USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 432 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 23 ASN : amide:sc= -2.2! C(o=-0.67!,f=-7.1!) USER MOD Set 1.2: A 47 THR OG1 : rot 68:sc= 0.758 USER MOD Set 1.3: A 48 LYS NZ :NH3+ -135:sc= 0.766 (180deg=-0.0295) USER MOD Set 2.1: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 55 SER OG : rot -126:sc= -1.32! USER MOD Single : A 1 GLY N :NH3+ 168:sc=-0.00995 (180deg=-0.205) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.037) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.472 X(o=-0.47,f=-0.73) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -59:sc= 1.11 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.561 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.51 K(o=-1.5,f=-4.2!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 113:sc= 0.95 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.105 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -1.68 K(o=-1.7,f=-2.2) USER MOD Single : A 52 THR OG1 : rot -153:sc= -3.49! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.037 12.057 -16.279 1.00 0.00 N ATOM 2 CA GLY A 1 4.891 11.720 -15.105 1.00 0.00 C ATOM 3 C GLY A 1 5.693 10.451 -15.403 1.00 0.00 C ATOM 4 O GLY A 1 6.052 9.710 -14.510 1.00 0.00 O ATOM 0 H1 GLY A 1 3.349 12.789 -16.009 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.635 12.412 -17.053 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.530 11.206 -16.596 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.567 12.546 -14.885 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.270 11.571 -14.221 1.00 0.00 H new ATOM 10 N SER A 2 5.977 10.196 -16.651 1.00 0.00 N ATOM 11 CA SER A 2 6.758 8.976 -17.004 1.00 0.00 C ATOM 12 C SER A 2 5.953 7.717 -16.665 1.00 0.00 C ATOM 13 O SER A 2 5.511 6.999 -17.539 1.00 0.00 O ATOM 14 CB SER A 2 8.022 9.052 -16.147 1.00 0.00 C ATOM 15 OG SER A 2 9.160 8.847 -16.972 1.00 0.00 O ATOM 0 H SER A 2 5.702 10.779 -17.441 1.00 0.00 H new ATOM 0 HA SER A 2 6.990 8.928 -18.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.085 10.023 -15.656 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.988 8.298 -15.360 1.00 0.00 H new ATOM 0 HG SER A 2 9.973 8.897 -16.427 1.00 0.00 H new ATOM 21 N HIS A 3 5.760 7.447 -15.403 1.00 0.00 N ATOM 22 CA HIS A 3 4.983 6.236 -15.011 1.00 0.00 C ATOM 23 C HIS A 3 3.686 6.153 -15.821 1.00 0.00 C ATOM 24 O HIS A 3 2.830 7.013 -15.732 1.00 0.00 O ATOM 25 CB HIS A 3 4.678 6.428 -13.525 1.00 0.00 C ATOM 26 CG HIS A 3 5.784 5.824 -12.703 1.00 0.00 C ATOM 27 ND1 HIS A 3 6.299 6.453 -11.581 1.00 0.00 N ATOM 28 CD2 HIS A 3 6.482 4.648 -12.827 1.00 0.00 C ATOM 29 CE1 HIS A 3 7.262 5.660 -11.077 1.00 0.00 C ATOM 30 NE2 HIS A 3 7.415 4.546 -11.799 1.00 0.00 N ATOM 0 H HIS A 3 6.106 8.011 -14.627 1.00 0.00 H new ATOM 0 HA HIS A 3 5.532 5.313 -15.199 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.580 7.489 -13.297 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.727 5.959 -13.275 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.330 3.914 -13.604 1.00 0.00 H new ATOM 0 HE1 HIS A 3 7.841 5.895 -10.196 1.00 0.00 H new ATOM 0 HE2 HIS A 3 8.073 3.785 -11.633 1.00 0.00 H new ATOM 38 N MET A 4 3.534 5.126 -16.612 1.00 0.00 N ATOM 39 CA MET A 4 2.293 4.988 -17.428 1.00 0.00 C ATOM 40 C MET A 4 1.746 3.561 -17.320 1.00 0.00 C ATOM 41 O MET A 4 1.629 2.855 -18.303 1.00 0.00 O ATOM 42 CB MET A 4 2.728 5.293 -18.863 1.00 0.00 C ATOM 43 CG MET A 4 2.479 6.771 -19.170 1.00 0.00 C ATOM 44 SD MET A 4 3.534 7.285 -20.547 1.00 0.00 S ATOM 45 CE MET A 4 2.334 8.368 -21.360 1.00 0.00 C ATOM 0 H MET A 4 4.215 4.376 -16.729 1.00 0.00 H new ATOM 0 HA MET A 4 1.500 5.656 -17.093 1.00 0.00 H new ATOM 0 HB2 MET A 4 3.784 5.057 -18.992 1.00 0.00 H new ATOM 0 HB3 MET A 4 2.174 4.667 -19.563 1.00 0.00 H new ATOM 0 HG2 MET A 4 1.430 6.930 -19.422 1.00 0.00 H new ATOM 0 HG3 MET A 4 2.691 7.377 -18.289 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.783 8.802 -22.253 1.00 0.00 H new ATOM 0 HE2 MET A 4 1.454 7.790 -21.640 1.00 0.00 H new ATOM 0 HE3 MET A 4 2.042 9.165 -20.677 1.00 0.00 H new ATOM 55 N GLU A 5 1.412 3.131 -16.134 1.00 0.00 N ATOM 56 CA GLU A 5 0.874 1.750 -15.963 1.00 0.00 C ATOM 57 C GLU A 5 -0.657 1.777 -15.923 1.00 0.00 C ATOM 58 O GLU A 5 -1.319 0.999 -16.578 1.00 0.00 O ATOM 59 CB GLU A 5 1.434 1.267 -14.626 1.00 0.00 C ATOM 60 CG GLU A 5 2.588 0.294 -14.875 1.00 0.00 C ATOM 61 CD GLU A 5 3.552 0.328 -13.686 1.00 0.00 C ATOM 62 OE1 GLU A 5 3.666 1.376 -13.072 1.00 0.00 O ATOM 63 OE2 GLU A 5 4.157 -0.694 -13.410 1.00 0.00 O ATOM 0 H GLU A 5 1.488 3.676 -15.275 1.00 0.00 H new ATOM 0 HA GLU A 5 1.159 1.094 -16.786 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.781 2.116 -14.038 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.651 0.778 -14.047 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.202 -0.716 -15.015 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.114 0.564 -15.791 1.00 0.00 H new ATOM 70 N GLN A 6 -1.223 2.670 -15.156 1.00 0.00 N ATOM 71 CA GLN A 6 -2.710 2.747 -15.071 1.00 0.00 C ATOM 72 C GLN A 6 -3.165 4.209 -15.042 1.00 0.00 C ATOM 73 O GLN A 6 -2.608 5.028 -14.339 1.00 0.00 O ATOM 74 CB GLN A 6 -3.070 2.045 -13.761 1.00 0.00 C ATOM 75 CG GLN A 6 -2.206 2.603 -12.628 1.00 0.00 C ATOM 76 CD GLN A 6 -2.786 2.168 -11.282 1.00 0.00 C ATOM 77 OE1 GLN A 6 -2.721 2.898 -10.314 1.00 0.00 O ATOM 78 NE2 GLN A 6 -3.356 0.997 -11.179 1.00 0.00 N ATOM 0 H GLN A 6 -0.720 3.349 -14.585 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.197 2.282 -15.928 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.126 2.194 -13.535 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.913 0.971 -13.857 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.181 2.244 -12.727 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.170 3.691 -12.686 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.411 0.383 -11.992 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.746 0.696 -10.286 1.00 0.00 H new ATOM 87 N ASP A 7 -4.174 4.541 -15.801 1.00 0.00 N ATOM 88 CA ASP A 7 -4.665 5.950 -15.818 1.00 0.00 C ATOM 89 C ASP A 7 -4.803 6.478 -14.387 1.00 0.00 C ATOM 90 O ASP A 7 -5.805 6.270 -13.732 1.00 0.00 O ATOM 91 CB ASP A 7 -6.033 5.884 -16.498 1.00 0.00 C ATOM 92 CG ASP A 7 -5.926 6.440 -17.919 1.00 0.00 C ATOM 93 OD1 ASP A 7 -4.874 6.289 -18.517 1.00 0.00 O ATOM 94 OD2 ASP A 7 -6.900 7.010 -18.386 1.00 0.00 O ATOM 0 H ASP A 7 -4.680 3.898 -16.410 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.982 6.620 -16.340 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.388 4.854 -16.525 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.763 6.457 -15.926 1.00 0.00 H new ATOM 99 N LEU A 8 -3.805 7.161 -13.899 1.00 0.00 N ATOM 100 CA LEU A 8 -3.877 7.703 -12.512 1.00 0.00 C ATOM 101 C LEU A 8 -5.249 8.336 -12.262 1.00 0.00 C ATOM 102 O LEU A 8 -5.803 8.236 -11.186 1.00 0.00 O ATOM 103 CB LEU A 8 -2.775 8.761 -12.446 1.00 0.00 C ATOM 104 CG LEU A 8 -2.920 9.573 -11.158 1.00 0.00 C ATOM 105 CD1 LEU A 8 -1.742 9.271 -10.231 1.00 0.00 C ATOM 106 CD2 LEU A 8 -2.932 11.065 -11.496 1.00 0.00 C ATOM 0 H LEU A 8 -2.941 7.368 -14.401 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.745 6.929 -11.756 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.796 8.283 -12.478 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.837 9.420 -13.312 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.852 9.305 -10.661 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.844 9.849 -9.313 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.731 8.208 -9.991 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.810 9.541 -10.728 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.035 11.645 -10.579 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.999 11.333 -11.992 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.770 11.281 -12.158 1.00 0.00 H new ATOM 118 N LYS A 9 -5.800 8.985 -13.251 1.00 0.00 N ATOM 119 CA LYS A 9 -7.136 9.625 -13.072 1.00 0.00 C ATOM 120 C LYS A 9 -8.096 8.668 -12.355 1.00 0.00 C ATOM 121 O LYS A 9 -8.744 9.031 -11.394 1.00 0.00 O ATOM 122 CB LYS A 9 -7.627 9.914 -14.492 1.00 0.00 C ATOM 123 CG LYS A 9 -8.836 10.850 -14.435 1.00 0.00 C ATOM 124 CD LYS A 9 -8.698 11.932 -15.509 1.00 0.00 C ATOM 125 CE LYS A 9 -8.381 13.275 -14.846 1.00 0.00 C ATOM 126 NZ LYS A 9 -6.920 13.230 -14.563 1.00 0.00 N ATOM 0 H LYS A 9 -5.384 9.100 -14.175 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.082 10.529 -12.465 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.829 10.369 -15.078 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.898 8.983 -14.991 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.755 10.284 -14.590 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.907 11.309 -13.449 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.907 11.665 -16.209 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.621 12.008 -16.084 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.630 14.108 -15.503 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.956 13.408 -13.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.627 14.118 -14.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.714 12.431 -13.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.397 13.109 -15.454 1.00 0.00 H new ATOM 140 N THR A 10 -8.193 7.450 -12.816 1.00 0.00 N ATOM 141 CA THR A 10 -9.116 6.477 -12.161 1.00 0.00 C ATOM 142 C THR A 10 -8.557 6.031 -10.809 1.00 0.00 C ATOM 143 O THR A 10 -7.641 6.625 -10.275 1.00 0.00 O ATOM 144 CB THR A 10 -9.194 5.291 -13.124 1.00 0.00 C ATOM 145 OG1 THR A 10 -7.947 4.610 -13.137 1.00 0.00 O ATOM 146 CG2 THR A 10 -9.518 5.793 -14.532 1.00 0.00 C ATOM 0 H THR A 10 -7.675 7.087 -13.616 1.00 0.00 H new ATOM 0 HA THR A 10 -10.096 6.913 -11.967 1.00 0.00 H new ATOM 0 HB THR A 10 -9.978 4.608 -12.796 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.239 5.228 -13.415 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.573 4.946 -15.216 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.475 6.314 -14.521 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.737 6.477 -14.863 1.00 0.00 H new ATOM 154 N LEU A 11 -9.110 4.985 -10.253 1.00 0.00 N ATOM 155 CA LEU A 11 -8.629 4.481 -8.933 1.00 0.00 C ATOM 156 C LEU A 11 -9.057 5.445 -7.814 1.00 0.00 C ATOM 157 O LEU A 11 -8.606 6.574 -7.775 1.00 0.00 O ATOM 158 CB LEU A 11 -7.103 4.434 -9.050 1.00 0.00 C ATOM 159 CG LEU A 11 -6.569 3.225 -8.280 1.00 0.00 C ATOM 160 CD1 LEU A 11 -5.929 2.236 -9.257 1.00 0.00 C ATOM 161 CD2 LEU A 11 -5.521 3.691 -7.267 1.00 0.00 C ATOM 0 H LEU A 11 -9.880 4.454 -10.660 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.044 3.503 -8.689 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.810 4.370 -10.098 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.669 5.352 -8.653 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.391 2.736 -7.757 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.549 1.375 -8.707 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.675 1.904 -9.980 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.107 2.723 -9.781 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.139 2.831 -6.717 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.700 4.180 -7.792 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.976 4.394 -6.570 1.00 0.00 H new ATOM 173 N PRO A 12 -9.917 4.978 -6.937 1.00 0.00 N ATOM 174 CA PRO A 12 -10.398 5.825 -5.820 1.00 0.00 C ATOM 175 C PRO A 12 -9.227 6.275 -4.943 1.00 0.00 C ATOM 176 O PRO A 12 -8.150 5.713 -4.988 1.00 0.00 O ATOM 177 CB PRO A 12 -11.330 4.881 -5.055 1.00 0.00 C ATOM 178 CG PRO A 12 -11.348 3.516 -5.770 1.00 0.00 C ATOM 179 CD PRO A 12 -10.448 3.596 -7.009 1.00 0.00 C ATOM 0 HA PRO A 12 -10.891 6.741 -6.147 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.988 4.764 -4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.336 5.298 -5.011 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.996 2.733 -5.098 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.366 3.255 -6.059 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.650 2.854 -6.979 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.008 3.425 -7.928 1.00 0.00 H new ATOM 187 N THR A 13 -9.428 7.288 -4.146 1.00 0.00 N ATOM 188 CA THR A 13 -8.326 7.774 -3.270 1.00 0.00 C ATOM 189 C THR A 13 -8.724 7.671 -1.797 1.00 0.00 C ATOM 190 O THR A 13 -9.885 7.539 -1.462 1.00 0.00 O ATOM 191 CB THR A 13 -8.117 9.238 -3.662 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.306 9.971 -3.400 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.775 9.327 -5.149 1.00 0.00 C ATOM 0 H THR A 13 -10.307 7.799 -4.064 1.00 0.00 H new ATOM 0 HA THR A 13 -7.419 7.182 -3.395 1.00 0.00 H new ATOM 0 HB THR A 13 -7.297 9.657 -3.079 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.173 10.910 -3.649 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.627 10.371 -5.426 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.862 8.766 -5.347 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.592 8.908 -5.736 1.00 0.00 H new ATOM 201 N THR A 14 -7.765 7.739 -0.916 1.00 0.00 N ATOM 202 CA THR A 14 -8.074 7.656 0.539 1.00 0.00 C ATOM 203 C THR A 14 -7.398 8.814 1.275 1.00 0.00 C ATOM 204 O THR A 14 -6.490 9.439 0.765 1.00 0.00 O ATOM 205 CB THR A 14 -7.491 6.318 0.996 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.809 6.109 2.365 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.972 6.335 0.817 1.00 0.00 C ATOM 0 H THR A 14 -6.776 7.849 -1.142 1.00 0.00 H new ATOM 0 HA THR A 14 -9.143 7.720 0.743 1.00 0.00 H new ATOM 0 HB THR A 14 -7.915 5.511 0.398 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.438 5.251 2.660 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.557 5.381 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.731 6.496 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.544 7.140 1.414 1.00 0.00 H new ATOM 215 N LYS A 15 -7.830 9.107 2.468 1.00 0.00 N ATOM 216 CA LYS A 15 -7.205 10.229 3.222 1.00 0.00 C ATOM 217 C LYS A 15 -5.951 9.745 3.951 1.00 0.00 C ATOM 218 O LYS A 15 -6.014 8.940 4.859 1.00 0.00 O ATOM 219 CB LYS A 15 -8.269 10.683 4.220 1.00 0.00 C ATOM 220 CG LYS A 15 -9.210 11.684 3.549 1.00 0.00 C ATOM 221 CD LYS A 15 -9.807 11.060 2.284 1.00 0.00 C ATOM 222 CE LYS A 15 -10.738 12.069 1.608 1.00 0.00 C ATOM 223 NZ LYS A 15 -11.391 11.310 0.506 1.00 0.00 N ATOM 0 H LYS A 15 -8.585 8.622 2.953 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.894 11.042 2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.834 9.823 4.581 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.795 11.140 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.006 11.968 4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.668 12.595 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.011 10.768 1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.358 10.154 2.537 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.475 12.458 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.182 12.924 1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.046 11.935 -0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.665 10.957 -0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.919 10.507 0.903 1.00 0.00 H new ATOM 237 N ILE A 16 -4.816 10.239 3.556 1.00 0.00 N ATOM 238 CA ILE A 16 -3.542 9.832 4.210 1.00 0.00 C ATOM 239 C ILE A 16 -2.490 10.910 3.948 1.00 0.00 C ATOM 240 O ILE A 16 -2.735 11.850 3.222 1.00 0.00 O ATOM 241 CB ILE A 16 -3.155 8.507 3.546 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.103 7.795 4.403 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.580 8.772 2.153 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.233 6.281 4.223 1.00 0.00 C ATOM 0 H ILE A 16 -4.713 10.915 2.799 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.630 9.715 5.290 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.041 7.879 3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.104 8.121 4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.235 8.059 5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.307 7.826 1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.328 9.276 1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.695 9.403 2.239 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.484 5.776 4.833 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.228 5.962 4.533 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.080 6.025 3.175 1.00 0.00 H new ATOM 256 N THR A 17 -1.331 10.805 4.528 1.00 0.00 N ATOM 257 CA THR A 17 -0.311 11.862 4.283 1.00 0.00 C ATOM 258 C THR A 17 0.820 11.344 3.399 1.00 0.00 C ATOM 259 O THR A 17 0.899 10.172 3.085 1.00 0.00 O ATOM 260 CB THR A 17 0.214 12.253 5.660 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.623 11.700 6.667 1.00 0.00 O ATOM 262 CG2 THR A 17 0.211 13.776 5.765 1.00 0.00 C ATOM 0 H THR A 17 -1.047 10.049 5.150 1.00 0.00 H new ATOM 0 HA THR A 17 -0.742 12.715 3.758 1.00 0.00 H new ATOM 0 HB THR A 17 1.226 11.872 5.796 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.282 11.952 7.551 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.584 14.074 6.745 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.852 14.195 4.990 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.805 14.148 5.635 1.00 0.00 H new ATOM 270 N CYS A 18 1.687 12.222 2.979 1.00 0.00 N ATOM 271 CA CYS A 18 2.810 11.808 2.094 1.00 0.00 C ATOM 272 C CYS A 18 4.163 12.223 2.693 1.00 0.00 C ATOM 273 O CYS A 18 4.429 13.399 2.844 1.00 0.00 O ATOM 274 CB CYS A 18 2.553 12.571 0.804 1.00 0.00 C ATOM 275 SG CYS A 18 3.867 12.222 -0.387 1.00 0.00 S ATOM 0 H CYS A 18 1.665 13.215 3.212 1.00 0.00 H new ATOM 0 HA CYS A 18 2.854 10.728 1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.587 12.285 0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.508 13.641 1.007 1.00 0.00 H new ATOM 280 N PRO A 19 4.984 11.249 3.011 1.00 0.00 N ATOM 281 CA PRO A 19 6.322 11.534 3.588 1.00 0.00 C ATOM 282 C PRO A 19 7.232 12.211 2.553 1.00 0.00 C ATOM 283 O PRO A 19 8.354 12.570 2.847 1.00 0.00 O ATOM 284 CB PRO A 19 6.845 10.134 3.923 1.00 0.00 C ATOM 285 CG PRO A 19 5.784 9.096 3.512 1.00 0.00 C ATOM 286 CD PRO A 19 4.624 9.825 2.825 1.00 0.00 C ATOM 0 HA PRO A 19 6.289 12.208 4.444 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.781 9.945 3.397 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.057 10.055 4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.219 8.358 2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.425 8.555 4.388 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.547 9.561 1.770 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.665 9.586 3.285 1.00 0.00 H new ATOM 294 N LYS A 20 6.766 12.376 1.343 1.00 0.00 N ATOM 295 CA LYS A 20 7.617 13.014 0.296 1.00 0.00 C ATOM 296 C LYS A 20 7.346 14.519 0.212 1.00 0.00 C ATOM 297 O LYS A 20 8.188 15.328 0.547 1.00 0.00 O ATOM 298 CB LYS A 20 7.213 12.328 -1.009 1.00 0.00 C ATOM 299 CG LYS A 20 8.345 11.411 -1.478 1.00 0.00 C ATOM 300 CD LYS A 20 9.267 12.180 -2.426 1.00 0.00 C ATOM 301 CE LYS A 20 8.917 11.831 -3.874 1.00 0.00 C ATOM 302 NZ LYS A 20 9.970 10.867 -4.301 1.00 0.00 N ATOM 0 H LYS A 20 5.835 12.097 1.035 1.00 0.00 H new ATOM 0 HA LYS A 20 8.679 12.902 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.301 11.750 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.996 13.075 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.910 11.046 -0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.933 10.537 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.160 13.253 -2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.308 11.929 -2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.924 11.388 -3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.915 12.720 -4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.799 10.580 -5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.904 11.319 -4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.943 10.029 -3.686 1.00 0.00 H new ATOM 316 N CYS A 21 6.185 14.903 -0.242 1.00 0.00 N ATOM 317 CA CYS A 21 5.879 16.360 -0.355 1.00 0.00 C ATOM 318 C CYS A 21 5.077 16.839 0.861 1.00 0.00 C ATOM 319 O CYS A 21 5.134 17.994 1.233 1.00 0.00 O ATOM 320 CB CYS A 21 5.069 16.501 -1.647 1.00 0.00 C ATOM 321 SG CYS A 21 3.422 15.789 -1.427 1.00 0.00 S ATOM 0 H CYS A 21 5.437 14.276 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 21 6.782 16.969 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.986 17.553 -1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.585 15.999 -2.466 1.00 0.00 H new ATOM 326 N GLY A 22 4.343 15.963 1.492 1.00 0.00 N ATOM 327 CA GLY A 22 3.558 16.378 2.691 1.00 0.00 C ATOM 328 C GLY A 22 2.086 16.571 2.321 1.00 0.00 C ATOM 329 O GLY A 22 1.354 17.266 2.999 1.00 0.00 O ATOM 0 H GLY A 22 4.253 14.981 1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.648 15.623 3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.963 17.305 3.096 1.00 0.00 H new ATOM 333 N ASN A 23 1.638 15.961 1.258 1.00 0.00 N ATOM 334 CA ASN A 23 0.209 16.113 0.862 1.00 0.00 C ATOM 335 C ASN A 23 -0.693 15.506 1.939 1.00 0.00 C ATOM 336 O ASN A 23 -0.223 14.927 2.899 1.00 0.00 O ATOM 337 CB ASN A 23 0.069 15.346 -0.454 1.00 0.00 C ATOM 338 CG ASN A 23 -1.285 15.671 -1.089 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.690 16.815 -1.130 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.005 14.706 -1.590 1.00 0.00 N ATOM 0 H ASN A 23 2.198 15.365 0.648 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.081 17.157 0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.877 15.617 -1.134 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.151 14.274 -0.274 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.908 14.912 -2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.665 13.745 -1.556 1.00 0.00 H new ATOM 347 N ASP A 24 -1.981 15.637 1.794 1.00 0.00 N ATOM 348 CA ASP A 24 -2.903 15.070 2.819 1.00 0.00 C ATOM 349 C ASP A 24 -3.762 13.954 2.217 1.00 0.00 C ATOM 350 O ASP A 24 -4.722 13.507 2.815 1.00 0.00 O ATOM 351 CB ASP A 24 -3.777 16.248 3.254 1.00 0.00 C ATOM 352 CG ASP A 24 -4.352 15.970 4.644 1.00 0.00 C ATOM 353 OD1 ASP A 24 -4.553 14.810 4.961 1.00 0.00 O ATOM 354 OD2 ASP A 24 -4.583 16.925 5.369 1.00 0.00 O ATOM 0 H ASP A 24 -2.435 16.110 1.013 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.363 14.627 3.656 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.188 17.165 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.585 16.399 2.538 1.00 0.00 H new ATOM 359 N THR A 25 -3.427 13.487 1.045 1.00 0.00 N ATOM 360 CA THR A 25 -4.242 12.394 0.437 1.00 0.00 C ATOM 361 C THR A 25 -3.401 11.535 -0.508 1.00 0.00 C ATOM 362 O THR A 25 -2.329 11.915 -0.935 1.00 0.00 O ATOM 363 CB THR A 25 -5.347 13.094 -0.346 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.907 14.135 0.442 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.430 12.078 -0.708 1.00 0.00 C ATOM 0 H THR A 25 -2.636 13.809 0.488 1.00 0.00 H new ATOM 0 HA THR A 25 -4.635 11.727 1.204 1.00 0.00 H new ATOM 0 HB THR A 25 -4.932 13.523 -1.258 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.616 14.584 -0.065 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.222 12.575 -1.268 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.996 11.286 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.845 11.648 0.204 1.00 0.00 H new ATOM 373 N ALA A 26 -3.895 10.373 -0.834 1.00 0.00 N ATOM 374 CA ALA A 26 -3.149 9.462 -1.754 1.00 0.00 C ATOM 375 C ALA A 26 -4.088 8.389 -2.324 1.00 0.00 C ATOM 376 O ALA A 26 -5.102 8.072 -1.733 1.00 0.00 O ATOM 377 CB ALA A 26 -2.084 8.814 -0.869 1.00 0.00 C ATOM 0 H ALA A 26 -4.789 10.011 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.721 9.992 -2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.485 8.125 -1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.439 9.587 -0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.567 8.267 -0.059 1.00 0.00 H new ATOM 383 N TYR A 27 -3.745 7.795 -3.439 1.00 0.00 N ATOM 384 CA TYR A 27 -4.613 6.712 -3.989 1.00 0.00 C ATOM 385 C TYR A 27 -4.322 5.448 -3.190 1.00 0.00 C ATOM 386 O TYR A 27 -3.413 5.427 -2.386 1.00 0.00 O ATOM 387 CB TYR A 27 -4.189 6.512 -5.449 1.00 0.00 C ATOM 388 CG TYR A 27 -4.333 7.798 -6.223 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.562 8.144 -6.799 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.228 8.640 -6.373 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.680 9.338 -7.523 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.344 9.829 -7.094 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.571 10.181 -7.670 1.00 0.00 C ATOM 394 OH TYR A 27 -4.687 11.355 -8.383 1.00 0.00 O ATOM 0 H TYR A 27 -2.912 8.010 -3.986 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.675 6.950 -3.929 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.155 6.170 -5.490 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.800 5.734 -5.908 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.416 7.493 -6.686 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.281 8.370 -5.929 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.626 9.608 -7.968 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.488 10.478 -7.208 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.825 11.822 -8.387 1.00 0.00 H new ATOM 404 N TRP A 28 -5.057 4.391 -3.378 1.00 0.00 N ATOM 405 CA TRP A 28 -4.743 3.177 -2.579 1.00 0.00 C ATOM 406 C TRP A 28 -5.316 1.907 -3.197 1.00 0.00 C ATOM 407 O TRP A 28 -6.429 1.872 -3.682 1.00 0.00 O ATOM 408 CB TRP A 28 -5.385 3.411 -1.219 1.00 0.00 C ATOM 409 CG TRP A 28 -6.871 3.351 -1.361 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.673 4.405 -1.632 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.742 2.189 -1.251 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.983 3.965 -1.692 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.076 2.605 -1.463 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.503 0.830 -0.988 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.138 1.701 -1.417 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.568 -0.084 -0.941 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.884 0.352 -1.155 1.00 0.00 C ATOM 0 H TRP A 28 -5.838 4.313 -4.029 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.664 3.031 -2.526 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.045 2.658 -0.508 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.084 4.381 -0.824 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.345 5.424 -1.778 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.782 4.570 -1.882 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.493 0.486 -0.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.149 2.042 -1.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.373 -1.127 -0.739 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.700 -0.354 -1.117 1.00 0.00 H new ATOM 428 N TRP A 29 -4.560 0.855 -3.129 1.00 0.00 N ATOM 429 CA TRP A 29 -5.024 -0.456 -3.648 1.00 0.00 C ATOM 430 C TRP A 29 -4.295 -1.556 -2.880 1.00 0.00 C ATOM 431 O TRP A 29 -3.445 -1.280 -2.056 1.00 0.00 O ATOM 432 CB TRP A 29 -4.665 -0.473 -5.133 1.00 0.00 C ATOM 433 CG TRP A 29 -3.198 -0.257 -5.310 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.296 -1.233 -5.554 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.450 0.993 -5.272 1.00 0.00 C ATOM 436 NE1 TRP A 29 -1.042 -0.663 -5.671 1.00 0.00 N ATOM 437 CE2 TRP A 29 -1.086 0.708 -5.505 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.820 2.334 -5.060 1.00 0.00 C ATOM 439 CZ2 TRP A 29 -0.122 1.715 -5.528 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.854 3.350 -5.083 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.508 3.040 -5.316 1.00 0.00 C ATOM 0 H TRP A 29 -3.622 0.847 -2.728 1.00 0.00 H new ATOM 0 HA TRP A 29 -6.095 -0.614 -3.523 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.956 -1.426 -5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.221 0.304 -5.658 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.518 -2.286 -5.643 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.189 -1.190 -5.857 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.855 2.582 -4.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.915 1.472 -5.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.149 4.376 -4.920 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.232 3.827 -5.332 1.00 0.00 H new ATOM 452 N GLU A 30 -4.614 -2.791 -3.115 1.00 0.00 N ATOM 453 CA GLU A 30 -3.924 -3.871 -2.358 1.00 0.00 C ATOM 454 C GLU A 30 -3.018 -4.684 -3.290 1.00 0.00 C ATOM 455 O GLU A 30 -3.471 -5.279 -4.248 1.00 0.00 O ATOM 456 CB GLU A 30 -5.050 -4.743 -1.805 1.00 0.00 C ATOM 457 CG GLU A 30 -5.925 -5.242 -2.958 1.00 0.00 C ATOM 458 CD GLU A 30 -7.338 -4.667 -2.822 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.526 -3.798 -1.987 1.00 0.00 O ATOM 460 OE2 GLU A 30 -8.206 -5.105 -3.559 1.00 0.00 O ATOM 0 H GLU A 30 -5.314 -3.101 -3.789 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.285 -3.478 -1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.634 -5.589 -1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.652 -4.172 -1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.491 -4.943 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.963 -6.331 -2.953 1.00 0.00 H new ATOM 467 N MET A 31 -1.743 -4.716 -3.019 1.00 0.00 N ATOM 468 CA MET A 31 -0.816 -5.495 -3.890 1.00 0.00 C ATOM 469 C MET A 31 -0.856 -6.978 -3.509 1.00 0.00 C ATOM 470 O MET A 31 -0.455 -7.360 -2.427 1.00 0.00 O ATOM 471 CB MET A 31 0.569 -4.908 -3.621 1.00 0.00 C ATOM 472 CG MET A 31 0.820 -3.732 -4.567 1.00 0.00 C ATOM 473 SD MET A 31 1.026 -4.351 -6.256 1.00 0.00 S ATOM 474 CE MET A 31 2.810 -4.075 -6.384 1.00 0.00 C ATOM 0 H MET A 31 -1.302 -4.237 -2.233 1.00 0.00 H new ATOM 0 HA MET A 31 -1.086 -5.430 -4.944 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.640 -4.576 -2.585 1.00 0.00 H new ATOM 0 HB3 MET A 31 1.333 -5.672 -3.764 1.00 0.00 H new ATOM 0 HG2 MET A 31 -0.014 -3.032 -4.524 1.00 0.00 H new ATOM 0 HG3 MET A 31 1.711 -3.186 -4.257 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.158 -4.394 -7.367 1.00 0.00 H new ATOM 0 HE2 MET A 31 3.025 -3.015 -6.249 1.00 0.00 H new ATOM 0 HE3 MET A 31 3.323 -4.650 -5.613 1.00 0.00 H new ATOM 484 N GLN A 32 -1.340 -7.816 -4.385 1.00 0.00 N ATOM 485 CA GLN A 32 -1.404 -9.272 -4.065 1.00 0.00 C ATOM 486 C GLN A 32 -0.032 -9.919 -4.266 1.00 0.00 C ATOM 487 O GLN A 32 0.637 -9.686 -5.253 1.00 0.00 O ATOM 488 CB GLN A 32 -2.423 -9.854 -5.047 1.00 0.00 C ATOM 489 CG GLN A 32 -1.842 -9.833 -6.462 1.00 0.00 C ATOM 490 CD GLN A 32 -1.416 -11.247 -6.859 1.00 0.00 C ATOM 491 OE1 GLN A 32 -0.409 -11.744 -6.395 1.00 0.00 O ATOM 492 NE2 GLN A 32 -2.146 -11.922 -7.705 1.00 0.00 N ATOM 0 H GLN A 32 -1.693 -7.557 -5.306 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.691 -9.453 -3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.676 -10.875 -4.762 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.347 -9.276 -5.014 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.583 -9.454 -7.165 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.987 -9.158 -6.506 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.991 -11.505 -8.095 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.871 -12.866 -7.976 1.00 0.00 H new ATOM 501 N THR A 33 0.391 -10.731 -3.336 1.00 0.00 N ATOM 502 CA THR A 33 1.721 -11.392 -3.473 1.00 0.00 C ATOM 503 C THR A 33 1.552 -12.822 -3.991 1.00 0.00 C ATOM 504 O THR A 33 2.515 -13.513 -4.257 1.00 0.00 O ATOM 505 CB THR A 33 2.306 -11.401 -2.059 1.00 0.00 C ATOM 506 OG1 THR A 33 1.522 -12.248 -1.231 1.00 0.00 O ATOM 507 CG2 THR A 33 2.297 -9.981 -1.492 1.00 0.00 C ATOM 0 H THR A 33 -0.126 -10.965 -2.488 1.00 0.00 H new ATOM 0 HA THR A 33 2.368 -10.873 -4.180 1.00 0.00 H new ATOM 0 HB THR A 33 3.331 -11.770 -2.091 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.896 -12.257 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.714 -9.989 -0.485 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.898 -9.331 -2.128 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.273 -9.609 -1.458 1.00 0.00 H new ATOM 515 N ARG A 34 0.336 -13.271 -4.137 1.00 0.00 N ATOM 516 CA ARG A 34 0.112 -14.658 -4.638 1.00 0.00 C ATOM 517 C ARG A 34 -1.311 -14.799 -5.186 1.00 0.00 C ATOM 518 O ARG A 34 -1.561 -14.585 -6.356 1.00 0.00 O ATOM 519 CB ARG A 34 0.309 -15.556 -3.417 1.00 0.00 C ATOM 520 CG ARG A 34 1.761 -16.037 -3.362 1.00 0.00 C ATOM 521 CD ARG A 34 1.792 -17.529 -3.019 1.00 0.00 C ATOM 522 NE ARG A 34 0.947 -17.662 -1.800 1.00 0.00 N ATOM 523 CZ ARG A 34 0.848 -18.814 -1.196 1.00 0.00 C ATOM 524 NH1 ARG A 34 1.920 -19.516 -0.949 1.00 0.00 N ATOM 525 NH2 ARG A 34 -0.324 -19.268 -0.841 1.00 0.00 N ATOM 0 H ARG A 34 -0.510 -12.740 -3.932 1.00 0.00 H new ATOM 0 HA ARG A 34 0.791 -14.919 -5.450 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.062 -15.009 -2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.366 -16.410 -3.469 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.249 -15.863 -4.321 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.315 -15.469 -2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.400 -18.131 -3.839 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.810 -17.870 -2.832 1.00 0.00 H new ATOM 0 HE ARG A 34 0.445 -16.852 -1.437 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.836 -19.164 -1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.842 -20.417 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.163 -18.722 -1.036 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.400 -20.169 -0.369 1.00 0.00 H new ATOM 539 N ALA A 35 -2.244 -15.159 -4.349 1.00 0.00 N ATOM 540 CA ALA A 35 -3.649 -15.316 -4.821 1.00 0.00 C ATOM 541 C ALA A 35 -4.157 -14.005 -5.426 1.00 0.00 C ATOM 542 O ALA A 35 -3.470 -13.003 -5.429 1.00 0.00 O ATOM 543 CB ALA A 35 -4.448 -15.668 -3.566 1.00 0.00 C ATOM 0 H ALA A 35 -2.095 -15.351 -3.358 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.741 -16.078 -5.595 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.498 -15.801 -3.828 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.062 -16.592 -3.136 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.355 -14.862 -2.838 1.00 0.00 H new ATOM 549 N GLY A 36 -5.357 -14.006 -5.937 1.00 0.00 N ATOM 550 CA GLY A 36 -5.914 -12.762 -6.539 1.00 0.00 C ATOM 551 C GLY A 36 -6.927 -12.139 -5.575 1.00 0.00 C ATOM 552 O GLY A 36 -7.459 -11.075 -5.820 1.00 0.00 O ATOM 0 H GLY A 36 -5.977 -14.816 -5.964 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.111 -12.055 -6.747 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.394 -12.989 -7.491 1.00 0.00 H new ATOM 556 N ASP A 37 -7.200 -12.796 -4.479 1.00 0.00 N ATOM 557 CA ASP A 37 -8.177 -12.244 -3.497 1.00 0.00 C ATOM 558 C ASP A 37 -7.709 -12.533 -2.067 1.00 0.00 C ATOM 559 O ASP A 37 -8.366 -13.226 -1.317 1.00 0.00 O ATOM 560 CB ASP A 37 -9.488 -12.975 -3.790 1.00 0.00 C ATOM 561 CG ASP A 37 -9.369 -14.435 -3.351 1.00 0.00 C ATOM 562 OD1 ASP A 37 -8.773 -15.207 -4.083 1.00 0.00 O ATOM 563 OD2 ASP A 37 -9.876 -14.757 -2.289 1.00 0.00 O ATOM 0 H ASP A 37 -6.787 -13.693 -4.222 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.285 -11.163 -3.584 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.311 -12.492 -3.263 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.716 -12.922 -4.855 1.00 0.00 H new ATOM 568 N GLU A 38 -6.577 -12.008 -1.687 1.00 0.00 N ATOM 569 CA GLU A 38 -6.066 -12.255 -0.307 1.00 0.00 C ATOM 570 C GLU A 38 -5.369 -10.995 0.229 1.00 0.00 C ATOM 571 O GLU A 38 -4.726 -10.284 -0.517 1.00 0.00 O ATOM 572 CB GLU A 38 -5.070 -13.415 -0.464 1.00 0.00 C ATOM 573 CG GLU A 38 -4.002 -13.360 0.636 1.00 0.00 C ATOM 574 CD GLU A 38 -3.792 -14.760 1.216 1.00 0.00 C ATOM 575 OE1 GLU A 38 -4.552 -15.136 2.093 1.00 0.00 O ATOM 576 OE2 GLU A 38 -2.874 -15.431 0.774 1.00 0.00 O ATOM 0 H GLU A 38 -5.983 -11.419 -2.271 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.859 -12.496 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.600 -14.366 -0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.594 -13.364 -1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.065 -12.979 0.229 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.311 -12.672 1.423 1.00 0.00 H new ATOM 583 N PRO A 39 -5.509 -10.762 1.513 1.00 0.00 N ATOM 584 CA PRO A 39 -4.874 -9.583 2.147 1.00 0.00 C ATOM 585 C PRO A 39 -3.350 -9.653 1.993 1.00 0.00 C ATOM 586 O PRO A 39 -2.747 -10.694 2.163 1.00 0.00 O ATOM 587 CB PRO A 39 -5.289 -9.724 3.615 1.00 0.00 C ATOM 588 CG PRO A 39 -6.157 -10.988 3.766 1.00 0.00 C ATOM 589 CD PRO A 39 -6.304 -11.654 2.391 1.00 0.00 C ATOM 0 HA PRO A 39 -5.174 -8.631 1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.407 -9.794 4.252 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -5.845 -8.843 3.936 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -5.698 -11.679 4.473 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -7.137 -10.727 4.166 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.917 -12.673 2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -7.346 -11.709 2.076 1.00 0.00 H new ATOM 597 N SER A 40 -2.725 -8.555 1.667 1.00 0.00 N ATOM 598 CA SER A 40 -1.244 -8.564 1.497 1.00 0.00 C ATOM 599 C SER A 40 -0.651 -7.219 1.928 1.00 0.00 C ATOM 600 O SER A 40 -0.287 -7.026 3.071 1.00 0.00 O ATOM 601 CB SER A 40 -1.025 -8.796 0.003 1.00 0.00 C ATOM 602 OG SER A 40 -2.071 -8.170 -0.727 1.00 0.00 O ATOM 0 H SER A 40 -3.175 -7.653 1.511 1.00 0.00 H new ATOM 0 HA SER A 40 -0.761 -9.329 2.105 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.060 -8.391 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.005 -9.864 -0.212 1.00 0.00 H new ATOM 0 HG SER A 40 -1.707 -7.420 -1.242 1.00 0.00 H new ATOM 608 N THR A 41 -0.552 -6.288 1.020 1.00 0.00 N ATOM 609 CA THR A 41 0.014 -4.954 1.372 1.00 0.00 C ATOM 610 C THR A 41 -0.641 -3.865 0.517 1.00 0.00 C ATOM 611 O THR A 41 -0.710 -3.970 -0.692 1.00 0.00 O ATOM 612 CB THR A 41 1.507 -5.061 1.059 1.00 0.00 C ATOM 613 OG1 THR A 41 2.099 -6.034 1.909 1.00 0.00 O ATOM 614 CG2 THR A 41 2.176 -3.705 1.286 1.00 0.00 C ATOM 0 H THR A 41 -0.839 -6.393 0.047 1.00 0.00 H new ATOM 0 HA THR A 41 -0.163 -4.689 2.415 1.00 0.00 H new ATOM 0 HB THR A 41 1.641 -5.359 0.019 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.056 -6.105 1.708 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.240 -3.782 1.063 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.721 -2.961 0.632 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.044 -3.404 2.325 1.00 0.00 H new ATOM 622 N ILE A 42 -1.128 -2.824 1.135 1.00 0.00 N ATOM 623 CA ILE A 42 -1.788 -1.735 0.357 1.00 0.00 C ATOM 624 C ILE A 42 -0.795 -0.613 0.047 1.00 0.00 C ATOM 625 O ILE A 42 -0.124 -0.107 0.924 1.00 0.00 O ATOM 626 CB ILE A 42 -2.900 -1.218 1.270 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.074 -2.197 1.243 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.374 0.159 0.789 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.004 -3.116 2.462 1.00 0.00 C ATOM 0 H ILE A 42 -1.098 -2.680 2.144 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.168 -2.092 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.517 -1.130 2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.017 -1.650 1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.047 -2.788 0.328 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.166 0.521 1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.539 0.859 0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.755 0.078 -0.229 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.842 -3.813 2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.068 -3.674 2.444 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.053 -2.518 3.372 1.00 0.00 H new ATOM 641 N PHE A 43 -0.717 -0.203 -1.187 1.00 0.00 N ATOM 642 CA PHE A 43 0.209 0.907 -1.539 1.00 0.00 C ATOM 643 C PHE A 43 -0.588 2.207 -1.641 1.00 0.00 C ATOM 644 O PHE A 43 -1.679 2.236 -2.179 1.00 0.00 O ATOM 645 CB PHE A 43 0.817 0.522 -2.887 1.00 0.00 C ATOM 646 CG PHE A 43 1.814 -0.592 -2.679 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.390 -1.826 -2.171 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.164 -0.389 -2.990 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.317 -2.858 -1.974 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.090 -1.421 -2.793 1.00 0.00 C ATOM 651 CZ PHE A 43 3.667 -2.655 -2.285 1.00 0.00 C ATOM 0 H PHE A 43 -1.253 -0.587 -1.965 1.00 0.00 H new ATOM 0 HA PHE A 43 0.989 1.061 -0.794 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.034 0.203 -3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.306 1.385 -3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.349 -1.982 -1.931 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.491 0.563 -3.382 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.990 -3.810 -1.582 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.131 -1.265 -3.033 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.382 -3.450 -2.133 1.00 0.00 H new ATOM 661 N TYR A 44 -0.070 3.275 -1.106 1.00 0.00 N ATOM 662 CA TYR A 44 -0.816 4.565 -1.146 1.00 0.00 C ATOM 663 C TYR A 44 -0.095 5.603 -2.008 1.00 0.00 C ATOM 664 O TYR A 44 0.930 6.120 -1.620 1.00 0.00 O ATOM 665 CB TYR A 44 -0.811 5.051 0.294 1.00 0.00 C ATOM 666 CG TYR A 44 -1.718 4.214 1.156 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.993 3.846 0.711 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.285 3.837 2.428 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.831 3.096 1.550 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.121 3.096 3.266 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.395 2.725 2.827 1.00 0.00 C ATOM 672 OH TYR A 44 -4.222 1.993 3.654 1.00 0.00 O ATOM 0 H TYR A 44 0.838 3.312 -0.642 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.813 4.429 -1.566 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.204 5.015 0.689 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.131 6.092 0.330 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.330 4.138 -0.273 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.299 4.120 2.766 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.814 2.805 1.210 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.784 2.810 4.251 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.765 1.819 4.503 1.00 0.00 H new ATOM 682 N LYS A 45 -0.630 5.940 -3.150 1.00 0.00 N ATOM 683 CA LYS A 45 0.034 6.977 -3.999 1.00 0.00 C ATOM 684 C LYS A 45 -0.491 8.378 -3.667 1.00 0.00 C ATOM 685 O LYS A 45 -1.599 8.733 -4.009 1.00 0.00 O ATOM 686 CB LYS A 45 -0.311 6.619 -5.444 1.00 0.00 C ATOM 687 CG LYS A 45 0.950 6.196 -6.191 1.00 0.00 C ATOM 688 CD LYS A 45 0.680 6.237 -7.695 1.00 0.00 C ATOM 689 CE LYS A 45 1.900 5.710 -8.453 1.00 0.00 C ATOM 690 NZ LYS A 45 1.433 5.542 -9.858 1.00 0.00 N ATOM 0 H LYS A 45 -1.491 5.548 -3.532 1.00 0.00 H new ATOM 0 HA LYS A 45 1.110 6.991 -3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.043 5.812 -5.463 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.768 7.475 -5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.776 6.861 -5.939 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.246 5.191 -5.890 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.196 5.634 -7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.459 7.258 -8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.734 6.409 -8.395 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.247 4.765 -8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.214 5.183 -10.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.643 4.866 -9.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.115 6.460 -10.230 1.00 0.00 H new ATOM 704 N CYS A 46 0.302 9.183 -3.016 1.00 0.00 N ATOM 705 CA CYS A 46 -0.149 10.563 -2.679 1.00 0.00 C ATOM 706 C CYS A 46 -0.718 11.240 -3.933 1.00 0.00 C ATOM 707 O CYS A 46 -0.296 10.975 -5.040 1.00 0.00 O ATOM 708 CB CYS A 46 1.130 11.256 -2.172 1.00 0.00 C ATOM 709 SG CYS A 46 1.206 12.995 -2.692 1.00 0.00 S ATOM 0 H CYS A 46 1.243 8.945 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.944 10.599 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.167 11.200 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.005 10.725 -2.548 1.00 0.00 H new ATOM 715 N THR A 47 -1.678 12.107 -3.763 1.00 0.00 N ATOM 716 CA THR A 47 -2.280 12.799 -4.939 1.00 0.00 C ATOM 717 C THR A 47 -1.657 14.186 -5.117 1.00 0.00 C ATOM 718 O THR A 47 -2.349 15.170 -5.288 1.00 0.00 O ATOM 719 CB THR A 47 -3.769 12.919 -4.610 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.953 13.911 -3.609 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.290 11.574 -4.103 1.00 0.00 C ATOM 0 H THR A 47 -2.073 12.367 -2.859 1.00 0.00 H new ATOM 0 HA THR A 47 -2.110 12.254 -5.868 1.00 0.00 H new ATOM 0 HB THR A 47 -4.319 13.203 -5.507 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.745 14.794 -3.981 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.351 11.660 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.149 10.815 -4.873 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.742 11.287 -3.206 1.00 0.00 H new ATOM 729 N LYS A 48 -0.356 14.273 -5.082 1.00 0.00 N ATOM 730 CA LYS A 48 0.305 15.599 -5.251 1.00 0.00 C ATOM 731 C LYS A 48 1.637 15.435 -5.986 1.00 0.00 C ATOM 732 O LYS A 48 1.780 15.832 -7.125 1.00 0.00 O ATOM 733 CB LYS A 48 0.537 16.113 -3.831 1.00 0.00 C ATOM 734 CG LYS A 48 1.022 17.563 -3.887 1.00 0.00 C ATOM 735 CD LYS A 48 -0.182 18.501 -4.000 1.00 0.00 C ATOM 736 CE LYS A 48 0.040 19.730 -3.115 1.00 0.00 C ATOM 737 NZ LYS A 48 -0.304 19.280 -1.737 1.00 0.00 N ATOM 0 H LYS A 48 0.277 13.486 -4.944 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.300 16.289 -5.839 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.386 16.049 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.274 15.491 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.598 17.800 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.686 17.703 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.321 18.807 -5.037 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.091 17.981 -3.696 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.072 20.076 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.592 20.561 -3.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.896 19.999 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.826 18.382 -1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.569 19.144 -1.188 1.00 0.00 H new ATOM 751 N CYS A 49 2.612 14.852 -5.346 1.00 0.00 N ATOM 752 CA CYS A 49 3.930 14.666 -6.014 1.00 0.00 C ATOM 753 C CYS A 49 3.970 13.320 -6.741 1.00 0.00 C ATOM 754 O CYS A 49 4.808 13.085 -7.589 1.00 0.00 O ATOM 755 CB CYS A 49 4.958 14.703 -4.883 1.00 0.00 C ATOM 756 SG CYS A 49 4.805 13.204 -3.882 1.00 0.00 S ATOM 0 H CYS A 49 2.553 14.497 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 49 4.126 15.433 -6.763 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.965 14.778 -5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.801 15.585 -4.263 1.00 0.00 H new ATOM 762 N GLY A 50 3.064 12.436 -6.421 1.00 0.00 N ATOM 763 CA GLY A 50 3.046 11.111 -7.099 1.00 0.00 C ATOM 764 C GLY A 50 4.009 10.151 -6.398 1.00 0.00 C ATOM 765 O GLY A 50 4.905 9.603 -7.008 1.00 0.00 O ATOM 0 H GLY A 50 2.337 12.575 -5.720 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.036 10.700 -7.086 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.330 11.225 -8.145 1.00 0.00 H new ATOM 769 N HIS A 51 3.823 9.927 -5.125 1.00 0.00 N ATOM 770 CA HIS A 51 4.720 8.987 -4.400 1.00 0.00 C ATOM 771 C HIS A 51 3.868 7.904 -3.754 1.00 0.00 C ATOM 772 O HIS A 51 2.766 8.161 -3.314 1.00 0.00 O ATOM 773 CB HIS A 51 5.421 9.834 -3.337 1.00 0.00 C ATOM 774 CG HIS A 51 6.076 8.931 -2.329 1.00 0.00 C ATOM 775 ND1 HIS A 51 6.902 7.883 -2.702 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.035 8.904 -0.955 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.324 7.277 -1.577 1.00 0.00 C ATOM 778 NE2 HIS A 51 6.824 7.860 -0.484 1.00 0.00 N ATOM 0 H HIS A 51 3.090 10.354 -4.558 1.00 0.00 H new ATOM 0 HA HIS A 51 5.445 8.499 -5.051 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.167 10.478 -3.803 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.701 10.486 -2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.475 9.589 -0.336 1.00 0.00 H new ATOM 0 HE1 HIS A 51 7.986 6.424 -1.560 1.00 0.00 H new ATOM 0 HE2 HIS A 51 6.986 7.596 0.488 1.00 0.00 H new ATOM 786 N THR A 52 4.340 6.695 -3.699 1.00 0.00 N ATOM 787 CA THR A 52 3.501 5.640 -3.082 1.00 0.00 C ATOM 788 C THR A 52 4.319 4.741 -2.156 1.00 0.00 C ATOM 789 O THR A 52 5.417 4.328 -2.471 1.00 0.00 O ATOM 790 CB THR A 52 2.900 4.862 -4.260 1.00 0.00 C ATOM 791 OG1 THR A 52 1.567 4.504 -3.935 1.00 0.00 O ATOM 792 CG2 THR A 52 3.707 3.595 -4.559 1.00 0.00 C ATOM 0 H THR A 52 5.251 6.396 -4.047 1.00 0.00 H new ATOM 0 HA THR A 52 2.722 6.061 -2.447 1.00 0.00 H new ATOM 0 HB THR A 52 2.924 5.495 -5.147 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.317 3.693 -4.425 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.256 3.066 -5.398 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.732 3.867 -4.810 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.708 2.949 -3.681 1.00 0.00 H new ATOM 800 N TRP A 53 3.768 4.421 -1.020 1.00 0.00 N ATOM 801 CA TRP A 53 4.479 3.531 -0.066 1.00 0.00 C ATOM 802 C TRP A 53 3.625 2.282 0.172 1.00 0.00 C ATOM 803 O TRP A 53 2.899 1.856 -0.705 1.00 0.00 O ATOM 804 CB TRP A 53 4.662 4.359 1.214 1.00 0.00 C ATOM 805 CG TRP A 53 3.391 5.064 1.569 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.569 4.708 2.580 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.792 6.243 0.951 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.501 5.586 2.621 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.593 6.549 1.635 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.165 7.067 -0.129 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.792 7.628 1.263 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.357 8.155 -0.504 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.175 8.433 0.192 1.00 0.00 C ATOM 0 H TRP A 53 2.850 4.740 -0.711 1.00 0.00 H new ATOM 0 HA TRP A 53 5.447 3.190 -0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.965 3.709 2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.461 5.087 1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.721 3.873 3.248 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.739 5.529 3.297 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.076 6.862 -0.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.120 7.839 1.802 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.650 8.780 -1.334 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.560 9.271 -0.101 1.00 0.00 H new ATOM 824 N ARG A 54 3.697 1.677 1.324 1.00 0.00 N ATOM 825 CA ARG A 54 2.875 0.453 1.547 1.00 0.00 C ATOM 826 C ARG A 54 2.242 0.456 2.938 1.00 0.00 C ATOM 827 O ARG A 54 2.751 1.051 3.868 1.00 0.00 O ATOM 828 CB ARG A 54 3.860 -0.708 1.411 1.00 0.00 C ATOM 829 CG ARG A 54 4.963 -0.566 2.462 1.00 0.00 C ATOM 830 CD ARG A 54 5.694 -1.903 2.620 1.00 0.00 C ATOM 831 NE ARG A 54 6.959 -1.746 1.848 1.00 0.00 N ATOM 832 CZ ARG A 54 6.918 -1.361 0.601 1.00 0.00 C ATOM 833 NH1 ARG A 54 6.417 -2.151 -0.309 1.00 0.00 N ATOM 834 NH2 ARG A 54 7.374 -0.186 0.265 1.00 0.00 N ATOM 0 H ARG A 54 4.278 1.969 2.109 1.00 0.00 H new ATOM 0 HA ARG A 54 2.050 0.386 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.340 -1.657 1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.294 -0.716 0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.666 0.212 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.534 -0.259 3.416 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.896 -2.120 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.096 -2.728 2.233 1.00 0.00 H new ATOM 0 HE ARG A 54 7.856 -1.939 2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.058 -3.069 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.385 -1.851 -1.283 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.763 0.433 0.977 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.342 0.114 -0.709 1.00 0.00 H new ATOM 848 N SER A 55 1.135 -0.219 3.082 1.00 0.00 N ATOM 849 CA SER A 55 0.455 -0.281 4.405 1.00 0.00 C ATOM 850 C SER A 55 0.727 -1.638 5.057 1.00 0.00 C ATOM 851 O SER A 55 1.344 -2.504 4.467 1.00 0.00 O ATOM 852 CB SER A 55 -1.031 -0.116 4.091 1.00 0.00 C ATOM 853 OG SER A 55 -1.176 0.762 2.986 1.00 0.00 O ATOM 0 H SER A 55 0.670 -0.734 2.334 1.00 0.00 H new ATOM 0 HA SER A 55 0.806 0.484 5.098 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.477 -1.084 3.863 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.557 0.281 4.959 1.00 0.00 H new ATOM 0 HG SER A 55 -1.777 1.497 3.229 1.00 0.00 H new ATOM 859 N TYR A 56 0.277 -1.835 6.264 1.00 0.00 N ATOM 860 CA TYR A 56 0.521 -3.143 6.939 1.00 0.00 C ATOM 861 C TYR A 56 -0.412 -3.306 8.141 1.00 0.00 C ATOM 862 O TYR A 56 -0.001 -3.180 9.277 1.00 0.00 O ATOM 863 CB TYR A 56 1.977 -3.078 7.398 1.00 0.00 C ATOM 864 CG TYR A 56 2.219 -1.769 8.111 1.00 0.00 C ATOM 865 CD1 TYR A 56 2.482 -0.609 7.372 1.00 0.00 C ATOM 866 CD2 TYR A 56 2.175 -1.713 9.509 1.00 0.00 C ATOM 867 CE1 TYR A 56 2.703 0.606 8.031 1.00 0.00 C ATOM 868 CE2 TYR A 56 2.395 -0.498 10.169 1.00 0.00 C ATOM 869 CZ TYR A 56 2.660 0.661 9.430 1.00 0.00 C ATOM 870 OH TYR A 56 2.877 1.858 10.080 1.00 0.00 O ATOM 0 H TYR A 56 -0.247 -1.152 6.811 1.00 0.00 H new ATOM 0 HA TYR A 56 0.334 -3.990 6.279 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.198 -3.913 8.062 1.00 0.00 H new ATOM 0 HB3 TYR A 56 2.645 -3.167 6.541 1.00 0.00 H new ATOM 0 HD1 TYR A 56 2.514 -0.652 6.293 1.00 0.00 H new ATOM 0 HD2 TYR A 56 1.971 -2.608 10.079 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.907 1.501 7.461 1.00 0.00 H new ATOM 0 HE2 TYR A 56 2.360 -0.455 11.248 1.00 0.00 H new ATOM 0 HH TYR A 56 2.811 1.721 11.048 1.00 0.00 H new ATOM 880 N GLU A 57 -1.663 -3.588 7.902 1.00 0.00 N ATOM 881 CA GLU A 57 -2.616 -3.761 9.035 1.00 0.00 C ATOM 882 C GLU A 57 -2.554 -5.197 9.564 1.00 0.00 C ATOM 883 O GLU A 57 -1.455 -5.696 9.737 1.00 0.00 O ATOM 884 CB GLU A 57 -3.994 -3.467 8.442 1.00 0.00 C ATOM 885 CG GLU A 57 -4.309 -1.978 8.595 1.00 0.00 C ATOM 886 CD GLU A 57 -5.619 -1.655 7.877 1.00 0.00 C ATOM 887 OE1 GLU A 57 -5.886 -2.279 6.862 1.00 0.00 O ATOM 888 OE2 GLU A 57 -6.336 -0.791 8.354 1.00 0.00 O ATOM 889 OXT GLU A 57 -3.607 -5.772 9.785 1.00 0.00 O ATOM 0 H GLU A 57 -2.066 -3.706 6.973 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.385 -3.104 9.873 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.016 -3.748 7.389 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.754 -4.064 8.947 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.388 -1.719 9.651 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.498 -1.380 8.180 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.354 13.603 -2.145 1.00 0.00 ZN