USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 342 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 1 LEU N :NH3+ 173:sc= 1.98 (180deg=1.17) USER MOD Set 1.2: A 3 ASN : amide:sc= -0.871 K(o=0.78,f=-0.94!) USER MOD Set 1.3: A 49 ASN : amide:sc= -0.328 K(o=0.78,f=-4) USER MOD Set 2.1: A 7 SER OG : rot 48:sc= 1.42 USER MOD Set 2.2: A 43 LYS NZ :NH3+ 145:sc= 0.97 (180deg=-0.0565) USER MOD Set 3.1: A 37 LYS NZ :NH3+ -166:sc= 1.25 (180deg=0) USER MOD Set 3.2: A 40 ASN : amide:sc= 0.979 K(o=2.2,f=-5.6!) USER MOD Set 4.1: A 36 HIS : no HE2:sc= -1.12 K(o=-0.14,f=-10!) USER MOD Set 4.2: A 47 TYR OH : rot -35:sc= 0.976 USER MOD Set 5.1: A 19 HIS : no HD1:sc= -0.15 K(o=-0.47,f=-5.5!) USER MOD Set 5.2: A 23 GLN : amide:sc= -0.316 K(o=-0.47,f=-1.9!) USER MOD Single : A 8 GLN : amide:sc= 1.15 K(o=1.2,f=0) USER MOD Single : A 9 THR OG1 : rot -77:sc= 0.566 USER MOD Single : A 11 SER OG : rot 81:sc= 1.1 USER MOD Single : A 13 ASN : amide:sc= 0.659 K(o=0.66,f=-1.8) USER MOD Single : A 16 ASN : amide:sc= 0.386 K(o=0.39,f=-8.8!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.672 USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= 1.24 (180deg=0.212) USER MOD Single : A 25 GLN : amide:sc= -0.0575 K(o=-0.058,f=-0.77) USER MOD Single : A 29 LYS NZ :NH3+ -169:sc= 3.06 (180deg=2.71) USER MOD Single : A 31 SER OG : rot -80:sc= 0.721 USER MOD Single : A 32 HIS : no HE2:sc= -1.04 K(o=-1,f=-4.1!) USER MOD Single : A 41 HIS : no HD1:sc= -0.475 X(o=-0.47,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -11.522 -4.989 9.922 1.00 0.00 N ATOM 2 CA LEU A 1 -10.129 -5.374 10.202 1.00 0.00 C ATOM 3 C LEU A 1 -9.212 -4.849 9.095 1.00 0.00 C ATOM 4 O LEU A 1 -9.668 -4.651 7.974 1.00 0.00 O ATOM 5 CB LEU A 1 -9.987 -6.896 10.361 1.00 0.00 C ATOM 6 CG LEU A 1 -10.774 -7.491 11.543 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.599 -9.014 11.536 1.00 0.00 C ATOM 8 CD2 LEU A 1 -10.302 -6.941 12.895 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.154 -5.446 10.610 1.00 0.00 H new ATOM 0 H2 LEU A 1 -11.618 -3.956 9.997 1.00 0.00 H new ATOM 0 H3 LEU A 1 -11.779 -5.292 8.961 1.00 0.00 H new ATOM 0 HA LEU A 1 -9.831 -4.923 11.149 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.319 -7.377 9.441 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.932 -7.139 10.485 1.00 0.00 H new ATOM 0 HG LEU A 1 -11.821 -7.212 11.421 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.152 -9.448 12.369 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -10.979 -9.420 10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -9.542 -9.259 11.636 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.888 -7.392 13.696 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -9.248 -7.181 13.038 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.434 -5.859 12.914 1.00 0.00 H new ATOM 22 N CYS A 2 -7.946 -4.572 9.417 1.00 0.00 N ATOM 23 CA CYS A 2 -7.005 -3.838 8.575 1.00 0.00 C ATOM 24 C CYS A 2 -6.486 -4.697 7.418 1.00 0.00 C ATOM 25 O CYS A 2 -5.298 -5.006 7.330 1.00 0.00 O ATOM 26 CB CYS A 2 -5.899 -3.212 9.449 1.00 0.00 C ATOM 27 SG CYS A 2 -6.421 -2.578 11.070 1.00 0.00 S ATOM 0 H CYS A 2 -7.536 -4.864 10.304 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.522 -3.012 8.088 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.123 -3.961 9.608 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.444 -2.394 8.891 1.00 0.00 H new ATOM 32 N ASN A 3 -7.377 -5.083 6.504 1.00 0.00 N ATOM 33 CA ASN A 3 -7.126 -6.153 5.539 1.00 0.00 C ATOM 34 C ASN A 3 -6.324 -5.699 4.322 1.00 0.00 C ATOM 35 O ASN A 3 -6.796 -5.833 3.195 1.00 0.00 O ATOM 36 CB ASN A 3 -8.426 -6.851 5.094 1.00 0.00 C ATOM 37 CG ASN A 3 -9.362 -7.242 6.232 1.00 0.00 C ATOM 38 OD1 ASN A 3 -8.942 -7.428 7.371 1.00 0.00 O ATOM 39 ND2 ASN A 3 -10.654 -7.371 5.937 1.00 0.00 N ATOM 0 H ASN A 3 -8.300 -4.658 6.412 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.511 -6.876 6.074 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.962 -6.191 4.412 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -8.166 -7.748 4.531 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -11.320 -7.630 6.665 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -10.978 -7.211 4.983 1.00 0.00 H new ATOM 46 N GLU A 4 -5.134 -5.123 4.521 1.00 0.00 N ATOM 47 CA GLU A 4 -3.920 -5.607 3.907 1.00 0.00 C ATOM 48 C GLU A 4 -4.098 -6.072 2.453 1.00 0.00 C ATOM 49 O GLU A 4 -4.377 -7.248 2.228 1.00 0.00 O ATOM 50 CB GLU A 4 -3.232 -6.652 4.804 1.00 0.00 C ATOM 51 CG GLU A 4 -1.763 -6.710 4.373 1.00 0.00 C ATOM 52 CD GLU A 4 -0.978 -7.914 4.887 1.00 0.00 C ATOM 53 OE1 GLU A 4 -1.647 -8.786 5.687 1.00 0.00 O ATOM 54 OE2 GLU A 4 0.210 -8.033 4.574 1.00 0.00 O ATOM 0 H GLU A 4 -4.998 -4.306 5.116 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.247 -4.754 3.825 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.316 -6.374 5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.706 -7.627 4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.721 -6.708 3.284 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.266 -5.801 4.713 1.00 0.00 H new ATOM 61 N ARG A 5 -3.864 -5.207 1.471 1.00 0.00 N ATOM 62 CA ARG A 5 -3.847 -5.586 0.064 1.00 0.00 C ATOM 63 C ARG A 5 -2.785 -4.755 -0.658 1.00 0.00 C ATOM 64 O ARG A 5 -2.525 -3.625 -0.242 1.00 0.00 O ATOM 65 CB ARG A 5 -5.250 -5.447 -0.547 1.00 0.00 C ATOM 66 CG ARG A 5 -5.898 -4.082 -0.279 1.00 0.00 C ATOM 67 CD ARG A 5 -7.147 -3.897 -1.151 1.00 0.00 C ATOM 68 NE ARG A 5 -8.240 -4.793 -0.732 1.00 0.00 N ATOM 69 CZ ARG A 5 -9.525 -4.453 -0.523 1.00 0.00 C ATOM 70 NH1 ARG A 5 -9.916 -3.174 -0.510 1.00 0.00 N ATOM 71 NH2 ARG A 5 -10.430 -5.418 -0.323 1.00 0.00 N ATOM 0 H ARG A 5 -3.680 -4.217 1.631 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.576 -6.636 -0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.187 -5.606 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.892 -6.231 -0.146 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.168 -4.002 0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.182 -3.287 -0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.482 -2.861 -1.092 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.896 -4.092 -2.194 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.997 -5.773 -0.585 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.234 -2.431 -0.661 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.896 -2.942 -0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.142 -6.397 -0.330 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.408 -5.175 -0.163 1.00 0.00 H new ATOM 84 N PRO A 6 -2.120 -5.302 -1.688 1.00 0.00 N ATOM 85 CA PRO A 6 -0.988 -4.648 -2.318 1.00 0.00 C ATOM 86 C PRO A 6 -1.417 -3.436 -3.141 1.00 0.00 C ATOM 87 O PRO A 6 -2.591 -3.258 -3.464 1.00 0.00 O ATOM 88 CB PRO A 6 -0.337 -5.716 -3.205 1.00 0.00 C ATOM 89 CG PRO A 6 -1.496 -6.656 -3.537 1.00 0.00 C ATOM 90 CD PRO A 6 -2.335 -6.623 -2.260 1.00 0.00 C ATOM 0 HA PRO A 6 -0.293 -4.262 -1.572 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.098 -5.281 -4.105 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.466 -6.237 -2.683 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.062 -6.310 -4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.147 -7.663 -3.766 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.390 -6.789 -2.479 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.026 -7.406 -1.567 1.00 0.00 H new ATOM 98 N SER A 7 -0.422 -2.631 -3.517 1.00 0.00 N ATOM 99 CA SER A 7 -0.481 -1.587 -4.520 1.00 0.00 C ATOM 100 C SER A 7 -1.370 -1.959 -5.709 1.00 0.00 C ATOM 101 O SER A 7 -0.937 -2.752 -6.545 1.00 0.00 O ATOM 102 CB SER A 7 0.946 -1.374 -5.040 1.00 0.00 C ATOM 103 OG SER A 7 1.546 -2.618 -5.382 1.00 0.00 O ATOM 0 H SER A 7 0.504 -2.703 -3.096 1.00 0.00 H new ATOM 0 HA SER A 7 -0.904 -0.693 -4.061 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.927 -0.721 -5.913 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.545 -0.872 -4.280 1.00 0.00 H new ATOM 0 HG SER A 7 0.924 -3.141 -5.930 1.00 0.00 H new ATOM 109 N GLN A 8 -2.546 -1.339 -5.821 1.00 0.00 N ATOM 110 CA GLN A 8 -3.340 -1.323 -7.033 1.00 0.00 C ATOM 111 C GLN A 8 -3.016 -0.032 -7.786 1.00 0.00 C ATOM 112 O GLN A 8 -2.741 -0.045 -8.979 1.00 0.00 O ATOM 113 CB GLN A 8 -4.826 -1.372 -6.664 1.00 0.00 C ATOM 114 CG GLN A 8 -5.179 -2.477 -5.663 1.00 0.00 C ATOM 115 CD GLN A 8 -4.861 -3.868 -6.200 1.00 0.00 C ATOM 116 OE1 GLN A 8 -5.507 -4.342 -7.127 1.00 0.00 O ATOM 117 NE2 GLN A 8 -3.873 -4.539 -5.621 1.00 0.00 N ATOM 0 H GLN A 8 -2.975 -0.826 -5.051 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.114 -2.184 -7.662 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.119 -0.409 -6.246 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.412 -1.517 -7.572 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.629 -2.313 -4.736 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.240 -2.418 -5.419 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.353 -4.118 -4.851 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.634 -5.476 -5.946 1.00 0.00 H new ATOM 126 N THR A 9 -3.028 1.087 -7.060 1.00 0.00 N ATOM 127 CA THR A 9 -2.778 2.418 -7.592 1.00 0.00 C ATOM 128 C THR A 9 -1.297 2.608 -7.883 1.00 0.00 C ATOM 129 O THR A 9 -0.903 2.997 -8.978 1.00 0.00 O ATOM 130 CB THR A 9 -3.220 3.442 -6.542 1.00 0.00 C ATOM 131 OG1 THR A 9 -2.772 3.047 -5.253 1.00 0.00 O ATOM 132 CG2 THR A 9 -4.742 3.525 -6.563 1.00 0.00 C ATOM 0 H THR A 9 -3.218 1.087 -6.058 1.00 0.00 H new ATOM 0 HA THR A 9 -3.333 2.549 -8.521 1.00 0.00 H new ATOM 0 HB THR A 9 -2.789 4.417 -6.769 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.347 2.330 -4.913 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.077 4.250 -5.821 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.076 3.838 -7.552 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.163 2.547 -6.330 1.00 0.00 H new ATOM 140 N TRP A 10 -0.478 2.320 -6.874 1.00 0.00 N ATOM 141 CA TRP A 10 0.918 2.720 -6.844 1.00 0.00 C ATOM 142 C TRP A 10 1.711 2.067 -7.985 1.00 0.00 C ATOM 143 O TRP A 10 2.667 2.654 -8.483 1.00 0.00 O ATOM 144 CB TRP A 10 1.473 2.345 -5.466 1.00 0.00 C ATOM 145 CG TRP A 10 2.905 2.683 -5.234 1.00 0.00 C ATOM 146 CD1 TRP A 10 3.964 1.992 -5.712 1.00 0.00 C ATOM 147 CD2 TRP A 10 3.455 3.808 -4.495 1.00 0.00 C ATOM 148 NE1 TRP A 10 5.131 2.638 -5.358 1.00 0.00 N ATOM 149 CE2 TRP A 10 4.871 3.785 -4.634 1.00 0.00 C ATOM 150 CE3 TRP A 10 2.895 4.864 -3.748 1.00 0.00 C ATOM 151 CZ2 TRP A 10 5.686 4.791 -4.096 1.00 0.00 C ATOM 152 CZ3 TRP A 10 3.701 5.876 -3.190 1.00 0.00 C ATOM 153 CH2 TRP A 10 5.097 5.840 -3.374 1.00 0.00 C ATOM 0 H TRP A 10 -0.772 1.797 -6.049 1.00 0.00 H new ATOM 0 HA TRP A 10 1.012 3.795 -6.998 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.873 2.843 -4.705 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.344 1.272 -5.322 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.906 1.077 -6.282 1.00 0.00 H new ATOM 0 HE1 TRP A 10 6.066 2.310 -5.600 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.826 4.898 -3.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.756 4.759 -4.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.250 6.677 -2.623 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.715 6.622 -2.958 1.00 0.00 H new ATOM 164 N SER A 11 1.301 0.868 -8.408 1.00 0.00 N ATOM 165 CA SER A 11 1.757 0.220 -9.631 1.00 0.00 C ATOM 166 C SER A 11 3.274 0.227 -9.824 1.00 0.00 C ATOM 167 O SER A 11 3.770 0.644 -10.867 1.00 0.00 O ATOM 168 CB SER A 11 1.057 0.848 -10.842 1.00 0.00 C ATOM 169 OG SER A 11 -0.344 0.837 -10.659 1.00 0.00 O ATOM 0 H SER A 11 0.623 0.309 -7.891 1.00 0.00 H new ATOM 0 HA SER A 11 1.485 -0.831 -9.537 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.404 1.872 -10.981 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.317 0.298 -11.746 1.00 0.00 H new ATOM 0 HG SER A 11 -0.605 1.587 -10.085 1.00 0.00 H new ATOM 175 N GLY A 12 4.015 -0.287 -8.844 1.00 0.00 N ATOM 176 CA GLY A 12 5.455 -0.393 -8.962 1.00 0.00 C ATOM 177 C GLY A 12 6.052 -0.920 -7.668 1.00 0.00 C ATOM 178 O GLY A 12 5.339 -1.495 -6.833 1.00 0.00 O ATOM 0 H GLY A 12 3.636 -0.634 -7.963 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.711 -1.058 -9.786 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.880 0.583 -9.196 1.00 0.00 H new ATOM 182 N ASN A 13 7.358 -0.709 -7.507 1.00 0.00 N ATOM 183 CA ASN A 13 8.040 -0.908 -6.242 1.00 0.00 C ATOM 184 C ASN A 13 7.816 0.340 -5.384 1.00 0.00 C ATOM 185 O ASN A 13 7.580 1.424 -5.916 1.00 0.00 O ATOM 186 CB ASN A 13 9.533 -1.167 -6.484 1.00 0.00 C ATOM 187 CG ASN A 13 10.259 -1.638 -5.222 1.00 0.00 C ATOM 188 OD1 ASN A 13 10.426 -2.839 -5.009 1.00 0.00 O ATOM 189 ND2 ASN A 13 10.713 -0.709 -4.384 1.00 0.00 N ATOM 0 H ASN A 13 7.970 -0.393 -8.259 1.00 0.00 H new ATOM 0 HA ASN A 13 7.644 -1.779 -5.720 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.646 -1.918 -7.266 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.002 -0.254 -6.849 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.214 -0.985 -3.540 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.560 0.279 -4.586 1.00 0.00 H new ATOM 196 N CYS A 14 7.864 0.197 -4.062 1.00 0.00 N ATOM 197 CA CYS A 14 7.797 1.299 -3.117 1.00 0.00 C ATOM 198 C CYS A 14 8.908 2.311 -3.395 1.00 0.00 C ATOM 199 O CYS A 14 9.963 1.948 -3.917 1.00 0.00 O ATOM 200 CB CYS A 14 7.940 0.745 -1.700 1.00 0.00 C ATOM 201 SG CYS A 14 7.941 2.000 -0.399 1.00 0.00 S ATOM 0 H CYS A 14 7.953 -0.713 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 14 6.838 1.806 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.124 0.047 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 14 8.867 0.176 -1.638 1.00 0.00 H new ATOM 206 N GLY A 15 8.654 3.568 -3.030 1.00 0.00 N ATOM 207 CA GLY A 15 9.597 4.674 -3.096 1.00 0.00 C ATOM 208 C GLY A 15 9.701 5.322 -1.720 1.00 0.00 C ATOM 209 O GLY A 15 10.788 5.465 -1.170 1.00 0.00 O ATOM 0 H GLY A 15 7.744 3.851 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.575 4.316 -3.418 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.267 5.406 -3.833 1.00 0.00 H new ATOM 213 N ASN A 16 8.547 5.692 -1.157 1.00 0.00 N ATOM 214 CA ASN A 16 8.436 6.203 0.202 1.00 0.00 C ATOM 215 C ASN A 16 7.117 5.762 0.829 1.00 0.00 C ATOM 216 O ASN A 16 6.041 6.086 0.321 1.00 0.00 O ATOM 217 CB ASN A 16 8.579 7.730 0.221 1.00 0.00 C ATOM 218 CG ASN A 16 8.797 8.255 1.637 1.00 0.00 C ATOM 219 OD1 ASN A 16 8.396 7.626 2.614 1.00 0.00 O ATOM 220 ND2 ASN A 16 9.411 9.423 1.765 1.00 0.00 N ATOM 0 H ASN A 16 7.653 5.642 -1.645 1.00 0.00 H new ATOM 0 HA ASN A 16 9.248 5.787 0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.417 8.026 -0.411 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.684 8.185 -0.203 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.561 9.821 2.692 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.733 9.923 0.937 1.00 0.00 H new ATOM 227 N THR A 17 7.191 5.053 1.956 1.00 0.00 N ATOM 228 CA THR A 17 6.018 4.605 2.689 1.00 0.00 C ATOM 229 C THR A 17 5.152 5.796 3.127 1.00 0.00 C ATOM 230 O THR A 17 3.923 5.711 3.141 1.00 0.00 O ATOM 231 CB THR A 17 6.446 3.676 3.837 1.00 0.00 C ATOM 232 OG1 THR A 17 5.342 2.934 4.312 1.00 0.00 O ATOM 233 CG2 THR A 17 7.127 4.407 4.999 1.00 0.00 C ATOM 0 H THR A 17 8.074 4.774 2.384 1.00 0.00 H new ATOM 0 HA THR A 17 5.374 4.014 2.038 1.00 0.00 H new ATOM 0 HB THR A 17 7.192 3.002 3.415 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.632 2.347 5.041 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.401 3.688 5.771 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.024 4.910 4.637 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.441 5.144 5.417 1.00 0.00 H new ATOM 241 N ALA A 18 5.783 6.936 3.426 1.00 0.00 N ATOM 242 CA ALA A 18 5.078 8.161 3.773 1.00 0.00 C ATOM 243 C ALA A 18 4.288 8.724 2.588 1.00 0.00 C ATOM 244 O ALA A 18 3.420 9.572 2.795 1.00 0.00 O ATOM 245 CB ALA A 18 6.069 9.196 4.311 1.00 0.00 C ATOM 0 H ALA A 18 6.799 7.029 3.433 1.00 0.00 H new ATOM 0 HA ALA A 18 4.353 7.923 4.551 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.535 10.111 4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.562 8.801 5.199 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.816 9.415 3.548 1.00 0.00 H new ATOM 251 N HIS A 19 4.581 8.287 1.356 1.00 0.00 N ATOM 252 CA HIS A 19 3.742 8.557 0.197 1.00 0.00 C ATOM 253 C HIS A 19 2.716 7.432 0.032 1.00 0.00 C ATOM 254 O HIS A 19 1.535 7.717 -0.154 1.00 0.00 O ATOM 255 CB HIS A 19 4.601 8.742 -1.059 1.00 0.00 C ATOM 256 CG HIS A 19 3.850 9.231 -2.275 1.00 0.00 C ATOM 257 ND1 HIS A 19 4.410 9.218 -3.546 1.00 0.00 N ATOM 258 CD2 HIS A 19 2.575 9.728 -2.382 1.00 0.00 C ATOM 259 CE1 HIS A 19 3.444 9.618 -4.388 1.00 0.00 C ATOM 260 NE2 HIS A 19 2.318 9.929 -3.728 1.00 0.00 N ATOM 0 H HIS A 19 5.411 7.735 1.142 1.00 0.00 H new ATOM 0 HA HIS A 19 3.198 9.489 0.350 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.400 9.449 -0.835 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.075 7.791 -1.301 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.896 9.926 -1.566 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.559 9.681 -5.460 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.442 10.251 -4.138 1.00 0.00 H new ATOM 268 N CYS A 20 3.157 6.167 0.107 1.00 0.00 N ATOM 269 CA CYS A 20 2.280 4.990 0.023 1.00 0.00 C ATOM 270 C CYS A 20 1.024 5.173 0.869 1.00 0.00 C ATOM 271 O CYS A 20 -0.099 5.006 0.395 1.00 0.00 O ATOM 272 CB CYS A 20 3.007 3.743 0.529 1.00 0.00 C ATOM 273 SG CYS A 20 1.940 2.293 0.685 1.00 0.00 S ATOM 0 H CYS A 20 4.142 5.931 0.229 1.00 0.00 H new ATOM 0 HA CYS A 20 2.004 4.873 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.826 3.509 -0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.452 3.962 1.500 1.00 0.00 H new ATOM 278 N ASP A 21 1.239 5.581 2.121 1.00 0.00 N ATOM 279 CA ASP A 21 0.172 5.726 3.090 1.00 0.00 C ATOM 280 C ASP A 21 -0.821 6.803 2.641 1.00 0.00 C ATOM 281 O ASP A 21 -2.011 6.674 2.911 1.00 0.00 O ATOM 282 CB ASP A 21 0.792 6.094 4.443 1.00 0.00 C ATOM 283 CG ASP A 21 -0.276 6.253 5.516 1.00 0.00 C ATOM 284 OD1 ASP A 21 -0.689 5.255 6.104 1.00 0.00 O ATOM 285 OD2 ASP A 21 -0.709 7.522 5.749 1.00 0.00 O ATOM 0 H ASP A 21 2.162 5.818 2.484 1.00 0.00 H new ATOM 0 HA ASP A 21 -0.376 4.788 3.178 1.00 0.00 H new ATOM 0 HB2 ASP A 21 1.500 5.321 4.743 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.355 7.022 4.347 1.00 0.00 H new ATOM 290 N LYS A 22 -0.344 7.843 1.943 1.00 0.00 N ATOM 291 CA LYS A 22 -1.235 8.837 1.359 1.00 0.00 C ATOM 292 C LYS A 22 -1.989 8.208 0.203 1.00 0.00 C ATOM 293 O LYS A 22 -3.212 8.233 0.202 1.00 0.00 O ATOM 294 CB LYS A 22 -0.503 10.086 0.849 1.00 0.00 C ATOM 295 CG LYS A 22 0.351 10.709 1.941 1.00 0.00 C ATOM 296 CD LYS A 22 1.038 11.992 1.443 1.00 0.00 C ATOM 297 CE LYS A 22 1.687 12.811 2.571 1.00 0.00 C ATOM 298 NZ LYS A 22 2.462 11.972 3.509 1.00 0.00 N ATOM 0 H LYS A 22 0.648 8.011 1.774 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.910 9.160 2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.126 9.820 -0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.230 10.816 0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.271 10.938 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.105 9.994 2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.801 11.727 0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.304 12.613 0.929 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.343 13.565 2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.911 13.343 3.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.184 12.554 3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.823 11.568 4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.926 11.203 2.985 1.00 0.00 H new ATOM 311 N GLN A 23 -1.269 7.672 -0.789 1.00 0.00 N ATOM 312 CA GLN A 23 -1.914 7.089 -1.963 1.00 0.00 C ATOM 313 C GLN A 23 -3.047 6.139 -1.600 1.00 0.00 C ATOM 314 O GLN A 23 -4.168 6.274 -2.089 1.00 0.00 O ATOM 315 CB GLN A 23 -0.957 6.454 -2.969 1.00 0.00 C ATOM 316 CG GLN A 23 0.201 7.390 -3.325 1.00 0.00 C ATOM 317 CD GLN A 23 0.201 7.744 -4.804 1.00 0.00 C ATOM 318 OE1 GLN A 23 0.299 8.920 -5.152 1.00 0.00 O ATOM 319 NE2 GLN A 23 0.097 6.743 -5.669 1.00 0.00 N ATOM 0 H GLN A 23 -0.250 7.631 -0.800 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.348 7.947 -2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.560 5.526 -2.557 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.504 6.192 -3.875 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.128 8.302 -2.732 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.147 6.915 -3.064 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.018 5.784 -5.332 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.096 6.933 -6.671 1.00 0.00 H new ATOM 328 N CYS A 24 -2.766 5.193 -0.712 1.00 0.00 N ATOM 329 CA CYS A 24 -3.759 4.228 -0.282 1.00 0.00 C ATOM 330 C CYS A 24 -5.042 4.911 0.199 1.00 0.00 C ATOM 331 O CYS A 24 -6.140 4.462 -0.125 1.00 0.00 O ATOM 332 CB CYS A 24 -3.149 3.354 0.810 1.00 0.00 C ATOM 333 SG CYS A 24 -1.899 2.204 0.211 1.00 0.00 S ATOM 0 H CYS A 24 -1.851 5.077 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.044 3.605 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.703 3.997 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.944 2.790 1.297 1.00 0.00 H new ATOM 338 N GLN A 25 -4.914 6.017 0.933 1.00 0.00 N ATOM 339 CA GLN A 25 -6.048 6.777 1.434 1.00 0.00 C ATOM 340 C GLN A 25 -6.672 7.553 0.263 1.00 0.00 C ATOM 341 O GLN A 25 -7.810 7.318 -0.153 1.00 0.00 O ATOM 342 CB GLN A 25 -5.534 7.716 2.549 1.00 0.00 C ATOM 343 CG GLN A 25 -6.648 8.207 3.484 1.00 0.00 C ATOM 344 CD GLN A 25 -7.696 9.074 2.789 1.00 0.00 C ATOM 345 OE1 GLN A 25 -8.888 8.802 2.877 1.00 0.00 O ATOM 346 NE2 GLN A 25 -7.283 10.121 2.080 1.00 0.00 N ATOM 0 H GLN A 25 -4.010 6.410 1.196 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.820 6.133 1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.779 7.193 3.136 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.044 8.577 2.094 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.142 7.344 3.931 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.201 8.776 4.299 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.287 10.334 2.017 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.962 10.711 1.599 1.00 0.00 H new ATOM 355 N ASP A 26 -5.888 8.499 -0.249 1.00 0.00 N ATOM 356 CA ASP A 26 -6.258 9.540 -1.188 1.00 0.00 C ATOM 357 C ASP A 26 -6.818 8.921 -2.453 1.00 0.00 C ATOM 358 O ASP A 26 -7.925 9.248 -2.876 1.00 0.00 O ATOM 359 CB ASP A 26 -5.038 10.409 -1.512 1.00 0.00 C ATOM 360 CG ASP A 26 -4.558 11.247 -0.325 1.00 0.00 C ATOM 361 OD1 ASP A 26 -4.921 10.971 0.818 1.00 0.00 O ATOM 362 OD2 ASP A 26 -3.727 12.279 -0.626 1.00 0.00 O ATOM 0 H ASP A 26 -4.902 8.557 0.006 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.026 10.170 -0.739 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.223 9.768 -1.848 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.284 11.073 -2.341 1.00 0.00 H new ATOM 367 N TRP A 27 -6.054 8.006 -3.042 1.00 0.00 N ATOM 368 CA TRP A 27 -6.421 7.359 -4.282 1.00 0.00 C ATOM 369 C TRP A 27 -7.322 6.184 -3.903 1.00 0.00 C ATOM 370 O TRP A 27 -8.525 6.203 -4.161 1.00 0.00 O ATOM 371 CB TRP A 27 -5.176 6.809 -4.984 1.00 0.00 C ATOM 372 CG TRP A 27 -4.206 7.759 -5.606 1.00 0.00 C ATOM 373 CD1 TRP A 27 -3.719 8.882 -5.038 1.00 0.00 C ATOM 374 CD2 TRP A 27 -3.514 7.625 -6.877 1.00 0.00 C ATOM 375 NE1 TRP A 27 -2.684 9.378 -5.799 1.00 0.00 N ATOM 376 CE2 TRP A 27 -2.492 8.618 -6.937 1.00 0.00 C ATOM 377 CE3 TRP A 27 -3.609 6.727 -7.958 1.00 0.00 C ATOM 378 CZ2 TRP A 27 -1.563 8.661 -7.988 1.00 0.00 C ATOM 379 CZ3 TRP A 27 -2.667 6.740 -8.999 1.00 0.00 C ATOM 380 CH2 TRP A 27 -1.627 7.680 -8.994 1.00 0.00 C ATOM 0 H TRP A 27 -5.159 7.696 -2.664 1.00 0.00 H new ATOM 0 HA TRP A 27 -6.915 8.063 -4.952 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.627 6.211 -4.256 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -5.515 6.129 -5.765 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.086 9.325 -4.124 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.131 10.199 -5.554 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -4.421 6.016 -7.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.811 9.435 -8.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -2.744 6.025 -9.805 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.872 7.651 -9.766 1.00 0.00 H new ATOM 391 N GLU A 28 -6.748 5.162 -3.260 1.00 0.00 N ATOM 392 CA GLU A 28 -7.233 3.796 -3.437 1.00 0.00 C ATOM 393 C GLU A 28 -8.563 3.579 -2.705 1.00 0.00 C ATOM 394 O GLU A 28 -9.512 3.111 -3.324 1.00 0.00 O ATOM 395 CB GLU A 28 -6.130 2.785 -3.057 1.00 0.00 C ATOM 396 CG GLU A 28 -6.278 1.447 -3.803 1.00 0.00 C ATOM 397 CD GLU A 28 -5.051 0.546 -3.651 1.00 0.00 C ATOM 398 OE1 GLU A 28 -4.041 0.765 -4.330 1.00 0.00 O ATOM 399 OE2 GLU A 28 -5.172 -0.492 -2.780 1.00 0.00 O ATOM 0 H GLU A 28 -5.958 5.255 -2.621 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.457 3.623 -4.490 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.154 3.216 -3.280 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.161 2.604 -1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.157 0.923 -3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.451 1.643 -4.861 1.00 0.00 H new ATOM 406 N LYS A 29 -8.612 3.918 -1.409 1.00 0.00 N ATOM 407 CA LYS A 29 -9.737 4.176 -0.521 1.00 0.00 C ATOM 408 C LYS A 29 -9.543 3.413 0.798 1.00 0.00 C ATOM 409 O LYS A 29 -10.482 2.859 1.367 1.00 0.00 O ATOM 410 CB LYS A 29 -11.108 3.936 -1.150 1.00 0.00 C ATOM 411 CG LYS A 29 -11.582 5.022 -2.130 1.00 0.00 C ATOM 412 CD LYS A 29 -11.909 6.343 -1.401 1.00 0.00 C ATOM 413 CE LYS A 29 -11.239 7.567 -2.035 1.00 0.00 C ATOM 414 NZ LYS A 29 -9.768 7.454 -2.070 1.00 0.00 N ATOM 0 H LYS A 29 -7.737 4.031 -0.897 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.739 5.246 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.086 2.981 -1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.844 3.844 -0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.809 5.200 -2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.466 4.671 -2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.989 6.490 -1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.594 6.263 -0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.614 7.697 -3.050 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.518 8.460 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.355 8.372 -2.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.419 7.173 -1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.491 6.738 -2.771 1.00 0.00 H new ATOM 427 N ALA A 30 -8.304 3.358 1.274 1.00 0.00 N ATOM 428 CA ALA A 30 -7.920 2.570 2.426 1.00 0.00 C ATOM 429 C ALA A 30 -8.073 3.388 3.703 1.00 0.00 C ATOM 430 O ALA A 30 -8.138 4.615 3.659 1.00 0.00 O ATOM 431 CB ALA A 30 -6.464 2.166 2.231 1.00 0.00 C ATOM 0 H ALA A 30 -7.528 3.872 0.858 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.556 1.690 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.135 1.568 3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.368 1.580 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.845 3.060 2.155 1.00 0.00 H new ATOM 437 N SER A 31 -8.047 2.716 4.855 1.00 0.00 N ATOM 438 CA SER A 31 -7.836 3.352 6.127 1.00 0.00 C ATOM 439 C SER A 31 -6.464 4.029 6.135 1.00 0.00 C ATOM 440 O SER A 31 -6.330 5.147 6.620 1.00 0.00 O ATOM 441 CB SER A 31 -7.936 2.270 7.199 1.00 0.00 C ATOM 442 OG SER A 31 -9.141 1.529 7.060 1.00 0.00 O ATOM 0 H SER A 31 -8.175 1.706 4.916 1.00 0.00 H new ATOM 0 HA SER A 31 -8.581 4.124 6.320 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.081 1.598 7.125 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.897 2.727 8.188 1.00 0.00 H new ATOM 0 HG SER A 31 -9.883 2.033 7.455 1.00 0.00 H new ATOM 448 N HIS A 32 -5.440 3.341 5.612 1.00 0.00 N ATOM 449 CA HIS A 32 -4.090 3.880 5.497 1.00 0.00 C ATOM 450 C HIS A 32 -3.263 2.973 4.575 1.00 0.00 C ATOM 451 O HIS A 32 -3.800 2.003 4.031 1.00 0.00 O ATOM 452 CB HIS A 32 -3.473 4.032 6.903 1.00 0.00 C ATOM 453 CG HIS A 32 -2.652 2.861 7.349 1.00 0.00 C ATOM 454 ND1 HIS A 32 -1.271 2.837 7.422 1.00 0.00 N ATOM 455 CD2 HIS A 32 -3.118 1.628 7.671 1.00 0.00 C ATOM 456 CE1 HIS A 32 -0.953 1.579 7.786 1.00 0.00 C ATOM 457 NE2 HIS A 32 -2.045 0.816 7.962 1.00 0.00 N ATOM 0 H HIS A 32 -5.532 2.389 5.256 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.105 4.873 5.048 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.848 4.925 6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.275 4.193 7.623 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -0.629 3.608 7.239 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.157 1.333 7.695 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.059 1.226 7.920 1.00 0.00 H new ATOM 465 N GLY A 33 -1.956 3.243 4.450 1.00 0.00 N ATOM 466 CA GLY A 33 -1.016 2.386 3.738 1.00 0.00 C ATOM 467 C GLY A 33 0.335 2.265 4.435 1.00 0.00 C ATOM 468 O GLY A 33 0.582 2.925 5.441 1.00 0.00 O ATOM 0 H GLY A 33 -1.523 4.076 4.849 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.451 1.393 3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.865 2.780 2.733 1.00 0.00 H new ATOM 472 N ALA A 34 1.194 1.386 3.916 1.00 0.00 N ATOM 473 CA ALA A 34 2.502 1.073 4.466 1.00 0.00 C ATOM 474 C ALA A 34 3.244 0.173 3.472 1.00 0.00 C ATOM 475 O ALA A 34 2.643 -0.762 2.944 1.00 0.00 O ATOM 476 CB ALA A 34 2.321 0.376 5.820 1.00 0.00 C ATOM 0 H ALA A 34 0.984 0.856 3.070 1.00 0.00 H new ATOM 0 HA ALA A 34 3.087 1.979 4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.298 0.137 6.240 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.785 1.037 6.501 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.751 -0.543 5.683 1.00 0.00 H new ATOM 482 N CYS A 35 4.525 0.434 3.192 1.00 0.00 N ATOM 483 CA CYS A 35 5.312 -0.388 2.283 1.00 0.00 C ATOM 484 C CYS A 35 5.786 -1.665 2.978 1.00 0.00 C ATOM 485 O CYS A 35 6.045 -1.648 4.183 1.00 0.00 O ATOM 486 CB CYS A 35 6.523 0.397 1.790 1.00 0.00 C ATOM 487 SG CYS A 35 6.135 1.678 0.575 1.00 0.00 S ATOM 0 H CYS A 35 5.039 1.220 3.590 1.00 0.00 H new ATOM 0 HA CYS A 35 4.681 -0.661 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.013 0.861 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.238 -0.299 1.351 1.00 0.00 H new ATOM 492 N HIS A 36 5.923 -2.774 2.242 1.00 0.00 N ATOM 493 CA HIS A 36 6.630 -3.964 2.719 1.00 0.00 C ATOM 494 C HIS A 36 7.230 -4.739 1.560 1.00 0.00 C ATOM 495 O HIS A 36 6.764 -4.631 0.429 1.00 0.00 O ATOM 496 CB HIS A 36 5.740 -4.945 3.487 1.00 0.00 C ATOM 497 CG HIS A 36 4.432 -4.407 3.957 1.00 0.00 C ATOM 498 ND1 HIS A 36 4.317 -3.477 4.972 1.00 0.00 N ATOM 499 CD2 HIS A 36 3.190 -4.694 3.474 1.00 0.00 C ATOM 500 CE1 HIS A 36 3.004 -3.306 5.159 1.00 0.00 C ATOM 501 NE2 HIS A 36 2.290 -4.060 4.307 1.00 0.00 N ATOM 0 H HIS A 36 5.546 -2.870 1.299 1.00 0.00 H new ATOM 0 HA HIS A 36 7.395 -3.577 3.392 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.548 -5.807 2.849 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.294 -5.307 4.353 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.076 -3.016 5.474 1.00 0.00 H new ATOM 0 HD2 HIS A 36 2.956 -5.298 2.610 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.574 -2.647 5.899 1.00 0.00 H new ATOM 509 N LYS A 37 8.168 -5.629 1.887 1.00 0.00 N ATOM 510 CA LYS A 37 8.709 -6.591 0.949 1.00 0.00 C ATOM 511 C LYS A 37 7.782 -7.807 0.884 1.00 0.00 C ATOM 512 O LYS A 37 7.284 -8.285 1.908 1.00 0.00 O ATOM 513 CB LYS A 37 10.133 -6.950 1.376 1.00 0.00 C ATOM 514 CG LYS A 37 10.870 -7.804 0.337 1.00 0.00 C ATOM 515 CD LYS A 37 12.147 -8.467 0.892 1.00 0.00 C ATOM 516 CE LYS A 37 13.421 -7.670 0.562 1.00 0.00 C ATOM 517 NZ LYS A 37 14.622 -8.526 0.447 1.00 0.00 N ATOM 0 H LYS A 37 8.572 -5.696 2.821 1.00 0.00 H new ATOM 0 HA LYS A 37 8.764 -6.176 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.696 -6.033 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.098 -7.489 2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.197 -8.578 -0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.134 -7.179 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.058 -8.570 1.973 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.236 -9.473 0.483 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.274 -7.131 -0.374 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.587 -6.922 1.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.475 -7.931 0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.651 -9.192 1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.586 -9.057 -0.446 1.00 0.00 H new ATOM 530 N ARG A 38 7.544 -8.292 -0.336 1.00 0.00 N ATOM 531 CA ARG A 38 6.843 -9.527 -0.644 1.00 0.00 C ATOM 532 C ARG A 38 7.500 -10.104 -1.897 1.00 0.00 C ATOM 533 O ARG A 38 7.702 -9.367 -2.859 1.00 0.00 O ATOM 534 CB ARG A 38 5.372 -9.230 -0.954 1.00 0.00 C ATOM 535 CG ARG A 38 4.543 -8.671 0.210 1.00 0.00 C ATOM 536 CD ARG A 38 4.288 -9.695 1.322 1.00 0.00 C ATOM 537 NE ARG A 38 3.432 -9.125 2.381 1.00 0.00 N ATOM 538 CZ ARG A 38 3.869 -8.589 3.534 1.00 0.00 C ATOM 539 NH1 ARG A 38 5.181 -8.406 3.739 1.00 0.00 N ATOM 540 NH2 ARG A 38 2.990 -8.225 4.476 1.00 0.00 N ATOM 0 H ARG A 38 7.854 -7.803 -1.176 1.00 0.00 H new ATOM 0 HA ARG A 38 6.892 -10.218 0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.331 -8.519 -1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 38 4.901 -10.149 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 38 5.058 -7.808 0.632 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.586 -8.315 -0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 38 3.812 -10.581 0.903 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.238 -10.016 1.750 1.00 0.00 H new ATOM 0 HE ARG A 38 2.424 -9.139 2.225 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.852 -8.674 3.019 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.508 -7.999 4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.991 -8.355 4.318 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.320 -7.818 5.351 1.00 0.00 H new ATOM 553 N GLU A 39 7.870 -11.390 -1.894 1.00 0.00 N ATOM 554 CA GLU A 39 8.551 -12.028 -3.023 1.00 0.00 C ATOM 555 C GLU A 39 9.758 -11.193 -3.476 1.00 0.00 C ATOM 556 O GLU A 39 9.993 -11.008 -4.667 1.00 0.00 O ATOM 557 CB GLU A 39 7.555 -12.257 -4.172 1.00 0.00 C ATOM 558 CG GLU A 39 6.369 -13.140 -3.755 1.00 0.00 C ATOM 559 CD GLU A 39 5.411 -13.393 -4.917 1.00 0.00 C ATOM 560 OE1 GLU A 39 5.496 -12.715 -5.938 1.00 0.00 O ATOM 561 OE2 GLU A 39 4.500 -14.384 -4.734 1.00 0.00 O ATOM 0 H GLU A 39 7.705 -12.017 -1.107 1.00 0.00 H new ATOM 0 HA GLU A 39 8.933 -12.998 -2.706 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.182 -11.295 -4.522 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.073 -12.722 -5.010 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.741 -14.092 -3.377 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.830 -12.661 -2.938 1.00 0.00 H new ATOM 568 N ASN A 40 10.492 -10.640 -2.506 1.00 0.00 N ATOM 569 CA ASN A 40 11.620 -9.735 -2.658 1.00 0.00 C ATOM 570 C ASN A 40 11.272 -8.339 -3.194 1.00 0.00 C ATOM 571 O ASN A 40 12.113 -7.446 -3.151 1.00 0.00 O ATOM 572 CB ASN A 40 12.714 -10.401 -3.484 1.00 0.00 C ATOM 573 CG ASN A 40 14.063 -9.708 -3.288 1.00 0.00 C ATOM 574 OD1 ASN A 40 14.456 -9.417 -2.159 1.00 0.00 O ATOM 575 ND2 ASN A 40 14.787 -9.446 -4.371 1.00 0.00 N ATOM 0 H ASN A 40 10.293 -10.832 -1.524 1.00 0.00 H new ATOM 0 HA ASN A 40 11.985 -9.542 -1.649 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.798 -11.450 -3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.441 -10.377 -4.539 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.696 -8.992 -4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.434 -9.699 -5.294 1.00 0.00 H new ATOM 582 N HIS A 41 10.041 -8.123 -3.662 1.00 0.00 N ATOM 583 CA HIS A 41 9.583 -6.867 -4.232 1.00 0.00 C ATOM 584 C HIS A 41 8.975 -6.016 -3.125 1.00 0.00 C ATOM 585 O HIS A 41 8.052 -6.461 -2.446 1.00 0.00 O ATOM 586 CB HIS A 41 8.557 -7.143 -5.333 1.00 0.00 C ATOM 587 CG HIS A 41 9.143 -7.961 -6.460 1.00 0.00 C ATOM 588 ND1 HIS A 41 10.046 -7.455 -7.383 1.00 0.00 N ATOM 589 CD2 HIS A 41 8.954 -9.288 -6.745 1.00 0.00 C ATOM 590 CE1 HIS A 41 10.418 -8.494 -8.152 1.00 0.00 C ATOM 591 NE2 HIS A 41 9.775 -9.619 -7.803 1.00 0.00 N ATOM 0 H HIS A 41 9.318 -8.843 -3.652 1.00 0.00 H new ATOM 0 HA HIS A 41 10.420 -6.328 -4.675 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.703 -7.670 -4.909 1.00 0.00 H new ATOM 0 HB3 HIS A 41 8.185 -6.197 -5.727 1.00 0.00 H new ATOM 0 HD2 HIS A 41 8.280 -9.958 -6.231 1.00 0.00 H new ATOM 0 HE1 HIS A 41 11.143 -8.431 -8.950 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.874 -10.538 -8.235 1.00 0.00 H new ATOM 599 N TRP A 42 9.496 -4.808 -2.923 1.00 0.00 N ATOM 600 CA TRP A 42 8.912 -3.873 -1.983 1.00 0.00 C ATOM 601 C TRP A 42 7.661 -3.259 -2.584 1.00 0.00 C ATOM 602 O TRP A 42 7.764 -2.451 -3.494 1.00 0.00 O ATOM 603 CB TRP A 42 9.958 -2.856 -1.549 1.00 0.00 C ATOM 604 CG TRP A 42 10.882 -3.387 -0.512 1.00 0.00 C ATOM 605 CD1 TRP A 42 11.944 -4.183 -0.743 1.00 0.00 C ATOM 606 CD2 TRP A 42 10.802 -3.232 0.931 1.00 0.00 C ATOM 607 NE1 TRP A 42 12.575 -4.473 0.447 1.00 0.00 N ATOM 608 CE2 TRP A 42 11.887 -3.938 1.517 1.00 0.00 C ATOM 609 CE3 TRP A 42 9.852 -2.675 1.811 1.00 0.00 C ATOM 610 CZ2 TRP A 42 12.013 -4.100 2.902 1.00 0.00 C ATOM 611 CZ3 TRP A 42 10.025 -2.731 3.202 1.00 0.00 C ATOM 612 CH2 TRP A 42 11.092 -3.465 3.753 1.00 0.00 C ATOM 0 H TRP A 42 10.325 -4.459 -3.403 1.00 0.00 H new ATOM 0 HA TRP A 42 8.594 -4.384 -1.074 1.00 0.00 H new ATOM 0 HB2 TRP A 42 10.536 -2.543 -2.418 1.00 0.00 H new ATOM 0 HB3 TRP A 42 9.457 -1.968 -1.163 1.00 0.00 H new ATOM 0 HD1 TRP A 42 12.254 -4.540 -1.714 1.00 0.00 H new ATOM 0 HE1 TRP A 42 13.437 -5.012 0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 42 8.973 -2.195 1.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 12.808 -4.705 3.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 9.338 -2.210 3.852 1.00 0.00 H new ATOM 0 HH2 TRP A 42 11.203 -3.540 4.825 1.00 0.00 H new ATOM 623 N LYS A 43 6.475 -3.649 -2.120 1.00 0.00 N ATOM 624 CA LYS A 43 5.219 -3.077 -2.561 1.00 0.00 C ATOM 625 C LYS A 43 4.752 -2.077 -1.518 1.00 0.00 C ATOM 626 O LYS A 43 4.790 -2.363 -0.321 1.00 0.00 O ATOM 627 CB LYS A 43 4.162 -4.176 -2.704 1.00 0.00 C ATOM 628 CG LYS A 43 4.748 -5.471 -3.252 1.00 0.00 C ATOM 629 CD LYS A 43 5.383 -5.314 -4.647 1.00 0.00 C ATOM 630 CE LYS A 43 4.393 -5.046 -5.802 1.00 0.00 C ATOM 631 NZ LYS A 43 3.936 -3.640 -5.941 1.00 0.00 N ATOM 0 H LYS A 43 6.366 -4.381 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 43 5.360 -2.589 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.706 -4.368 -1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.368 -3.830 -3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.502 -5.842 -2.558 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.962 -6.224 -3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.101 -4.495 -4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.944 -6.220 -4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.862 -5.351 -6.737 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.519 -5.681 -5.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.808 -3.415 -6.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.032 -3.518 -5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.647 -3.002 -5.531 1.00 0.00 H new ATOM 644 N CYS A 44 4.233 -0.944 -1.975 1.00 0.00 N ATOM 645 CA CYS A 44 3.261 -0.212 -1.186 1.00 0.00 C ATOM 646 C CYS A 44 2.053 -1.117 -0.950 1.00 0.00 C ATOM 647 O CYS A 44 1.587 -1.761 -1.890 1.00 0.00 O ATOM 648 CB CYS A 44 2.894 1.074 -1.908 1.00 0.00 C ATOM 649 SG CYS A 44 1.410 1.881 -1.277 1.00 0.00 S ATOM 0 H CYS A 44 4.466 -0.521 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 44 3.668 0.070 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.730 1.769 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.752 0.855 -2.966 1.00 0.00 H new ATOM 654 N PHE A 45 1.596 -1.225 0.301 1.00 0.00 N ATOM 655 CA PHE A 45 0.392 -1.952 0.671 1.00 0.00 C ATOM 656 C PHE A 45 -0.585 -0.979 1.307 1.00 0.00 C ATOM 657 O PHE A 45 -0.179 0.012 1.911 1.00 0.00 O ATOM 658 CB PHE A 45 0.723 -3.063 1.671 1.00 0.00 C ATOM 659 CG PHE A 45 0.817 -4.444 1.073 1.00 0.00 C ATOM 660 CD1 PHE A 45 1.928 -4.782 0.288 1.00 0.00 C ATOM 661 CD2 PHE A 45 -0.198 -5.388 1.299 1.00 0.00 C ATOM 662 CE1 PHE A 45 2.030 -6.069 -0.264 1.00 0.00 C ATOM 663 CE2 PHE A 45 -0.091 -6.682 0.762 1.00 0.00 C ATOM 664 CZ PHE A 45 1.022 -7.021 -0.027 1.00 0.00 C ATOM 0 H PHE A 45 2.068 -0.798 1.098 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.044 -2.404 -0.220 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.671 -2.827 2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.040 -3.071 2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 45 2.705 -4.053 0.108 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.063 -5.119 1.887 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.884 -6.329 -0.872 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.861 -7.414 0.955 1.00 0.00 H new ATOM 0 HZ PHE A 45 1.103 -8.011 -0.451 1.00 0.00 H new ATOM 674 N CYS A 46 -1.867 -1.307 1.190 1.00 0.00 N ATOM 675 CA CYS A 46 -2.995 -0.534 1.653 1.00 0.00 C ATOM 676 C CYS A 46 -3.806 -1.405 2.592 1.00 0.00 C ATOM 677 O CYS A 46 -3.772 -2.632 2.507 1.00 0.00 O ATOM 678 CB CYS A 46 -3.844 -0.142 0.446 1.00 0.00 C ATOM 679 SG CYS A 46 -3.024 0.825 -0.848 1.00 0.00 S ATOM 0 H CYS A 46 -2.155 -2.176 0.740 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.668 0.367 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.233 -1.054 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.702 0.428 0.804 1.00 0.00 H new ATOM 684 N TYR A 47 -4.496 -0.753 3.519 1.00 0.00 N ATOM 685 CA TYR A 47 -5.132 -1.375 4.665 1.00 0.00 C ATOM 686 C TYR A 47 -6.533 -0.796 4.753 1.00 0.00 C ATOM 687 O TYR A 47 -6.668 0.366 5.127 1.00 0.00 O ATOM 688 CB TYR A 47 -4.309 -0.976 5.894 1.00 0.00 C ATOM 689 CG TYR A 47 -3.014 -1.737 6.022 1.00 0.00 C ATOM 690 CD1 TYR A 47 -1.899 -1.385 5.243 1.00 0.00 C ATOM 691 CD2 TYR A 47 -2.938 -2.825 6.905 1.00 0.00 C ATOM 692 CE1 TYR A 47 -0.755 -2.196 5.251 1.00 0.00 C ATOM 693 CE2 TYR A 47 -1.794 -3.629 6.925 1.00 0.00 C ATOM 694 CZ TYR A 47 -0.727 -3.338 6.064 1.00 0.00 C ATOM 695 OH TYR A 47 0.330 -4.191 6.022 1.00 0.00 O ATOM 0 H TYR A 47 -4.631 0.258 3.489 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.186 -2.461 4.594 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.091 0.091 5.845 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -4.907 -1.138 6.791 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.923 -0.490 4.638 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.762 -3.041 7.569 1.00 0.00 H new ATOM 0 HE1 TYR A 47 0.097 -1.943 4.637 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.733 -4.470 7.600 1.00 0.00 H new ATOM 0 HH TYR A 47 0.679 -4.235 5.107 1.00 0.00 H new ATOM 705 N PHE A 48 -7.566 -1.551 4.369 1.00 0.00 N ATOM 706 CA PHE A 48 -8.916 -1.030 4.368 1.00 0.00 C ATOM 707 C PHE A 48 -9.609 -1.442 5.667 1.00 0.00 C ATOM 708 O PHE A 48 -9.042 -2.205 6.442 1.00 0.00 O ATOM 709 CB PHE A 48 -9.609 -1.671 3.159 1.00 0.00 C ATOM 710 CG PHE A 48 -9.274 -1.052 1.814 1.00 0.00 C ATOM 711 CD1 PHE A 48 -7.972 -1.141 1.277 1.00 0.00 C ATOM 712 CD2 PHE A 48 -10.275 -0.374 1.091 1.00 0.00 C ATOM 713 CE1 PHE A 48 -7.669 -0.515 0.056 1.00 0.00 C ATOM 714 CE2 PHE A 48 -9.983 0.193 -0.159 1.00 0.00 C ATOM 715 CZ PHE A 48 -8.678 0.139 -0.668 1.00 0.00 C ATOM 0 H PHE A 48 -7.484 -2.519 4.058 1.00 0.00 H new ATOM 0 HA PHE A 48 -8.945 0.058 4.303 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.346 -2.728 3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -10.687 -1.615 3.308 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -7.207 -1.691 1.805 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -11.271 -0.290 1.500 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -6.659 -0.537 -0.326 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -10.765 0.672 -0.730 1.00 0.00 H new ATOM 0 HZ PHE A 48 -8.449 0.601 -1.617 1.00 0.00 H new ATOM 725 N ASN A 49 -10.875 -1.031 5.820 1.00 0.00 N ATOM 726 CA ASN A 49 -11.799 -1.355 6.913 1.00 0.00 C ATOM 727 C ASN A 49 -11.119 -1.548 8.280 1.00 0.00 C ATOM 728 O ASN A 49 -11.502 -2.431 9.046 1.00 0.00 O ATOM 729 CB ASN A 49 -12.777 -2.483 6.527 1.00 0.00 C ATOM 730 CG ASN A 49 -12.197 -3.895 6.566 1.00 0.00 C ATOM 731 OD1 ASN A 49 -12.530 -4.692 7.440 1.00 0.00 O ATOM 732 ND2 ASN A 49 -11.353 -4.245 5.603 1.00 0.00 N ATOM 0 H ASN A 49 -11.311 -0.418 5.131 1.00 0.00 H new ATOM 0 HA ASN A 49 -12.411 -0.465 7.062 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -13.635 -2.442 7.198 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -13.150 -2.289 5.521 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -10.969 -5.190 5.580 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -11.089 -3.569 4.886 1.00 0.00 H new ATOM 739 N CYS A 50 -10.108 -0.736 8.601 1.00 0.00 N ATOM 740 CA CYS A 50 -9.209 -1.037 9.711 1.00 0.00 C ATOM 741 C CYS A 50 -9.830 -0.707 11.063 1.00 0.00 C ATOM 742 O CYS A 50 -10.098 -1.651 11.869 1.00 0.00 O ATOM 743 CB CYS A 50 -7.875 -0.338 9.498 1.00 0.00 C ATOM 744 SG CYS A 50 -6.626 -0.524 10.789 1.00 0.00 S ATOM 745 OXT CYS A 50 -10.076 0.498 11.379 1.00 0.00 O ATOM 0 H CYS A 50 -9.895 0.131 8.108 1.00 0.00 H new ATOM 0 HA CYS A 50 -9.031 -2.112 9.727 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.450 -0.701 8.563 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.069 0.727 9.368 1.00 0.00 H new TER 750 CYS A 50