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 90:sc= 0.406 USER MOD Set 1.2: A 45 CYS SG : rot -71:sc= -0.0492 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -11.7! C(o=-9.5!,f=-6.3!) USER MOD Set 1.4: A 61 CYS SG : rot 118:sc= 1.13 USER MOD Set 1.5: A 62 ASN : amide:sc= 0.698 K(o=-9.5,f=-12!) USER MOD Set 2.1: A 28 CYS SG : rot 169:sc= -1.2 USER MOD Set 2.2: A 31 CYS SG : rot -38:sc= 0.0733 USER MOD Set 2.3: A 50 CYS SG : rot -130:sc= -0.431 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -5.9! C(o=-7.5!,f=-9.9!) USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.0748 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.032 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0294 X(o=-0.029,f=-0.014) USER MOD Single : A 10 HIS : no HD1:sc= -0.255 X(o=-0.25,f=-0.022) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) 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 47 ASN : amide:sc= -0.0071 K(o=-0.0071,f=-0.99) USER MOD Single : A 48 ASN : amide:sc= -2.5! K(o=-2.5!,f=-0.15) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.439 30.472 -60.885 1.00 0.00 N ATOM 2 CA GLY A 1 0.182 30.971 -59.547 1.00 0.00 C ATOM 3 C GLY A 1 -1.285 30.893 -59.172 1.00 0.00 C ATOM 4 O GLY A 1 -2.149 30.776 -60.040 1.00 0.00 O ATOM 0 H1 GLY A 1 0.929 29.557 -60.826 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.462 30.350 -61.389 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.035 31.151 -61.400 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.768 30.397 -58.829 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.517 32.006 -59.478 1.00 0.00 H new ATOM 8 N SER A 2 -1.566 30.956 -57.874 1.00 0.00 N ATOM 9 CA SER A 2 -2.938 30.886 -57.385 1.00 0.00 C ATOM 10 C SER A 2 -2.988 31.104 -55.876 1.00 0.00 C ATOM 11 O SER A 2 -1.984 30.948 -55.181 1.00 0.00 O ATOM 12 CB SER A 2 -3.559 29.533 -57.737 1.00 0.00 C ATOM 13 OG SER A 2 -2.888 28.476 -57.072 1.00 0.00 O ATOM 0 H SER A 2 -0.862 31.055 -57.143 1.00 0.00 H new ATOM 0 HA SER A 2 -3.511 31.677 -57.868 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.613 29.530 -57.460 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.512 29.377 -58.815 1.00 0.00 H new ATOM 0 HG SER A 2 -3.305 27.622 -57.312 1.00 0.00 H new ATOM 19 N SER A 3 -4.165 31.467 -55.376 1.00 0.00 N ATOM 20 CA SER A 3 -4.347 31.711 -53.950 1.00 0.00 C ATOM 21 C SER A 3 -5.828 31.829 -53.604 1.00 0.00 C ATOM 22 O SER A 3 -6.684 31.850 -54.487 1.00 0.00 O ATOM 23 CB SER A 3 -3.611 32.986 -53.531 1.00 0.00 C ATOM 24 OG SER A 3 -3.343 32.986 -52.139 1.00 0.00 O ATOM 0 H SER A 3 -5.006 31.599 -55.937 1.00 0.00 H new ATOM 0 HA SER A 3 -3.930 30.864 -53.405 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.676 33.068 -54.085 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.212 33.858 -53.789 1.00 0.00 H new ATOM 0 HG SER A 3 -2.871 33.810 -51.897 1.00 0.00 H new ATOM 30 N GLY A 4 -6.123 31.906 -52.309 1.00 0.00 N ATOM 31 CA GLY A 4 -7.501 32.021 -51.868 1.00 0.00 C ATOM 32 C GLY A 4 -7.807 31.123 -50.685 1.00 0.00 C ATOM 33 O GLY A 4 -7.194 30.068 -50.523 1.00 0.00 O ATOM 0 H GLY A 4 -5.433 31.891 -51.558 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.708 33.056 -51.598 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.166 31.768 -52.694 1.00 0.00 H new ATOM 37 N SER A 5 -8.757 31.543 -49.856 1.00 0.00 N ATOM 38 CA SER A 5 -9.139 30.773 -48.678 1.00 0.00 C ATOM 39 C SER A 5 -10.330 31.414 -47.972 1.00 0.00 C ATOM 40 O SER A 5 -10.815 32.469 -48.383 1.00 0.00 O ATOM 41 CB SER A 5 -7.959 30.659 -47.712 1.00 0.00 C ATOM 42 OG SER A 5 -8.162 29.611 -46.780 1.00 0.00 O ATOM 0 H SER A 5 -9.276 32.412 -49.978 1.00 0.00 H new ATOM 0 HA SER A 5 -9.428 29.774 -49.006 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.042 30.478 -48.273 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.827 31.602 -47.181 1.00 0.00 H new ATOM 0 HG SER A 5 -7.393 29.558 -46.175 1.00 0.00 H new ATOM 48 N SER A 6 -10.796 30.770 -46.907 1.00 0.00 N ATOM 49 CA SER A 6 -11.932 31.274 -46.145 1.00 0.00 C ATOM 50 C SER A 6 -12.119 30.478 -44.857 1.00 0.00 C ATOM 51 O SER A 6 -11.396 29.517 -44.598 1.00 0.00 O ATOM 52 CB SER A 6 -13.207 31.210 -46.987 1.00 0.00 C ATOM 53 OG SER A 6 -13.543 29.870 -47.303 1.00 0.00 O ATOM 0 H SER A 6 -10.404 29.898 -46.552 1.00 0.00 H new ATOM 0 HA SER A 6 -11.730 32.313 -45.883 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.029 31.676 -46.444 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.069 31.780 -47.906 1.00 0.00 H new ATOM 0 HG SER A 6 -14.363 29.856 -47.840 1.00 0.00 H new ATOM 59 N GLY A 7 -13.096 30.886 -44.053 1.00 0.00 N ATOM 60 CA GLY A 7 -13.361 30.201 -42.801 1.00 0.00 C ATOM 61 C GLY A 7 -14.642 30.674 -42.142 1.00 0.00 C ATOM 62 O GLY A 7 -14.692 31.770 -41.584 1.00 0.00 O ATOM 0 H GLY A 7 -13.709 31.678 -44.246 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.424 29.128 -42.984 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.525 30.360 -42.119 1.00 0.00 H new ATOM 66 N ILE A 8 -15.679 29.846 -42.207 1.00 0.00 N ATOM 67 CA ILE A 8 -16.965 30.186 -41.611 1.00 0.00 C ATOM 68 C ILE A 8 -17.464 29.067 -40.704 1.00 0.00 C ATOM 69 O ILE A 8 -17.443 27.894 -41.077 1.00 0.00 O ATOM 70 CB ILE A 8 -18.028 30.469 -42.690 1.00 0.00 C ATOM 71 CG1 ILE A 8 -17.624 31.684 -43.528 1.00 0.00 C ATOM 72 CG2 ILE A 8 -19.389 30.691 -42.047 1.00 0.00 C ATOM 73 CD1 ILE A 8 -17.379 32.931 -42.706 1.00 0.00 C ATOM 0 H ILE A 8 -15.654 28.935 -42.666 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.810 31.088 -41.019 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.096 29.603 -43.349 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.720 31.445 -44.088 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.407 31.888 -44.258 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -20.129 30.890 -42.822 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -19.678 29.800 -41.489 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -19.336 31.542 -41.369 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.097 33.752 -43.365 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -18.288 33.195 -42.166 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.575 32.745 -41.994 1.00 0.00 H new ATOM 85 N HIS A 9 -17.916 29.438 -39.509 1.00 0.00 N ATOM 86 CA HIS A 9 -18.423 28.466 -38.548 1.00 0.00 C ATOM 87 C HIS A 9 -19.297 29.145 -37.498 1.00 0.00 C ATOM 88 O HIS A 9 -19.143 30.335 -37.223 1.00 0.00 O ATOM 89 CB HIS A 9 -17.264 27.736 -37.869 1.00 0.00 C ATOM 90 CG HIS A 9 -16.475 28.601 -36.936 1.00 0.00 C ATOM 91 ND1 HIS A 9 -16.349 28.336 -35.588 1.00 0.00 N ATOM 92 CD2 HIS A 9 -15.769 29.734 -37.162 1.00 0.00 C ATOM 93 CE1 HIS A 9 -15.600 29.268 -35.026 1.00 0.00 C ATOM 94 NE2 HIS A 9 -15.235 30.128 -35.960 1.00 0.00 N ATOM 0 H HIS A 9 -17.941 30.405 -39.184 1.00 0.00 H new ATOM 0 HA HIS A 9 -19.032 27.741 -39.089 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -17.657 26.883 -37.315 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -16.597 27.339 -38.635 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -15.648 30.235 -38.111 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -15.332 29.318 -33.981 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -14.651 30.951 -35.812 1.00 0.00 H new ATOM 102 N HIS A 10 -20.215 28.380 -36.915 1.00 0.00 N ATOM 103 CA HIS A 10 -21.114 28.909 -35.895 1.00 0.00 C ATOM 104 C HIS A 10 -21.716 27.780 -35.064 1.00 0.00 C ATOM 105 O HIS A 10 -22.286 26.832 -35.606 1.00 0.00 O ATOM 106 CB HIS A 10 -22.228 29.731 -36.543 1.00 0.00 C ATOM 107 CG HIS A 10 -22.570 29.287 -37.932 1.00 0.00 C ATOM 108 ND1 HIS A 10 -22.681 30.158 -38.995 1.00 0.00 N ATOM 109 CD2 HIS A 10 -22.823 28.054 -38.431 1.00 0.00 C ATOM 110 CE1 HIS A 10 -22.990 29.481 -40.086 1.00 0.00 C ATOM 111 NE2 HIS A 10 -23.081 28.202 -39.771 1.00 0.00 N ATOM 0 H HIS A 10 -20.356 27.393 -37.131 1.00 0.00 H new ATOM 0 HA HIS A 10 -20.535 29.554 -35.234 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -23.121 29.671 -35.921 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -21.927 30.778 -36.569 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -22.822 27.127 -37.878 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -23.142 29.902 -41.069 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -23.306 27.447 -40.418 1.00 0.00 H new ATOM 119 N LEU A 11 -21.586 27.887 -33.746 1.00 0.00 N ATOM 120 CA LEU A 11 -22.117 26.875 -32.840 1.00 0.00 C ATOM 121 C LEU A 11 -22.026 27.340 -31.390 1.00 0.00 C ATOM 122 O LEU A 11 -21.008 27.873 -30.947 1.00 0.00 O ATOM 123 CB LEU A 11 -21.359 25.558 -33.014 1.00 0.00 C ATOM 124 CG LEU A 11 -22.013 24.320 -32.399 1.00 0.00 C ATOM 125 CD1 LEU A 11 -23.156 23.830 -33.273 1.00 0.00 C ATOM 126 CD2 LEU A 11 -20.983 23.218 -32.196 1.00 0.00 C ATOM 0 H LEU A 11 -21.117 28.665 -33.281 1.00 0.00 H new ATOM 0 HA LEU A 11 -23.167 26.718 -33.086 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -21.221 25.379 -34.080 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -20.366 25.673 -32.579 1.00 0.00 H new ATOM 0 HG LEU A 11 -22.420 24.593 -31.425 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -23.609 22.949 -32.819 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -23.905 24.616 -33.366 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -22.774 23.574 -34.261 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -21.466 22.345 -31.758 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -20.546 22.947 -33.157 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.198 23.572 -31.528 1.00 0.00 H new ATOM 138 N PRO A 12 -23.113 27.133 -30.632 1.00 0.00 N ATOM 139 CA PRO A 12 -23.179 27.521 -29.220 1.00 0.00 C ATOM 140 C PRO A 12 -22.280 26.660 -28.340 1.00 0.00 C ATOM 141 O PRO A 12 -21.883 25.554 -28.709 1.00 0.00 O ATOM 142 CB PRO A 12 -24.650 27.300 -28.860 1.00 0.00 C ATOM 143 CG PRO A 12 -25.124 26.266 -29.822 1.00 0.00 C ATOM 144 CD PRO A 12 -24.361 26.503 -31.095 1.00 0.00 C ATOM 0 HA PRO A 12 -22.836 28.544 -29.062 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -24.759 26.962 -27.830 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -25.224 28.222 -28.955 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -24.940 25.263 -29.438 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -26.198 26.352 -29.989 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -24.168 25.572 -31.627 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -24.910 27.152 -31.778 1.00 0.00 H new ATOM 152 N PRO A 13 -21.950 27.175 -27.146 1.00 0.00 N ATOM 153 CA PRO A 13 -21.095 26.469 -26.188 1.00 0.00 C ATOM 154 C PRO A 13 -21.786 25.252 -25.581 1.00 0.00 C ATOM 155 O PRO A 13 -23.012 25.143 -25.610 1.00 0.00 O ATOM 156 CB PRO A 13 -20.824 27.522 -25.111 1.00 0.00 C ATOM 157 CG PRO A 13 -21.983 28.454 -25.192 1.00 0.00 C ATOM 158 CD PRO A 13 -22.387 28.487 -26.640 1.00 0.00 C ATOM 0 HA PRO A 13 -20.193 26.078 -26.658 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -20.750 27.068 -24.123 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -19.884 28.043 -25.294 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -22.805 28.109 -24.565 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -21.709 29.449 -24.840 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -23.462 28.624 -26.754 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -21.903 29.305 -27.174 1.00 0.00 H new ATOM 166 N VAL A 14 -20.992 24.339 -25.031 1.00 0.00 N ATOM 167 CA VAL A 14 -21.528 23.131 -24.415 1.00 0.00 C ATOM 168 C VAL A 14 -21.021 22.971 -22.986 1.00 0.00 C ATOM 169 O VAL A 14 -19.821 23.066 -22.727 1.00 0.00 O ATOM 170 CB VAL A 14 -21.153 21.875 -25.225 1.00 0.00 C ATOM 171 CG1 VAL A 14 -21.661 20.621 -24.530 1.00 0.00 C ATOM 172 CG2 VAL A 14 -21.704 21.970 -26.640 1.00 0.00 C ATOM 0 H VAL A 14 -19.975 24.413 -24.999 1.00 0.00 H new ATOM 0 HA VAL A 14 -22.613 23.236 -24.402 1.00 0.00 H new ATOM 0 HB VAL A 14 -20.066 21.814 -25.286 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -21.387 19.744 -25.116 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -21.215 20.549 -23.538 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -22.746 20.671 -24.437 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -21.430 21.075 -27.198 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -22.790 22.056 -26.603 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -21.287 22.848 -27.135 1.00 0.00 H new ATOM 182 N LYS A 15 -21.943 22.727 -22.061 1.00 0.00 N ATOM 183 CA LYS A 15 -21.591 22.551 -20.657 1.00 0.00 C ATOM 184 C LYS A 15 -22.383 21.404 -20.038 1.00 0.00 C ATOM 185 O LYS A 15 -23.277 20.842 -20.669 1.00 0.00 O ATOM 186 CB LYS A 15 -21.852 23.843 -19.880 1.00 0.00 C ATOM 187 CG LYS A 15 -20.882 24.962 -20.217 1.00 0.00 C ATOM 188 CD LYS A 15 -21.498 26.329 -19.966 1.00 0.00 C ATOM 189 CE LYS A 15 -22.285 26.815 -21.174 1.00 0.00 C ATOM 190 NZ LYS A 15 -23.363 27.766 -20.786 1.00 0.00 N ATOM 0 H LYS A 15 -22.940 22.647 -22.259 1.00 0.00 H new ATOM 0 HA LYS A 15 -20.530 22.308 -20.601 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -22.868 24.181 -20.084 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -21.794 23.633 -18.812 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -19.978 24.854 -19.618 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -20.583 24.883 -21.262 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -22.155 26.279 -19.098 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -20.712 27.046 -19.730 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -21.608 27.300 -21.877 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -22.723 25.961 -21.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -23.876 28.074 -21.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -24.023 27.295 -20.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -22.943 28.593 -20.316 1.00 0.00 H new ATOM 204 N ALA A 16 -22.049 21.063 -18.797 1.00 0.00 N ATOM 205 CA ALA A 16 -22.731 19.985 -18.092 1.00 0.00 C ATOM 206 C ALA A 16 -22.692 20.206 -16.583 1.00 0.00 C ATOM 207 O ALA A 16 -21.796 20.862 -16.050 1.00 0.00 O ATOM 208 CB ALA A 16 -22.107 18.644 -18.447 1.00 0.00 C ATOM 0 H ALA A 16 -21.311 21.518 -18.260 1.00 0.00 H new ATOM 0 HA ALA A 16 -23.775 19.982 -18.406 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -22.626 17.848 -17.913 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -22.192 18.476 -19.521 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.055 18.645 -18.162 1.00 0.00 H new ATOM 214 N PRO A 17 -23.686 19.647 -15.877 1.00 0.00 N ATOM 215 CA PRO A 17 -23.787 19.770 -14.419 1.00 0.00 C ATOM 216 C PRO A 17 -22.699 18.985 -13.695 1.00 0.00 C ATOM 217 O PRO A 17 -22.268 17.928 -14.158 1.00 0.00 O ATOM 218 CB PRO A 17 -25.166 19.183 -14.109 1.00 0.00 C ATOM 219 CG PRO A 17 -25.442 18.247 -15.235 1.00 0.00 C ATOM 220 CD PRO A 17 -24.787 18.852 -16.446 1.00 0.00 C ATOM 0 HA PRO A 17 -23.663 20.801 -14.087 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -25.168 18.662 -13.152 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -25.924 19.964 -14.049 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -25.038 17.256 -15.027 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -26.514 18.128 -15.390 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -24.419 18.086 -17.128 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -25.482 19.474 -17.010 1.00 0.00 H new ATOM 402 N HIS A 27 -5.115 5.978 -6.115 1.00 0.00 N ATOM 403 CA HIS A 27 -4.750 5.465 -7.431 1.00 0.00 C ATOM 404 C HIS A 27 -3.241 5.266 -7.538 1.00 0.00 C ATOM 405 O HIS A 27 -2.461 6.128 -7.132 1.00 0.00 O ATOM 406 CB HIS A 27 -5.230 6.420 -8.524 1.00 0.00 C ATOM 407 CG HIS A 27 -5.021 7.865 -8.192 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.996 8.654 -7.619 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.940 8.663 -8.353 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.524 9.875 -7.443 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.278 9.907 -7.880 1.00 0.00 N ATOM 0 HA HIS A 27 -5.235 4.498 -7.565 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.706 6.190 -9.452 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.291 6.247 -8.705 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.988 8.375 -8.775 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.065 10.706 -7.015 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.666 10.723 -7.868 1.00 0.00 H new ATOM 419 N CYS A 28 -2.837 4.125 -8.085 1.00 0.00 N ATOM 420 CA CYS A 28 -1.422 3.812 -8.245 1.00 0.00 C ATOM 421 C CYS A 28 -0.617 5.072 -8.547 1.00 0.00 C ATOM 422 O CYS A 28 -1.135 6.031 -9.121 1.00 0.00 O ATOM 423 CB CYS A 28 -1.228 2.788 -9.365 1.00 0.00 C ATOM 424 SG CYS A 28 0.505 2.293 -9.628 1.00 0.00 S ATOM 0 H CYS A 28 -3.470 3.401 -8.425 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.061 3.388 -7.308 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.818 1.900 -9.137 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.621 3.202 -10.293 1.00 0.00 H new ATOM 0 HG CYS A 28 0.547 1.264 -10.422 1.00 0.00 H new ATOM 429 N PHE A 29 0.653 5.064 -8.157 1.00 0.00 N ATOM 430 CA PHE A 29 1.531 6.206 -8.385 1.00 0.00 C ATOM 431 C PHE A 29 2.372 6.003 -9.642 1.00 0.00 C ATOM 432 O PHE A 29 2.784 6.966 -10.289 1.00 0.00 O ATOM 433 CB PHE A 29 2.444 6.424 -7.177 1.00 0.00 C ATOM 434 CG PHE A 29 3.386 7.583 -7.339 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.901 8.855 -7.599 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.755 7.400 -7.230 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.766 9.923 -7.748 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.624 8.465 -7.378 1.00 0.00 C ATOM 439 CZ PHE A 29 5.129 9.728 -7.637 1.00 0.00 C ATOM 0 H PHE A 29 1.098 4.279 -7.681 1.00 0.00 H new ATOM 0 HA PHE A 29 0.908 7.089 -8.525 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.829 6.587 -6.292 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.023 5.517 -7.001 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.836 9.013 -7.686 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.148 6.415 -7.027 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.376 10.910 -7.951 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.689 8.309 -7.291 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.806 10.561 -7.753 1.00 0.00 H new ATOM 449 N LEU A 30 2.623 4.743 -9.982 1.00 0.00 N ATOM 450 CA LEU A 30 3.415 4.412 -11.161 1.00 0.00 C ATOM 451 C LEU A 30 2.637 4.705 -12.440 1.00 0.00 C ATOM 452 O LEU A 30 2.986 5.610 -13.199 1.00 0.00 O ATOM 453 CB LEU A 30 3.826 2.939 -11.127 1.00 0.00 C ATOM 454 CG LEU A 30 4.850 2.503 -12.176 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.174 3.219 -11.959 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.045 0.995 -12.136 1.00 0.00 C ATOM 0 H LEU A 30 2.289 3.934 -9.458 1.00 0.00 H new ATOM 0 HA LEU A 30 4.311 5.033 -11.152 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.231 2.718 -10.139 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.930 2.330 -11.248 1.00 0.00 H new ATOM 0 HG LEU A 30 4.471 2.774 -13.161 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.890 2.896 -12.715 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.023 4.296 -12.039 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.559 2.979 -10.968 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.777 0.703 -12.889 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.402 0.700 -11.149 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.096 0.500 -12.341 1.00 0.00 H new ATOM 468 N CYS A 31 1.579 3.935 -12.672 1.00 0.00 N ATOM 469 CA CYS A 31 0.749 4.112 -13.858 1.00 0.00 C ATOM 470 C CYS A 31 -0.443 5.017 -13.557 1.00 0.00 C ATOM 471 O CYS A 31 -0.735 5.946 -14.308 1.00 0.00 O ATOM 472 CB CYS A 31 0.258 2.757 -14.369 1.00 0.00 C ATOM 473 SG CYS A 31 -0.833 1.874 -13.208 1.00 0.00 S ATOM 0 H CYS A 31 1.276 3.182 -12.054 1.00 0.00 H new ATOM 0 HA CYS A 31 1.357 4.585 -14.629 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.274 2.906 -15.308 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.122 2.129 -14.588 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.405 2.048 -11.993 1.00 0.00 H new ATOM 478 N GLY A 32 -1.127 4.737 -12.452 1.00 0.00 N ATOM 479 CA GLY A 32 -2.279 5.534 -12.071 1.00 0.00 C ATOM 480 C GLY A 32 -3.568 4.737 -12.094 1.00 0.00 C ATOM 481 O GLY A 32 -4.654 5.302 -12.226 1.00 0.00 O ATOM 0 H GLY A 32 -0.904 3.973 -11.814 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.123 5.938 -11.071 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.369 6.384 -12.747 1.00 0.00 H new ATOM 485 N LYS A 33 -3.450 3.420 -11.966 1.00 0.00 N ATOM 486 CA LYS A 33 -4.615 2.543 -11.972 1.00 0.00 C ATOM 487 C LYS A 33 -5.594 2.930 -10.869 1.00 0.00 C ATOM 488 O LYS A 33 -5.191 3.401 -9.804 1.00 0.00 O ATOM 489 CB LYS A 33 -4.182 1.085 -11.796 1.00 0.00 C ATOM 490 CG LYS A 33 -5.344 0.110 -11.727 1.00 0.00 C ATOM 491 CD LYS A 33 -5.680 -0.456 -13.096 1.00 0.00 C ATOM 492 CE LYS A 33 -6.588 -1.671 -12.990 1.00 0.00 C ATOM 493 NZ LYS A 33 -5.811 -2.940 -12.919 1.00 0.00 N ATOM 0 H LYS A 33 -2.559 2.936 -11.857 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.117 2.654 -12.933 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.532 0.805 -12.625 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.591 0.998 -10.884 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.096 -0.705 -11.046 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.219 0.614 -11.316 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.166 0.311 -13.699 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.761 -0.732 -13.612 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.215 -1.579 -12.103 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.256 -1.702 -13.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.466 -3.745 -12.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.231 -3.041 -13.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.192 -2.922 -12.083 1.00 0.00 H new ATOM 507 N LYS A 34 -6.881 2.728 -11.128 1.00 0.00 N ATOM 508 CA LYS A 34 -7.918 3.053 -10.157 1.00 0.00 C ATOM 509 C LYS A 34 -7.878 2.090 -8.974 1.00 0.00 C ATOM 510 O LYS A 34 -8.561 1.066 -8.970 1.00 0.00 O ATOM 511 CB LYS A 34 -9.298 3.008 -10.818 1.00 0.00 C ATOM 512 CG LYS A 34 -9.558 1.730 -11.596 1.00 0.00 C ATOM 513 CD LYS A 34 -11.032 1.362 -11.588 1.00 0.00 C ATOM 514 CE LYS A 34 -11.317 0.183 -12.505 1.00 0.00 C ATOM 515 NZ LYS A 34 -10.884 -1.107 -11.901 1.00 0.00 N ATOM 0 H LYS A 34 -7.231 2.340 -12.004 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.731 4.062 -9.788 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -10.063 3.118 -10.050 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.397 3.860 -11.491 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.219 1.854 -12.624 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.976 0.915 -11.164 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.341 1.117 -10.572 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.624 2.221 -11.903 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.384 0.142 -12.723 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.803 0.330 -13.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.096 -1.886 -12.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -9.861 -1.078 -11.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.393 -1.260 -11.007 1.00 0.00 H new ATOM 604 N PHE A 41 -2.624 -1.630 -2.765 1.00 0.00 N ATOM 605 CA PHE A 41 -1.565 -2.223 -1.958 1.00 0.00 C ATOM 606 C PHE A 41 -0.592 -1.155 -1.467 1.00 0.00 C ATOM 607 O PHE A 41 -0.573 -0.036 -1.979 1.00 0.00 O ATOM 608 CB PHE A 41 -0.812 -3.283 -2.765 1.00 0.00 C ATOM 609 CG PHE A 41 -1.713 -4.296 -3.412 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.504 -3.948 -4.494 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.768 -5.596 -2.937 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.335 -4.878 -5.091 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.596 -6.531 -3.530 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.380 -6.171 -4.608 1.00 0.00 C ATOM 0 HA PHE A 41 -2.026 -2.696 -1.091 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.221 -2.789 -3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.112 -3.799 -2.108 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.471 -2.938 -4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.157 -5.883 -2.094 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.948 -4.594 -5.934 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.630 -7.542 -3.151 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.028 -6.900 -5.073 1.00 0.00 H new ATOM 624 N GLU A 42 0.214 -1.510 -0.471 1.00 0.00 N ATOM 625 CA GLU A 42 1.189 -0.581 0.089 1.00 0.00 C ATOM 626 C GLU A 42 2.609 -1.112 -0.084 1.00 0.00 C ATOM 627 O GLU A 42 2.842 -2.320 -0.042 1.00 0.00 O ATOM 628 CB GLU A 42 0.901 -0.339 1.573 1.00 0.00 C ATOM 629 CG GLU A 42 1.292 -1.504 2.466 1.00 0.00 C ATOM 630 CD GLU A 42 1.215 -1.159 3.941 1.00 0.00 C ATOM 631 OE1 GLU A 42 1.589 -0.026 4.306 1.00 0.00 O ATOM 632 OE2 GLU A 42 0.779 -2.024 4.730 1.00 0.00 O ATOM 0 H GLU A 42 0.211 -2.433 -0.036 1.00 0.00 H new ATOM 0 HA GLU A 42 1.105 0.363 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.437 0.553 1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.162 -0.136 1.700 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.637 -2.351 2.260 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.307 -1.819 2.223 1.00 0.00 H new ATOM 639 N CYS A 43 3.555 -0.200 -0.282 1.00 0.00 N ATOM 640 CA CYS A 43 4.952 -0.574 -0.463 1.00 0.00 C ATOM 641 C CYS A 43 5.795 -0.124 0.727 1.00 0.00 C ATOM 642 O CYS A 43 5.393 0.755 1.488 1.00 0.00 O ATOM 643 CB CYS A 43 5.503 0.039 -1.752 1.00 0.00 C ATOM 644 SG CYS A 43 7.155 -0.569 -2.219 1.00 0.00 S ATOM 0 H CYS A 43 3.379 0.804 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 43 5.005 -1.660 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.808 -0.168 -2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.546 1.122 -1.637 1.00 0.00 H new ATOM 0 HG CYS A 43 7.033 -1.617 -2.978 1.00 0.00 H new ATOM 649 N ARG A 44 6.966 -0.734 0.880 1.00 0.00 N ATOM 650 CA ARG A 44 7.865 -0.398 1.977 1.00 0.00 C ATOM 651 C ARG A 44 8.102 1.108 2.043 1.00 0.00 C ATOM 652 O ARG A 44 8.251 1.677 3.125 1.00 0.00 O ATOM 653 CB ARG A 44 9.199 -1.129 1.814 1.00 0.00 C ATOM 654 CG ARG A 44 9.057 -2.639 1.712 1.00 0.00 C ATOM 655 CD ARG A 44 10.270 -3.353 2.288 1.00 0.00 C ATOM 656 NE ARG A 44 10.474 -4.664 1.679 1.00 0.00 N ATOM 657 CZ ARG A 44 11.147 -5.649 2.263 1.00 0.00 C ATOM 658 NH1 ARG A 44 11.678 -5.472 3.466 1.00 0.00 N ATOM 659 NH2 ARG A 44 11.290 -6.814 1.645 1.00 0.00 N ATOM 0 H ARG A 44 7.314 -1.464 0.258 1.00 0.00 H new ATOM 0 HA ARG A 44 7.396 -0.716 2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.700 -0.758 0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.841 -0.889 2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.160 -2.958 2.243 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.928 -2.924 0.668 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.158 -2.740 2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.145 -3.469 3.365 1.00 0.00 H new ATOM 0 HE ARG A 44 10.078 -4.833 0.754 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.570 -4.578 3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 44 12.194 -6.230 3.912 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.883 -6.954 0.720 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.807 -7.570 2.094 1.00 0.00 H new ATOM 673 N CYS A 45 8.138 1.747 0.879 1.00 0.00 N ATOM 674 CA CYS A 45 8.359 3.186 0.803 1.00 0.00 C ATOM 675 C CYS A 45 7.132 3.951 1.291 1.00 0.00 C ATOM 676 O CYS A 45 7.252 4.981 1.953 1.00 0.00 O ATOM 677 CB CYS A 45 8.692 3.597 -0.633 1.00 0.00 C ATOM 678 SG CYS A 45 7.444 3.091 -1.859 1.00 0.00 S ATOM 0 H CYS A 45 8.017 1.291 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 45 9.201 3.434 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.806 4.680 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.654 3.165 -0.910 1.00 0.00 H new ATOM 0 HG CYS A 45 7.493 1.802 -2.021 1.00 0.00 H new ATOM 683 N GLY A 46 5.951 3.439 0.959 1.00 0.00 N ATOM 684 CA GLY A 46 4.719 4.085 1.372 1.00 0.00 C ATOM 685 C GLY A 46 3.793 4.367 0.205 1.00 0.00 C ATOM 686 O GLY A 46 2.573 4.277 0.337 1.00 0.00 O ATOM 0 H GLY A 46 5.825 2.588 0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.205 3.452 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.955 5.021 1.879 1.00 0.00 H new ATOM 690 N ASN A 47 4.374 4.710 -0.940 1.00 0.00 N ATOM 691 CA ASN A 47 3.592 5.009 -2.134 1.00 0.00 C ATOM 692 C ASN A 47 2.634 3.866 -2.456 1.00 0.00 C ATOM 693 O ASN A 47 2.969 2.695 -2.286 1.00 0.00 O ATOM 694 CB ASN A 47 4.518 5.263 -3.325 1.00 0.00 C ATOM 695 CG ASN A 47 5.440 6.446 -3.099 1.00 0.00 C ATOM 696 OD1 ASN A 47 5.203 7.271 -2.216 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.497 6.534 -3.898 1.00 0.00 N ATOM 0 H ASN A 47 5.383 4.788 -1.066 1.00 0.00 H new ATOM 0 HA ASN A 47 3.006 5.908 -1.939 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.115 4.371 -3.514 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.918 5.439 -4.217 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.152 7.309 -3.793 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.654 5.827 -4.616 1.00 0.00 H new ATOM 704 N ASN A 48 1.440 4.217 -2.924 1.00 0.00 N ATOM 705 CA ASN A 48 0.432 3.221 -3.270 1.00 0.00 C ATOM 706 C ASN A 48 0.509 2.860 -4.750 1.00 0.00 C ATOM 707 O ASN A 48 0.522 3.738 -5.614 1.00 0.00 O ATOM 708 CB ASN A 48 -0.967 3.741 -2.933 1.00 0.00 C ATOM 709 CG ASN A 48 -1.597 4.494 -4.088 1.00 0.00 C ATOM 710 OD1 ASN A 48 -1.241 5.639 -4.366 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.540 3.852 -4.768 1.00 0.00 N ATOM 0 H ASN A 48 1.147 5.183 -3.072 1.00 0.00 H new ATOM 0 HA ASN A 48 0.629 2.323 -2.684 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.607 2.903 -2.657 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -0.909 4.397 -2.064 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.000 4.308 -5.556 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.804 2.903 -4.502 1.00 0.00 H new ATOM 718 N PHE A 49 0.560 1.564 -5.036 1.00 0.00 N ATOM 719 CA PHE A 49 0.637 1.087 -6.412 1.00 0.00 C ATOM 720 C PHE A 49 -0.449 0.051 -6.690 1.00 0.00 C ATOM 721 O PHE A 49 -1.148 -0.392 -5.778 1.00 0.00 O ATOM 722 CB PHE A 49 2.015 0.484 -6.689 1.00 0.00 C ATOM 723 CG PHE A 49 3.143 1.459 -6.510 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.342 2.484 -7.420 1.00 0.00 C ATOM 725 CD2 PHE A 49 4.006 1.350 -5.431 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.378 3.384 -7.258 1.00 0.00 C ATOM 727 CE2 PHE A 49 5.044 2.247 -5.263 1.00 0.00 C ATOM 728 CZ PHE A 49 5.231 3.264 -6.178 1.00 0.00 C ATOM 0 H PHE A 49 0.549 0.825 -4.333 1.00 0.00 H new ATOM 0 HA PHE A 49 0.481 1.938 -7.074 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.171 -0.366 -6.025 1.00 0.00 H new ATOM 0 HB3 PHE A 49 2.036 0.099 -7.709 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.679 2.581 -8.267 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.866 0.555 -4.713 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.521 4.180 -7.974 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.708 2.153 -4.417 1.00 0.00 H new ATOM 0 HZ PHE A 49 6.043 3.965 -6.050 1.00 0.00 H new ATOM 738 N CYS A 50 -0.584 -0.331 -7.955 1.00 0.00 N ATOM 739 CA CYS A 50 -1.584 -1.313 -8.355 1.00 0.00 C ATOM 740 C CYS A 50 -1.102 -2.731 -8.062 1.00 0.00 C ATOM 741 O CYS A 50 0.065 -2.946 -7.735 1.00 0.00 O ATOM 742 CB CYS A 50 -1.904 -1.169 -9.845 1.00 0.00 C ATOM 743 SG CYS A 50 -0.458 -1.361 -10.937 1.00 0.00 S ATOM 0 H CYS A 50 -0.013 0.025 -8.721 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.489 -1.129 -7.776 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.654 -1.912 -10.118 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.349 -0.189 -10.017 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.412 -0.368 -11.775 1.00 0.00 H new ATOM 748 N ALA A 51 -2.009 -3.695 -8.182 1.00 0.00 N ATOM 749 CA ALA A 51 -1.676 -5.092 -7.932 1.00 0.00 C ATOM 750 C ALA A 51 -0.491 -5.535 -8.783 1.00 0.00 C ATOM 751 O ALA A 51 0.305 -6.376 -8.366 1.00 0.00 O ATOM 752 CB ALA A 51 -2.883 -5.979 -8.203 1.00 0.00 C ATOM 0 H ALA A 51 -2.980 -3.534 -8.451 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.394 -5.190 -6.884 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.620 -7.019 -8.012 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.704 -5.686 -7.548 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.191 -5.867 -9.243 1.00 0.00 H new ATOM 758 N SER A 52 -0.380 -4.964 -9.978 1.00 0.00 N ATOM 759 CA SER A 52 0.706 -5.303 -10.890 1.00 0.00 C ATOM 760 C SER A 52 1.989 -4.574 -10.503 1.00 0.00 C ATOM 761 O SER A 52 3.092 -5.075 -10.721 1.00 0.00 O ATOM 762 CB SER A 52 0.321 -4.952 -12.329 1.00 0.00 C ATOM 763 OG SER A 52 1.151 -5.627 -13.258 1.00 0.00 O ATOM 0 H SER A 52 -1.029 -4.264 -10.337 1.00 0.00 H new ATOM 0 HA SER A 52 0.883 -6.376 -10.820 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.721 -5.220 -12.506 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.403 -3.875 -12.478 1.00 0.00 H new ATOM 0 HG SER A 52 0.884 -5.387 -14.170 1.00 0.00 H new ATOM 769 N HIS A 53 1.835 -3.386 -9.926 1.00 0.00 N ATOM 770 CA HIS A 53 2.981 -2.586 -9.507 1.00 0.00 C ATOM 771 C HIS A 53 3.040 -2.477 -7.986 1.00 0.00 C ATOM 772 O HIS A 53 3.647 -1.553 -7.444 1.00 0.00 O ATOM 773 CB HIS A 53 2.910 -1.191 -10.127 1.00 0.00 C ATOM 774 CG HIS A 53 2.735 -1.205 -11.615 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.177 -0.157 -12.317 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.050 -2.147 -12.534 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.155 -0.455 -13.604 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.679 -1.657 -13.763 1.00 0.00 N ATOM 0 H HIS A 53 0.929 -2.957 -9.738 1.00 0.00 H new ATOM 0 HA HIS A 53 3.887 -3.084 -9.854 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.081 -0.644 -9.677 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.822 -0.646 -9.882 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.508 -3.105 -12.338 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.773 0.177 -14.392 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.790 -2.142 -14.653 1.00 0.00 H new ATOM 786 N ARG A 54 2.406 -3.425 -7.305 1.00 0.00 N ATOM 787 CA ARG A 54 2.384 -3.434 -5.847 1.00 0.00 C ATOM 788 C ARG A 54 3.747 -3.832 -5.286 1.00 0.00 C ATOM 789 O ARG A 54 4.131 -3.401 -4.198 1.00 0.00 O ATOM 790 CB ARG A 54 1.311 -4.397 -5.337 1.00 0.00 C ATOM 791 CG ARG A 54 1.728 -5.858 -5.388 1.00 0.00 C ATOM 792 CD ARG A 54 0.544 -6.784 -5.161 1.00 0.00 C ATOM 793 NE ARG A 54 0.952 -8.064 -4.588 1.00 0.00 N ATOM 794 CZ ARG A 54 1.372 -8.208 -3.336 1.00 0.00 C ATOM 795 NH1 ARG A 54 1.438 -7.157 -2.531 1.00 0.00 N ATOM 796 NH2 ARG A 54 1.726 -9.405 -2.887 1.00 0.00 N ATOM 0 H ARG A 54 1.900 -4.197 -7.739 1.00 0.00 H new ATOM 0 HA ARG A 54 2.149 -2.426 -5.506 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.060 -4.136 -4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.406 -4.266 -5.930 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.180 -6.075 -6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.489 -6.047 -4.631 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.172 -6.301 -4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.033 -6.957 -6.108 1.00 0.00 H new ATOM 0 HE ARG A 54 0.912 -8.893 -5.182 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.166 -6.235 -2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.761 -7.270 -1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.676 -10.216 -3.503 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.048 -9.514 -1.925 1.00 0.00 H new ATOM 810 N TYR A 55 4.471 -4.656 -6.035 1.00 0.00 N ATOM 811 CA TYR A 55 5.789 -5.114 -5.611 1.00 0.00 C ATOM 812 C TYR A 55 6.838 -4.025 -5.821 1.00 0.00 C ATOM 813 O TYR A 55 6.856 -3.356 -6.853 1.00 0.00 O ATOM 814 CB TYR A 55 6.186 -6.374 -6.381 1.00 0.00 C ATOM 815 CG TYR A 55 5.046 -7.349 -6.574 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.629 -8.174 -5.537 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.388 -7.447 -7.794 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.589 -9.067 -5.709 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.346 -8.335 -7.975 1.00 0.00 C ATOM 820 CZ TYR A 55 2.950 -9.144 -6.929 1.00 0.00 C ATOM 821 OH TYR A 55 1.914 -10.031 -7.106 1.00 0.00 O ATOM 0 H TYR A 55 4.168 -5.020 -6.938 1.00 0.00 H new ATOM 0 HA TYR A 55 5.740 -5.346 -4.547 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.576 -6.086 -7.357 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.995 -6.875 -5.850 1.00 0.00 H new ATOM 0 HD1 TYR A 55 5.126 -8.116 -4.580 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.697 -6.817 -8.615 1.00 0.00 H new ATOM 0 HE1 TYR A 55 3.278 -9.702 -4.892 1.00 0.00 H new ATOM 0 HE2 TYR A 55 2.844 -8.396 -8.929 1.00 0.00 H new ATOM 0 HH TYR A 55 1.574 -9.958 -8.022 1.00 0.00 H new ATOM 831 N ALA A 56 7.710 -3.855 -4.833 1.00 0.00 N ATOM 832 CA ALA A 56 8.764 -2.851 -4.908 1.00 0.00 C ATOM 833 C ALA A 56 9.433 -2.860 -6.278 1.00 0.00 C ATOM 834 O ALA A 56 9.354 -1.885 -7.024 1.00 0.00 O ATOM 835 CB ALA A 56 9.794 -3.083 -3.813 1.00 0.00 C ATOM 0 H ALA A 56 7.707 -4.400 -3.971 1.00 0.00 H new ATOM 0 HA ALA A 56 8.310 -1.871 -4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.575 -2.326 -3.882 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.310 -3.018 -2.839 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.236 -4.072 -3.933 1.00 0.00 H new ATOM 841 N GLU A 57 10.093 -3.968 -6.602 1.00 0.00 N ATOM 842 CA GLU A 57 10.778 -4.102 -7.882 1.00 0.00 C ATOM 843 C GLU A 57 9.893 -3.614 -9.026 1.00 0.00 C ATOM 844 O GLU A 57 10.357 -2.924 -9.933 1.00 0.00 O ATOM 845 CB GLU A 57 11.181 -5.559 -8.120 1.00 0.00 C ATOM 846 CG GLU A 57 10.002 -6.514 -8.187 1.00 0.00 C ATOM 847 CD GLU A 57 9.431 -6.640 -9.586 1.00 0.00 C ATOM 848 OE1 GLU A 57 10.226 -6.749 -10.543 1.00 0.00 O ATOM 849 OE2 GLU A 57 8.190 -6.630 -9.723 1.00 0.00 O ATOM 0 H GLU A 57 10.168 -4.785 -5.996 1.00 0.00 H new ATOM 0 HA GLU A 57 11.676 -3.485 -7.851 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.743 -5.624 -9.051 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.850 -5.877 -7.321 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.316 -7.497 -7.837 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.221 -6.169 -7.510 1.00 0.00 H new ATOM 856 N ALA A 58 8.617 -3.980 -8.976 1.00 0.00 N ATOM 857 CA ALA A 58 7.666 -3.579 -10.006 1.00 0.00 C ATOM 858 C ALA A 58 7.855 -2.115 -10.387 1.00 0.00 C ATOM 859 O ALA A 58 7.761 -1.751 -11.560 1.00 0.00 O ATOM 860 CB ALA A 58 6.241 -3.824 -9.533 1.00 0.00 C ATOM 0 H ALA A 58 8.217 -4.554 -8.233 1.00 0.00 H new ATOM 0 HA ALA A 58 7.852 -4.185 -10.893 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.542 -3.520 -10.312 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.106 -4.884 -9.318 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.053 -3.244 -8.630 1.00 0.00 H new ATOM 866 N HIS A 59 8.120 -1.278 -9.389 1.00 0.00 N ATOM 867 CA HIS A 59 8.322 0.148 -9.621 1.00 0.00 C ATOM 868 C HIS A 59 9.694 0.591 -9.122 1.00 0.00 C ATOM 869 O HIS A 59 9.838 1.668 -8.545 1.00 0.00 O ATOM 870 CB HIS A 59 7.228 0.959 -8.926 1.00 0.00 C ATOM 871 CG HIS A 59 7.257 0.849 -7.433 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.447 -0.015 -6.726 1.00 0.00 N ATOM 873 CD2 HIS A 59 8.006 1.499 -6.512 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.696 0.109 -5.435 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.638 1.021 -5.278 1.00 0.00 N ATOM 0 H HIS A 59 8.200 -1.562 -8.413 1.00 0.00 H new ATOM 0 HA HIS A 59 8.270 0.327 -10.695 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.331 2.007 -9.207 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.255 0.626 -9.288 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.763 -0.650 -7.136 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.754 2.253 -6.710 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.212 -0.442 -4.642 1.00 0.00 H new ATOM 883 N GLY A 60 10.700 -0.249 -9.347 1.00 0.00 N ATOM 884 CA GLY A 60 12.047 0.074 -8.913 1.00 0.00 C ATOM 885 C GLY A 60 12.068 0.826 -7.598 1.00 0.00 C ATOM 886 O GLY A 60 12.686 1.886 -7.490 1.00 0.00 O ATOM 0 H GLY A 60 10.606 -1.147 -9.822 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.623 -0.846 -8.811 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.538 0.674 -9.679 1.00 0.00 H new ATOM 890 N CYS A 61 11.389 0.280 -6.595 1.00 0.00 N ATOM 891 CA CYS A 61 11.329 0.907 -5.280 1.00 0.00 C ATOM 892 C CYS A 61 12.655 1.580 -4.938 1.00 0.00 C ATOM 893 O CYS A 61 13.714 1.157 -5.398 1.00 0.00 O ATOM 894 CB CYS A 61 10.980 -0.131 -4.212 1.00 0.00 C ATOM 895 SG CYS A 61 10.471 0.586 -2.617 1.00 0.00 S ATOM 0 H CYS A 61 10.872 -0.596 -6.668 1.00 0.00 H new ATOM 0 HA CYS A 61 10.550 1.669 -5.303 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.176 -0.765 -4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.845 -0.774 -4.050 1.00 0.00 H new ATOM 0 HG CYS A 61 9.249 0.232 -2.352 1.00 0.00 H new ATOM 900 N ASN A 62 12.587 2.631 -4.126 1.00 0.00 N ATOM 901 CA ASN A 62 13.782 3.363 -3.722 1.00 0.00 C ATOM 902 C ASN A 62 14.170 3.020 -2.286 1.00 0.00 C ATOM 903 O ASN A 62 15.346 2.826 -1.980 1.00 0.00 O ATOM 904 CB ASN A 62 13.551 4.869 -3.854 1.00 0.00 C ATOM 905 CG ASN A 62 12.183 5.291 -3.355 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.483 4.518 -2.701 1.00 0.00 O ATOM 907 ND2 ASN A 62 11.795 6.523 -3.664 1.00 0.00 N ATOM 0 H ASN A 62 11.718 2.994 -3.735 1.00 0.00 H new ATOM 0 HA ASN A 62 14.599 3.069 -4.381 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.319 5.402 -3.294 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.659 5.160 -4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 62 10.884 6.863 -3.357 1.00 0.00 H new ATOM 0 HD22 ASN A 62 12.408 7.129 -4.208 1.00 0.00 H new