 1.00 0.00 C ATOM 565 O ILE A 40 11.319 -9.523 -19.691 1.00 0.00 O ATOM 566 CB ILE A 40 14.265 -8.953 -18.478 1.00 0.00 C ATOM 567 CG1 ILE A 40 15.337 -8.009 -17.929 1.00 0.00 C ATOM 568 CG2 ILE A 40 14.511 -9.244 -19.951 1.00 0.00 C ATOM 569 CD1 ILE A 40 16.481 -7.770 -18.890 1.00 0.00 C ATOM 0 H ILE A 40 13.144 -8.359 -16.200 1.00 0.00 H new ATOM 0 HA ILE A 40 12.736 -7.513 -18.971 1.00 0.00 H new ATOM 0 HB ILE A 40 14.319 -9.893 -17.929 1.00 0.00 H new ATOM 0 HG12 ILE A 40 14.876 -7.053 -17.681 1.00 0.00 H new ATOM 0 HG13 ILE A 40 15.733 -8.422 -17.001 1.00 0.00 H new ATOM 0 HG21 ILE A 40 15.505 -9.673 -20.076 1.00 0.00 H new ATOM 0 HG22 ILE A 40 13.763 -9.950 -20.312 1.00 0.00 H new ATOM 0 HG23 ILE A 40 14.441 -8.318 -20.521 1.00 0.00 H new ATOM 0 HD11 ILE A 40 17.203 -7.092 -18.435 1.00 0.00 H new ATOM 0 HD12 ILE A 40 16.968 -8.718 -19.119 1.00 0.00 H new ATOM 0 HD13 ILE A 40 16.097 -7.328 -19.809 1.00 0.00 H new ATOM 581 N LEU A 41 11.475 -10.193 -17.549 1.00 0.00 N ATOM 582 CA LEU A 41 10.480 -11.251 -17.693 1.00 0.00 C ATOM 583 C LEU A 41 9.069 -10.699 -17.517 1.00 0.00 C ATOM 584 O LEU A 41 8.306 -11.173 -16.676 1.00 0.00 O ATOM 585 CB LEU A 41 10.736 -12.362 -16.673 1.00 0.00 C ATOM 586 CG LEU A 41 12.203 -12.709 -16.413 1.00 0.00 C ATOM 587 CD1 LEU A 41 12.337 -13.548 -15.152 1.00 0.00 C ATOM 588 CD2 LEU A 41 12.797 -13.440 -17.608 1.00 0.00 C ATOM 0 H LEU A 41 11.875 -10.114 -16.614 1.00 0.00 H new ATOM 0 HA LEU A 41 10.567 -11.663 -18.699 1.00 0.00 H new ATOM 0 HB2 LEU A 41 10.279 -12.072 -15.727 1.00 0.00 H new ATOM 0 HB3 LEU A 41 10.225 -13.263 -17.011 1.00 0.00 H new ATOM 0 HG LEU A 41 12.756 -11.781 -16.268 1.00 0.00 H new ATOM 0 HD11 LEU A 41 13.387 -13.785 -14.983 1.00 0.00 H new ATOM 0 HD12 LEU A 41 11.950 -12.989 -14.300 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.770 -14.472 -15.268 1.00 0.00 H new ATOM 0 HD21 LEU A 41 13.841 -13.679 -17.406 1.00 0.00 H new ATOM 0 HD22 LEU A 41 12.241 -14.361 -17.784 1.00 0.00 H new ATOM 0 HD23 LEU A 41 12.735 -12.804 -18.491 1.00 0.00 H new ATOM 600 N GLY A 42 8.727 -9.695 -18.319 1.00 0.00 N ATOM 601 CA GLY A 42 7.408 -9.096 -18.237 1.00 0.00 C ATOM 602 C GLY A 42 6.512 -9.509 -19.389 1.00 0.00 C ATOM 603 O GLY A 42 6.826 -10.444 -20.125 1.00 0.00 O ATOM 0 H GLY A 42 9.340 -9.286 -19.024 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.940 -9.383 -17.295 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.505 -8.010 -18.227 1.00 0.00 H new ATOM 607 N LYS A 43 5.392 -8.811 -19.544 1.00 0.00 N ATOM 608 CA LYS A 43 4.447 -9.108 -20.613 1.00 0.00 C ATOM 609 C LYS A 43 4.596 -8.118 -21.764 1.00 0.00 C ATOM 610 O LYS A 43 4.241 -8.418 -22.904 1.00 0.00 O ATOM 611 CB LYS A 43 3.013 -9.073 -20.079 1.00 0.00 C ATOM 612 CG LYS A 43 1.972 -9.489 -21.103 1.00 0.00 C ATOM 613 CD LYS A 43 1.379 -8.286 -21.817 1.00 0.00 C ATOM 614 CE LYS A 43 0.523 -8.706 -23.001 1.00 0.00 C ATOM 615 NZ LYS A 43 -0.899 -8.917 -22.611 1.00 0.00 N ATOM 0 H LYS A 43 5.117 -8.035 -18.942 1.00 0.00 H new ATOM 0 HA LYS A 43 4.665 -10.108 -20.988 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.941 -9.730 -19.212 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.788 -8.064 -19.733 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.426 -10.159 -21.833 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.177 -10.048 -20.609 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.775 -7.708 -21.117 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.182 -7.633 -22.160 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.577 -7.943 -23.777 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.922 -9.625 -23.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.449 -9.202 -23.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.954 -9.663 -21.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.288 -8.033 -22.225 1.00 0.00 H new ATOM 629 N TYR A 44 5.124 -6.938 -21.457 1.00 0.00 N ATOM 630 CA TYR A 44 5.320 -5.903 -22.466 1.00 0.00 C ATOM 631 C TYR A 44 6.805 -5.646 -22.702 1.00 0.00 C ATOM 632 O TYR A 44 7.196 -4.574 -23.161 1.00 0.00 O ATOM 633 CB TYR A 44 4.628 -4.608 -22.037 1.00 0.00 C ATOM 634 CG TYR A 44 3.410 -4.829 -21.170 1.00 0.00 C ATOM 635 CD1 TYR A 44 3.484 -4.697 -19.788 1.00 0.00 C ATOM 636 CD2 TYR A 44 2.186 -5.172 -21.730 1.00 0.00 C ATOM 637 CE1 TYR A 44 2.374 -4.899 -18.991 1.00 0.00 C ATOM 638 CE2 TYR A 44 1.071 -5.375 -20.941 1.00 0.00 C ATOM 639 CZ TYR A 44 1.170 -5.237 -19.572 1.00 0.00 C ATOM 640 OH TYR A 44 0.061 -5.440 -18.783 1.00 0.00 O ATOM 0 H TYR A 44 5.424 -6.674 -20.518 1.00 0.00 H new ATOM 0 HA TYR A 44 4.878 -6.252 -23.399 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.341 -3.988 -21.495 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.334 -4.052 -22.927 1.00 0.00 H new ATOM 0 HD1 TYR A 44 4.425 -4.432 -19.330 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.105 -5.282 -22.801 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.449 -4.793 -17.919 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.127 -5.640 -21.393 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.705 -5.670 -19.349 1.00 0.00 H new ATOM 650 N GLY A 45 7.628 -6.641 -22.385 1.00 0.00 N ATOM 651 CA GLY A 45 9.061 -6.505 -22.570 1.00 0.00 C ATOM 652 C GLY A 45 9.761 -6.002 -21.323 1.00 0.00 C ATOM 653 O GLY A 45 9.553 -6.528 -20.231 1.00 0.00 O ATOM 0 H GLY A 45 7.328 -7.538 -22.004 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.481 -7.470 -22.854 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.254 -5.818 -23.394 1.00 0.00 H new ATOM 657 N ASN A 46 10.596 -4.980 -21.486 1.00 0.00 N ATOM 658 CA ASN A 46 11.332 -4.408 -20.365 1.00 0.00 C ATOM 659 C ASN A 46 10.569 -3.235 -19.756 1.00 0.00 C ATOM 660 O ASN A 46 10.426 -2.184 -20.379 1.00 0.00 O ATOM 661 CB ASN A 46 12.718 -3.947 -20.819 1.00 0.00 C ATOM 662 CG ASN A 46 13.747 -5.060 -20.755 1.00 0.00 C ATOM 663 OD1 ASN A 46 14.411 -5.365 -21.746 1.00 0.00 O ATOM 664 ND2 ASN A 46 13.883 -5.673 -19.585 1.00 0.00 N ATOM 0 H ASN A 46 10.779 -4.532 -22.384 1.00 0.00 H new ATOM 0 HA ASN A 46 11.445 -5.181 -19.605 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.656 -3.571 -21.840 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.045 -3.117 -20.193 1.00 0.00 H new ATOM 0 HD21 ASN A 46 14.559 -6.430 -19.481 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.311 -5.387 -18.790 1.00 0.00 H new ATOM 671 N ALA A 47 10.081 -3.424 -18.534 1.00 0.00 N ATOM 672 CA ALA A 47 9.335 -2.382 -17.840 1.00 0.00 C ATOM 673 C ALA A 47 9.890 -2.151 -16.438 1.00 0.00 C ATOM 674 O ALA A 47 10.214 -3.100 -15.723 1.00 0.00 O ATOM 675 CB ALA A 47 7.859 -2.745 -17.772 1.00 0.00 C ATOM 0 H ALA A 47 10.189 -4.289 -18.005 1.00 0.00 H new ATOM 0 HA ALA A 47 9.444 -1.455 -18.403 1.00 0.00 H new ATOM 0 HB1 ALA A 47 7.314 -1.958 -17.251 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.464 -2.852 -18.782 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.740 -3.686 -17.234 1.00 0.00 H new ATOM 681 N CYS A 48 9.998 -0.885 -16.051 1.00 0.00 N ATOM 682 CA CYS A 48 10.514 -0.528 -14.735 1.00 0.00 C ATOM 683 C CYS A 48 9.548 -0.961 -13.636 1.00 0.00 C ATOM 684 O CYS A 48 8.479 -0.375 -13.468 1.00 0.00 O ATOM 685 CB CYS A 48 10.757 0.980 -14.650 1.00 0.00 C ATOM 686 SG CYS A 48 11.845 1.482 -13.279 1.00 0.00 S ATOM 0 H CYS A 48 9.735 -0.088 -16.631 1.00 0.00 H new ATOM 0 HA CYS A 48 11.460 -1.050 -14.590 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.193 1.320 -15.589 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.798 1.486 -14.542 1.00 0.00 H new ATOM 691 N TRP A 49 9.933 -1.990 -12.890 1.00 0.00 N ATOM 692 CA TRP A 49 9.102 -2.502 -11.806 1.00 0.00 C ATOM 693 C TRP A 49 9.504 -1.883 -10.472 1.00 0.00 C ATOM 694 O TRP A 49 10.625 -2.074 -10.000 1.00 0.00 O ATOM 695 CB TRP A 49 9.210 -4.026 -11.728 1.00 0.00 C ATOM 696 CG TRP A 49 8.527 -4.610 -10.529 1.00 0.00 C ATOM 697 CD1 TRP A 49 9.015 -4.668 -9.255 1.00 0.00 C ATOM 698 CD2 TRP A 49 7.231 -5.219 -10.493 1.00 0.00 C ATOM 699 NE1 TRP A 49 8.101 -5.277 -8.429 1.00 0.00 N ATOM 700 CE2 TRP A 49 6.998 -5.624 -9.164 1.00 0.00 C ATOM 701 CE3 TRP A 49 6.245 -5.460 -11.454 1.00 0.00 C ATOM 702 CZ2 TRP A 49 5.820 -6.256 -8.775 1.00 0.00 C ATOM 703 CZ3 TRP A 49 5.077 -6.088 -11.066 1.00 0.00 C ATOM 704 CH2 TRP A 49 4.872 -6.480 -9.736 1.00 0.00 C ATOM 0 H TRP A 49 10.815 -2.486 -13.016 1.00 0.00 H new ATOM 0 HA TRP A 49 8.068 -2.228 -12.015 1.00 0.00 H new ATOM 0 HB2 TRP A 49 8.779 -4.460 -12.630 1.00 0.00 H new ATOM 0 HB3 TRP A 49 10.263 -4.308 -11.711 1.00 0.00 H new ATOM 0 HD1 TRP A 49 9.978 -4.291 -8.943 1.00 0.00 H new ATOM 0 HE1 TRP A 49 8.224 -5.444 -7.430 1.00 0.00 H new ATOM 0 HE3 TRP A 49 6.393 -5.161 -12.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.660 -6.559 -7.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 4.309 -6.280 -11.800 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.948 -6.968 -9.464 1.00 0.00 H new ATOM 715 N CYS A 50 8.583 -1.140 -9.868 1.00 0.00 N ATOM 716 CA CYS A 50 8.841 -0.492 -8.588 1.00 0.00 C ATOM 717 C CYS A 50 8.322 -1.343 -7.433 1.00 0.00 C ATOM 718 O CYS A 50 7.277 -1.985 -7.543 1.00 0.00 O ATOM 719 CB CYS A 50 8.188 0.891 -8.552 1.00 0.00 C ATOM 720 SG CYS A 50 8.619 1.955 -9.966 1.00 0.00 S ATOM 0 H CYS A 50 7.650 -0.972 -10.245 1.00 0.00 H new ATOM 0 HA CYS A 50 9.919 -0.380 -8.477 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.105 0.769 -8.520 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.479 1.395 -7.630 1.00 0.00 H new ATOM 725 N ILE A 51 9.058 -1.341 -6.326 1.00 0.00 N ATOM 726 CA ILE A 51 8.671 -2.111 -5.151 1.00 0.00 C ATOM 727 C ILE A 51 8.204 -1.196 -4.024 1.00 0.00 C ATOM 728 O ILE A 51 8.830 -0.175 -3.741 1.00 0.00 O ATOM 729 CB ILE A 51 9.834 -2.983 -4.641 1.00 0.00 C ATOM 730 CG1 ILE A 51 10.147 -4.093 -5.646 1.00 0.00 C ATOM 731 CG2 ILE A 51 9.497 -3.573 -3.280 1.00 0.00 C ATOM 732 CD1 ILE A 51 10.937 -3.617 -6.845 1.00 0.00 C ATOM 0 H ILE A 51 9.925 -0.815 -6.219 1.00 0.00 H new ATOM 0 HA ILE A 51 7.848 -2.759 -5.455 1.00 0.00 H new ATOM 0 HB ILE A 51 10.719 -2.356 -4.534 1.00 0.00 H new ATOM 0 HG12 ILE A 51 10.706 -4.881 -5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.212 -4.535 -5.989 1.00 0.00 H new ATOM 0 HG21 ILE A 51 10.329 -4.186 -2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 51 9.319 -2.767 -2.568 1.00 0.00 H new ATOM 0 HG23 ILE A 51 8.601 -4.189 -3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 51 11.123 -4.456 -7.515 1.00 0.00 H new ATOM 0 HD12 ILE A 51 10.370 -2.850 -7.373 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.888 -3.201 -6.512 1.00 0.00 H new ATOM 744 N GLN A 52 7.102 -1.572 -3.383 1.00 0.00 N ATOM 745 CA GLN A 52 6.551 -0.785 -2.285 1.00 0.00 C ATOM 746 C GLN A 52 6.104 0.589 -2.771 1.00 0.00 C ATOM 747 O GLN A 52 6.366 1.604 -2.124 1.00 0.00 O ATOM 748 CB GLN A 52 7.587 -0.633 -1.170 1.00 0.00 C ATOM 749 CG GLN A 52 7.631 -1.815 -0.215 1.00 0.00 C ATOM 750 CD GLN A 52 6.585 -1.722 0.877 1.00 0.00 C ATOM 751 OE1 GLN A 52 6.717 -0.934 1.815 1.00 0.00 O ATOM 752 NE2 GLN A 52 5.535 -2.527 0.762 1.00 0.00 N ATOM 0 H GLN A 52 6.573 -2.416 -3.604 1.00 0.00 H new ATOM 0 HA GLN A 52 5.681 -1.312 -1.894 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.572 -0.501 -1.617 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.369 0.273 -0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 52 7.483 -2.737 -0.777 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.620 -1.874 0.239 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.466 -3.164 -0.031 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.798 -2.508 1.467 1.00 0.00 H new ATOM 761 N LEU A 53 5.429 0.616 -3.915 1.00 0.00 N ATOM 762 CA LEU A 53 4.945 1.867 -4.489 1.00 0.00 C ATOM 763 C LEU A 53 3.591 2.248 -3.899 1.00 0.00 C ATOM 764 O LEU A 53 2.703 1.413 -3.727 1.00 0.00 O ATOM 765 CB LEU A 53 4.835 1.744 -6.010 1.00 0.00 C ATOM 766 CG LEU A 53 4.749 3.060 -6.785 1.00 0.00 C ATOM 767 CD1 LEU A 53 6.058 3.828 -6.678 1.00 0.00 C ATOM 768 CD2 LEU A 53 4.400 2.798 -8.242 1.00 0.00 C ATOM 0 H LEU A 53 5.204 -0.214 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 53 5.661 2.652 -4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.699 1.187 -6.373 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.952 1.149 -6.244 1.00 0.00 H new ATOM 0 HG LEU A 53 3.958 3.668 -6.346 1.00 0.00 H new ATOM 0 HD11 LEU A 53 5.979 4.761 -7.235 1.00 0.00 H new ATOM 0 HD12 LEU A 53 6.267 4.047 -5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 53 6.868 3.226 -7.091 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.343 3.745 -8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.169 2.171 -8.693 1.00 0.00 H new ATOM 0 HD23 LEU A 53 3.438 2.290 -8.300 1.00 0.00 H new ATOM 780 N PRO A 54 3.426 3.542 -3.583 1.00 0.00 N ATOM 781 CA PRO A 54 2.182 4.064 -3.011 1.00 0.00 C ATOM 782 C PRO A 54 1.035 4.063 -4.016 1.00 0.00 C ATOM 783 O PRO A 54 1.249 4.237 -5.216 1.00 0.00 O ATOM 784 CB PRO A 54 2.547 5.498 -2.618 1.00 0.00 C ATOM 785 CG PRO A 54 3.673 5.863 -3.523 1.00 0.00 C ATOM 786 CD PRO A 54 4.441 4.593 -3.761 1.00 0.00 C ATOM 0 HA PRO A 54 1.830 3.455 -2.178 1.00 0.00 H new ATOM 0 HB2 PRO A 54 1.700 6.172 -2.748 1.00 0.00 H new ATOM 0 HB3 PRO A 54 2.845 5.558 -1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.302 6.276 -4.461 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.308 6.624 -3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 54 4.875 4.567 -4.761 1.00 0.00 H new ATOM 0 HD3 PRO A 54 5.263 4.482 -3.054 1.00 0.00 H new ATOM 794 N ASP A 55 -0.181 3.865 -3.519 1.00 0.00 N ATOM 795 CA ASP A 55 -1.362 3.842 -4.375 1.00 0.00 C ATOM 796 C ASP A 55 -1.596 5.207 -5.014 1.00 0.00 C ATOM 797 O ASP A 55 -2.480 5.366 -5.854 1.00 0.00 O ATOM 798 CB ASP A 55 -2.593 3.424 -3.569 1.00 0.00 C ATOM 799 CG ASP A 55 -2.577 1.952 -3.209 1.00 0.00 C ATOM 800 OD1 ASP A 55 -1.893 1.588 -2.229 1.00 0.00 O ATOM 801 OD2 ASP A 55 -3.248 1.163 -3.906 1.00 0.00 O ATOM 0 H ASP A 55 -0.375 3.718 -2.528 1.00 0.00 H new ATOM 0 HA ASP A 55 -1.192 3.114 -5.168 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.645 4.018 -2.656 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.492 3.645 -4.144 1.00 0.00 H new ATOM 806 N ASN A 56 -0.798 6.190 -4.608 1.00 0.00 N ATOM 807 CA ASN A 56 -0.919 7.542 -5.141 1.00 0.00 C ATOM 808 C ASN A 56 -0.280 7.643 -6.522 1.00 0.00 C ATOM 809 O ASN A 56 -0.651 8.495 -7.330 1.00 0.00 O ATOM 810 CB ASN A 56 -0.266 8.547 -4.190 1.00 0.00 C ATOM 811 CG ASN A 56 -0.596 8.267 -2.736 1.00 0.00 C ATOM 812 OD1 ASN A 56 0.231 7.744 -1.990 1.00 0.00 O ATOM 813 ND2 ASN A 56 -1.811 8.614 -2.328 1.00 0.00 N ATOM 0 H ASN A 56 -0.061 6.075 -3.912 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.980 7.775 -5.234 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.815 8.522 -4.326 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.596 9.554 -4.447 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.091 8.449 -1.361 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.465 9.045 -2.982 1.00 0.00 H new ATOM 820 N VAL A 57 0.683 6.766 -6.788 1.00 0.00 N ATOM 821 CA VAL A 57 1.373 6.754 -8.072 1.00 0.00 C ATOM 822 C VAL A 57 0.676 5.827 -9.062 1.00 0.00 C ATOM 823 O VAL A 57 0.274 4.712 -8.729 1.00 0.00 O ATOM 824 CB VAL A 57 2.840 6.311 -7.917 1.00 0.00 C ATOM 825 CG1 VAL A 57 3.619 6.583 -9.195 1.00 0.00 C ATOM 826 CG2 VAL A 57 3.485 7.012 -6.731 1.00 0.00 C ATOM 0 H VAL A 57 1.003 6.054 -6.131 1.00 0.00 H new ATOM 0 HA VAL A 57 1.348 7.775 -8.454 1.00 0.00 H new ATOM 0 HB VAL A 57 2.859 5.237 -7.730 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.653 6.263 -9.066 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.169 6.031 -10.020 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.594 7.650 -9.416 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.521 6.687 -6.636 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.455 8.091 -6.886 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.941 6.761 -5.820 1.00 0.00 H new ATOM 836 N PRO A 58 0.529 6.298 -10.309 1.00 0.00 N ATOM 837 CA PRO A 58 -0.119 5.526 -11.374 1.00 0.00 C ATOM 838 C PRO A 58 0.720 4.333 -11.818 1.00 0.00 C ATOM 839 O PRO A 58 1.931 4.449 -12.005 1.00 0.00 O ATOM 840 CB PRO A 58 -0.253 6.539 -12.514 1.00 0.00 C ATOM 841 CG PRO A 58 0.832 7.531 -12.270 1.00 0.00 C ATOM 842 CD PRO A 58 0.984 7.618 -10.776 1.00 0.00 C ATOM 0 HA PRO A 58 -1.068 5.100 -11.049 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -0.139 6.059 -13.486 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -1.233 7.015 -12.507 1.00 0.00 H new ATOM 0 HG2 PRO A 58 1.763 7.214 -12.739 1.00 0.00 H new ATOM 0 HG3 PRO A 58 0.576 8.502 -12.694 1.00 0.00 H new ATOM 0 HD2 PRO A 58 2.017 7.812 -10.488 1.00 0.00 H new ATOM 0 HD3 PRO A 58 0.380 8.423 -10.357 1.00 0.00 H new ATOM 850 N ILE A 59 0.068 3.187 -11.986 1.00 0.00 N ATOM 851 CA ILE A 59 0.754 1.973 -12.409 1.00 0.00 C ATOM 852 C ILE A 59 0.368 1.592 -13.834 1.00 0.00 C ATOM 853 O ILE A 59 -0.713 1.940 -14.309 1.00 0.00 O ATOM 854 CB ILE A 59 0.441 0.793 -11.471 1.00 0.00 C ATOM 855 CG1 ILE A 59 -1.057 0.743 -11.160 1.00 0.00 C ATOM 856 CG2 ILE A 59 1.250 0.906 -10.188 1.00 0.00 C ATOM 857 CD1 ILE A 59 -1.558 -0.642 -10.819 1.00 0.00 C ATOM 0 H ILE A 59 -0.935 3.074 -11.835 1.00 0.00 H new ATOM 0 HA ILE A 59 1.823 2.184 -12.369 1.00 0.00 H new ATOM 0 HB ILE A 59 0.720 -0.134 -11.973 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -1.269 1.413 -10.326 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.611 1.119 -12.020 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.017 0.064 -9.536 1.00 0.00 H new ATOM 0 HG22 ILE A 59 2.314 0.897 -10.426 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.000 1.838 -9.681 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -2.627 -0.601 -10.610 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.378 -1.311 -11.660 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.031 -1.014 -9.940 1.00 0.00 H new ATOM 869 N ARG A 60 1.258 0.874 -14.511 1.00 0.00 N ATOM 870 CA ARG A 60 1.010 0.444 -15.882 1.00 0.00 C ATOM 871 C ARG A 60 -0.157 -0.537 -15.941 1.00 0.00 C ATOM 872 O ARG A 60 -0.223 -1.486 -15.158 1.00 0.00 O ATOM 873 CB ARG A 60 2.265 -0.203 -16.471 1.00 0.00 C ATOM 874 CG ARG A 60 1.975 -1.180 -17.598 1.00 0.00 C ATOM 875 CD ARG A 60 1.370 -0.477 -18.803 1.00 0.00 C ATOM 876 NE ARG A 60 1.695 -1.156 -20.054 1.00 0.00 N ATOM 877 CZ ARG A 60 1.040 -0.955 -21.192 1.00 0.00 C ATOM 878 NH1 ARG A 60 0.029 -0.098 -21.236 1.00 0.00 N ATOM 879 NH2 ARG A 60 1.396 -1.612 -22.289 1.00 0.00 N ATOM 0 H ARG A 60 2.158 0.578 -14.132 1.00 0.00 H new ATOM 0 HA ARG A 60 0.753 1.324 -16.472 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.927 0.580 -16.841 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.801 -0.725 -15.678 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.897 -1.681 -17.893 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.291 -1.952 -17.245 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.287 -0.428 -18.688 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.733 0.550 -18.843 1.00 0.00 H new ATOM 0 HE ARG A 60 2.468 -1.822 -20.054 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.247 0.409 -20.395 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.472 0.055 -22.111 1.00 0.00 H new ATOM 0 HH21 ARG A 60 2.173 -2.272 -22.259 1.00 0.00 H new ATOM 0 HH22 ARG A 60 0.892 -1.457 -23.162 1.00 0.00 H new ATOM 893 N ILE A 61 -1.074 -0.303 -16.874 1.00 0.00 N ATOM 894 CA ILE A 61 -2.237 -1.166 -17.035 1.00 0.00 C ATOM 895 C ILE A 61 -2.351 -1.673 -18.469 1.00 0.00 C ATOM 896 O ILE A 61 -1.776 -1.109 -19.400 1.00 0.00 O ATOM 897 CB ILE A 61 -3.538 -0.434 -16.657 1.00 0.00 C ATOM 898 CG1 ILE A 61 -3.403 1.066 -16.928 1.00 0.00 C ATOM 899 CG2 ILE A 61 -3.881 -0.685 -15.196 1.00 0.00 C ATOM 900 CD1 ILE A 61 -4.701 1.827 -16.775 1.00 0.00 C ATOM 0 H ILE A 61 -1.034 0.477 -17.530 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.097 -2.012 -16.362 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.349 -0.823 -17.273 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -2.663 1.485 -16.246 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -3.023 1.212 -17.939 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -4.803 -0.161 -14.944 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.015 -1.754 -15.032 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -3.071 -0.320 -14.564 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.530 2.883 -16.982 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -5.438 1.435 -17.476 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -5.072 1.712 -15.757 1.00 0.00 H new ATOM 912 N PRO A 62 -3.111 -2.762 -18.653 1.00 0.00 N ATOM 913 CA PRO A 62 -3.321 -3.368 -19.971 1.00 0.00 C ATOM 914 C PRO A 62 -4.179 -2.495 -20.880 1.00 0.00 C ATOM 915 O PRO A 62 -5.288 -2.874 -21.254 1.00 0.00 O ATOM 916 CB PRO A 62 -4.044 -4.678 -19.648 1.00 0.00 C ATOM 917 CG PRO A 62 -4.722 -4.426 -18.346 1.00 0.00 C ATOM 918 CD PRO A 62 -3.825 -3.486 -17.588 1.00 0.00 C ATOM 0 HA PRO A 62 -2.384 -3.505 -20.511 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -4.763 -4.935 -20.426 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.343 -5.509 -19.575 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -5.708 -3.987 -18.498 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -4.868 -5.355 -17.796 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -4.397 -2.808 -16.955 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -3.136 -4.025 -16.937 1.00 0.00 H new ATOM 926 N GLY A 63 -3.658 -1.324 -21.233 1.00 0.00 N ATOM 927 CA GLY A 63 -4.391 -0.416 -22.096 1.00 0.00 C ATOM 928 C GLY A 63 -3.517 0.189 -23.176 1.00 0.00 C ATOM 929 O GLY A 63 -2.355 -0.188 -23.330 1.00 0.00 O ATOM 0 H GLY A 63 -2.742 -0.988 -20.937 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -5.220 -0.950 -22.560 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -4.824 0.383 -21.494 1.00 0.00 H new ATOM 933 N LYS A 64 -4.076 1.130 -23.929 1.00 0.00 N ATOM 934 CA LYS A 64 -3.341 1.790 -25.002 1.00 0.00 C ATOM 935 C LYS A 64 -2.520 2.957 -24.461 1.00 0.00 C ATOM 936 O LYS A 64 -2.955 3.667 -23.554 1.00 0.00 O ATOM 937 CB LYS A 64 -4.307 2.288 -26.079 1.00 0.00 C ATOM 938 CG LYS A 64 -5.147 3.475 -25.640 1.00 0.00 C ATOM 939 CD LYS A 64 -5.899 4.089 -26.810 1.00 0.00 C ATOM 940 CE LYS A 64 -6.722 5.291 -26.374 1.00 0.00 C ATOM 941 NZ LYS A 64 -7.892 5.515 -27.268 1.00 0.00 N ATOM 0 H LYS A 64 -5.037 1.453 -23.816 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.660 1.062 -25.443 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.738 2.565 -26.966 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.969 1.472 -26.367 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.857 3.157 -24.876 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.504 4.228 -25.184 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.190 4.392 -27.581 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.554 3.341 -27.256 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.069 5.142 -25.352 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -6.092 6.181 -26.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.428 6.343 -26.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.560 5.682 -28.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.507 4.676 -27.252 1.00 0.00 H new ATOM 955 N CYS A 65 -1.332 3.150 -25.024 1.00 0.00 N ATOM 956 CA CYS A 65 -0.450 4.231 -24.600 1.00 0.00 C ATOM 957 C CYS A 65 -0.645 5.466 -25.475 1.00 0.00 C ATOM 958 O CYS A 65 -1.187 5.381 -26.577 1.00 0.00 O ATOM 959 CB CYS A 65 1.010 3.778 -24.656 1.00 0.00 C ATOM 960 SG CYS A 65 2.213 5.145 -24.650 1.00 0.00 S ATOM 0 H CYS A 65 -0.958 2.571 -25.776 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.703 4.491 -23.572 1.00 0.00 H new ATOM 0 HB2 CYS A 65 1.211 3.128 -23.804 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.160 3.180 -25.555 1.00 0.00 H new ATOM 965 N HIS A 66 -0.199 6.614 -24.975 1.00 0.00 N ATOM 966 CA HIS A 66 -0.322 7.868 -25.710 1.00 0.00 C ATOM 967 C HIS A 66 -0.214 7.628 -27.213 1.00 0.00 C ATOM 968 O HIS A 66 -0.507 8.516 -28.015 1.00 0.00 O ATOM 969 CB HIS A 66 0.754 8.856 -25.260 1.00 0.00 C ATOM 970 CG HIS A 66 2.147 8.415 -25.589 1.00 0.00 C ATOM 971 ND1 HIS A 66 2.579 8.185 -26.878 1.00 0.00 N ATOM 972 CD2 HIS A 66 3.208 8.164 -24.787 1.00 0.00 C ATOM 973 CE1 HIS A 66 3.846 7.810 -26.855 1.00 0.00 C ATOM 974 NE2 HIS A 66 4.251 7.789 -25.598 1.00 0.00 N ATOM 0 H HIS A 66 0.251 6.702 -24.064 1.00 0.00 H new ATOM 0 HA HIS A 66 -1.303 8.291 -25.497 1.00 0.00 H new ATOM 0 HB2 HIS A 66 0.567 9.822 -25.729 1.00 0.00 H new ATOM 0 HB3 HIS A 66 0.673 9.003 -24.183 1.00 0.00 H new ATOM 0 HD2 HIS A 66 3.230 8.244 -23.710 1.00 0.00 H new ATOM 0 HE1 HIS A 66 4.448 7.563 -27.717 1.00 0.00 H new ATOM 0 HE2 HIS A 66 5.187 7.535 -25.281 1.00 0.00 H new