USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 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 29 CYS SG : rot 92:sc= 0.795 USER MOD Set 1.2: A 31 HIS : no HD1:sc= -4.89! C(o=-11!,f=-16!) USER MOD Set 1.3: A 48 CYS SG : rot 133:sc= -1.82 USER MOD Set 1.4: A 51 CYS SG : rot -81:sc= -5.06! USER MOD Set 2.1: A 13 CYS SG : rot 12:sc= -1.97 USER MOD Set 2.2: A 16 CYS SG : rot -51:sc= 0.363 USER MOD Set 2.3: A 34 HIS : +bothHN:sc= -0.268 K(o=-3.2,f=-10!) USER MOD Set 2.4: A 37 CYS SG : rot -169:sc= -1.29 USER MOD Set 3.1: A 9 MET CE :methyl -167:sc= -1.87 (180deg=-2.91!) USER MOD Set 3.2: A 20 MET CE :methyl -126:sc= -4.31 (180deg=-12.4!) USER MOD Single : A 1 ALA N :NH3+ 139:sc= 0.0216 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 179:sc= -0.573 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -2.23! C(o=-2.2!,f=-3.9!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.52 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0153 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -2.54 K(o=-2.5,f=-4) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0.08) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= -0.0119 (180deg=-0.0119) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.182 -3.652 0.129 1.00 0.00 N ATOM 2 CA ALA A 1 -5.838 -2.890 -0.927 1.00 0.00 C ATOM 3 C ALA A 1 -7.106 -3.590 -1.403 1.00 0.00 C ATOM 4 O ALA A 1 -7.175 -4.819 -1.439 1.00 0.00 O ATOM 5 CB ALA A 1 -4.882 -2.675 -2.092 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.153 -3.638 -0.021 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.403 -3.227 1.052 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.522 -4.635 0.110 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.122 -1.920 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.384 -2.105 -2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.006 -2.125 -1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.571 -3.641 -2.490 1.00 0.00 H new ATOM 11 N THR A 2 -8.111 -2.800 -1.769 1.00 0.00 N ATOM 12 CA THR A 2 -9.378 -3.343 -2.241 1.00 0.00 C ATOM 13 C THR A 2 -9.392 -3.466 -3.760 1.00 0.00 C ATOM 14 O THR A 2 -8.560 -2.889 -4.462 1.00 0.00 O ATOM 15 CB THR A 2 -10.565 -2.467 -1.797 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.096 -1.178 -1.386 1.00 0.00 O ATOM 17 CG2 THR A 2 -11.325 -3.124 -0.654 1.00 0.00 C ATOM 0 H THR A 2 -8.071 -1.781 -1.747 1.00 0.00 H new ATOM 0 HA THR A 2 -9.482 -4.334 -1.798 1.00 0.00 H new ATOM 0 HB THR A 2 -11.241 -2.354 -2.644 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.858 -0.621 -1.122 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.158 -2.487 -0.358 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.706 -4.092 -0.979 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.656 -3.264 0.195 1.00 0.00 H new ATOM 25 N PRO A 3 -10.358 -4.234 -4.284 1.00 0.00 N ATOM 26 CA PRO A 3 -10.505 -4.449 -5.727 1.00 0.00 C ATOM 27 C PRO A 3 -10.972 -3.194 -6.455 1.00 0.00 C ATOM 28 O PRO A 3 -10.459 -2.858 -7.522 1.00 0.00 O ATOM 29 CB PRO A 3 -11.568 -5.546 -5.816 1.00 0.00 C ATOM 30 CG PRO A 3 -12.356 -5.414 -4.558 1.00 0.00 C ATOM 31 CD PRO A 3 -11.383 -4.952 -3.508 1.00 0.00 C ATOM 0 HA PRO A 3 -9.559 -4.715 -6.198 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.200 -5.414 -6.694 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.112 -6.533 -5.896 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.169 -4.698 -4.680 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.809 -6.365 -4.279 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.861 -4.302 -2.776 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.956 -5.791 -2.959 1.00 0.00 H new ATOM 39 N GLU A 4 -11.948 -2.505 -5.872 1.00 0.00 N ATOM 40 CA GLU A 4 -12.484 -1.287 -6.468 1.00 0.00 C ATOM 41 C GLU A 4 -11.392 -0.235 -6.631 1.00 0.00 C ATOM 42 O GLU A 4 -11.292 0.415 -7.671 1.00 0.00 O ATOM 43 CB GLU A 4 -13.620 -0.729 -5.607 1.00 0.00 C ATOM 44 CG GLU A 4 -14.798 -0.212 -6.415 1.00 0.00 C ATOM 45 CD GLU A 4 -15.664 0.754 -5.631 1.00 0.00 C ATOM 46 OE1 GLU A 4 -15.203 1.244 -4.579 1.00 0.00 O ATOM 47 OE2 GLU A 4 -16.804 1.020 -6.068 1.00 0.00 O ATOM 0 H GLU A 4 -12.383 -2.769 -4.988 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.874 -1.537 -7.455 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.969 -1.509 -4.930 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.232 0.080 -4.988 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.428 0.284 -7.313 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.406 -1.055 -6.744 1.00 0.00 H new ATOM 54 N GLU A 5 -10.574 -0.073 -5.596 1.00 0.00 N ATOM 55 CA GLU A 5 -9.488 0.900 -5.624 1.00 0.00 C ATOM 56 C GLU A 5 -8.339 0.409 -6.499 1.00 0.00 C ATOM 57 O GLU A 5 -7.672 1.198 -7.169 1.00 0.00 O ATOM 58 CB GLU A 5 -8.984 1.177 -4.206 1.00 0.00 C ATOM 59 CG GLU A 5 -10.088 1.545 -3.228 1.00 0.00 C ATOM 60 CD GLU A 5 -10.041 3.004 -2.819 1.00 0.00 C ATOM 61 OE1 GLU A 5 -8.922 3.539 -2.658 1.00 0.00 O ATOM 62 OE2 GLU A 5 -11.119 3.611 -2.659 1.00 0.00 O ATOM 0 H GLU A 5 -10.643 -0.603 -4.727 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.875 1.825 -6.050 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.462 0.294 -3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.256 1.987 -4.240 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.056 1.329 -3.680 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.005 0.919 -2.339 1.00 0.00 H new ATOM 69 N LEU A 6 -8.111 -0.901 -6.485 1.00 0.00 N ATOM 70 CA LEU A 6 -7.042 -1.499 -7.277 1.00 0.00 C ATOM 71 C LEU A 6 -7.326 -1.362 -8.769 1.00 0.00 C ATOM 72 O LEU A 6 -6.445 -0.993 -9.545 1.00 0.00 O ATOM 73 CB LEU A 6 -6.875 -2.975 -6.912 1.00 0.00 C ATOM 74 CG LEU A 6 -5.878 -3.282 -5.794 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.116 -4.676 -5.234 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.450 -3.146 -6.302 1.00 0.00 C ATOM 0 H LEU A 6 -8.652 -1.568 -5.934 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.117 -0.968 -7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.849 -3.369 -6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.566 -3.517 -7.806 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.028 -2.560 -4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.397 -4.877 -4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.127 -4.739 -4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.994 -5.413 -6.028 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.754 -3.368 -5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.288 -3.845 -7.123 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.285 -2.128 -6.654 1.00 0.00 H new ATOM 88 N GLN A 7 -8.560 -1.658 -9.161 1.00 0.00 N ATOM 89 CA GLN A 7 -8.959 -1.565 -10.560 1.00 0.00 C ATOM 90 C GLN A 7 -8.985 -0.113 -11.024 1.00 0.00 C ATOM 91 O GLN A 7 -9.227 0.170 -12.197 1.00 0.00 O ATOM 92 CB GLN A 7 -10.336 -2.202 -10.763 1.00 0.00 C ATOM 93 CG GLN A 7 -10.402 -3.139 -11.957 1.00 0.00 C ATOM 94 CD GLN A 7 -11.583 -2.847 -12.863 1.00 0.00 C ATOM 95 OE1 GLN A 7 -11.412 -2.516 -14.037 1.00 0.00 O ATOM 96 NE2 GLN A 7 -12.789 -2.969 -12.322 1.00 0.00 N ATOM 0 H GLN A 7 -9.301 -1.964 -8.530 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.224 -2.105 -11.157 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.608 -2.754 -9.863 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -11.077 -1.413 -10.889 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.479 -3.056 -12.531 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.466 -4.168 -11.603 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -12.884 -3.246 -11.345 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.621 -2.786 -12.883 1.00 0.00 H new ATOM 105 N ALA A 8 -8.735 0.805 -10.095 1.00 0.00 N ATOM 106 CA ALA A 8 -8.728 2.228 -10.409 1.00 0.00 C ATOM 107 C ALA A 8 -7.309 2.726 -10.667 1.00 0.00 C ATOM 108 O ALA A 8 -7.067 3.931 -10.733 1.00 0.00 O ATOM 109 CB ALA A 8 -9.371 3.021 -9.282 1.00 0.00 C ATOM 0 H ALA A 8 -8.535 0.588 -9.119 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.309 2.377 -11.319 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.359 4.082 -9.531 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.401 2.692 -9.147 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.815 2.858 -8.359 1.00 0.00 H new ATOM 115 N MET A 9 -6.376 1.791 -10.812 1.00 0.00 N ATOM 116 CA MET A 9 -4.981 2.137 -11.063 1.00 0.00 C ATOM 117 C MET A 9 -4.274 1.021 -11.826 1.00 0.00 C ATOM 118 O MET A 9 -3.056 0.869 -11.734 1.00 0.00 O ATOM 119 CB MET A 9 -4.256 2.407 -9.744 1.00 0.00 C ATOM 120 CG MET A 9 -4.223 1.208 -8.811 1.00 0.00 C ATOM 121 SD MET A 9 -2.603 0.958 -8.058 1.00 0.00 S ATOM 122 CE MET A 9 -1.675 0.324 -9.452 1.00 0.00 C ATOM 0 H MET A 9 -6.560 0.789 -10.760 1.00 0.00 H new ATOM 0 HA MET A 9 -4.960 3.040 -11.673 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.234 2.718 -9.958 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.743 3.239 -9.235 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.967 1.343 -8.026 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.503 0.313 -9.366 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.731 -0.093 -9.101 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.253 -0.454 -9.950 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.475 1.133 -10.154 1.00 0.00 H new ATOM 132 N ASP A 10 -5.046 0.244 -12.578 1.00 0.00 N ATOM 133 CA ASP A 10 -4.492 -0.857 -13.359 1.00 0.00 C ATOM 134 C ASP A 10 -4.216 -2.067 -12.471 1.00 0.00 C ATOM 135 O ASP A 10 -3.907 -3.151 -12.963 1.00 0.00 O ATOM 136 CB ASP A 10 -3.205 -0.418 -14.059 1.00 0.00 C ATOM 137 CG ASP A 10 -2.917 -1.232 -15.305 1.00 0.00 C ATOM 138 OD1 ASP A 10 -1.727 -1.389 -15.649 1.00 0.00 O ATOM 139 OD2 ASP A 10 -3.882 -1.713 -15.934 1.00 0.00 O ATOM 0 H ASP A 10 -6.056 0.356 -12.664 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.226 -1.141 -14.113 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.282 0.636 -14.327 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.368 -0.511 -13.366 1.00 0.00 H new ATOM 144 N ASN A 11 -4.330 -1.871 -11.161 1.00 0.00 N ATOM 145 CA ASN A 11 -4.090 -2.945 -10.205 1.00 0.00 C ATOM 146 C ASN A 11 -2.904 -3.804 -10.636 1.00 0.00 C ATOM 147 O ASN A 11 -2.884 -5.013 -10.408 1.00 0.00 O ATOM 148 CB ASN A 11 -5.339 -3.818 -10.063 1.00 0.00 C ATOM 149 CG ASN A 11 -5.456 -4.848 -11.170 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.872 -4.533 -12.285 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.085 -6.087 -10.866 1.00 0.00 N ATOM 0 H ASN A 11 -4.587 -0.979 -10.738 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.858 -2.493 -9.241 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.315 -4.326 -9.099 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.225 -3.183 -10.067 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.139 -6.823 -11.570 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.746 -6.302 -9.928 1.00 0.00 H new ATOM 158 N VAL A 12 -1.917 -3.169 -11.260 1.00 0.00 N ATOM 159 CA VAL A 12 -0.726 -3.872 -11.721 1.00 0.00 C ATOM 160 C VAL A 12 0.527 -3.338 -11.037 1.00 0.00 C ATOM 161 O VAL A 12 0.782 -2.134 -11.037 1.00 0.00 O ATOM 162 CB VAL A 12 -0.558 -3.749 -13.247 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.893 -3.977 -13.644 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.476 -4.728 -13.964 1.00 0.00 C ATOM 0 H VAL A 12 -1.919 -2.168 -11.458 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.857 -4.922 -11.461 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.837 -2.739 -13.546 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.993 -3.886 -14.726 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.524 -3.233 -13.158 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.203 -4.975 -13.333 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.345 -4.628 -15.041 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.230 -5.746 -13.662 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.512 -4.513 -13.703 1.00 0.00 H new ATOM 174 N CYS A 13 1.309 -4.241 -10.455 1.00 0.00 N ATOM 175 CA CYS A 13 2.537 -3.863 -9.768 1.00 0.00 C ATOM 176 C CYS A 13 3.591 -3.384 -10.761 1.00 0.00 C ATOM 177 O CYS A 13 4.044 -4.145 -11.616 1.00 0.00 O ATOM 178 CB CYS A 13 3.080 -5.044 -8.962 1.00 0.00 C ATOM 179 SG CYS A 13 4.669 -4.712 -8.135 1.00 0.00 S ATOM 0 H CYS A 13 1.113 -5.242 -10.446 1.00 0.00 H new ATOM 0 HA CYS A 13 2.305 -3.043 -9.088 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.343 -5.326 -8.210 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.200 -5.899 -9.627 1.00 0.00 H new ATOM 0 HG CYS A 13 4.925 -3.438 -8.182 1.00 0.00 H new ATOM 184 N ILE A 14 3.975 -2.117 -10.643 1.00 0.00 N ATOM 185 CA ILE A 14 4.976 -1.536 -11.530 1.00 0.00 C ATOM 186 C ILE A 14 6.343 -2.173 -11.306 1.00 0.00 C ATOM 187 O ILE A 14 7.032 -2.539 -12.259 1.00 0.00 O ATOM 188 CB ILE A 14 5.091 -0.014 -11.329 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.656 0.647 -12.587 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.965 0.296 -10.123 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.961 0.040 -13.054 1.00 0.00 C ATOM 0 H ILE A 14 3.608 -1.473 -9.942 1.00 0.00 H new ATOM 0 HA ILE A 14 4.648 -1.735 -12.550 1.00 0.00 H new ATOM 0 HB ILE A 14 4.095 0.390 -11.145 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.922 0.571 -13.389 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.807 1.709 -12.393 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.037 1.376 -9.994 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.524 -0.148 -9.230 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.961 -0.118 -10.280 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.303 0.558 -13.950 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.710 0.140 -12.269 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.811 -1.016 -13.280 1.00 0.00 H new ATOM 203 N ILE A 15 6.729 -2.302 -10.041 1.00 0.00 N ATOM 204 CA ILE A 15 8.013 -2.897 -9.692 1.00 0.00 C ATOM 205 C ILE A 15 8.395 -3.998 -10.675 1.00 0.00 C ATOM 206 O ILE A 15 9.516 -4.031 -11.184 1.00 0.00 O ATOM 207 CB ILE A 15 7.994 -3.482 -8.267 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.685 -2.384 -7.246 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.325 -4.148 -7.950 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.939 -2.884 -6.029 1.00 0.00 C ATOM 0 H ILE A 15 6.171 -2.003 -9.241 1.00 0.00 H new ATOM 0 HA ILE A 15 8.753 -2.098 -9.739 1.00 0.00 H new ATOM 0 HB ILE A 15 7.210 -4.237 -8.210 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.620 -1.924 -6.926 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.095 -1.605 -7.729 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.296 -4.556 -6.940 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.508 -4.953 -8.662 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.126 -3.412 -8.021 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.754 -2.053 -5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.988 -3.318 -6.338 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.536 -3.642 -5.522 1.00 0.00 H new ATOM 222 N CYS A 16 7.454 -4.900 -10.941 1.00 0.00 N ATOM 223 CA CYS A 16 7.690 -6.003 -11.865 1.00 0.00 C ATOM 224 C CYS A 16 6.756 -5.912 -13.068 1.00 0.00 C ATOM 225 O CYS A 16 6.840 -6.720 -13.993 1.00 0.00 O ATOM 226 CB CYS A 16 7.496 -7.342 -11.152 1.00 0.00 C ATOM 227 SG CYS A 16 5.845 -7.558 -10.412 1.00 0.00 S ATOM 0 H CYS A 16 6.521 -4.888 -10.529 1.00 0.00 H new ATOM 0 HA CYS A 16 8.718 -5.935 -12.220 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.672 -8.149 -11.863 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.249 -7.437 -10.369 1.00 0.00 H new ATOM 0 HG CYS A 16 5.558 -6.521 -9.682 1.00 0.00 H new ATOM 232 N ARG A 17 5.867 -4.926 -13.047 1.00 0.00 N ATOM 233 CA ARG A 17 4.916 -4.730 -14.135 1.00 0.00 C ATOM 234 C ARG A 17 4.213 -6.039 -14.483 1.00 0.00 C ATOM 235 O ARG A 17 4.339 -6.544 -15.599 1.00 0.00 O ATOM 236 CB ARG A 17 5.628 -4.178 -15.371 1.00 0.00 C ATOM 237 CG ARG A 17 5.905 -2.684 -15.296 1.00 0.00 C ATOM 238 CD ARG A 17 5.769 -2.025 -16.659 1.00 0.00 C ATOM 239 NE ARG A 17 6.831 -2.433 -17.574 1.00 0.00 N ATOM 240 CZ ARG A 17 7.004 -1.905 -18.781 1.00 0.00 C ATOM 241 NH1 ARG A 17 6.191 -0.952 -19.215 1.00 0.00 N ATOM 242 NH2 ARG A 17 7.994 -2.330 -19.556 1.00 0.00 N ATOM 0 H ARG A 17 5.785 -4.249 -12.288 1.00 0.00 H new ATOM 0 HA ARG A 17 4.167 -4.010 -13.804 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.571 -4.708 -15.504 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.020 -4.383 -16.252 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.212 -2.219 -14.595 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.910 -2.518 -14.909 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.801 -2.281 -17.090 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.789 -0.942 -16.541 1.00 0.00 H new ATOM 0 HE ARG A 17 7.475 -3.163 -17.270 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.430 -0.622 -18.622 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.327 -0.549 -20.142 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.622 -3.062 -19.225 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.126 -1.924 -20.482 1.00 0.00 H new ATOM 256 N GLU A 18 3.473 -6.582 -13.522 1.00 0.00 N ATOM 257 CA GLU A 18 2.752 -7.832 -13.727 1.00 0.00 C ATOM 258 C GLU A 18 1.256 -7.644 -13.484 1.00 0.00 C ATOM 259 O GLU A 18 0.517 -7.243 -14.382 1.00 0.00 O ATOM 260 CB GLU A 18 3.297 -8.921 -12.800 1.00 0.00 C ATOM 261 CG GLU A 18 4.667 -9.437 -13.206 1.00 0.00 C ATOM 262 CD GLU A 18 4.600 -10.426 -14.353 1.00 0.00 C ATOM 263 OE1 GLU A 18 3.522 -10.544 -14.972 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.625 -11.084 -14.631 1.00 0.00 O ATOM 0 H GLU A 18 3.357 -6.176 -12.594 1.00 0.00 H new ATOM 0 HA GLU A 18 2.899 -8.140 -14.762 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.352 -8.528 -11.785 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.595 -9.755 -12.781 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.298 -8.596 -13.493 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.141 -9.913 -12.348 1.00 0.00 H new ATOM 271 N GLU A 19 0.820 -7.937 -12.264 1.00 0.00 N ATOM 272 CA GLU A 19 -0.587 -7.801 -11.904 1.00 0.00 C ATOM 273 C GLU A 19 -0.788 -8.012 -10.405 1.00 0.00 C ATOM 274 O GLU A 19 -0.065 -8.783 -9.774 1.00 0.00 O ATOM 275 CB GLU A 19 -1.436 -8.804 -12.689 1.00 0.00 C ATOM 276 CG GLU A 19 -2.638 -8.177 -13.376 1.00 0.00 C ATOM 277 CD GLU A 19 -2.479 -8.108 -14.881 1.00 0.00 C ATOM 278 OE1 GLU A 19 -2.172 -7.011 -15.397 1.00 0.00 O ATOM 279 OE2 GLU A 19 -2.660 -9.149 -15.546 1.00 0.00 O ATOM 0 H GLU A 19 1.419 -8.270 -11.509 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.904 -6.789 -12.157 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.811 -9.288 -13.439 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.782 -9.584 -12.011 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.531 -8.753 -13.135 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.792 -7.172 -12.984 1.00 0.00 H new ATOM 286 N MET A 20 -1.773 -7.321 -9.843 1.00 0.00 N ATOM 287 CA MET A 20 -2.069 -7.431 -8.419 1.00 0.00 C ATOM 288 C MET A 20 -3.527 -7.823 -8.197 1.00 0.00 C ATOM 289 O MET A 20 -4.415 -6.970 -8.187 1.00 0.00 O ATOM 290 CB MET A 20 -1.769 -6.110 -7.710 1.00 0.00 C ATOM 291 CG MET A 20 -0.324 -5.978 -7.257 1.00 0.00 C ATOM 292 SD MET A 20 0.059 -4.331 -6.629 1.00 0.00 S ATOM 293 CE MET A 20 -0.367 -3.322 -8.047 1.00 0.00 C ATOM 0 H MET A 20 -2.380 -6.678 -10.351 1.00 0.00 H new ATOM 0 HA MET A 20 -1.433 -8.211 -8.000 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.008 -5.285 -8.381 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.423 -6.016 -6.843 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.122 -6.715 -6.480 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.337 -6.207 -8.093 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.482 -2.693 -8.314 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.621 -3.966 -8.889 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.222 -2.692 -7.802 1.00 0.00 H new ATOM 303 N VAL A 21 -3.766 -9.118 -8.018 1.00 0.00 N ATOM 304 CA VAL A 21 -5.116 -9.622 -7.794 1.00 0.00 C ATOM 305 C VAL A 21 -5.409 -9.767 -6.306 1.00 0.00 C ATOM 306 O VAL A 21 -6.564 -9.721 -5.880 1.00 0.00 O ATOM 307 CB VAL A 21 -5.329 -10.983 -8.483 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.548 -10.796 -9.977 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.146 -11.903 -8.220 1.00 0.00 C ATOM 0 H VAL A 21 -3.043 -9.837 -8.024 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.801 -8.893 -8.227 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.222 -11.448 -8.065 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.697 -11.768 -10.447 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.429 -10.175 -10.141 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.676 -10.311 -10.415 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.313 -12.860 -8.714 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.236 -11.447 -8.611 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.040 -12.062 -7.147 1.00 0.00 H new ATOM 319 N THR A 22 -4.355 -9.943 -5.515 1.00 0.00 N ATOM 320 CA THR A 22 -4.498 -10.095 -4.073 1.00 0.00 C ATOM 321 C THR A 22 -3.137 -10.209 -3.394 1.00 0.00 C ATOM 322 O THR A 22 -2.168 -10.667 -3.998 1.00 0.00 O ATOM 323 CB THR A 22 -5.340 -11.336 -3.720 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.619 -11.356 -2.316 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.613 -12.614 -4.115 1.00 0.00 C ATOM 0 H THR A 22 -3.392 -9.984 -5.850 1.00 0.00 H new ATOM 0 HA THR A 22 -5.008 -9.203 -3.710 1.00 0.00 H new ATOM 0 HB THR A 22 -6.276 -11.282 -4.276 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.156 -12.147 -2.100 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.227 -13.477 -3.856 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.428 -12.610 -5.189 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.663 -12.672 -3.583 1.00 0.00 H new ATOM 333 N GLY A 23 -3.072 -9.789 -2.134 1.00 0.00 N ATOM 334 CA GLY A 23 -1.826 -9.853 -1.395 1.00 0.00 C ATOM 335 C GLY A 23 -0.914 -8.679 -1.692 1.00 0.00 C ATOM 336 O GLY A 23 0.263 -8.862 -2.002 1.00 0.00 O ATOM 0 H GLY A 23 -3.860 -9.406 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.042 -9.880 -0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.309 -10.781 -1.640 1.00 0.00 H new ATOM 340 N ALA A 24 -1.459 -7.470 -1.601 1.00 0.00 N ATOM 341 CA ALA A 24 -0.686 -6.263 -1.863 1.00 0.00 C ATOM 342 C ALA A 24 -1.094 -5.136 -0.921 1.00 0.00 C ATOM 343 O ALA A 24 -2.185 -5.152 -0.351 1.00 0.00 O ATOM 344 CB ALA A 24 -0.857 -5.831 -3.311 1.00 0.00 C ATOM 0 H ALA A 24 -2.433 -7.301 -1.348 1.00 0.00 H new ATOM 0 HA ALA A 24 0.365 -6.488 -1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.274 -4.928 -3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.510 -6.626 -3.971 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.910 -5.629 -3.509 1.00 0.00 H new ATOM 350 N LYS A 25 -0.212 -4.155 -0.761 1.00 0.00 N ATOM 351 CA LYS A 25 -0.478 -3.019 0.112 1.00 0.00 C ATOM 352 C LYS A 25 -0.702 -1.748 -0.703 1.00 0.00 C ATOM 353 O LYS A 25 -0.550 -1.748 -1.925 1.00 0.00 O ATOM 354 CB LYS A 25 0.682 -2.813 1.087 1.00 0.00 C ATOM 355 CG LYS A 25 1.155 -4.097 1.749 1.00 0.00 C ATOM 356 CD LYS A 25 0.037 -4.764 2.532 1.00 0.00 C ATOM 357 CE LYS A 25 0.410 -4.941 3.996 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.034 -3.786 4.825 1.00 0.00 N ATOM 0 H LYS A 25 0.695 -4.125 -1.226 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.385 -3.233 0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.518 -2.360 0.554 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.376 -2.107 1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.528 -4.783 0.989 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.988 -3.878 2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.870 -4.164 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.187 -5.736 2.092 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.041 -5.857 4.378 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.490 -5.057 4.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.239 -3.945 5.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.416 -2.916 4.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.068 -3.690 4.762 1.00 0.00 H new ATOM 372 N ARG A 26 -1.061 -0.667 -0.019 1.00 0.00 N ATOM 373 CA ARG A 26 -1.305 0.609 -0.679 1.00 0.00 C ATOM 374 C ARG A 26 -0.412 1.702 -0.097 1.00 0.00 C ATOM 375 O ARG A 26 -0.094 1.690 1.092 1.00 0.00 O ATOM 376 CB ARG A 26 -2.775 1.008 -0.538 1.00 0.00 C ATOM 377 CG ARG A 26 -3.109 2.344 -1.182 1.00 0.00 C ATOM 378 CD ARG A 26 -4.565 2.722 -0.960 1.00 0.00 C ATOM 379 NE ARG A 26 -5.021 2.378 0.383 1.00 0.00 N ATOM 380 CZ ARG A 26 -4.732 3.094 1.465 1.00 0.00 C ATOM 381 NH1 ARG A 26 -3.991 4.188 1.359 1.00 0.00 N ATOM 382 NH2 ARG A 26 -5.184 2.716 2.653 1.00 0.00 N ATOM 0 H ARG A 26 -1.189 -0.650 0.993 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.067 0.494 -1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.397 0.233 -0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.031 1.051 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.464 3.119 -0.769 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.904 2.295 -2.251 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.690 3.793 -1.122 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.188 2.213 -1.696 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.593 1.542 0.498 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.642 4.481 0.446 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.770 4.737 2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.754 1.875 2.738 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.961 3.267 3.482 1.00 0.00 H new ATOM 396 N LEU A 27 -0.012 2.644 -0.944 1.00 0.00 N ATOM 397 CA LEU A 27 0.845 3.744 -0.514 1.00 0.00 C ATOM 398 C LEU A 27 0.028 5.010 -0.278 1.00 0.00 C ATOM 399 O LEU A 27 -1.033 5.213 -0.869 1.00 0.00 O ATOM 400 CB LEU A 27 1.930 4.010 -1.560 1.00 0.00 C ATOM 401 CG LEU A 27 3.038 2.963 -1.659 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.030 3.336 -2.749 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.747 2.808 -0.321 1.00 0.00 C ATOM 0 H LEU A 27 -0.267 2.669 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 27 1.318 3.459 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.452 4.097 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.388 4.975 -1.342 1.00 0.00 H new ATOM 0 HG LEU A 27 2.585 2.007 -1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.812 2.578 -2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.513 3.395 -3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.477 4.303 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.533 2.058 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.187 3.762 -0.030 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.029 2.493 0.437 1.00 0.00 H new ATOM 415 N PRO A 28 0.534 5.885 0.604 1.00 0.00 N ATOM 416 CA PRO A 28 -0.132 7.148 0.937 1.00 0.00 C ATOM 417 C PRO A 28 -0.096 8.143 -0.219 1.00 0.00 C ATOM 418 O PRO A 28 -0.588 9.265 -0.099 1.00 0.00 O ATOM 419 CB PRO A 28 0.681 7.675 2.121 1.00 0.00 C ATOM 420 CG PRO A 28 2.027 7.059 1.963 1.00 0.00 C ATOM 421 CD PRO A 28 1.794 5.708 1.346 1.00 0.00 C ATOM 0 HA PRO A 28 -1.190 7.006 1.158 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.740 8.763 2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.226 7.393 3.070 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.665 7.673 1.328 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.530 6.967 2.926 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.612 5.421 0.686 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.708 4.929 2.104 1.00 0.00 H new ATOM 429 N CYS A 29 0.488 7.725 -1.336 1.00 0.00 N ATOM 430 CA CYS A 29 0.588 8.579 -2.514 1.00 0.00 C ATOM 431 C CYS A 29 -0.353 8.099 -3.615 1.00 0.00 C ATOM 432 O CYS A 29 -0.408 8.683 -4.695 1.00 0.00 O ATOM 433 CB CYS A 29 2.027 8.602 -3.032 1.00 0.00 C ATOM 434 SG CYS A 29 2.818 6.962 -3.106 1.00 0.00 S ATOM 0 H CYS A 29 0.900 6.799 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 29 0.296 9.589 -2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.036 9.043 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.622 9.252 -2.391 1.00 0.00 H new ATOM 0 HG CYS A 29 2.633 6.444 -4.284 1.00 0.00 H new ATOM 439 N ASN A 30 -1.092 7.031 -3.330 1.00 0.00 N ATOM 440 CA ASN A 30 -2.031 6.473 -4.297 1.00 0.00 C ATOM 441 C ASN A 30 -1.315 5.555 -5.283 1.00 0.00 C ATOM 442 O ASN A 30 -1.442 5.712 -6.498 1.00 0.00 O ATOM 443 CB ASN A 30 -2.745 7.594 -5.053 1.00 0.00 C ATOM 444 CG ASN A 30 -4.131 7.189 -5.516 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.287 6.534 -6.545 1.00 0.00 O ATOM 446 ND2 ASN A 30 -5.146 7.579 -4.753 1.00 0.00 N ATOM 0 H ASN A 30 -1.059 6.536 -2.439 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.769 5.886 -3.751 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.822 8.471 -4.410 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.147 7.884 -5.917 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.102 7.336 -5.013 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.969 8.121 -3.907 1.00 0.00 H new ATOM 453 N HIS A 31 -0.562 4.596 -4.752 1.00 0.00 N ATOM 454 CA HIS A 31 0.174 3.652 -5.585 1.00 0.00 C ATOM 455 C HIS A 31 0.350 2.317 -4.868 1.00 0.00 C ATOM 456 O HIS A 31 1.107 2.217 -3.902 1.00 0.00 O ATOM 457 CB HIS A 31 1.539 4.227 -5.961 1.00 0.00 C ATOM 458 CG HIS A 31 1.458 5.511 -6.728 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.099 6.665 -6.333 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.807 5.817 -7.875 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.845 7.628 -7.203 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.063 7.138 -8.148 1.00 0.00 N ATOM 0 H HIS A 31 -0.446 4.453 -3.749 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.402 3.482 -6.494 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.117 4.392 -5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.082 3.492 -6.555 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.200 5.147 -8.465 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.214 8.642 -7.150 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.707 7.657 -8.951 1.00 0.00 H new ATOM 470 N ILE A 32 -0.354 1.296 -5.345 1.00 0.00 N ATOM 471 CA ILE A 32 -0.274 -0.031 -4.748 1.00 0.00 C ATOM 472 C ILE A 32 0.735 -0.906 -5.486 1.00 0.00 C ATOM 473 O ILE A 32 0.794 -0.901 -6.716 1.00 0.00 O ATOM 474 CB ILE A 32 -1.644 -0.734 -4.753 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.599 -0.043 -3.776 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.487 -2.205 -4.398 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.016 0.066 -4.292 1.00 0.00 C ATOM 0 H ILE A 32 -0.986 1.362 -6.143 1.00 0.00 H new ATOM 0 HA ILE A 32 0.052 0.106 -3.717 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.067 -0.666 -5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.605 -0.594 -2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.222 0.956 -3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.464 -2.688 -4.406 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.838 -2.688 -5.128 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.046 -2.295 -3.405 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.637 0.566 -3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.023 0.642 -5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.411 -0.932 -4.483 1.00 0.00 H new ATOM 489 N PHE A 33 1.525 -1.656 -4.727 1.00 0.00 N ATOM 490 CA PHE A 33 2.532 -2.538 -5.309 1.00 0.00 C ATOM 491 C PHE A 33 2.681 -3.812 -4.483 1.00 0.00 C ATOM 492 O PHE A 33 2.479 -3.806 -3.268 1.00 0.00 O ATOM 493 CB PHE A 33 3.878 -1.816 -5.403 1.00 0.00 C ATOM 494 CG PHE A 33 3.799 -0.487 -6.097 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.747 -0.415 -7.480 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.778 0.690 -5.367 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.674 0.806 -8.122 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.705 1.915 -6.004 1.00 0.00 C ATOM 499 CZ PHE A 33 3.654 1.973 -7.383 1.00 0.00 C ATOM 0 H PHE A 33 1.489 -1.672 -3.708 1.00 0.00 H new ATOM 0 HA PHE A 33 2.204 -2.813 -6.312 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.273 -1.669 -4.398 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.586 -2.452 -5.934 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.764 -1.324 -8.063 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.819 0.650 -4.289 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.633 0.848 -9.200 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.688 2.826 -5.424 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.599 2.929 -7.883 1.00 0.00 H new ATOM 509 N HIS A 34 3.034 -4.905 -5.152 1.00 0.00 N ATOM 510 CA HIS A 34 3.211 -6.189 -4.482 1.00 0.00 C ATOM 511 C HIS A 34 3.877 -6.004 -3.122 1.00 0.00 C ATOM 512 O HIS A 34 4.820 -5.224 -2.982 1.00 0.00 O ATOM 513 CB HIS A 34 4.046 -7.131 -5.349 1.00 0.00 C ATOM 514 CG HIS A 34 3.293 -7.700 -6.512 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.865 -7.910 -7.748 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.006 -8.104 -6.621 1.00 0.00 C ATOM 517 CE1 HIS A 34 2.963 -8.418 -8.569 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.825 -8.546 -7.909 1.00 0.00 N ATOM 0 H HIS A 34 3.203 -4.927 -6.158 1.00 0.00 H new ATOM 0 HA HIS A 34 2.226 -6.629 -4.328 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.918 -6.593 -5.720 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.415 -7.949 -4.731 1.00 0.00 H new ATOM 0 HD1 HIS A 34 4.834 -7.705 -7.991 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.260 -8.083 -5.840 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.127 -8.683 -9.603 1.00 0.00 H new ATOM 0 HE2 HIS A 34 0.954 -8.913 -8.293 1.00 0.00 H new ATOM 526 N THR A 35 3.382 -6.726 -2.122 1.00 0.00 N ATOM 527 CA THR A 35 3.928 -6.640 -0.773 1.00 0.00 C ATOM 528 C THR A 35 5.323 -7.252 -0.706 1.00 0.00 C ATOM 529 O THR A 35 6.077 -6.997 0.233 1.00 0.00 O ATOM 530 CB THR A 35 3.018 -7.349 0.247 1.00 0.00 C ATOM 531 OG1 THR A 35 1.664 -6.917 0.080 1.00 0.00 O ATOM 532 CG2 THR A 35 3.475 -7.064 1.670 1.00 0.00 C ATOM 0 H THR A 35 2.603 -7.377 -2.221 1.00 0.00 H new ATOM 0 HA THR A 35 3.986 -5.581 -0.521 1.00 0.00 H new ATOM 0 HB THR A 35 3.080 -8.423 0.070 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.092 -7.374 0.731 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.817 -7.575 2.373 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.496 -7.422 1.803 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.440 -5.990 1.855 1.00 0.00 H new ATOM 540 N SER A 36 5.659 -8.059 -1.707 1.00 0.00 N ATOM 541 CA SER A 36 6.963 -8.710 -1.758 1.00 0.00 C ATOM 542 C SER A 36 7.943 -7.896 -2.597 1.00 0.00 C ATOM 543 O SER A 36 9.160 -8.025 -2.452 1.00 0.00 O ATOM 544 CB SER A 36 6.829 -10.121 -2.334 1.00 0.00 C ATOM 545 OG SER A 36 5.469 -10.473 -2.512 1.00 0.00 O ATOM 0 H SER A 36 5.047 -8.278 -2.493 1.00 0.00 H new ATOM 0 HA SER A 36 7.350 -8.776 -0.741 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.350 -10.178 -3.290 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.308 -10.837 -1.666 1.00 0.00 H new ATOM 0 HG SER A 36 5.411 -11.378 -2.883 1.00 0.00 H new ATOM 551 N CYS A 37 7.406 -7.058 -3.477 1.00 0.00 N ATOM 552 CA CYS A 37 8.231 -6.223 -4.341 1.00 0.00 C ATOM 553 C CYS A 37 8.638 -4.937 -3.627 1.00 0.00 C ATOM 554 O CYS A 37 9.723 -4.403 -3.858 1.00 0.00 O ATOM 555 CB CYS A 37 7.478 -5.887 -5.630 1.00 0.00 C ATOM 556 SG CYS A 37 7.192 -7.319 -6.719 1.00 0.00 S ATOM 0 H CYS A 37 6.402 -6.939 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 37 9.134 -6.781 -4.590 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.517 -5.443 -5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.040 -5.132 -6.180 1.00 0.00 H new ATOM 0 HG CYS A 37 6.753 -6.907 -7.871 1.00 0.00 H new ATOM 561 N LEU A 38 7.760 -4.445 -2.760 1.00 0.00 N ATOM 562 CA LEU A 38 8.027 -3.222 -2.011 1.00 0.00 C ATOM 563 C LEU A 38 9.101 -3.456 -0.952 1.00 0.00 C ATOM 564 O LEU A 38 9.948 -2.595 -0.713 1.00 0.00 O ATOM 565 CB LEU A 38 6.744 -2.714 -1.350 1.00 0.00 C ATOM 566 CG LEU A 38 5.791 -1.931 -2.251 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.663 -1.320 -1.432 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.544 -0.850 -3.014 1.00 0.00 C ATOM 0 H LEU A 38 6.857 -4.874 -2.558 1.00 0.00 H new ATOM 0 HA LEU A 38 8.390 -2.469 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.206 -3.570 -0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.020 -2.079 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 38 5.356 -2.621 -2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.994 -0.766 -2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.106 -2.112 -0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.080 -0.643 -0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.849 -0.303 -3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.008 -0.162 -2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.315 -1.311 -3.631 1.00 0.00 H new ATOM 580 N ARG A 39 9.059 -4.625 -0.323 1.00 0.00 N ATOM 581 CA ARG A 39 10.028 -4.972 0.709 1.00 0.00 C ATOM 582 C ARG A 39 11.447 -4.977 0.144 1.00 0.00 C ATOM 583 O ARG A 39 12.352 -4.362 0.708 1.00 0.00 O ATOM 584 CB ARG A 39 9.702 -6.341 1.306 1.00 0.00 C ATOM 585 CG ARG A 39 9.553 -7.440 0.266 1.00 0.00 C ATOM 586 CD ARG A 39 9.088 -8.744 0.895 1.00 0.00 C ATOM 587 NE ARG A 39 9.248 -9.877 -0.012 1.00 0.00 N ATOM 588 CZ ARG A 39 8.926 -11.125 0.308 1.00 0.00 C ATOM 589 NH1 ARG A 39 8.430 -11.400 1.506 1.00 0.00 N ATOM 590 NH2 ARG A 39 9.100 -12.103 -0.573 1.00 0.00 N ATOM 0 H ARG A 39 8.364 -5.348 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 39 9.970 -4.218 1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.490 -6.619 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.778 -6.267 1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.839 -7.127 -0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.507 -7.598 -0.237 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.654 -8.928 1.808 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.040 -8.655 1.182 1.00 0.00 H new ATOM 0 HE ARG A 39 9.628 -9.700 -0.942 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.294 -10.652 2.186 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.184 -12.360 1.748 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.481 -11.896 -1.496 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.853 -13.061 -0.327 1.00 0.00 H new ATOM 604 N SER A 40 11.631 -5.675 -0.972 1.00 0.00 N ATOM 605 CA SER A 40 12.938 -5.764 -1.611 1.00 0.00 C ATOM 606 C SER A 40 13.247 -4.491 -2.395 1.00 0.00 C ATOM 607 O SER A 40 14.403 -4.213 -2.715 1.00 0.00 O ATOM 608 CB SER A 40 12.993 -6.976 -2.543 1.00 0.00 C ATOM 609 OG SER A 40 14.144 -7.762 -2.289 1.00 0.00 O ATOM 0 H SER A 40 10.891 -6.187 -1.452 1.00 0.00 H new ATOM 0 HA SER A 40 13.689 -5.881 -0.830 1.00 0.00 H new ATOM 0 HB2 SER A 40 12.097 -7.583 -2.409 1.00 0.00 H new ATOM 0 HB3 SER A 40 12.999 -6.641 -3.580 1.00 0.00 H new ATOM 0 HG SER A 40 14.155 -8.531 -2.896 1.00 0.00 H new ATOM 615 N TRP A 41 12.206 -3.725 -2.699 1.00 0.00 N ATOM 616 CA TRP A 41 12.366 -2.482 -3.446 1.00 0.00 C ATOM 617 C TRP A 41 12.883 -1.368 -2.543 1.00 0.00 C ATOM 618 O TRP A 41 13.841 -0.673 -2.885 1.00 0.00 O ATOM 619 CB TRP A 41 11.035 -2.068 -4.077 1.00 0.00 C ATOM 620 CG TRP A 41 11.059 -0.689 -4.663 1.00 0.00 C ATOM 621 CD1 TRP A 41 10.727 0.476 -4.031 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.433 -0.331 -5.998 1.00 0.00 C ATOM 623 NE1 TRP A 41 10.873 1.536 -4.893 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.305 1.067 -6.105 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.867 -1.055 -7.111 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.594 1.753 -7.282 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.152 -0.375 -8.279 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.015 1.018 -8.357 1.00 0.00 C ATOM 0 H TRP A 41 11.243 -3.942 -2.441 1.00 0.00 H new ATOM 0 HA TRP A 41 13.097 -2.653 -4.236 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.774 -2.782 -4.858 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.251 -2.120 -3.321 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.398 0.552 -3.005 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.689 2.514 -4.667 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.978 -2.128 -7.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.490 2.826 -7.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.486 -0.925 -9.146 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.246 1.521 -9.284 1.00 0.00 H new ATOM 639 N PHE A 42 12.245 -1.201 -1.390 1.00 0.00 N ATOM 640 CA PHE A 42 12.640 -0.170 -0.438 1.00 0.00 C ATOM 641 C PHE A 42 13.907 -0.576 0.309 1.00 0.00 C ATOM 642 O PHE A 42 14.560 0.253 0.941 1.00 0.00 O ATOM 643 CB PHE A 42 11.509 0.097 0.557 1.00 0.00 C ATOM 644 CG PHE A 42 10.377 0.894 -0.022 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.620 2.075 -0.703 1.00 0.00 C ATOM 646 CD2 PHE A 42 9.067 0.462 0.116 1.00 0.00 C ATOM 647 CE1 PHE A 42 9.580 2.812 -1.237 1.00 0.00 C ATOM 648 CE2 PHE A 42 8.023 1.193 -0.416 1.00 0.00 C ATOM 649 CZ PHE A 42 8.279 2.371 -1.093 1.00 0.00 C ATOM 0 H PHE A 42 11.451 -1.767 -1.092 1.00 0.00 H new ATOM 0 HA PHE A 42 12.846 0.744 -0.995 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.123 -0.856 0.921 1.00 0.00 H new ATOM 0 HB3 PHE A 42 11.912 0.628 1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.635 2.425 -0.818 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.861 -0.456 0.645 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.784 3.731 -1.766 1.00 0.00 H new ATOM 0 HE2 PHE A 42 7.007 0.845 -0.303 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.464 2.945 -1.508 1.00 0.00 H new ATOM 659 N GLN A 43 14.246 -1.860 0.233 1.00 0.00 N ATOM 660 CA GLN A 43 15.433 -2.378 0.903 1.00 0.00 C ATOM 661 C GLN A 43 16.684 -1.640 0.440 1.00 0.00 C ATOM 662 O GLN A 43 17.662 -1.530 1.180 1.00 0.00 O ATOM 663 CB GLN A 43 15.582 -3.876 0.637 1.00 0.00 C ATOM 664 CG GLN A 43 14.976 -4.750 1.724 1.00 0.00 C ATOM 665 CD GLN A 43 16.021 -5.331 2.655 1.00 0.00 C ATOM 666 OE1 GLN A 43 16.810 -4.602 3.255 1.00 0.00 O ATOM 667 NE2 GLN A 43 16.033 -6.654 2.780 1.00 0.00 N ATOM 0 H GLN A 43 13.715 -2.560 -0.286 1.00 0.00 H new ATOM 0 HA GLN A 43 15.314 -2.217 1.975 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.110 -4.116 -0.316 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.641 -4.115 0.538 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.265 -4.161 2.304 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.415 -5.562 1.261 1.00 0.00 H new ATOM 0 HE21 GLN A 43 15.360 -7.221 2.264 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.715 -7.102 3.392 1.00 0.00 H new ATOM 676 N ARG A 44 16.648 -1.137 -0.790 1.00 0.00 N ATOM 677 CA ARG A 44 17.780 -0.411 -1.352 1.00 0.00 C ATOM 678 C ARG A 44 17.358 0.980 -1.817 1.00 0.00 C ATOM 679 O ARG A 44 18.192 1.872 -1.968 1.00 0.00 O ATOM 680 CB ARG A 44 18.383 -1.191 -2.523 1.00 0.00 C ATOM 681 CG ARG A 44 18.745 -2.625 -2.176 1.00 0.00 C ATOM 682 CD ARG A 44 19.481 -3.307 -3.320 1.00 0.00 C ATOM 683 NE ARG A 44 18.737 -3.224 -4.574 1.00 0.00 N ATOM 684 CZ ARG A 44 19.305 -3.314 -5.772 1.00 0.00 C ATOM 685 NH1 ARG A 44 20.614 -3.488 -5.877 1.00 0.00 N ATOM 686 NH2 ARG A 44 18.561 -3.230 -6.868 1.00 0.00 N ATOM 0 H ARG A 44 15.847 -1.219 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 44 18.533 -0.301 -0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.673 -1.194 -3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.277 -0.674 -2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 44 19.368 -2.638 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.839 -3.183 -1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 44 20.460 -2.845 -3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.652 -4.354 -3.068 1.00 0.00 H new ATOM 0 HE ARG A 44 17.727 -3.090 -4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 44 21.189 -3.553 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 44 21.047 -3.557 -6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.553 -3.096 -6.791 1.00 0.00 H new ATOM 0 HH22 ARG A 44 18.998 -3.299 -7.787 1.00 0.00 H new ATOM 700 N GLN A 45 16.060 1.153 -2.043 1.00 0.00 N ATOM 701 CA GLN A 45 15.529 2.434 -2.492 1.00 0.00 C ATOM 702 C GLN A 45 14.635 3.058 -1.424 1.00 0.00 C ATOM 703 O GLN A 45 14.206 2.382 -0.490 1.00 0.00 O ATOM 704 CB GLN A 45 14.741 2.257 -3.791 1.00 0.00 C ATOM 705 CG GLN A 45 15.363 1.251 -4.747 1.00 0.00 C ATOM 706 CD GLN A 45 16.865 1.417 -4.874 1.00 0.00 C ATOM 707 OE1 GLN A 45 17.401 2.504 -4.651 1.00 0.00 O ATOM 708 NE2 GLN A 45 17.551 0.340 -5.233 1.00 0.00 N ATOM 0 H GLN A 45 15.358 0.423 -1.923 1.00 0.00 H new ATOM 0 HA GLN A 45 16.370 3.103 -2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.727 1.938 -3.551 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.662 3.222 -4.293 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.141 0.242 -4.401 1.00 0.00 H new ATOM 0 HG3 GLN A 45 14.905 1.359 -5.730 1.00 0.00 H new ATOM 0 HE21 GLN A 45 17.065 -0.540 -5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.565 0.391 -5.335 1.00 0.00 H new ATOM 717 N GLN A 46 14.361 4.351 -1.569 1.00 0.00 N ATOM 718 CA GLN A 46 13.520 5.064 -0.616 1.00 0.00 C ATOM 719 C GLN A 46 12.508 5.947 -1.338 1.00 0.00 C ATOM 720 O GLN A 46 12.055 6.960 -0.802 1.00 0.00 O ATOM 721 CB GLN A 46 14.381 5.916 0.318 1.00 0.00 C ATOM 722 CG GLN A 46 13.636 6.417 1.545 1.00 0.00 C ATOM 723 CD GLN A 46 13.937 7.869 1.857 1.00 0.00 C ATOM 724 OE1 GLN A 46 13.718 8.753 1.027 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.442 8.124 3.059 1.00 0.00 N ATOM 0 H GLN A 46 14.709 4.925 -2.337 1.00 0.00 H new ATOM 0 HA GLN A 46 12.976 4.326 -0.026 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.242 5.330 0.640 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.767 6.771 -0.237 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.564 6.298 1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.903 5.802 2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.607 7.361 3.715 1.00 0.00 H new ATOM 0 HE22 GLN A 46 14.664 9.083 3.326 1.00 0.00 H new ATOM 734 N THR A 47 12.154 5.558 -2.560 1.00 0.00 N ATOM 735 CA THR A 47 11.196 6.313 -3.356 1.00 0.00 C ATOM 736 C THR A 47 10.200 5.387 -4.043 1.00 0.00 C ATOM 737 O THR A 47 10.446 4.188 -4.182 1.00 0.00 O ATOM 738 CB THR A 47 11.904 7.170 -4.423 1.00 0.00 C ATOM 739 OG1 THR A 47 13.311 6.906 -4.408 1.00 0.00 O ATOM 740 CG2 THR A 47 11.658 8.651 -4.178 1.00 0.00 C ATOM 0 H THR A 47 12.518 4.723 -3.019 1.00 0.00 H new ATOM 0 HA THR A 47 10.662 6.969 -2.669 1.00 0.00 H new ATOM 0 HB THR A 47 11.496 6.907 -5.399 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.754 7.453 -5.090 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.168 9.236 -4.944 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.588 8.854 -4.219 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.042 8.926 -3.196 1.00 0.00 H new ATOM 748 N CYS A 48 9.075 5.949 -4.473 1.00 0.00 N ATOM 749 CA CYS A 48 8.041 5.173 -5.147 1.00 0.00 C ATOM 750 C CYS A 48 8.542 4.650 -6.491 1.00 0.00 C ATOM 751 O CYS A 48 9.214 5.352 -7.247 1.00 0.00 O ATOM 752 CB CYS A 48 6.788 6.027 -5.355 1.00 0.00 C ATOM 753 SG CYS A 48 5.228 5.155 -5.001 1.00 0.00 S ATOM 0 H CYS A 48 8.856 6.940 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 48 7.792 4.320 -4.515 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.852 6.909 -4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.769 6.380 -6.386 1.00 0.00 H new ATOM 0 HG CYS A 48 4.473 5.903 -4.252 1.00 0.00 H new ATOM 758 N PRO A 49 8.208 3.388 -6.796 1.00 0.00 N ATOM 759 CA PRO A 49 8.612 2.743 -8.049 1.00 0.00 C ATOM 760 C PRO A 49 7.896 3.330 -9.261 1.00 0.00 C ATOM 761 O PRO A 49 8.080 2.870 -10.388 1.00 0.00 O ATOM 762 CB PRO A 49 8.205 1.282 -7.843 1.00 0.00 C ATOM 763 CG PRO A 49 7.098 1.334 -6.848 1.00 0.00 C ATOM 764 CD PRO A 49 7.408 2.493 -5.943 1.00 0.00 C ATOM 0 HA PRO A 49 9.674 2.879 -8.253 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.876 0.827 -8.777 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.040 0.686 -7.475 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.136 1.471 -7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.037 0.404 -6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.500 2.981 -5.589 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.964 2.176 -5.060 1.00 0.00 H new ATOM 772 N THR A 50 7.077 4.349 -9.021 1.00 0.00 N ATOM 773 CA THR A 50 6.333 4.999 -10.094 1.00 0.00 C ATOM 774 C THR A 50 6.378 6.516 -9.953 1.00 0.00 C ATOM 775 O THR A 50 6.698 7.228 -10.905 1.00 0.00 O ATOM 776 CB THR A 50 4.862 4.540 -10.114 1.00 0.00 C ATOM 777 OG1 THR A 50 4.227 4.983 -11.319 1.00 0.00 O ATOM 778 CG2 THR A 50 4.109 5.083 -8.910 1.00 0.00 C ATOM 0 H THR A 50 6.912 4.742 -8.094 1.00 0.00 H new ATOM 0 HA THR A 50 6.810 4.710 -11.031 1.00 0.00 H new ATOM 0 HB THR A 50 4.844 3.451 -10.073 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.293 4.686 -11.325 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.073 4.746 -8.946 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.577 4.721 -7.995 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.136 6.173 -8.925 1.00 0.00 H new ATOM 786 N CYS A 51 6.054 7.005 -8.760 1.00 0.00 N ATOM 787 CA CYS A 51 6.057 8.439 -8.495 1.00 0.00 C ATOM 788 C CYS A 51 7.360 8.864 -7.823 1.00 0.00 C ATOM 789 O CYS A 51 7.581 10.048 -7.567 1.00 0.00 O ATOM 790 CB CYS A 51 4.867 8.817 -7.612 1.00 0.00 C ATOM 791 SG CYS A 51 5.172 8.618 -5.827 1.00 0.00 S ATOM 0 H CYS A 51 5.786 6.429 -7.962 1.00 0.00 H new ATOM 0 HA CYS A 51 5.973 8.961 -9.448 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.596 9.854 -7.810 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.010 8.205 -7.894 1.00 0.00 H new ATOM 0 HG CYS A 51 5.023 7.369 -5.498 1.00 0.00 H new ATOM 796 N ARG A 52 8.218 7.889 -7.538 1.00 0.00 N ATOM 797 CA ARG A 52 9.498 8.162 -6.895 1.00 0.00 C ATOM 798 C ARG A 52 9.375 9.320 -5.909 1.00 0.00 C ATOM 799 O ARG A 52 10.197 10.235 -5.905 1.00 0.00 O ATOM 800 CB ARG A 52 10.563 8.484 -7.945 1.00 0.00 C ATOM 801 CG ARG A 52 11.864 7.723 -7.747 1.00 0.00 C ATOM 802 CD ARG A 52 12.808 7.918 -8.922 1.00 0.00 C ATOM 803 NE ARG A 52 13.788 8.971 -8.668 1.00 0.00 N ATOM 804 CZ ARG A 52 14.866 9.168 -9.420 1.00 0.00 C ATOM 805 NH1 ARG A 52 15.100 8.388 -10.466 1.00 0.00 N ATOM 806 NH2 ARG A 52 15.711 10.147 -9.124 1.00 0.00 N ATOM 0 H ARG A 52 8.050 6.904 -7.742 1.00 0.00 H new ATOM 0 HA ARG A 52 9.797 7.269 -6.346 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.166 8.257 -8.934 1.00 0.00 H new ATOM 0 HB3 ARG A 52 10.771 9.554 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 52 12.348 8.060 -6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 52 11.650 6.661 -7.623 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.327 6.982 -9.129 1.00 0.00 H new ATOM 0 HD3 ARG A 52 12.231 8.167 -9.813 1.00 0.00 H new ATOM 0 HE ARG A 52 13.637 9.589 -7.870 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.452 7.634 -10.695 1.00 0.00 H new ATOM 0 HH12 ARG A 52 15.928 8.541 -11.041 1.00 0.00 H new ATOM 0 HH21 ARG A 52 15.533 10.748 -8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 52 16.538 10.298 -9.701 1.00 0.00 H new ATOM 820 N MET A 53 8.342 9.273 -5.075 1.00 0.00 N ATOM 821 CA MET A 53 8.111 10.317 -4.084 1.00 0.00 C ATOM 822 C MET A 53 8.403 9.806 -2.676 1.00 0.00 C ATOM 823 O MET A 53 7.804 8.831 -2.223 1.00 0.00 O ATOM 824 CB MET A 53 6.669 10.820 -4.167 1.00 0.00 C ATOM 825 CG MET A 53 6.414 12.074 -3.347 1.00 0.00 C ATOM 826 SD MET A 53 5.196 11.816 -2.042 1.00 0.00 S ATOM 827 CE MET A 53 3.677 11.816 -2.992 1.00 0.00 C ATOM 0 H MET A 53 7.651 8.523 -5.066 1.00 0.00 H new ATOM 0 HA MET A 53 8.789 11.143 -4.300 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.423 11.021 -5.210 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.998 10.031 -3.827 1.00 0.00 H new ATOM 0 HG2 MET A 53 7.351 12.409 -2.903 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.071 12.871 -4.007 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.830 11.666 -2.323 1.00 0.00 H new ATOM 0 HE2 MET A 53 3.569 12.771 -3.506 1.00 0.00 H new ATOM 0 HE3 MET A 53 3.707 11.010 -3.726 1.00 0.00 H new