USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 325 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 21 THR OG1 : rot -11:sc= -0.0963! USER MOD Set 1.2: A 38 LYS NZ :NH3+ -115:sc= 0.324 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ -142:sc= -1.11! (180deg=-2.26!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 4 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.32) USER MOD Single : A 11 SER OG : rot -160:sc= 0.0995 USER MOD Single : A 13 ASN : amide:sc= -0.309! K(o=-0.31!,f=-1.3) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN :FLIP amide:sc= -1.29 F(o=-4!,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ 172:sc= -0.391 (180deg=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.931 21.898 6.336 1.00 0.00 N ATOM 2 CA PHE A 1 1.534 20.749 7.192 1.00 0.00 C ATOM 3 C PHE A 1 0.403 19.951 6.553 1.00 0.00 C ATOM 4 O PHE A 1 -0.584 19.616 7.211 1.00 0.00 O ATOM 5 CB PHE A 1 1.095 21.285 8.556 1.00 0.00 C ATOM 6 CG PHE A 1 -0.285 21.877 8.551 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.744 22.591 7.456 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.123 21.719 9.644 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.014 23.138 7.450 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.395 22.263 9.643 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.840 22.973 8.545 1.00 0.00 C ATOM 0 H1 PHE A 1 2.963 22.020 6.375 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.641 21.716 5.354 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.467 22.763 6.679 1.00 0.00 H new ATOM 0 HA PHE A 1 2.386 20.079 7.307 1.00 0.00 H new ATOM 0 HB2 PHE A 1 1.132 20.475 9.285 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.806 22.043 8.886 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.102 22.722 6.597 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.779 21.165 10.505 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.360 23.693 6.591 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.039 22.133 10.500 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.833 23.399 8.542 1.00 0.00 H new ATOM 23 N VAL A 2 0.552 19.649 5.268 1.00 0.00 N ATOM 24 CA VAL A 2 -0.457 18.889 4.539 1.00 0.00 C ATOM 25 C VAL A 2 0.039 17.486 4.211 1.00 0.00 C ATOM 26 O VAL A 2 1.230 17.277 3.975 1.00 0.00 O ATOM 27 CB VAL A 2 -0.856 19.596 3.231 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.297 19.275 2.867 1.00 0.00 C ATOM 29 CG2 VAL A 2 -0.649 21.098 3.350 1.00 0.00 C ATOM 0 H VAL A 2 1.362 19.919 4.710 1.00 0.00 H new ATOM 0 HA VAL A 2 -1.329 18.820 5.189 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.214 19.227 2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.560 19.784 1.940 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.408 18.199 2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.958 19.612 3.666 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.937 21.580 2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.263 21.487 4.163 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.401 21.305 3.557 1.00 0.00 H new ATOM 39 N GLN A 3 -0.880 16.526 4.197 1.00 0.00 N ATOM 40 CA GLN A 3 -0.535 15.142 3.894 1.00 0.00 C ATOM 41 C GLN A 3 -0.163 14.985 2.424 1.00 0.00 C ATOM 42 O GLN A 3 -1.034 14.873 1.562 1.00 0.00 O ATOM 43 CB GLN A 3 -1.704 14.216 4.238 1.00 0.00 C ATOM 44 CG GLN A 3 -2.941 14.954 4.722 1.00 0.00 C ATOM 45 CD GLN A 3 -2.964 15.126 6.229 1.00 0.00 C ATOM 46 OE1 GLN A 3 -2.743 16.222 6.745 1.00 0.00 O ATOM 47 NE2 GLN A 3 -3.234 14.040 6.945 1.00 0.00 N ATOM 0 H GLN A 3 -1.869 16.681 4.392 1.00 0.00 H new ATOM 0 HA GLN A 3 0.328 14.867 4.501 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.963 13.628 3.357 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -1.386 13.513 5.008 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.984 15.934 4.247 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.831 14.409 4.408 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.411 13.151 6.477 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.264 14.095 7.963 1.00 0.00 H new ATOM 56 N HIS A 4 1.136 14.983 2.144 1.00 0.00 N ATOM 57 CA HIS A 4 1.623 14.845 0.776 1.00 0.00 C ATOM 58 C HIS A 4 1.949 13.391 0.452 1.00 0.00 C ATOM 59 O HIS A 4 3.091 13.057 0.131 1.00 0.00 O ATOM 60 CB HIS A 4 2.861 15.717 0.564 1.00 0.00 C ATOM 61 CG HIS A 4 2.835 16.490 -0.718 1.00 0.00 C ATOM 62 ND1 HIS A 4 2.047 16.138 -1.794 1.00 0.00 N ATOM 63 CD2 HIS A 4 3.504 17.605 -1.094 1.00 0.00 C ATOM 64 CE1 HIS A 4 2.232 17.002 -2.775 1.00 0.00 C ATOM 65 NE2 HIS A 4 3.111 17.902 -2.376 1.00 0.00 N ATOM 0 H HIS A 4 1.870 15.075 2.846 1.00 0.00 H new ATOM 0 HA HIS A 4 0.832 15.176 0.103 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.952 16.414 1.397 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.748 15.084 0.579 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.214 18.158 -0.497 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.747 16.977 -3.740 1.00 0.00 H new ATOM 0 HE2 HIS A 4 3.445 18.691 -2.930 1.00 0.00 H new ATOM 74 N ARG A 5 0.940 12.530 0.533 1.00 0.00 N ATOM 75 CA ARG A 5 1.122 11.112 0.242 1.00 0.00 C ATOM 76 C ARG A 5 -0.008 10.590 -0.639 1.00 0.00 C ATOM 77 O ARG A 5 -1.156 11.012 -0.509 1.00 0.00 O ATOM 78 CB ARG A 5 1.187 10.302 1.539 1.00 0.00 C ATOM 79 CG ARG A 5 0.817 11.100 2.778 1.00 0.00 C ATOM 80 CD ARG A 5 1.322 10.424 4.042 1.00 0.00 C ATOM 81 NE ARG A 5 2.090 9.217 3.747 1.00 0.00 N ATOM 82 CZ ARG A 5 2.597 8.420 4.681 1.00 0.00 C ATOM 83 NH1 ARG A 5 2.418 8.701 5.964 1.00 0.00 N ATOM 84 NH2 ARG A 5 3.285 7.340 4.333 1.00 0.00 N ATOM 0 H ARG A 5 -0.011 12.788 0.797 1.00 0.00 H new ATOM 0 HA ARG A 5 2.064 10.997 -0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.517 9.446 1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.196 9.907 1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.238 12.103 2.706 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.266 11.212 2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.944 11.122 4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.476 10.169 4.680 1.00 0.00 H new ATOM 0 HE ARG A 5 2.246 8.972 2.769 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.890 9.530 6.236 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.808 8.088 6.680 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.425 7.121 3.347 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.674 6.729 5.052 1.00 0.00 H new ATOM 98 N PRO A 6 0.312 9.661 -1.550 1.00 0.00 N ATOM 99 CA PRO A 6 -0.671 9.074 -2.462 1.00 0.00 C ATOM 100 C PRO A 6 -1.571 8.058 -1.767 1.00 0.00 C ATOM 101 O PRO A 6 -1.655 6.902 -2.183 1.00 0.00 O ATOM 102 CB PRO A 6 0.199 8.389 -3.516 1.00 0.00 C ATOM 103 CG PRO A 6 1.454 8.036 -2.795 1.00 0.00 C ATOM 104 CD PRO A 6 1.663 9.111 -1.761 1.00 0.00 C ATOM 0 HA PRO A 6 -1.352 9.821 -2.870 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.290 7.502 -3.918 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.398 9.052 -4.358 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.370 7.056 -2.326 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.298 7.989 -3.483 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.078 8.704 -0.839 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.356 9.875 -2.113 1.00 0.00 H new ATOM 112 N ARG A 7 -2.241 8.497 -0.706 1.00 0.00 N ATOM 113 CA ARG A 7 -3.133 7.625 0.049 1.00 0.00 C ATOM 114 C ARG A 7 -2.382 6.415 0.588 1.00 0.00 C ATOM 115 O ARG A 7 -1.358 6.011 0.036 1.00 0.00 O ATOM 116 CB ARG A 7 -4.297 7.163 -0.829 1.00 0.00 C ATOM 117 CG ARG A 7 -4.547 8.059 -2.031 1.00 0.00 C ATOM 118 CD ARG A 7 -5.426 7.371 -3.063 1.00 0.00 C ATOM 119 NE ARG A 7 -4.641 6.795 -4.151 1.00 0.00 N ATOM 120 CZ ARG A 7 -4.694 7.230 -5.406 1.00 0.00 C ATOM 121 NH1 ARG A 7 -5.489 8.240 -5.727 1.00 0.00 N ATOM 122 NH2 ARG A 7 -3.949 6.655 -6.340 1.00 0.00 N ATOM 0 H ARG A 7 -2.183 9.451 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.526 8.194 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.098 6.149 -1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.203 7.120 -0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.023 8.984 -1.705 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.595 8.333 -2.486 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.007 6.586 -2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.138 8.089 -3.470 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.018 6.016 -3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.062 8.686 -5.010 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.528 8.572 -6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.335 5.878 -6.096 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.990 6.989 -7.303 1.00 0.00 H new ATOM 136 N ASP A 8 -2.899 5.837 1.667 1.00 0.00 N ATOM 137 CA ASP A 8 -2.281 4.671 2.274 1.00 0.00 C ATOM 138 C ASP A 8 -3.107 3.429 1.998 1.00 0.00 C ATOM 139 O ASP A 8 -3.910 3.396 1.065 1.00 0.00 O ATOM 140 CB ASP A 8 -2.147 4.862 3.784 1.00 0.00 C ATOM 141 CG ASP A 8 -0.707 4.803 4.254 1.00 0.00 C ATOM 142 OD1 ASP A 8 0.018 5.804 4.073 1.00 0.00 O ATOM 143 OD2 ASP A 8 -0.304 3.755 4.802 1.00 0.00 O ATOM 0 H ASP A 8 -3.745 6.160 2.137 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.290 4.549 1.838 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.578 5.823 4.064 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.724 4.092 4.296 1.00 0.00 H new ATOM 148 N CYS A 9 -2.914 2.414 2.823 1.00 0.00 N ATOM 149 CA CYS A 9 -3.646 1.167 2.682 1.00 0.00 C ATOM 150 C CYS A 9 -4.757 1.074 3.716 1.00 0.00 C ATOM 151 O CYS A 9 -5.869 0.655 3.408 1.00 0.00 O ATOM 152 CB CYS A 9 -2.705 -0.026 2.833 1.00 0.00 C ATOM 153 SG CYS A 9 -3.453 -1.618 2.364 1.00 0.00 S ATOM 0 H CYS A 9 -2.254 2.430 3.600 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.089 1.149 1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.819 0.143 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.370 -0.084 3.869 1.00 0.00 H new ATOM 158 N GLU A 10 -4.444 1.466 4.944 1.00 0.00 N ATOM 159 CA GLU A 10 -5.412 1.417 6.029 1.00 0.00 C ATOM 160 C GLU A 10 -6.585 2.355 5.767 1.00 0.00 C ATOM 161 O GLU A 10 -7.707 2.100 6.205 1.00 0.00 O ATOM 162 CB GLU A 10 -4.735 1.780 7.351 1.00 0.00 C ATOM 163 CG GLU A 10 -4.888 0.715 8.425 1.00 0.00 C ATOM 164 CD GLU A 10 -6.087 0.959 9.320 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.126 1.424 8.807 1.00 0.00 O ATOM 166 OE2 GLU A 10 -5.986 0.685 10.534 1.00 0.00 O ATOM 0 H GLU A 10 -3.526 1.821 5.213 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.801 0.400 6.090 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.674 1.953 7.171 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.153 2.717 7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.985 -0.262 7.952 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.984 0.686 9.034 1.00 0.00 H new ATOM 173 N SER A 11 -6.320 3.437 5.045 1.00 0.00 N ATOM 174 CA SER A 11 -7.357 4.411 4.724 1.00 0.00 C ATOM 175 C SER A 11 -8.358 3.828 3.736 1.00 0.00 C ATOM 176 O SER A 11 -9.454 4.360 3.555 1.00 0.00 O ATOM 177 CB SER A 11 -6.732 5.681 4.144 1.00 0.00 C ATOM 178 OG SER A 11 -5.374 5.471 3.799 1.00 0.00 O ATOM 0 H SER A 11 -5.398 3.662 4.671 1.00 0.00 H new ATOM 0 HA SER A 11 -7.884 4.662 5.645 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.290 5.994 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.805 6.490 4.871 1.00 0.00 H new ATOM 0 HG SER A 11 -4.915 6.335 3.737 1.00 0.00 H new ATOM 184 N ILE A 12 -7.972 2.730 3.096 1.00 0.00 N ATOM 185 CA ILE A 12 -8.825 2.072 2.123 1.00 0.00 C ATOM 186 C ILE A 12 -9.371 0.757 2.670 1.00 0.00 C ATOM 187 O ILE A 12 -10.134 0.062 1.998 1.00 0.00 O ATOM 188 CB ILE A 12 -8.054 1.788 0.829 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.662 1.241 1.144 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.954 3.049 -0.016 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.858 0.895 -0.090 1.00 0.00 C ATOM 0 H ILE A 12 -7.069 2.278 3.237 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.656 2.746 1.914 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.598 1.034 0.260 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.114 1.979 1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.762 0.351 1.765 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.404 2.831 -0.931 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.955 3.398 -0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.431 3.823 0.546 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.881 0.513 0.207 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.385 0.135 -0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.727 1.788 -0.701 1.00 0.00 H new ATOM 203 N ASN A 13 -8.972 0.425 3.889 1.00 0.00 N ATOM 204 CA ASN A 13 -9.411 -0.807 4.534 1.00 0.00 C ATOM 205 C ASN A 13 -8.596 -2.001 4.045 1.00 0.00 C ATOM 206 O ASN A 13 -9.124 -3.097 3.865 1.00 0.00 O ATOM 207 CB ASN A 13 -10.897 -1.047 4.263 1.00 0.00 C ATOM 208 CG ASN A 13 -11.501 -2.063 5.214 1.00 0.00 C ATOM 209 OD1 ASN A 13 -12.131 -1.703 6.208 1.00 0.00 O ATOM 210 ND2 ASN A 13 -11.309 -3.343 4.913 1.00 0.00 N ATOM 0 H ASN A 13 -8.342 0.994 4.455 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.255 -0.699 5.607 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.437 -0.104 4.352 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -11.025 -1.392 3.237 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.690 -4.072 5.516 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.780 -3.597 4.079 1.00 0.00 H new ATOM 217 N GLY A 14 -7.303 -1.775 3.837 1.00 0.00 N ATOM 218 CA GLY A 14 -6.424 -2.834 3.377 1.00 0.00 C ATOM 219 C GLY A 14 -5.403 -3.225 4.427 1.00 0.00 C ATOM 220 O GLY A 14 -5.567 -2.913 5.606 1.00 0.00 O ATOM 0 H GLY A 14 -6.847 -0.874 3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.019 -3.707 3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.908 -2.509 2.474 1.00 0.00 H new ATOM 224 N VAL A 15 -4.343 -3.909 4.003 1.00 0.00 N ATOM 225 CA VAL A 15 -3.299 -4.338 4.926 1.00 0.00 C ATOM 226 C VAL A 15 -1.928 -3.849 4.483 1.00 0.00 C ATOM 227 O VAL A 15 -1.729 -3.490 3.324 1.00 0.00 O ATOM 228 CB VAL A 15 -3.271 -5.871 5.069 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.910 -6.527 3.746 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.300 -6.288 6.162 1.00 0.00 C ATOM 0 H VAL A 15 -4.186 -4.176 3.031 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.536 -3.896 5.894 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.268 -6.208 5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.896 -7.610 3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.650 -6.257 2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.925 -6.185 3.427 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.294 -7.375 6.248 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.298 -5.938 5.912 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.610 -5.850 7.111 1.00 0.00 H new ATOM 240 N CYS A 16 -0.983 -3.832 5.416 1.00 0.00 N ATOM 241 CA CYS A 16 0.370 -3.381 5.120 1.00 0.00 C ATOM 242 C CYS A 16 1.390 -4.473 5.423 1.00 0.00 C ATOM 243 O CYS A 16 1.710 -4.734 6.584 1.00 0.00 O ATOM 244 CB CYS A 16 0.701 -2.123 5.923 1.00 0.00 C ATOM 245 SG CYS A 16 0.687 -0.592 4.937 1.00 0.00 S ATOM 0 H CYS A 16 -1.129 -4.125 6.382 1.00 0.00 H new ATOM 0 HA CYS A 16 0.420 -3.148 4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.016 -2.025 6.738 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.685 -2.242 6.377 1.00 0.00 H new ATOM 250 N ARG A 17 1.898 -5.107 4.372 1.00 0.00 N ATOM 251 CA ARG A 17 2.885 -6.171 4.524 1.00 0.00 C ATOM 252 C ARG A 17 4.238 -5.737 3.967 1.00 0.00 C ATOM 253 O ARG A 17 4.538 -4.546 3.894 1.00 0.00 O ATOM 254 CB ARG A 17 2.412 -7.440 3.814 1.00 0.00 C ATOM 255 CG ARG A 17 3.163 -8.691 4.239 1.00 0.00 C ATOM 256 CD ARG A 17 2.222 -9.743 4.802 1.00 0.00 C ATOM 257 NE ARG A 17 0.883 -9.209 5.038 1.00 0.00 N ATOM 258 CZ ARG A 17 0.456 -8.787 6.224 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.260 -8.840 7.277 1.00 0.00 N ATOM 260 NH2 ARG A 17 -0.775 -8.313 6.358 1.00 0.00 N ATOM 0 H ARG A 17 1.643 -4.903 3.406 1.00 0.00 H new ATOM 0 HA ARG A 17 2.998 -6.380 5.588 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.349 -7.581 4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.524 -7.307 2.738 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.700 -9.102 3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.910 -8.431 4.989 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.161 -10.583 4.109 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.628 -10.130 5.737 1.00 0.00 H new ATOM 0 HE ARG A 17 0.239 -9.157 4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.207 -9.205 7.178 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.931 -8.516 8.187 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.396 -8.272 5.550 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.101 -7.990 7.269 1.00 0.00 H new ATOM 274 N HIS A 18 5.052 -6.713 3.575 1.00 0.00 N ATOM 275 CA HIS A 18 6.372 -6.434 3.026 1.00 0.00 C ATOM 276 C HIS A 18 6.307 -6.275 1.512 1.00 0.00 C ATOM 277 O HIS A 18 5.624 -7.034 0.825 1.00 0.00 O ATOM 278 CB HIS A 18 7.345 -7.556 3.387 1.00 0.00 C ATOM 279 CG HIS A 18 8.535 -7.089 4.165 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.805 -7.022 3.630 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.646 -6.662 5.446 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.644 -6.576 4.548 1.00 0.00 C ATOM 283 NE2 HIS A 18 9.966 -6.349 5.657 1.00 0.00 N ATOM 0 H HIS A 18 4.819 -7.705 3.628 1.00 0.00 H new ATOM 0 HA HIS A 18 6.727 -5.499 3.459 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.816 -8.312 3.967 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.686 -8.038 2.471 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.846 -6.583 6.167 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.705 -6.423 4.414 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.359 -5.998 6.530 1.00 0.00 H new ATOM 292 N LYS A 19 7.026 -5.284 0.998 1.00 0.00 N ATOM 293 CA LYS A 19 7.056 -5.027 -0.437 1.00 0.00 C ATOM 294 C LYS A 19 7.571 -6.246 -1.191 1.00 0.00 C ATOM 295 O LYS A 19 7.568 -6.276 -2.422 1.00 0.00 O ATOM 296 CB LYS A 19 7.935 -3.814 -0.742 1.00 0.00 C ATOM 297 CG LYS A 19 7.632 -2.606 0.131 1.00 0.00 C ATOM 298 CD LYS A 19 6.898 -1.527 -0.647 1.00 0.00 C ATOM 299 CE LYS A 19 7.864 -0.516 -1.244 1.00 0.00 C ATOM 300 NZ LYS A 19 7.522 0.879 -0.851 1.00 0.00 N ATOM 0 H LYS A 19 7.596 -4.646 1.553 1.00 0.00 H new ATOM 0 HA LYS A 19 6.038 -4.818 -0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.981 -4.092 -0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.806 -3.537 -1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.029 -2.915 0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.562 -2.200 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.312 -1.986 -1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.196 -1.016 0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.878 -0.747 -0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.852 -0.600 -2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.204 1.537 -1.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.564 1.109 -1.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.559 0.967 0.185 1.00 0.00 H new ATOM 314 N ASP A 20 8.013 -7.252 -0.443 1.00 0.00 N ATOM 315 CA ASP A 20 8.531 -8.478 -1.036 1.00 0.00 C ATOM 316 C ASP A 20 7.781 -9.695 -0.506 1.00 0.00 C ATOM 317 O ASP A 20 8.316 -10.804 -0.485 1.00 0.00 O ATOM 318 CB ASP A 20 10.025 -8.618 -0.746 1.00 0.00 C ATOM 319 CG ASP A 20 10.836 -8.884 -2.000 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.247 -8.875 -3.101 1.00 0.00 O ATOM 321 OD2 ASP A 20 12.060 -9.101 -1.880 1.00 0.00 O ATOM 0 H ASP A 20 8.022 -7.241 0.577 1.00 0.00 H new ATOM 0 HA ASP A 20 8.382 -8.423 -2.114 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.387 -7.707 -0.269 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.180 -9.431 -0.037 1.00 0.00 H new ATOM 326 N THR A 21 6.541 -9.481 -0.079 1.00 0.00 N ATOM 327 CA THR A 21 5.720 -10.558 0.447 1.00 0.00 C ATOM 328 C THR A 21 5.854 -11.807 -0.411 1.00 0.00 C ATOM 329 O THR A 21 6.894 -12.466 -0.408 1.00 0.00 O ATOM 330 CB THR A 21 4.259 -10.117 0.506 1.00 0.00 C ATOM 331 OG1 THR A 21 4.155 -8.783 0.975 1.00 0.00 O ATOM 332 CG2 THR A 21 3.411 -10.985 1.406 1.00 0.00 C ATOM 0 H THR A 21 6.085 -8.569 -0.088 1.00 0.00 H new ATOM 0 HA THR A 21 6.064 -10.795 1.454 1.00 0.00 H new ATOM 0 HB THR A 21 3.889 -10.206 -0.515 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.023 -8.490 1.324 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.385 -10.618 1.404 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.430 -12.013 1.043 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.806 -10.951 2.421 1.00 0.00 H new ATOM 340 N VAL A 22 4.796 -12.131 -1.144 1.00 0.00 N ATOM 341 CA VAL A 22 4.799 -13.303 -2.003 1.00 0.00 C ATOM 342 C VAL A 22 3.509 -13.411 -2.806 1.00 0.00 C ATOM 343 O VAL A 22 3.517 -13.311 -4.033 1.00 0.00 O ATOM 344 CB VAL A 22 5.004 -14.585 -1.173 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.806 -15.518 -1.279 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.274 -15.294 -1.606 1.00 0.00 C ATOM 0 H VAL A 22 3.927 -11.598 -1.159 1.00 0.00 H new ATOM 0 HA VAL A 22 5.628 -13.191 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 22 5.101 -14.294 -0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.986 -16.411 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.915 -15.009 -0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.658 -15.803 -2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.407 -16.198 -1.012 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.201 -15.561 -2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.128 -14.633 -1.457 1.00 0.00 H new ATOM 356 N ASN A 23 2.408 -13.629 -2.105 1.00 0.00 N ATOM 357 CA ASN A 23 1.110 -13.768 -2.744 1.00 0.00 C ATOM 358 C ASN A 23 0.064 -12.903 -2.049 1.00 0.00 C ATOM 359 O ASN A 23 -1.088 -13.308 -1.892 1.00 0.00 O ATOM 360 CB ASN A 23 0.683 -15.234 -2.718 1.00 0.00 C ATOM 361 CG ASN A 23 0.223 -15.729 -4.074 1.00 0.00 C ATOM 362 OD1 ASN A 23 -0.974 -15.785 -4.357 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.179 -16.093 -4.922 1.00 0.00 N ATOM 0 H ASN A 23 2.388 -13.714 -1.089 1.00 0.00 H new ATOM 0 HA ASN A 23 1.192 -13.432 -3.778 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.517 -15.846 -2.375 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.123 -15.361 -1.996 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.933 -16.436 -5.851 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.158 -16.030 -4.644 1.00 0.00 H new ATOM 370 N CYS A 24 0.474 -11.708 -1.636 1.00 0.00 N ATOM 371 CA CYS A 24 -0.425 -10.782 -0.957 1.00 0.00 C ATOM 372 C CYS A 24 -0.718 -9.569 -1.833 1.00 0.00 C ATOM 373 O CYS A 24 -0.264 -8.460 -1.548 1.00 0.00 O ATOM 374 CB CYS A 24 0.185 -10.332 0.372 1.00 0.00 C ATOM 375 SG CYS A 24 -1.038 -9.779 1.604 1.00 0.00 S ATOM 0 H CYS A 24 1.424 -11.358 -1.760 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.364 -11.301 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.761 -11.156 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.885 -9.519 0.181 1.00 0.00 H new ATOM 380 N ARG A 25 -1.478 -9.786 -2.902 1.00 0.00 N ATOM 381 CA ARG A 25 -1.830 -8.708 -3.819 1.00 0.00 C ATOM 382 C ARG A 25 -1.584 -7.347 -3.179 1.00 0.00 C ATOM 383 O ARG A 25 -2.008 -7.096 -2.050 1.00 0.00 O ATOM 384 CB ARG A 25 -3.296 -8.828 -4.242 1.00 0.00 C ATOM 385 CG ARG A 25 -3.889 -10.206 -4.000 1.00 0.00 C ATOM 386 CD ARG A 25 -4.211 -10.911 -5.308 1.00 0.00 C ATOM 387 NE ARG A 25 -3.351 -10.460 -6.399 1.00 0.00 N ATOM 388 CZ ARG A 25 -3.389 -10.970 -7.625 1.00 0.00 C ATOM 389 NH1 ARG A 25 -4.241 -11.944 -7.915 1.00 0.00 N ATOM 390 NH2 ARG A 25 -2.575 -10.506 -8.564 1.00 0.00 N ATOM 0 H ARG A 25 -1.861 -10.697 -3.154 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.196 -8.794 -4.701 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.884 -8.088 -3.698 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.381 -8.586 -5.302 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.188 -10.809 -3.423 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.796 -10.113 -3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.097 -11.987 -5.177 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.254 -10.731 -5.570 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.684 -9.712 -6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.869 -12.303 -7.196 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.268 -12.334 -8.857 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.919 -9.757 -8.345 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.605 -10.899 -9.505 1.00 0.00 H new ATOM 404 N GLU A 26 -0.896 -6.472 -3.903 1.00 0.00 N ATOM 405 CA GLU A 26 -0.593 -5.136 -3.403 1.00 0.00 C ATOM 406 C GLU A 26 -1.545 -4.101 -3.997 1.00 0.00 C ATOM 407 O GLU A 26 -2.004 -4.244 -5.131 1.00 0.00 O ATOM 408 CB GLU A 26 0.855 -4.763 -3.724 1.00 0.00 C ATOM 409 CG GLU A 26 1.021 -3.336 -4.220 1.00 0.00 C ATOM 410 CD GLU A 26 2.436 -3.040 -4.678 1.00 0.00 C ATOM 411 OE1 GLU A 26 3.363 -3.143 -3.849 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.615 -2.703 -5.867 1.00 0.00 O ATOM 0 H GLU A 26 -0.537 -6.664 -4.838 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.726 -5.143 -2.321 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.463 -4.901 -2.830 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.239 -5.448 -4.480 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.331 -3.159 -5.045 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.748 -2.644 -3.423 1.00 0.00 H new ATOM 419 N ILE A 27 -1.839 -3.061 -3.223 1.00 0.00 N ATOM 420 CA ILE A 27 -2.738 -2.003 -3.668 1.00 0.00 C ATOM 421 C ILE A 27 -1.961 -0.778 -4.136 1.00 0.00 C ATOM 422 O ILE A 27 -1.733 0.157 -3.366 1.00 0.00 O ATOM 423 CB ILE A 27 -3.708 -1.583 -2.547 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.936 -2.493 -2.533 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.125 -0.132 -2.722 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.787 -2.338 -1.291 1.00 0.00 C ATOM 0 H ILE A 27 -1.467 -2.929 -2.283 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.310 -2.407 -4.504 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.194 -1.682 -1.591 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.546 -2.280 -3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.611 -3.530 -2.614 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.810 0.149 -1.922 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.243 0.507 -2.685 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.622 -0.010 -3.685 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.641 -3.013 -1.348 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.192 -2.579 -0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.142 -1.310 -1.219 1.00 0.00 H new ATOM 438 N PHE A 28 -1.559 -0.786 -5.402 1.00 0.00 N ATOM 439 CA PHE A 28 -0.811 0.326 -5.978 1.00 0.00 C ATOM 440 C PHE A 28 -1.398 1.662 -5.540 1.00 0.00 C ATOM 441 O PHE A 28 -0.805 2.387 -4.740 1.00 0.00 O ATOM 442 CB PHE A 28 -0.832 0.239 -7.505 1.00 0.00 C ATOM 443 CG PHE A 28 -1.258 -1.103 -8.028 1.00 0.00 C ATOM 444 CD1 PHE A 28 -2.585 -1.496 -7.963 1.00 0.00 C ATOM 445 CD2 PHE A 28 -0.333 -1.970 -8.585 1.00 0.00 C ATOM 446 CE1 PHE A 28 -2.981 -2.729 -8.444 1.00 0.00 C ATOM 447 CE2 PHE A 28 -0.723 -3.205 -9.069 1.00 0.00 C ATOM 448 CZ PHE A 28 -2.050 -3.585 -8.997 1.00 0.00 C ATOM 0 H PHE A 28 -1.739 -1.552 -6.051 1.00 0.00 H new ATOM 0 HA PHE A 28 0.217 0.261 -5.622 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.507 1.001 -7.894 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.163 0.469 -7.887 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.318 -0.831 -7.531 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.705 -1.678 -8.642 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.019 -3.023 -8.387 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.008 -3.872 -9.503 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.358 -4.550 -9.373 1.00 0.00 H new ATOM 458 N LEU A 29 -2.565 1.977 -6.084 1.00 0.00 N ATOM 459 CA LEU A 29 -3.257 3.222 -5.778 1.00 0.00 C ATOM 460 C LEU A 29 -2.975 3.694 -4.356 1.00 0.00 C ATOM 461 O LEU A 29 -2.773 4.884 -4.115 1.00 0.00 O ATOM 462 CB LEU A 29 -4.758 3.033 -5.973 1.00 0.00 C ATOM 463 CG LEU A 29 -5.203 2.918 -7.431 1.00 0.00 C ATOM 464 CD1 LEU A 29 -6.189 1.772 -7.601 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.816 4.227 -7.906 1.00 0.00 C ATOM 0 H LEU A 29 -3.058 1.379 -6.748 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.886 3.988 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.070 2.135 -5.440 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.279 3.873 -5.513 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.326 2.708 -8.043 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.494 1.706 -8.645 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.715 0.837 -7.302 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.065 1.950 -6.978 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.127 4.127 -8.946 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.682 4.468 -7.290 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.078 5.025 -7.823 1.00 0.00 H new ATOM 477 N ALA A 30 -2.975 2.758 -3.417 1.00 0.00 N ATOM 478 CA ALA A 30 -2.732 3.084 -2.015 1.00 0.00 C ATOM 479 C ALA A 30 -1.288 2.802 -1.619 1.00 0.00 C ATOM 480 O ALA A 30 -0.558 2.115 -2.333 1.00 0.00 O ATOM 481 CB ALA A 30 -3.682 2.299 -1.126 1.00 0.00 C ATOM 0 H ALA A 30 -3.140 1.768 -3.598 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.912 4.151 -1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.493 2.549 -0.082 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.711 2.553 -1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.524 1.231 -1.278 1.00 0.00 H new ATOM 487 N ASP A 31 -0.884 3.340 -0.471 1.00 0.00 N ATOM 488 CA ASP A 31 0.473 3.149 0.028 1.00 0.00 C ATOM 489 C ASP A 31 0.459 2.628 1.456 1.00 0.00 C ATOM 490 O ASP A 31 -0.603 2.417 2.040 1.00 0.00 O ATOM 491 CB ASP A 31 1.254 4.463 -0.041 1.00 0.00 C ATOM 492 CG ASP A 31 1.651 4.826 -1.458 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.010 4.318 -2.403 1.00 0.00 O ATOM 494 OD2 ASP A 31 2.603 5.617 -1.624 1.00 0.00 O ATOM 0 H ASP A 31 -1.478 3.911 0.130 1.00 0.00 H new ATOM 0 HA ASP A 31 0.964 2.409 -0.604 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.648 5.265 0.380 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.150 4.383 0.575 1.00 0.00 H new ATOM 499 N CYS A 32 1.645 2.432 2.017 1.00 0.00 N ATOM 500 CA CYS A 32 1.764 1.947 3.378 1.00 0.00 C ATOM 501 C CYS A 32 2.029 3.108 4.317 1.00 0.00 C ATOM 502 O CYS A 32 1.949 4.270 3.921 1.00 0.00 O ATOM 503 CB CYS A 32 2.883 0.910 3.491 1.00 0.00 C ATOM 504 SG CYS A 32 2.289 -0.798 3.707 1.00 0.00 S ATOM 0 H CYS A 32 2.535 2.602 1.548 1.00 0.00 H new ATOM 0 HA CYS A 32 0.826 1.467 3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.501 0.958 2.595 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.523 1.171 4.334 1.00 0.00 H new ATOM 509 N TYR A 33 2.335 2.791 5.559 1.00 0.00 N ATOM 510 CA TYR A 33 2.598 3.810 6.550 1.00 0.00 C ATOM 511 C TYR A 33 3.942 3.575 7.219 1.00 0.00 C ATOM 512 O TYR A 33 4.402 4.377 8.031 1.00 0.00 O ATOM 513 CB TYR A 33 1.490 3.794 7.583 1.00 0.00 C ATOM 514 CG TYR A 33 0.391 4.792 7.299 1.00 0.00 C ATOM 515 CD1 TYR A 33 0.686 6.050 6.787 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.939 4.477 7.541 1.00 0.00 C ATOM 517 CE1 TYR A 33 -0.317 6.967 6.526 1.00 0.00 C ATOM 518 CE2 TYR A 33 -1.946 5.387 7.282 1.00 0.00 C ATOM 519 CZ TYR A 33 -1.630 6.630 6.777 1.00 0.00 C ATOM 520 OH TYR A 33 -2.630 7.540 6.518 1.00 0.00 O ATOM 0 H TYR A 33 2.407 1.834 5.905 1.00 0.00 H new ATOM 0 HA TYR A 33 2.630 4.784 6.061 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.060 2.794 7.628 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.915 4.002 8.565 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.714 6.316 6.590 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.191 3.505 7.938 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.073 7.941 6.128 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.976 5.126 7.474 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.498 7.147 6.748 1.00 0.00 H new ATOM 530 N ASN A 34 4.557 2.461 6.866 1.00 0.00 N ATOM 531 CA ASN A 34 5.845 2.078 7.412 1.00 0.00 C ATOM 532 C ASN A 34 6.981 2.655 6.574 1.00 0.00 C ATOM 533 O ASN A 34 7.079 3.870 6.393 1.00 0.00 O ATOM 534 CB ASN A 34 5.945 0.556 7.443 1.00 0.00 C ATOM 535 CG ASN A 34 5.363 -0.039 8.705 1.00 0.00 C ATOM 536 OD1 ASN A 34 5.905 0.133 9.797 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.250 -0.746 8.560 1.00 0.00 N ATOM 0 H ASN A 34 4.177 1.796 6.192 1.00 0.00 H new ATOM 0 HA ASN A 34 5.932 2.475 8.424 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.425 0.144 6.578 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.991 0.262 7.356 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.808 -1.174 9.374 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.836 -0.862 7.635 1.00 0.00 H new ATOM 544 N ASP A 35 7.836 1.777 6.062 1.00 0.00 N ATOM 545 CA ASP A 35 8.965 2.200 5.241 1.00 0.00 C ATOM 546 C ASP A 35 9.218 1.202 4.116 1.00 0.00 C ATOM 547 O ASP A 35 9.431 1.588 2.966 1.00 0.00 O ATOM 548 CB ASP A 35 10.221 2.351 6.099 1.00 0.00 C ATOM 549 CG ASP A 35 10.785 3.757 6.056 1.00 0.00 C ATOM 550 OD1 ASP A 35 10.694 4.401 4.990 1.00 0.00 O ATOM 551 OD2 ASP A 35 11.321 4.214 7.088 1.00 0.00 O ATOM 0 H ASP A 35 7.769 0.769 6.201 1.00 0.00 H new ATOM 0 HA ASP A 35 8.721 3.166 4.799 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.987 2.088 7.131 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.979 1.648 5.755 1.00 0.00 H new ATOM 556 N GLY A 36 9.189 -0.081 4.456 1.00 0.00 N ATOM 557 CA GLY A 36 9.412 -1.115 3.465 1.00 0.00 C ATOM 558 C GLY A 36 8.201 -2.008 3.286 1.00 0.00 C ATOM 559 O GLY A 36 8.319 -3.139 2.813 1.00 0.00 O ATOM 0 H GLY A 36 9.015 -0.423 5.401 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.664 -0.653 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.268 -1.722 3.762 1.00 0.00 H new ATOM 563 N GLN A 37 7.034 -1.500 3.666 1.00 0.00 N ATOM 564 CA GLN A 37 5.795 -2.257 3.548 1.00 0.00 C ATOM 565 C GLN A 37 4.883 -1.652 2.487 1.00 0.00 C ATOM 566 O GLN A 37 4.972 -0.463 2.180 1.00 0.00 O ATOM 567 CB GLN A 37 5.070 -2.298 4.894 1.00 0.00 C ATOM 568 CG GLN A 37 5.962 -2.711 6.053 1.00 0.00 C ATOM 569 CD GLN A 37 5.311 -3.743 6.952 1.00 0.00 C ATOM 570 OE1 GLN A 37 3.987 -3.824 6.897 1.00 0.00 O flip ATOM 571 NE2 GLN A 37 5.991 -4.460 7.687 1.00 0.00 N flip ATOM 0 H GLN A 37 6.921 -0.566 4.059 1.00 0.00 H new ATOM 0 HA GLN A 37 6.048 -3.273 3.245 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.651 -1.313 5.102 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.233 -2.993 4.825 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.896 -3.113 5.662 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.216 -1.830 6.642 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.006 -4.363 7.697 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.539 -5.151 8.286 1.00 0.00 H new ATOM 580 N LYS A 38 4.005 -2.479 1.932 1.00 0.00 N ATOM 581 CA LYS A 38 3.072 -2.030 0.906 1.00 0.00 C ATOM 582 C LYS A 38 1.645 -2.434 1.261 1.00 0.00 C ATOM 583 O LYS A 38 1.402 -3.033 2.309 1.00 0.00 O ATOM 584 CB LYS A 38 3.457 -2.612 -0.456 1.00 0.00 C ATOM 585 CG LYS A 38 4.385 -3.810 -0.365 1.00 0.00 C ATOM 586 CD LYS A 38 3.609 -5.106 -0.197 1.00 0.00 C ATOM 587 CE LYS A 38 3.241 -5.712 -1.541 1.00 0.00 C ATOM 588 NZ LYS A 38 3.381 -7.194 -1.541 1.00 0.00 N ATOM 0 H LYS A 38 3.920 -3.466 2.176 1.00 0.00 H new ATOM 0 HA LYS A 38 3.122 -0.942 0.853 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.551 -2.905 -0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.937 -1.835 -1.051 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.998 -3.866 -1.265 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.066 -3.681 0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.206 -5.818 0.373 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.703 -4.917 0.379 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.214 -5.445 -1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.878 -5.288 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.133 -7.472 -2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.624 -7.520 -0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.483 -7.628 -1.836 1.00 0.00 H new ATOM 602 N CYS A 39 0.704 -2.100 0.385 1.00 0.00 N ATOM 603 CA CYS A 39 -0.699 -2.427 0.612 1.00 0.00 C ATOM 604 C CYS A 39 -1.048 -3.792 0.030 1.00 0.00 C ATOM 605 O CYS A 39 -0.473 -4.216 -0.971 1.00 0.00 O ATOM 606 CB CYS A 39 -1.599 -1.358 -0.007 1.00 0.00 C ATOM 607 SG CYS A 39 -3.371 -1.600 0.337 1.00 0.00 S ATOM 0 H CYS A 39 0.887 -1.604 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.864 -2.459 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.296 -0.380 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.446 -1.348 -1.086 1.00 0.00 H new ATOM 612 N CYS A 40 -2.001 -4.471 0.661 1.00 0.00 N ATOM 613 CA CYS A 40 -2.439 -5.782 0.202 1.00 0.00 C ATOM 614 C CYS A 40 -3.950 -5.918 0.338 1.00 0.00 C ATOM 615 O CYS A 40 -4.566 -5.265 1.181 1.00 0.00 O ATOM 616 CB CYS A 40 -1.741 -6.890 0.994 1.00 0.00 C ATOM 617 SG CYS A 40 -2.281 -8.572 0.547 1.00 0.00 S ATOM 0 H CYS A 40 -2.485 -4.133 1.493 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.171 -5.881 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.665 -6.811 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.922 -6.732 2.057 1.00 0.00 H new ATOM 622 N ARG A 41 -4.545 -6.766 -0.493 1.00 0.00 N ATOM 623 CA ARG A 41 -5.985 -6.980 -0.458 1.00 0.00 C ATOM 624 C ARG A 41 -6.383 -7.782 0.775 1.00 0.00 C ATOM 625 O ARG A 41 -7.091 -8.785 0.676 1.00 0.00 O ATOM 626 CB ARG A 41 -6.449 -7.702 -1.724 1.00 0.00 C ATOM 627 CG ARG A 41 -6.889 -6.762 -2.835 1.00 0.00 C ATOM 628 CD ARG A 41 -6.317 -7.184 -4.179 1.00 0.00 C ATOM 629 NE ARG A 41 -5.963 -6.036 -5.009 1.00 0.00 N ATOM 630 CZ ARG A 41 -6.824 -5.082 -5.350 1.00 0.00 C ATOM 631 NH1 ARG A 41 -8.082 -5.142 -4.934 1.00 0.00 N ATOM 632 NH2 ARG A 41 -6.428 -4.068 -6.107 1.00 0.00 N ATOM 0 H ARG A 41 -4.053 -7.315 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.471 -6.005 -0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.638 -8.331 -2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.277 -8.365 -1.471 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.977 -6.746 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.567 -5.747 -2.603 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.433 -7.801 -4.019 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.046 -7.801 -4.705 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.003 -5.962 -5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.390 -5.921 -4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.741 -4.409 -5.196 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.461 -4.019 -6.429 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.090 -3.337 -6.368 1.00 0.00 H new ATOM 646 N LYS A 42 -5.922 -7.333 1.936 1.00 0.00 N ATOM 647 CA LYS A 42 -6.225 -8.004 3.193 1.00 0.00 C ATOM 648 C LYS A 42 -6.164 -9.519 3.030 1.00 0.00 C ATOM 649 O LYS A 42 -7.238 -10.141 2.885 1.00 0.00 O ATOM 650 CB LYS A 42 -7.608 -7.587 3.696 1.00 0.00 C ATOM 651 CG LYS A 42 -7.566 -6.688 4.922 1.00 0.00 C ATOM 652 CD LYS A 42 -6.265 -5.906 4.997 1.00 0.00 C ATOM 653 CE LYS A 42 -6.110 -5.208 6.339 1.00 0.00 C ATOM 654 NZ LYS A 42 -6.885 -5.891 7.412 1.00 0.00 N ATOM 655 OXT LYS A 42 -5.044 -10.071 3.051 1.00 0.00 O ATOM 0 H LYS A 42 -5.335 -6.504 2.033 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.475 -7.707 3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.136 -7.070 2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.184 -8.482 3.932 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.407 -5.995 4.895 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.680 -7.293 5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.424 -6.581 4.838 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.237 -5.167 4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.056 -5.180 6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.444 -4.174 6.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.648 -5.470 8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.903 -5.778 7.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.646 -6.903 7.422 1.00 0.00 H new TER 669 LYS A 42