USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 100:sc= -0.348 USER MOD Set 1.2: A 45 CYS SG : rot -73:sc= 0.0323 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.294 K(o=-6.3,f=-3.8) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -6.84! K(o=-6.3!,f=-3.8) USER MOD Set 1.5: A 61 CYS SG : rot 127:sc= 0.538 USER MOD Set 2.1: A 28 CYS SG : rot 160:sc= -0.178 USER MOD Set 2.2: A 31 CYS SG : rot -42:sc= 0.377 USER MOD Set 2.3: A 50 CYS SG : rot -124:sc= 0.0359 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -2.58! C(o=-2.3!,f=-4.1!) USER MOD Single : A 1 GLY N :NH3+ -98:sc= 0.00912 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.133 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 27:sc= 0.849 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.361 X(o=-0.36,f=-0.3) USER MOD Single : A 10 HIS : no HD1:sc= -0.478 K(o=-0.48,f=-1.9) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.145 X(o=-0.15,f=0.011) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -2.83! C(o=-2.8!,f=-0.29!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.0792 K(o=-0.079,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.425 61.443 -19.927 1.00 0.00 N ATOM 2 CA GLY A 1 -5.016 61.548 -18.606 1.00 0.00 C ATOM 3 C GLY A 1 -6.390 60.912 -18.533 1.00 0.00 C ATOM 4 O GLY A 1 -7.159 60.968 -19.492 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.768 60.637 -19.950 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.175 61.298 -20.632 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.908 62.318 -20.146 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.359 61.071 -17.879 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.090 62.599 -18.327 1.00 0.00 H new ATOM 8 N SER A 2 -6.699 60.304 -17.392 1.00 0.00 N ATOM 9 CA SER A 2 -7.988 59.649 -17.199 1.00 0.00 C ATOM 10 C SER A 2 -8.365 59.617 -15.722 1.00 0.00 C ATOM 11 O SER A 2 -7.543 59.908 -14.853 1.00 0.00 O ATOM 12 CB SER A 2 -7.949 58.225 -17.759 1.00 0.00 C ATOM 13 OG SER A 2 -9.222 57.609 -17.672 1.00 0.00 O ATOM 0 H SER A 2 -6.075 60.251 -16.587 1.00 0.00 H new ATOM 0 HA SER A 2 -8.744 60.222 -17.736 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.623 58.248 -18.799 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.217 57.634 -17.209 1.00 0.00 H new ATOM 0 HG SER A 2 -9.172 56.701 -18.037 1.00 0.00 H new ATOM 19 N SER A 3 -9.616 59.261 -15.444 1.00 0.00 N ATOM 20 CA SER A 3 -10.105 59.194 -14.072 1.00 0.00 C ATOM 21 C SER A 3 -10.090 57.757 -13.560 1.00 0.00 C ATOM 22 O SER A 3 -9.652 57.489 -12.442 1.00 0.00 O ATOM 23 CB SER A 3 -11.522 59.764 -13.985 1.00 0.00 C ATOM 24 OG SER A 3 -11.502 61.181 -13.974 1.00 0.00 O ATOM 0 H SER A 3 -10.309 59.015 -16.151 1.00 0.00 H new ATOM 0 HA SER A 3 -9.442 59.791 -13.446 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.112 59.412 -14.832 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.010 59.397 -13.082 1.00 0.00 H new ATOM 0 HG SER A 3 -12.420 61.521 -13.920 1.00 0.00 H new ATOM 30 N GLY A 4 -10.574 56.835 -14.387 1.00 0.00 N ATOM 31 CA GLY A 4 -10.608 55.437 -14.001 1.00 0.00 C ATOM 32 C GLY A 4 -11.650 55.154 -12.938 1.00 0.00 C ATOM 33 O GLY A 4 -11.963 56.020 -12.120 1.00 0.00 O ATOM 0 H GLY A 4 -10.943 57.032 -15.317 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.815 54.826 -14.880 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.626 55.142 -13.631 1.00 0.00 H new ATOM 37 N SER A 5 -12.191 53.940 -12.949 1.00 0.00 N ATOM 38 CA SER A 5 -13.208 53.547 -11.981 1.00 0.00 C ATOM 39 C SER A 5 -13.290 52.028 -11.865 1.00 0.00 C ATOM 40 O SER A 5 -13.029 51.306 -12.826 1.00 0.00 O ATOM 41 CB SER A 5 -14.571 54.113 -12.385 1.00 0.00 C ATOM 42 OG SER A 5 -14.701 55.466 -11.985 1.00 0.00 O ATOM 0 H SER A 5 -11.942 53.211 -13.618 1.00 0.00 H new ATOM 0 HA SER A 5 -12.926 53.953 -11.010 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.694 54.037 -13.465 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.364 53.519 -11.931 1.00 0.00 H new ATOM 0 HG SER A 5 -13.814 55.881 -11.943 1.00 0.00 H new ATOM 48 N SER A 6 -13.654 51.551 -10.679 1.00 0.00 N ATOM 49 CA SER A 6 -13.767 50.118 -10.433 1.00 0.00 C ATOM 50 C SER A 6 -14.400 49.848 -9.072 1.00 0.00 C ATOM 51 O SER A 6 -14.234 50.625 -8.133 1.00 0.00 O ATOM 52 CB SER A 6 -12.389 49.456 -10.508 1.00 0.00 C ATOM 53 OG SER A 6 -12.501 48.082 -10.834 1.00 0.00 O ATOM 0 H SER A 6 -13.876 52.136 -9.873 1.00 0.00 H new ATOM 0 HA SER A 6 -14.410 49.692 -11.203 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.779 49.962 -11.256 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.877 49.566 -9.552 1.00 0.00 H new ATOM 0 HG SER A 6 -11.607 47.682 -10.878 1.00 0.00 H new ATOM 59 N GLY A 7 -15.127 48.739 -8.973 1.00 0.00 N ATOM 60 CA GLY A 7 -15.775 48.385 -7.724 1.00 0.00 C ATOM 61 C GLY A 7 -16.314 46.968 -7.731 1.00 0.00 C ATOM 62 O GLY A 7 -16.313 46.302 -8.767 1.00 0.00 O ATOM 0 H GLY A 7 -15.279 48.079 -9.736 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.064 48.496 -6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.592 49.080 -7.533 1.00 0.00 H new ATOM 66 N ILE A 8 -16.775 46.506 -6.574 1.00 0.00 N ATOM 67 CA ILE A 8 -17.318 45.159 -6.452 1.00 0.00 C ATOM 68 C ILE A 8 -18.096 44.996 -5.150 1.00 0.00 C ATOM 69 O ILE A 8 -17.707 45.530 -4.111 1.00 0.00 O ATOM 70 CB ILE A 8 -16.206 44.096 -6.509 1.00 0.00 C ATOM 71 CG1 ILE A 8 -16.809 42.691 -6.439 1.00 0.00 C ATOM 72 CG2 ILE A 8 -15.211 44.308 -5.378 1.00 0.00 C ATOM 73 CD1 ILE A 8 -15.911 41.618 -7.012 1.00 0.00 C ATOM 0 H ILE A 8 -16.783 47.044 -5.708 1.00 0.00 H new ATOM 0 HA ILE A 8 -17.992 45.013 -7.296 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.676 44.197 -7.456 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -17.030 42.451 -5.399 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -17.757 42.684 -6.976 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.431 43.548 -5.432 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -14.761 45.297 -5.469 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.726 44.231 -4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.403 40.649 -6.929 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.710 41.834 -8.061 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.972 41.597 -6.460 1.00 0.00 H new ATOM 85 N HIS A 9 -19.196 44.254 -5.214 1.00 0.00 N ATOM 86 CA HIS A 9 -20.028 44.018 -4.039 1.00 0.00 C ATOM 87 C HIS A 9 -21.129 43.007 -4.347 1.00 0.00 C ATOM 88 O HIS A 9 -21.867 43.156 -5.322 1.00 0.00 O ATOM 89 CB HIS A 9 -20.645 45.329 -3.553 1.00 0.00 C ATOM 90 CG HIS A 9 -21.786 45.805 -4.399 1.00 0.00 C ATOM 91 ND1 HIS A 9 -21.611 46.501 -5.576 1.00 0.00 N ATOM 92 CD2 HIS A 9 -23.123 45.679 -4.233 1.00 0.00 C ATOM 93 CE1 HIS A 9 -22.791 46.784 -6.097 1.00 0.00 C ATOM 94 NE2 HIS A 9 -23.726 46.296 -5.301 1.00 0.00 N ATOM 0 H HIS A 9 -19.532 43.806 -6.066 1.00 0.00 H new ATOM 0 HA HIS A 9 -19.394 43.610 -3.252 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -20.993 45.199 -2.528 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -19.873 46.098 -3.532 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -23.623 45.185 -3.413 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -22.963 47.323 -7.017 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -24.732 46.366 -5.455 1.00 0.00 H new ATOM 102 N HIS A 10 -21.234 41.980 -3.510 1.00 0.00 N ATOM 103 CA HIS A 10 -22.246 40.945 -3.693 1.00 0.00 C ATOM 104 C HIS A 10 -22.226 39.955 -2.532 1.00 0.00 C ATOM 105 O HIS A 10 -21.287 39.935 -1.736 1.00 0.00 O ATOM 106 CB HIS A 10 -22.017 40.207 -5.012 1.00 0.00 C ATOM 107 CG HIS A 10 -23.233 39.494 -5.518 1.00 0.00 C ATOM 108 ND1 HIS A 10 -23.531 38.188 -5.190 1.00 0.00 N ATOM 109 CD2 HIS A 10 -24.230 39.912 -6.333 1.00 0.00 C ATOM 110 CE1 HIS A 10 -24.658 37.834 -5.781 1.00 0.00 C ATOM 111 NE2 HIS A 10 -25.103 38.862 -6.481 1.00 0.00 N ATOM 0 H HIS A 10 -20.631 41.842 -2.699 1.00 0.00 H new ATOM 0 HA HIS A 10 -23.223 41.427 -3.720 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -21.685 40.921 -5.765 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -21.211 39.485 -4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -24.322 40.889 -6.783 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -25.135 36.868 -5.705 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -25.956 38.874 -7.040 1.00 0.00 H new ATOM 119 N LEU A 11 -23.268 39.136 -2.443 1.00 0.00 N ATOM 120 CA LEU A 11 -23.372 38.143 -1.379 1.00 0.00 C ATOM 121 C LEU A 11 -23.675 36.762 -1.950 1.00 0.00 C ATOM 122 O LEU A 11 -24.634 36.569 -2.697 1.00 0.00 O ATOM 123 CB LEU A 11 -24.460 38.545 -0.383 1.00 0.00 C ATOM 124 CG LEU A 11 -24.366 37.913 1.006 1.00 0.00 C ATOM 125 CD1 LEU A 11 -23.111 38.386 1.724 1.00 0.00 C ATOM 126 CD2 LEU A 11 -25.606 38.240 1.826 1.00 0.00 C ATOM 0 H LEU A 11 -24.053 39.140 -3.094 1.00 0.00 H new ATOM 0 HA LEU A 11 -22.413 38.100 -0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -24.438 39.629 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -25.429 38.289 -0.812 1.00 0.00 H new ATOM 0 HG LEU A 11 -24.307 36.831 0.888 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -23.061 37.926 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -22.232 38.101 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -23.140 39.470 1.830 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -25.522 37.782 2.812 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -25.696 39.321 1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -26.490 37.852 1.320 1.00 0.00 H new ATOM 138 N PRO A 12 -22.839 35.776 -1.591 1.00 0.00 N ATOM 139 CA PRO A 12 -22.999 34.394 -2.055 1.00 0.00 C ATOM 140 C PRO A 12 -24.220 33.715 -1.443 1.00 0.00 C ATOM 141 O PRO A 12 -24.496 33.839 -0.250 1.00 0.00 O ATOM 142 CB PRO A 12 -21.714 33.711 -1.581 1.00 0.00 C ATOM 143 CG PRO A 12 -21.264 34.517 -0.412 1.00 0.00 C ATOM 144 CD PRO A 12 -21.674 35.934 -0.704 1.00 0.00 C ATOM 0 HA PRO A 12 -23.154 34.341 -3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -21.898 32.674 -1.299 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -20.959 33.699 -2.367 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -21.724 34.159 0.509 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -20.185 34.443 -0.279 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -21.933 36.473 0.207 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -20.873 36.492 -1.188 1.00 0.00 H new ATOM 152 N PRO A 13 -24.968 32.979 -2.278 1.00 0.00 N ATOM 153 CA PRO A 13 -26.172 32.265 -1.841 1.00 0.00 C ATOM 154 C PRO A 13 -25.847 31.083 -0.934 1.00 0.00 C ATOM 155 O PRO A 13 -24.679 30.774 -0.694 1.00 0.00 O ATOM 156 CB PRO A 13 -26.791 31.778 -3.153 1.00 0.00 C ATOM 157 CG PRO A 13 -25.646 31.687 -4.102 1.00 0.00 C ATOM 158 CD PRO A 13 -24.698 32.787 -3.713 1.00 0.00 C ATOM 0 HA PRO A 13 -26.833 32.902 -1.253 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -27.278 30.811 -3.026 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -27.550 32.472 -3.514 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -25.161 30.713 -4.037 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -25.982 31.807 -5.132 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -23.660 32.505 -3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -24.884 33.698 -4.282 1.00 0.00 H new ATOM 166 N VAL A 14 -26.887 30.425 -0.432 1.00 0.00 N ATOM 167 CA VAL A 14 -26.712 29.276 0.448 1.00 0.00 C ATOM 168 C VAL A 14 -27.811 28.243 0.228 1.00 0.00 C ATOM 169 O VAL A 14 -28.979 28.488 0.532 1.00 0.00 O ATOM 170 CB VAL A 14 -26.708 29.698 1.929 1.00 0.00 C ATOM 171 CG1 VAL A 14 -27.969 30.480 2.265 1.00 0.00 C ATOM 172 CG2 VAL A 14 -26.571 28.480 2.830 1.00 0.00 C ATOM 0 H VAL A 14 -27.860 30.668 -0.620 1.00 0.00 H new ATOM 0 HA VAL A 14 -25.747 28.833 0.202 1.00 0.00 H new ATOM 0 HB VAL A 14 -25.850 30.347 2.101 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -27.948 30.770 3.316 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -28.019 31.374 1.643 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -28.844 29.858 2.077 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -26.570 28.797 3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -27.408 27.804 2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -25.637 27.965 2.606 1.00 0.00 H new ATOM 182 N LYS A 15 -27.431 27.085 -0.302 1.00 0.00 N ATOM 183 CA LYS A 15 -28.383 26.012 -0.561 1.00 0.00 C ATOM 184 C LYS A 15 -27.662 24.732 -0.970 1.00 0.00 C ATOM 185 O LYS A 15 -27.126 24.635 -2.073 1.00 0.00 O ATOM 186 CB LYS A 15 -29.366 26.429 -1.658 1.00 0.00 C ATOM 187 CG LYS A 15 -30.399 25.365 -1.985 1.00 0.00 C ATOM 188 CD LYS A 15 -31.613 25.961 -2.678 1.00 0.00 C ATOM 189 CE LYS A 15 -32.303 24.940 -3.570 1.00 0.00 C ATOM 190 NZ LYS A 15 -33.356 25.565 -4.417 1.00 0.00 N ATOM 0 H LYS A 15 -26.469 26.866 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 15 -28.935 25.819 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -29.880 27.339 -1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -28.807 26.671 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -29.950 24.605 -2.625 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -30.711 24.866 -1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -32.317 26.327 -1.930 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -31.307 26.820 -3.275 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -31.563 24.457 -4.208 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -32.749 24.161 -2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -33.802 24.836 -5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -34.076 26.005 -3.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -32.927 26.291 -5.025 1.00 0.00 H new ATOM 204 N ALA A 16 -27.654 23.751 -0.073 1.00 0.00 N ATOM 205 CA ALA A 16 -27.002 22.475 -0.342 1.00 0.00 C ATOM 206 C ALA A 16 -27.591 21.365 0.521 1.00 0.00 C ATOM 207 O ALA A 16 -27.838 21.539 1.715 1.00 0.00 O ATOM 208 CB ALA A 16 -25.503 22.590 -0.109 1.00 0.00 C ATOM 0 H ALA A 16 -28.092 23.816 0.846 1.00 0.00 H new ATOM 0 HA ALA A 16 -27.177 22.218 -1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -25.028 21.630 -0.313 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -25.089 23.349 -0.773 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -25.316 22.874 0.927 1.00 0.00 H new ATOM 214 N PRO A 17 -27.822 20.196 -0.094 1.00 0.00 N ATOM 215 CA PRO A 17 -28.385 19.034 0.600 1.00 0.00 C ATOM 216 C PRO A 17 -27.407 18.426 1.600 1.00 0.00 C ATOM 217 O PRO A 17 -26.191 18.566 1.459 1.00 0.00 O ATOM 218 CB PRO A 17 -28.671 18.047 -0.534 1.00 0.00 C ATOM 219 CG PRO A 17 -27.719 18.427 -1.616 1.00 0.00 C ATOM 220 CD PRO A 17 -27.551 19.918 -1.514 1.00 0.00 C ATOM 0 HA PRO A 17 -29.265 19.297 1.187 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -28.514 17.018 -0.212 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -29.705 18.121 -0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -26.764 17.917 -1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -28.107 18.144 -2.594 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -26.546 20.230 -1.800 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -28.246 20.446 -2.167 1.00 0.00 H new ATOM 402 N HIS A 27 -5.136 5.875 -6.173 1.00 0.00 N ATOM 403 CA HIS A 27 -4.779 5.207 -7.419 1.00 0.00 C ATOM 404 C HIS A 27 -3.268 5.017 -7.520 1.00 0.00 C ATOM 405 O HIS A 27 -2.494 5.819 -6.997 1.00 0.00 O ATOM 406 CB HIS A 27 -5.284 6.012 -8.617 1.00 0.00 C ATOM 407 CG HIS A 27 -5.201 7.494 -8.421 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.224 8.356 -8.754 1.00 0.00 N ATOM 409 CD2 HIS A 27 -4.208 8.267 -7.921 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.864 9.595 -8.469 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.645 9.568 -7.962 1.00 0.00 N ATOM 0 HA HIS A 27 -5.253 4.225 -7.425 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.705 5.738 -9.499 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.320 5.738 -8.818 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.251 7.924 -7.558 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.464 10.479 -8.624 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.114 10.382 -7.651 1.00 0.00 H new ATOM 419 N CYS A 28 -2.855 3.949 -8.195 1.00 0.00 N ATOM 420 CA CYS A 28 -1.438 3.652 -8.364 1.00 0.00 C ATOM 421 C CYS A 28 -0.637 4.931 -8.592 1.00 0.00 C ATOM 422 O CYS A 28 -1.150 5.908 -9.138 1.00 0.00 O ATOM 423 CB CYS A 28 -1.233 2.693 -9.538 1.00 0.00 C ATOM 424 SG CYS A 28 0.505 2.221 -9.818 1.00 0.00 S ATOM 0 H CYS A 28 -3.482 3.275 -8.634 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.080 3.178 -7.450 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.820 1.791 -9.363 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.623 3.156 -10.444 1.00 0.00 H new ATOM 0 HG CYS A 28 0.550 1.124 -10.513 1.00 0.00 H new ATOM 429 N PHE A 29 0.623 4.916 -8.171 1.00 0.00 N ATOM 430 CA PHE A 29 1.495 6.074 -8.328 1.00 0.00 C ATOM 431 C PHE A 29 2.383 5.923 -9.560 1.00 0.00 C ATOM 432 O PHE A 29 2.814 6.913 -10.154 1.00 0.00 O ATOM 433 CB PHE A 29 2.362 6.260 -7.081 1.00 0.00 C ATOM 434 CG PHE A 29 3.426 7.308 -7.241 1.00 0.00 C ATOM 435 CD1 PHE A 29 3.086 8.624 -7.509 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.766 6.977 -7.122 1.00 0.00 C ATOM 437 CE1 PHE A 29 4.064 9.590 -7.657 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.748 7.938 -7.269 1.00 0.00 C ATOM 439 CZ PHE A 29 5.396 9.247 -7.536 1.00 0.00 C ATOM 0 H PHE A 29 1.063 4.115 -7.718 1.00 0.00 H new ATOM 0 HA PHE A 29 0.867 6.955 -8.460 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.722 6.529 -6.240 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.834 5.310 -6.831 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.046 8.898 -7.603 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.047 5.955 -6.912 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.786 10.612 -7.867 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.789 7.666 -7.175 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.161 10.001 -7.650 1.00 0.00 H new ATOM 449 N LEU A 30 2.653 4.679 -9.938 1.00 0.00 N ATOM 450 CA LEU A 30 3.490 4.396 -11.099 1.00 0.00 C ATOM 451 C LEU A 30 2.752 4.721 -12.394 1.00 0.00 C ATOM 452 O LEU A 30 3.097 5.673 -13.095 1.00 0.00 O ATOM 453 CB LEU A 30 3.919 2.928 -11.098 1.00 0.00 C ATOM 454 CG LEU A 30 5.001 2.544 -12.108 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.331 3.178 -11.732 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.135 1.031 -12.196 1.00 0.00 C ATOM 0 H LEU A 30 2.305 3.849 -9.457 1.00 0.00 H new ATOM 0 HA LEU A 30 4.377 5.027 -11.039 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.276 2.675 -10.100 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.039 2.313 -11.287 1.00 0.00 H new ATOM 0 HG LEU A 30 4.707 2.920 -13.088 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.089 2.894 -12.462 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.227 4.263 -11.721 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.632 2.833 -10.743 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.909 0.776 -12.919 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.406 0.632 -11.218 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.186 0.600 -12.513 1.00 0.00 H new ATOM 468 N CYS A 31 1.734 3.926 -12.704 1.00 0.00 N ATOM 469 CA CYS A 31 0.946 4.129 -13.914 1.00 0.00 C ATOM 470 C CYS A 31 -0.211 5.090 -13.654 1.00 0.00 C ATOM 471 O CYS A 31 -0.443 6.021 -14.425 1.00 0.00 O ATOM 472 CB CYS A 31 0.407 2.792 -14.427 1.00 0.00 C ATOM 473 SG CYS A 31 -0.744 1.966 -13.282 1.00 0.00 S ATOM 0 H CYS A 31 1.435 3.135 -12.134 1.00 0.00 H new ATOM 0 HA CYS A 31 1.596 4.566 -14.672 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.099 2.957 -15.378 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.247 2.126 -14.625 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.291 2.062 -12.067 1.00 0.00 H new ATOM 478 N GLY A 32 -0.933 4.858 -12.562 1.00 0.00 N ATOM 479 CA GLY A 32 -2.056 5.710 -12.220 1.00 0.00 C ATOM 480 C GLY A 32 -3.385 4.991 -12.331 1.00 0.00 C ATOM 481 O GLY A 32 -4.428 5.621 -12.511 1.00 0.00 O ATOM 0 H GLY A 32 -0.760 4.095 -11.908 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.931 6.080 -11.202 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.061 6.580 -12.877 1.00 0.00 H new ATOM 485 N LYS A 33 -3.350 3.667 -12.227 1.00 0.00 N ATOM 486 CA LYS A 33 -4.561 2.859 -12.317 1.00 0.00 C ATOM 487 C LYS A 33 -5.382 2.964 -11.036 1.00 0.00 C ATOM 488 O LYS A 33 -4.837 3.185 -9.954 1.00 0.00 O ATOM 489 CB LYS A 33 -4.204 1.396 -12.589 1.00 0.00 C ATOM 490 CG LYS A 33 -5.359 0.436 -12.365 1.00 0.00 C ATOM 491 CD LYS A 33 -4.909 -1.011 -12.463 1.00 0.00 C ATOM 492 CE LYS A 33 -6.087 -1.969 -12.377 1.00 0.00 C ATOM 493 NZ LYS A 33 -6.681 -2.239 -13.715 1.00 0.00 N ATOM 0 H LYS A 33 -2.495 3.130 -12.080 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.161 3.240 -13.144 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.858 1.301 -13.618 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.373 1.108 -11.945 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.797 0.616 -11.383 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.139 0.626 -13.102 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.381 -1.166 -13.404 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.203 -1.228 -11.662 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.760 -2.907 -11.929 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.849 -1.550 -11.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.481 -2.896 -13.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.016 -1.347 -14.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.962 -2.663 -14.335 1.00 0.00 H new ATOM 507 N LYS A 34 -6.694 2.802 -11.165 1.00 0.00 N ATOM 508 CA LYS A 34 -7.591 2.876 -10.017 1.00 0.00 C ATOM 509 C LYS A 34 -7.332 1.724 -9.050 1.00 0.00 C ATOM 510 O LYS A 34 -7.055 0.599 -9.467 1.00 0.00 O ATOM 511 CB LYS A 34 -9.049 2.848 -10.481 1.00 0.00 C ATOM 512 CG LYS A 34 -9.379 1.670 -11.380 1.00 0.00 C ATOM 513 CD LYS A 34 -9.884 0.481 -10.579 1.00 0.00 C ATOM 514 CE LYS A 34 -10.818 -0.390 -11.404 1.00 0.00 C ATOM 515 NZ LYS A 34 -12.205 0.153 -11.429 1.00 0.00 N ATOM 0 H LYS A 34 -7.161 2.618 -12.053 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.399 3.815 -9.497 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.699 2.820 -9.607 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.270 3.773 -11.013 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.134 1.967 -12.108 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.491 1.380 -11.942 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.038 -0.114 -10.236 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.406 0.835 -9.690 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.439 -0.465 -12.423 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.831 -1.400 -10.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.811 -0.469 -12.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.577 0.201 -10.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.197 1.106 -11.844 1.00 0.00 H new ATOM 604 N PHE A 41 -2.424 -1.505 -2.409 1.00 0.00 N ATOM 605 CA PHE A 41 -1.373 -2.169 -1.647 1.00 0.00 C ATOM 606 C PHE A 41 -0.434 -1.147 -1.013 1.00 0.00 C ATOM 607 O PHE A 41 -0.488 0.041 -1.328 1.00 0.00 O ATOM 608 CB PHE A 41 -0.579 -3.116 -2.551 1.00 0.00 C ATOM 609 CG PHE A 41 -1.294 -4.404 -2.844 1.00 0.00 C ATOM 610 CD1 PHE A 41 -1.192 -5.481 -1.978 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.068 -4.537 -3.986 1.00 0.00 C ATOM 612 CE1 PHE A 41 -1.848 -6.667 -2.245 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.727 -5.721 -4.257 1.00 0.00 C ATOM 614 CZ PHE A 41 -2.616 -6.788 -3.387 1.00 0.00 C ATOM 0 HA PHE A 41 -1.844 -2.747 -0.852 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.359 -2.610 -3.491 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.377 -3.340 -2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.593 -5.392 -1.084 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.157 -3.707 -4.671 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.761 -7.499 -1.562 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.329 -5.812 -5.149 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.128 -7.715 -3.599 1.00 0.00 H new ATOM 624 N GLU A 42 0.426 -1.620 -0.116 1.00 0.00 N ATOM 625 CA GLU A 42 1.376 -0.748 0.565 1.00 0.00 C ATOM 626 C GLU A 42 2.805 -1.254 0.386 1.00 0.00 C ATOM 627 O GLU A 42 3.118 -2.396 0.724 1.00 0.00 O ATOM 628 CB GLU A 42 1.040 -0.653 2.054 1.00 0.00 C ATOM 629 CG GLU A 42 1.646 0.559 2.740 1.00 0.00 C ATOM 630 CD GLU A 42 1.573 0.472 4.252 1.00 0.00 C ATOM 631 OE1 GLU A 42 2.395 -0.259 4.844 1.00 0.00 O ATOM 632 OE2 GLU A 42 0.695 1.134 4.843 1.00 0.00 O ATOM 0 H GLU A 42 0.484 -2.601 0.156 1.00 0.00 H new ATOM 0 HA GLU A 42 1.302 0.244 0.120 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.043 -0.622 2.172 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.390 -1.556 2.555 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.688 0.661 2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.127 1.458 2.406 1.00 0.00 H new ATOM 639 N CYS A 43 3.667 -0.396 -0.149 1.00 0.00 N ATOM 640 CA CYS A 43 5.062 -0.755 -0.375 1.00 0.00 C ATOM 641 C CYS A 43 5.947 -0.236 0.755 1.00 0.00 C ATOM 642 O CYS A 43 5.564 0.677 1.488 1.00 0.00 O ATOM 643 CB CYS A 43 5.545 -0.193 -1.714 1.00 0.00 C ATOM 644 SG CYS A 43 7.223 -0.725 -2.182 1.00 0.00 S ATOM 0 H CYS A 43 3.424 0.553 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 43 5.132 -1.843 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.848 -0.496 -2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.520 0.896 -1.669 1.00 0.00 H new ATOM 0 HG CYS A 43 7.146 -1.698 -3.041 1.00 0.00 H new ATOM 649 N ARG A 44 7.132 -0.823 0.889 1.00 0.00 N ATOM 650 CA ARG A 44 8.071 -0.421 1.929 1.00 0.00 C ATOM 651 C ARG A 44 8.195 1.098 1.992 1.00 0.00 C ATOM 652 O ARG A 44 8.365 1.675 3.067 1.00 0.00 O ATOM 653 CB ARG A 44 9.444 -1.046 1.676 1.00 0.00 C ATOM 654 CG ARG A 44 9.410 -2.560 1.552 1.00 0.00 C ATOM 655 CD ARG A 44 9.605 -3.234 2.901 1.00 0.00 C ATOM 656 NE ARG A 44 8.973 -4.550 2.952 1.00 0.00 N ATOM 657 CZ ARG A 44 7.680 -4.735 3.196 1.00 0.00 C ATOM 658 NH1 ARG A 44 6.887 -3.694 3.409 1.00 0.00 N ATOM 659 NH2 ARG A 44 7.179 -5.963 3.226 1.00 0.00 N ATOM 0 H ARG A 44 7.464 -1.579 0.290 1.00 0.00 H new ATOM 0 HA ARG A 44 7.689 -0.777 2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.863 -0.624 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.114 -0.772 2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.457 -2.870 1.124 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.190 -2.887 0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.671 -3.336 3.105 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.189 -2.602 3.686 1.00 0.00 H new ATOM 0 HE ARG A 44 9.556 -5.372 2.792 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.269 -2.749 3.386 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.895 -3.839 3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.786 -6.766 3.062 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.186 -6.104 3.413 1.00 0.00 H new ATOM 673 N CYS A 45 8.110 1.742 0.832 1.00 0.00 N ATOM 674 CA CYS A 45 8.213 3.194 0.754 1.00 0.00 C ATOM 675 C CYS A 45 6.915 3.857 1.203 1.00 0.00 C ATOM 676 O CYS A 45 6.929 4.927 1.811 1.00 0.00 O ATOM 677 CB CYS A 45 8.551 3.626 -0.674 1.00 0.00 C ATOM 678 SG CYS A 45 7.288 3.173 -1.907 1.00 0.00 S ATOM 0 H CYS A 45 7.970 1.280 -0.067 1.00 0.00 H new ATOM 0 HA CYS A 45 9.013 3.512 1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.690 4.707 -0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.502 3.178 -0.962 1.00 0.00 H new ATOM 0 HG CYS A 45 7.328 1.891 -2.118 1.00 0.00 H new ATOM 683 N GLY A 46 5.792 3.213 0.900 1.00 0.00 N ATOM 684 CA GLY A 46 4.500 3.755 1.280 1.00 0.00 C ATOM 685 C GLY A 46 3.610 4.026 0.083 1.00 0.00 C ATOM 686 O GLY A 46 2.396 3.838 0.149 1.00 0.00 O ATOM 0 H GLY A 46 5.754 2.326 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.999 3.056 1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.647 4.681 1.836 1.00 0.00 H new ATOM 690 N ASN A 47 4.215 4.470 -1.013 1.00 0.00 N ATOM 691 CA ASN A 47 3.468 4.770 -2.230 1.00 0.00 C ATOM 692 C ASN A 47 2.466 3.662 -2.540 1.00 0.00 C ATOM 693 O ASN A 47 2.752 2.481 -2.347 1.00 0.00 O ATOM 694 CB ASN A 47 4.426 4.952 -3.409 1.00 0.00 C ATOM 695 CG ASN A 47 5.235 6.230 -3.304 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.679 7.324 -3.205 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.556 6.097 -3.326 1.00 0.00 N ATOM 0 H ASN A 47 5.220 4.630 -1.084 1.00 0.00 H new ATOM 0 HA ASN A 47 2.919 5.698 -2.071 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.103 4.099 -3.458 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.857 4.961 -4.338 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.153 6.922 -3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.974 5.170 -3.409 1.00 0.00 H new ATOM 704 N ASN A 48 1.291 4.052 -3.023 1.00 0.00 N ATOM 705 CA ASN A 48 0.247 3.092 -3.360 1.00 0.00 C ATOM 706 C ASN A 48 0.290 2.739 -4.844 1.00 0.00 C ATOM 707 O ASN A 48 0.159 3.610 -5.704 1.00 0.00 O ATOM 708 CB ASN A 48 -1.129 3.656 -2.999 1.00 0.00 C ATOM 709 CG ASN A 48 -1.773 4.396 -4.156 1.00 0.00 C ATOM 710 OD1 ASN A 48 -1.255 5.410 -4.623 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.908 3.890 -4.623 1.00 0.00 N ATOM 0 H ASN A 48 1.038 5.026 -3.190 1.00 0.00 H new ATOM 0 HA ASN A 48 0.424 2.184 -2.783 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.781 2.841 -2.684 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.030 4.332 -2.149 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.387 4.344 -5.400 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.301 3.047 -4.204 1.00 0.00 H new ATOM 718 N PHE A 49 0.476 1.456 -5.136 1.00 0.00 N ATOM 719 CA PHE A 49 0.538 0.987 -6.516 1.00 0.00 C ATOM 720 C PHE A 49 -0.549 -0.049 -6.787 1.00 0.00 C ATOM 721 O PHE A 49 -1.184 -0.557 -5.862 1.00 0.00 O ATOM 722 CB PHE A 49 1.914 0.389 -6.812 1.00 0.00 C ATOM 723 CG PHE A 49 3.040 1.371 -6.660 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.362 2.242 -7.689 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.777 1.424 -5.488 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.397 3.147 -7.552 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.813 2.328 -5.345 1.00 0.00 C ATOM 728 CZ PHE A 49 5.124 3.189 -6.379 1.00 0.00 C ATOM 0 H PHE A 49 0.586 0.722 -4.436 1.00 0.00 H new ATOM 0 HA PHE A 49 0.373 1.841 -7.172 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.086 -0.455 -6.144 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.920 -0.003 -7.829 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.797 2.213 -8.609 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.539 0.751 -4.677 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.637 3.821 -8.361 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.379 2.361 -4.426 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.935 3.894 -6.270 1.00 0.00 H new ATOM 738 N CYS A 50 -0.759 -0.357 -8.063 1.00 0.00 N ATOM 739 CA CYS A 50 -1.768 -1.332 -8.458 1.00 0.00 C ATOM 740 C CYS A 50 -1.283 -2.755 -8.196 1.00 0.00 C ATOM 741 O CYS A 50 -0.088 -2.993 -8.029 1.00 0.00 O ATOM 742 CB CYS A 50 -2.116 -1.164 -9.939 1.00 0.00 C ATOM 743 SG CYS A 50 -0.697 -1.366 -11.063 1.00 0.00 S ATOM 0 H CYS A 50 -0.243 0.055 -8.841 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.661 -1.156 -7.859 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.883 -1.891 -10.206 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.548 -0.175 -10.090 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.579 -0.307 -11.808 1.00 0.00 H new ATOM 748 N ALA A 51 -2.221 -3.696 -8.162 1.00 0.00 N ATOM 749 CA ALA A 51 -1.890 -5.095 -7.922 1.00 0.00 C ATOM 750 C ALA A 51 -0.787 -5.568 -8.864 1.00 0.00 C ATOM 751 O ALA A 51 -0.082 -6.534 -8.575 1.00 0.00 O ATOM 752 CB ALA A 51 -3.128 -5.965 -8.078 1.00 0.00 C ATOM 0 H ALA A 51 -3.216 -3.515 -8.298 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.523 -5.185 -6.900 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.866 -7.007 -7.896 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.886 -5.651 -7.361 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.521 -5.861 -9.090 1.00 0.00 H new ATOM 758 N SER A 52 -0.644 -4.880 -9.993 1.00 0.00 N ATOM 759 CA SER A 52 0.370 -5.232 -10.979 1.00 0.00 C ATOM 760 C SER A 52 1.716 -4.612 -10.620 1.00 0.00 C ATOM 761 O SER A 52 2.770 -5.195 -10.876 1.00 0.00 O ATOM 762 CB SER A 52 -0.062 -4.770 -12.372 1.00 0.00 C ATOM 763 OG SER A 52 0.726 -5.381 -13.379 1.00 0.00 O ATOM 0 H SER A 52 -1.218 -4.076 -10.247 1.00 0.00 H new ATOM 0 HA SER A 52 0.479 -6.317 -10.981 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.113 -5.014 -12.530 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.028 -3.686 -12.443 1.00 0.00 H new ATOM 0 HG SER A 52 0.429 -5.071 -14.260 1.00 0.00 H new ATOM 769 N HIS A 53 1.674 -3.425 -10.023 1.00 0.00 N ATOM 770 CA HIS A 53 2.890 -2.724 -9.627 1.00 0.00 C ATOM 771 C HIS A 53 2.980 -2.608 -8.108 1.00 0.00 C ATOM 772 O HIS A 53 3.699 -1.758 -7.582 1.00 0.00 O ATOM 773 CB HIS A 53 2.932 -1.333 -10.259 1.00 0.00 C ATOM 774 CG HIS A 53 2.765 -1.347 -11.748 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.146 -0.331 -12.445 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.143 -2.260 -12.672 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.149 -0.620 -13.734 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.748 -1.785 -13.899 1.00 0.00 N ATOM 0 H HIS A 53 0.811 -2.928 -9.803 1.00 0.00 H new ATOM 0 HA HIS A 53 3.744 -3.301 -9.982 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.146 -0.719 -9.819 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.882 -0.859 -10.012 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.659 -3.189 -12.481 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.732 -0.007 -14.520 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.894 -2.256 -14.792 1.00 0.00 H new ATOM 786 N ARG A 54 2.245 -3.467 -7.409 1.00 0.00 N ATOM 787 CA ARG A 54 2.240 -3.459 -5.951 1.00 0.00 C ATOM 788 C ARG A 54 3.614 -3.830 -5.401 1.00 0.00 C ATOM 789 O ARG A 54 4.007 -3.375 -4.327 1.00 0.00 O ATOM 790 CB ARG A 54 1.186 -4.432 -5.418 1.00 0.00 C ATOM 791 CG ARG A 54 1.621 -5.887 -5.466 1.00 0.00 C ATOM 792 CD ARG A 54 0.454 -6.826 -5.206 1.00 0.00 C ATOM 793 NE ARG A 54 0.897 -8.122 -4.697 1.00 0.00 N ATOM 794 CZ ARG A 54 1.507 -8.283 -3.528 1.00 0.00 C ATOM 795 NH1 ARG A 54 1.746 -7.235 -2.752 1.00 0.00 N ATOM 796 NH2 ARG A 54 1.880 -9.494 -3.134 1.00 0.00 N ATOM 0 H ARG A 54 1.645 -4.177 -7.829 1.00 0.00 H new ATOM 0 HA ARG A 54 1.995 -2.450 -5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.947 -4.167 -4.388 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.270 -4.316 -5.998 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.055 -6.106 -6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.401 -6.060 -4.724 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.227 -6.368 -4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.107 -6.972 -6.129 1.00 0.00 H new ATOM 0 HE ARG A 54 0.729 -8.948 -5.271 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.461 -6.303 -3.052 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.215 -7.361 -1.855 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.698 -10.302 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.348 -9.616 -2.236 1.00 0.00 H new ATOM 810 N TYR A 55 4.339 -4.658 -6.144 1.00 0.00 N ATOM 811 CA TYR A 55 5.668 -5.092 -5.730 1.00 0.00 C ATOM 812 C TYR A 55 6.689 -3.974 -5.917 1.00 0.00 C ATOM 813 O TYR A 55 6.630 -3.221 -6.888 1.00 0.00 O ATOM 814 CB TYR A 55 6.095 -6.327 -6.525 1.00 0.00 C ATOM 815 CG TYR A 55 4.993 -7.347 -6.699 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.104 -7.265 -7.764 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.840 -8.393 -5.797 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.095 -8.194 -7.926 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.834 -9.328 -5.952 1.00 0.00 C ATOM 820 CZ TYR A 55 2.964 -9.224 -7.017 1.00 0.00 C ATOM 821 OH TYR A 55 1.961 -10.152 -7.176 1.00 0.00 O ATOM 0 H TYR A 55 4.029 -5.042 -7.036 1.00 0.00 H new ATOM 0 HA TYR A 55 5.626 -5.347 -4.671 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.446 -6.012 -7.508 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.939 -6.799 -6.022 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.204 -6.461 -8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.519 -8.477 -4.961 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.412 -8.115 -8.759 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.730 -10.136 -5.243 1.00 0.00 H new ATOM 0 HH TYR A 55 2.007 -10.811 -6.452 1.00 0.00 H new ATOM 831 N ALA A 56 7.626 -3.875 -4.980 1.00 0.00 N ATOM 832 CA ALA A 56 8.663 -2.852 -5.041 1.00 0.00 C ATOM 833 C ALA A 56 9.388 -2.885 -6.382 1.00 0.00 C ATOM 834 O ALA A 56 9.368 -1.911 -7.133 1.00 0.00 O ATOM 835 CB ALA A 56 9.652 -3.033 -3.899 1.00 0.00 C ATOM 0 H ALA A 56 7.688 -4.491 -4.169 1.00 0.00 H new ATOM 0 HA ALA A 56 8.184 -1.878 -4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.420 -2.262 -3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.128 -2.951 -2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.118 -4.016 -3.973 1.00 0.00 H new ATOM 841 N GLU A 57 10.028 -4.013 -6.676 1.00 0.00 N ATOM 842 CA GLU A 57 10.761 -4.171 -7.926 1.00 0.00 C ATOM 843 C GLU A 57 9.917 -3.715 -9.113 1.00 0.00 C ATOM 844 O GLU A 57 10.446 -3.243 -10.119 1.00 0.00 O ATOM 845 CB GLU A 57 11.181 -5.630 -8.116 1.00 0.00 C ATOM 846 CG GLU A 57 10.014 -6.603 -8.130 1.00 0.00 C ATOM 847 CD GLU A 57 10.412 -7.986 -8.606 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.225 -8.639 -7.919 1.00 0.00 O ATOM 849 OE2 GLU A 57 9.910 -8.415 -9.666 1.00 0.00 O ATOM 0 H GLU A 57 10.053 -4.830 -6.066 1.00 0.00 H new ATOM 0 HA GLU A 57 11.653 -3.547 -7.875 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.731 -5.722 -9.053 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.866 -5.909 -7.316 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.594 -6.675 -7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.228 -6.213 -8.777 1.00 0.00 H new ATOM 856 N ALA A 58 8.602 -3.860 -8.987 1.00 0.00 N ATOM 857 CA ALA A 58 7.685 -3.462 -10.047 1.00 0.00 C ATOM 858 C ALA A 58 7.859 -1.988 -10.399 1.00 0.00 C ATOM 859 O ALA A 58 7.794 -1.607 -11.568 1.00 0.00 O ATOM 860 CB ALA A 58 6.247 -3.741 -9.634 1.00 0.00 C ATOM 0 H ALA A 58 8.148 -4.250 -8.161 1.00 0.00 H new ATOM 0 HA ALA A 58 7.918 -4.051 -10.934 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.573 -3.439 -10.436 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.125 -4.806 -9.439 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.012 -3.178 -8.731 1.00 0.00 H new ATOM 866 N HIS A 59 8.079 -1.163 -9.381 1.00 0.00 N ATOM 867 CA HIS A 59 8.262 0.270 -9.583 1.00 0.00 C ATOM 868 C HIS A 59 9.646 0.712 -9.115 1.00 0.00 C ATOM 869 O HIS A 59 9.824 1.835 -8.646 1.00 0.00 O ATOM 870 CB HIS A 59 7.184 1.054 -8.836 1.00 0.00 C ATOM 871 CG HIS A 59 7.239 0.881 -7.349 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.402 0.030 -6.659 1.00 0.00 N ATOM 873 CD2 HIS A 59 8.040 1.454 -6.420 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.684 0.089 -5.369 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.674 0.946 -5.198 1.00 0.00 N ATOM 0 H HIS A 59 8.135 -1.462 -8.407 1.00 0.00 H new ATOM 0 HA HIS A 59 8.175 0.475 -10.650 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.286 2.113 -9.074 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.204 0.739 -9.194 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.678 -0.554 -7.078 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.821 2.176 -6.606 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.189 -0.469 -4.588 1.00 0.00 H new ATOM 883 N GLY A 60 10.623 -0.180 -9.246 1.00 0.00 N ATOM 884 CA GLY A 60 11.977 0.136 -8.831 1.00 0.00 C ATOM 885 C GLY A 60 12.016 0.958 -7.558 1.00 0.00 C ATOM 886 O GLY A 60 12.547 2.069 -7.542 1.00 0.00 O ATOM 0 H GLY A 60 10.501 -1.116 -9.632 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.533 -0.789 -8.679 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.480 0.683 -9.629 1.00 0.00 H new ATOM 890 N CYS A 61 11.452 0.411 -6.486 1.00 0.00 N ATOM 891 CA CYS A 61 11.422 1.101 -5.202 1.00 0.00 C ATOM 892 C CYS A 61 12.784 1.709 -4.879 1.00 0.00 C ATOM 893 O CYS A 61 13.815 1.232 -5.350 1.00 0.00 O ATOM 894 CB CYS A 61 11.006 0.135 -4.090 1.00 0.00 C ATOM 895 SG CYS A 61 10.455 0.955 -2.560 1.00 0.00 S ATOM 0 H CYS A 61 11.010 -0.508 -6.481 1.00 0.00 H new ATOM 0 HA CYS A 61 10.690 1.906 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.201 -0.501 -4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.847 -0.518 -3.857 1.00 0.00 H new ATOM 0 HG CYS A 61 9.284 0.502 -2.222 1.00 0.00 H new ATOM 900 N ASN A 62 12.778 2.765 -4.072 1.00 0.00 N ATOM 901 CA ASN A 62 14.012 3.440 -3.686 1.00 0.00 C ATOM 902 C ASN A 62 14.314 3.216 -2.208 1.00 0.00 C ATOM 903 O ASN A 62 15.468 3.026 -1.821 1.00 0.00 O ATOM 904 CB ASN A 62 13.911 4.938 -3.977 1.00 0.00 C ATOM 905 CG ASN A 62 14.297 5.277 -5.404 1.00 0.00 C ATOM 906 OD1 ASN A 62 15.266 4.741 -5.942 1.00 0.00 O ATOM 907 ND2 ASN A 62 13.537 6.172 -6.025 1.00 0.00 N ATOM 0 H ASN A 62 11.932 3.172 -3.673 1.00 0.00 H new ATOM 0 HA ASN A 62 14.827 3.018 -4.273 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.891 5.274 -3.790 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.557 5.483 -3.289 1.00 0.00 H new ATOM 0 HD21 ASN A 62 13.747 6.440 -6.986 1.00 0.00 H new ATOM 0 HD22 ASN A 62 12.743 6.591 -5.540 1.00 0.00 H new