USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 272 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 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot 30:sc= -1.83! USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 SER OG : rot 114:sc= -1.94! USER MOD Single : A 4 ASN : amide:sc= -0.656 X(o=-0.66,f=-0.23) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.083 X(o=-0.083,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= -2.31! (180deg=-2.65!) USER MOD Single : A 20 GLN : amide:sc= -0.0535 X(o=-0.053,f=-0.23) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0449 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.01 X(o=-1,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -1.257 2.109 5.850 1.00 0.00 N ATOM 37 CA ILE A 3 -1.977 3.070 6.725 1.00 0.00 C ATOM 38 C ILE A 3 -1.927 2.568 8.176 1.00 0.00 C ATOM 39 O ILE A 3 -1.502 1.463 8.446 1.00 0.00 O ATOM 40 CB ILE A 3 -3.441 3.241 6.245 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.425 2.484 7.150 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.592 2.717 4.817 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.857 2.874 6.779 1.00 0.00 C ATOM 0 HA ILE A 3 -1.494 4.046 6.673 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.672 4.306 6.285 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.288 1.409 7.036 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.231 2.721 8.196 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.624 2.842 4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.931 3.275 4.153 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.328 1.660 4.788 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.558 2.338 7.420 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.989 3.947 6.915 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.047 2.615 5.737 1.00 0.00 H new ATOM 55 N ASN A 4 -2.367 3.371 9.106 1.00 0.00 N ATOM 56 CA ASN A 4 -2.354 2.942 10.532 1.00 0.00 C ATOM 57 C ASN A 4 -3.795 2.805 11.030 1.00 0.00 C ATOM 58 O ASN A 4 -4.190 3.432 11.994 1.00 0.00 O ATOM 59 CB ASN A 4 -1.622 3.990 11.372 1.00 0.00 C ATOM 60 CG ASN A 4 -1.863 5.380 10.782 1.00 0.00 C ATOM 61 OD1 ASN A 4 -2.746 6.093 11.216 1.00 0.00 O ATOM 62 ND2 ASN A 4 -1.110 5.799 9.801 1.00 0.00 N ATOM 0 H ASN A 4 -2.735 4.307 8.939 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.843 1.984 10.622 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.974 3.955 12.403 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.554 3.773 11.393 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.263 6.724 9.400 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.368 5.201 9.436 1.00 0.00 H new ATOM 69 N VAL A 5 -4.586 1.995 10.379 1.00 0.00 N ATOM 70 CA VAL A 5 -6.002 1.826 10.813 1.00 0.00 C ATOM 71 C VAL A 5 -6.399 0.351 10.718 1.00 0.00 C ATOM 72 O VAL A 5 -5.856 -0.396 9.929 1.00 0.00 O ATOM 73 CB VAL A 5 -6.911 2.656 9.905 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.373 2.411 10.283 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.583 4.141 10.077 1.00 0.00 C ATOM 0 H VAL A 5 -4.313 1.443 9.566 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.107 2.161 11.845 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.751 2.365 8.867 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.020 3.003 9.636 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.608 1.353 10.162 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.534 2.702 11.321 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.230 4.734 9.430 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.743 4.431 11.115 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.542 4.317 9.808 1.00 0.00 H new ATOM 85 N LYS A 6 -7.345 -0.074 11.513 1.00 0.00 N ATOM 86 CA LYS A 6 -7.775 -1.501 11.462 1.00 0.00 C ATOM 87 C LYS A 6 -8.883 -1.653 10.417 1.00 0.00 C ATOM 88 O LYS A 6 -9.464 -0.685 9.969 1.00 0.00 O ATOM 89 CB LYS A 6 -8.296 -1.958 12.832 1.00 0.00 C ATOM 90 CG LYS A 6 -7.995 -0.907 13.908 1.00 0.00 C ATOM 91 CD LYS A 6 -7.938 -1.581 15.279 1.00 0.00 C ATOM 92 CE LYS A 6 -6.775 -1.000 16.086 1.00 0.00 C ATOM 93 NZ LYS A 6 -6.300 -2.011 17.074 1.00 0.00 N ATOM 0 H LYS A 6 -7.837 0.504 12.194 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.919 -2.120 11.193 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.371 -2.132 12.778 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.833 -2.906 13.104 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.047 -0.414 13.694 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.764 -0.135 13.902 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.877 -1.427 15.811 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.811 -2.657 15.162 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.961 -0.718 15.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.093 -0.094 16.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.510 -1.616 17.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.078 -2.259 17.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.981 -2.864 16.572 1.00 0.00 H new ATOM 107 N CYS A 7 -9.164 -2.860 10.006 1.00 0.00 N ATOM 108 CA CYS A 7 -10.217 -3.068 8.970 1.00 0.00 C ATOM 109 C CYS A 7 -10.796 -4.473 9.049 1.00 0.00 C ATOM 110 O CYS A 7 -10.157 -5.407 9.491 1.00 0.00 O ATOM 111 CB CYS A 7 -9.589 -2.915 7.589 1.00 0.00 C ATOM 112 SG CYS A 7 -7.995 -3.769 7.598 1.00 0.00 S ATOM 0 H CYS A 7 -8.711 -3.710 10.342 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.006 -2.336 9.141 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.242 -3.337 6.825 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.455 -1.861 7.347 1.00 0.00 H new ATOM 117 N THR A 8 -11.984 -4.629 8.553 1.00 0.00 N ATOM 118 CA THR A 8 -12.613 -5.969 8.511 1.00 0.00 C ATOM 119 C THR A 8 -12.722 -6.371 7.037 1.00 0.00 C ATOM 120 O THR A 8 -13.024 -7.500 6.703 1.00 0.00 O ATOM 121 CB THR A 8 -14.006 -5.912 9.143 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.782 -4.921 8.485 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.881 -5.565 10.627 1.00 0.00 C ATOM 0 H THR A 8 -12.554 -3.875 8.170 1.00 0.00 H new ATOM 0 HA THR A 8 -12.019 -6.694 9.067 1.00 0.00 H new ATOM 0 HB THR A 8 -14.493 -6.882 9.040 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.675 -4.884 8.887 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.873 -5.525 11.076 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.286 -6.327 11.130 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.395 -4.595 10.734 1.00 0.00 H new ATOM 131 N SER A 9 -12.464 -5.436 6.156 1.00 0.00 N ATOM 132 CA SER A 9 -12.530 -5.719 4.695 1.00 0.00 C ATOM 133 C SER A 9 -11.899 -4.542 3.947 1.00 0.00 C ATOM 134 O SER A 9 -12.144 -3.401 4.287 1.00 0.00 O ATOM 135 CB SER A 9 -13.990 -5.874 4.268 1.00 0.00 C ATOM 136 OG SER A 9 -14.710 -4.698 4.617 1.00 0.00 O ATOM 0 H SER A 9 -12.208 -4.478 6.394 1.00 0.00 H new ATOM 0 HA SER A 9 -11.995 -6.640 4.466 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.050 -6.045 3.193 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.433 -6.743 4.755 1.00 0.00 H new ATOM 0 HG SER A 9 -15.003 -4.240 3.802 1.00 0.00 H new ATOM 142 N PRO A 10 -11.107 -4.840 2.952 1.00 0.00 N ATOM 143 CA PRO A 10 -10.445 -3.795 2.156 1.00 0.00 C ATOM 144 C PRO A 10 -11.496 -2.887 1.512 1.00 0.00 C ATOM 145 O PRO A 10 -11.192 -1.808 1.041 1.00 0.00 O ATOM 146 CB PRO A 10 -9.642 -4.559 1.096 1.00 0.00 C ATOM 147 CG PRO A 10 -9.859 -6.073 1.343 1.00 0.00 C ATOM 148 CD PRO A 10 -10.811 -6.220 2.540 1.00 0.00 C ATOM 0 HA PRO A 10 -9.802 -3.150 2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.972 -4.284 0.094 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.583 -4.308 1.163 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.282 -6.548 0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.909 -6.567 1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.719 -6.753 2.260 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.346 -6.784 3.349 1.00 0.00 H new ATOM 156 N LYS A 11 -12.732 -3.306 1.504 1.00 0.00 N ATOM 157 CA LYS A 11 -13.800 -2.454 0.909 1.00 0.00 C ATOM 158 C LYS A 11 -13.955 -1.197 1.765 1.00 0.00 C ATOM 159 O LYS A 11 -14.018 -0.093 1.263 1.00 0.00 O ATOM 160 CB LYS A 11 -15.121 -3.227 0.887 1.00 0.00 C ATOM 161 CG LYS A 11 -15.965 -2.760 -0.300 1.00 0.00 C ATOM 162 CD LYS A 11 -15.662 -3.636 -1.517 1.00 0.00 C ATOM 163 CE LYS A 11 -15.821 -2.810 -2.795 1.00 0.00 C ATOM 164 NZ LYS A 11 -15.108 -3.485 -3.916 1.00 0.00 N ATOM 0 H LYS A 11 -13.048 -4.199 1.883 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.533 -2.179 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.927 -4.297 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.664 -3.067 1.818 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.025 -2.818 -0.052 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.747 -1.716 -0.527 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.648 -4.031 -1.451 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.336 -4.492 -1.539 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.877 -2.696 -3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.419 -1.808 -2.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.216 -2.923 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.098 -3.571 -3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.511 -4.432 -4.064 1.00 0.00 H new ATOM 178 N GLN A 12 -14.001 -1.360 3.060 1.00 0.00 N ATOM 179 CA GLN A 12 -14.131 -0.183 3.960 1.00 0.00 C ATOM 180 C GLN A 12 -12.805 0.580 3.978 1.00 0.00 C ATOM 181 O GLN A 12 -12.683 1.623 4.589 1.00 0.00 O ATOM 182 CB GLN A 12 -14.454 -0.664 5.375 1.00 0.00 C ATOM 183 CG GLN A 12 -15.544 -1.736 5.314 1.00 0.00 C ATOM 184 CD GLN A 12 -16.333 -1.736 6.625 1.00 0.00 C ATOM 185 OE1 GLN A 12 -17.541 -1.863 6.620 1.00 0.00 O ATOM 186 NE2 GLN A 12 -15.697 -1.595 7.756 1.00 0.00 N ATOM 0 H GLN A 12 -13.954 -2.262 3.533 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.929 0.469 3.603 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.558 -1.068 5.846 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.787 0.174 5.988 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.212 -1.543 4.475 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.097 -2.716 5.146 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.683 -1.488 7.761 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.214 -1.592 8.635 1.00 0.00 H new ATOM 195 N CYS A 13 -11.806 0.055 3.324 1.00 0.00 N ATOM 196 CA CYS A 13 -10.483 0.725 3.311 1.00 0.00 C ATOM 197 C CYS A 13 -10.395 1.710 2.148 1.00 0.00 C ATOM 198 O CYS A 13 -9.612 2.628 2.166 1.00 0.00 O ATOM 199 CB CYS A 13 -9.405 -0.336 3.144 1.00 0.00 C ATOM 200 SG CYS A 13 -9.320 -1.337 4.648 1.00 0.00 S ATOM 0 H CYS A 13 -11.854 -0.816 2.795 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.347 1.270 4.245 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.629 -0.968 2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.441 0.135 2.951 1.00 0.00 H new ATOM 205 N LEU A 14 -11.174 1.519 1.130 1.00 0.00 N ATOM 206 CA LEU A 14 -11.121 2.428 -0.028 1.00 0.00 C ATOM 207 C LEU A 14 -11.411 3.887 0.366 1.00 0.00 C ATOM 208 O LEU A 14 -10.714 4.778 -0.071 1.00 0.00 O ATOM 209 CB LEU A 14 -12.132 1.940 -1.036 1.00 0.00 C ATOM 210 CG LEU A 14 -11.493 0.809 -1.825 1.00 0.00 C ATOM 211 CD1 LEU A 14 -12.036 -0.525 -1.329 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.813 0.988 -3.300 1.00 0.00 C ATOM 0 H LEU A 14 -11.852 0.761 1.053 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.115 2.419 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.035 1.593 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.429 2.750 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.412 0.824 -1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.578 -1.337 -1.894 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.802 -0.642 -0.271 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.117 -0.552 -1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.357 0.180 -3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.893 0.969 -3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.418 1.944 -3.645 1.00 0.00 H new ATOM 224 N PRO A 15 -12.439 4.103 1.154 1.00 0.00 N ATOM 225 CA PRO A 15 -12.822 5.467 1.571 1.00 0.00 C ATOM 226 C PRO A 15 -11.680 6.180 2.320 1.00 0.00 C ATOM 227 O PRO A 15 -11.273 7.256 1.925 1.00 0.00 O ATOM 228 CB PRO A 15 -14.047 5.278 2.475 1.00 0.00 C ATOM 229 CG PRO A 15 -14.356 3.760 2.534 1.00 0.00 C ATOM 230 CD PRO A 15 -13.299 3.029 1.690 1.00 0.00 C ATOM 0 HA PRO A 15 -13.041 6.100 0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.850 5.668 3.474 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.902 5.828 2.081 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.333 3.406 3.565 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.356 3.559 2.150 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.725 2.327 2.295 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.761 2.454 0.888 1.00 0.00 H new ATOM 238 N PRO A 16 -11.199 5.578 3.381 1.00 0.00 N ATOM 239 CA PRO A 16 -10.111 6.169 4.190 1.00 0.00 C ATOM 240 C PRO A 16 -8.827 6.289 3.361 1.00 0.00 C ATOM 241 O PRO A 16 -8.210 7.333 3.296 1.00 0.00 O ATOM 242 CB PRO A 16 -9.905 5.184 5.349 1.00 0.00 C ATOM 243 CG PRO A 16 -10.854 3.980 5.118 1.00 0.00 C ATOM 244 CD PRO A 16 -11.688 4.273 3.860 1.00 0.00 C ATOM 0 HA PRO A 16 -10.357 7.173 4.537 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.868 4.851 5.389 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.122 5.665 6.303 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.281 3.061 4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.503 3.834 5.981 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.552 3.498 3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.753 4.310 4.091 1.00 0.00 H new ATOM 252 N CYS A 17 -8.422 5.220 2.737 1.00 0.00 N ATOM 253 CA CYS A 17 -7.185 5.240 1.916 1.00 0.00 C ATOM 254 C CYS A 17 -7.406 6.124 0.684 1.00 0.00 C ATOM 255 O CYS A 17 -6.470 6.542 0.031 1.00 0.00 O ATOM 256 CB CYS A 17 -6.885 3.808 1.472 1.00 0.00 C ATOM 257 SG CYS A 17 -5.240 3.296 2.035 1.00 0.00 S ATOM 0 H CYS A 17 -8.904 4.321 2.763 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.351 5.638 2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.639 3.132 1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.941 3.739 0.386 1.00 0.00 H new ATOM 262 N LYS A 18 -8.639 6.409 0.364 1.00 0.00 N ATOM 263 CA LYS A 18 -8.930 7.264 -0.824 1.00 0.00 C ATOM 264 C LYS A 18 -8.753 8.736 -0.446 1.00 0.00 C ATOM 265 O LYS A 18 -8.739 9.609 -1.292 1.00 0.00 O ATOM 266 CB LYS A 18 -10.371 7.010 -1.288 1.00 0.00 C ATOM 267 CG LYS A 18 -10.828 8.125 -2.226 1.00 0.00 C ATOM 268 CD LYS A 18 -12.306 7.927 -2.578 1.00 0.00 C ATOM 269 CE LYS A 18 -12.586 6.448 -2.867 1.00 0.00 C ATOM 270 NZ LYS A 18 -11.686 5.970 -3.955 1.00 0.00 N ATOM 0 H LYS A 18 -9.460 6.086 0.875 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.243 7.019 -1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.432 6.048 -1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.034 6.956 -0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.684 9.095 -1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.224 8.121 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.933 8.270 -1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.565 8.531 -3.448 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.430 5.855 -1.966 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.628 6.315 -3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.756 4.935 -4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.969 6.406 -4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.705 6.235 -3.735 1.00 0.00 H new ATOM 284 N ALA A 19 -8.612 9.020 0.820 1.00 0.00 N ATOM 285 CA ALA A 19 -8.434 10.435 1.254 1.00 0.00 C ATOM 286 C ALA A 19 -6.948 10.808 1.208 1.00 0.00 C ATOM 287 O ALA A 19 -6.472 11.589 2.006 1.00 0.00 O ATOM 288 CB ALA A 19 -8.954 10.597 2.685 1.00 0.00 C ATOM 0 H ALA A 19 -8.612 8.332 1.573 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.991 11.090 0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.825 11.631 3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.012 10.336 2.719 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.396 9.939 3.351 1.00 0.00 H new ATOM 294 N GLN A 20 -6.212 10.257 0.280 1.00 0.00 N ATOM 295 CA GLN A 20 -4.762 10.586 0.188 1.00 0.00 C ATOM 296 C GLN A 20 -4.408 10.923 -1.263 1.00 0.00 C ATOM 297 O GLN A 20 -3.976 12.016 -1.568 1.00 0.00 O ATOM 298 CB GLN A 20 -3.935 9.383 0.650 1.00 0.00 C ATOM 299 CG GLN A 20 -2.507 9.836 0.961 1.00 0.00 C ATOM 300 CD GLN A 20 -2.156 9.471 2.404 1.00 0.00 C ATOM 301 OE1 GLN A 20 -2.924 9.726 3.311 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.020 8.882 2.659 1.00 0.00 N ATOM 0 H GLN A 20 -6.553 9.594 -0.417 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.542 11.443 0.825 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.387 8.936 1.535 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.924 8.616 -0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.806 9.361 0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.416 10.912 0.815 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.375 8.668 1.899 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.777 8.636 3.619 1.00 0.00 H new ATOM 311 N PHE A 21 -4.589 9.991 -2.159 1.00 0.00 N ATOM 312 CA PHE A 21 -4.265 10.259 -3.587 1.00 0.00 C ATOM 313 C PHE A 21 -5.469 10.936 -4.239 1.00 0.00 C ATOM 314 O PHE A 21 -5.423 12.080 -4.645 1.00 0.00 O ATOM 315 CB PHE A 21 -4.013 8.933 -4.308 1.00 0.00 C ATOM 316 CG PHE A 21 -3.198 8.013 -3.432 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.234 8.534 -2.561 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.418 6.632 -3.490 1.00 0.00 C ATOM 319 CE1 PHE A 21 -1.490 7.669 -1.749 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.675 5.769 -2.679 1.00 0.00 C ATOM 321 CZ PHE A 21 -1.711 6.287 -1.808 1.00 0.00 C ATOM 0 H PHE A 21 -4.947 9.056 -1.963 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.381 10.893 -3.651 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.963 8.461 -4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.488 9.114 -5.246 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.065 9.600 -2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.163 6.232 -4.162 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.745 8.068 -1.077 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.845 4.703 -2.725 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.137 5.621 -1.181 1.00 0.00 H new ATOM 331 N GLY A 22 -6.549 10.214 -4.334 1.00 0.00 N ATOM 332 CA GLY A 22 -7.790 10.758 -4.950 1.00 0.00 C ATOM 333 C GLY A 22 -8.842 9.652 -4.939 1.00 0.00 C ATOM 334 O GLY A 22 -8.660 8.633 -4.307 1.00 0.00 O ATOM 0 H GLY A 22 -6.625 9.252 -4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.143 11.626 -4.394 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.596 11.090 -5.970 1.00 0.00 H new ATOM 338 N GLN A 23 -9.934 9.827 -5.628 1.00 0.00 N ATOM 339 CA GLN A 23 -10.975 8.760 -5.639 1.00 0.00 C ATOM 340 C GLN A 23 -10.455 7.551 -6.419 1.00 0.00 C ATOM 341 O GLN A 23 -11.039 6.486 -6.397 1.00 0.00 O ATOM 342 CB GLN A 23 -12.249 9.289 -6.297 1.00 0.00 C ATOM 343 CG GLN A 23 -13.210 8.127 -6.556 1.00 0.00 C ATOM 344 CD GLN A 23 -14.637 8.560 -6.217 1.00 0.00 C ATOM 345 OE1 GLN A 23 -15.171 8.185 -5.192 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.283 9.339 -7.041 1.00 0.00 N ATOM 0 H GLN A 23 -10.151 10.656 -6.181 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.200 8.462 -4.615 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.723 10.030 -5.653 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -12.006 9.790 -7.234 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -13.151 7.818 -7.600 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.927 7.265 -5.952 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.835 9.654 -7.902 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.235 9.633 -6.824 1.00 0.00 H new ATOM 355 N SER A 24 -9.356 7.706 -7.101 1.00 0.00 N ATOM 356 CA SER A 24 -8.786 6.571 -7.876 1.00 0.00 C ATOM 357 C SER A 24 -7.824 5.785 -6.983 1.00 0.00 C ATOM 358 O SER A 24 -7.342 4.731 -7.349 1.00 0.00 O ATOM 359 CB SER A 24 -8.028 7.117 -9.086 1.00 0.00 C ATOM 360 OG SER A 24 -7.225 8.218 -8.679 1.00 0.00 O ATOM 0 H SER A 24 -8.825 8.575 -7.155 1.00 0.00 H new ATOM 0 HA SER A 24 -9.588 5.915 -8.215 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.403 6.337 -9.520 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.730 7.430 -9.859 1.00 0.00 H new ATOM 0 HG SER A 24 -6.736 8.570 -9.452 1.00 0.00 H new ATOM 366 N ALA A 25 -7.532 6.296 -5.817 1.00 0.00 N ATOM 367 CA ALA A 25 -6.593 5.589 -4.902 1.00 0.00 C ATOM 368 C ALA A 25 -7.077 4.160 -4.658 1.00 0.00 C ATOM 369 O ALA A 25 -8.170 3.938 -4.178 1.00 0.00 O ATOM 370 CB ALA A 25 -6.529 6.332 -3.566 1.00 0.00 C ATOM 0 H ALA A 25 -7.905 7.175 -5.459 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.604 5.561 -5.359 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.842 5.816 -2.895 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.177 7.350 -3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.522 6.360 -3.117 1.00 0.00 H new ATOM 376 N GLY A 26 -6.262 3.188 -4.969 1.00 0.00 N ATOM 377 CA GLY A 26 -6.671 1.775 -4.736 1.00 0.00 C ATOM 378 C GLY A 26 -6.045 1.297 -3.430 1.00 0.00 C ATOM 379 O GLY A 26 -4.844 1.304 -3.270 1.00 0.00 O ATOM 0 H GLY A 26 -5.334 3.312 -5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.757 1.699 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.346 1.145 -5.564 1.00 0.00 H new ATOM 383 N ALA A 27 -6.848 0.897 -2.488 1.00 0.00 N ATOM 384 CA ALA A 27 -6.288 0.437 -1.187 1.00 0.00 C ATOM 385 C ALA A 27 -6.861 -0.936 -0.828 1.00 0.00 C ATOM 386 O ALA A 27 -7.914 -1.323 -1.293 1.00 0.00 O ATOM 387 CB ALA A 27 -6.654 1.449 -0.099 1.00 0.00 C ATOM 0 H ALA A 27 -7.865 0.868 -2.560 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.204 0.357 -1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.247 1.119 0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.237 2.424 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.739 1.527 -0.024 1.00 0.00 H new ATOM 393 N LYS A 28 -6.172 -1.674 0.000 1.00 0.00 N ATOM 394 CA LYS A 28 -6.670 -3.023 0.394 1.00 0.00 C ATOM 395 C LYS A 28 -6.429 -3.240 1.890 1.00 0.00 C ATOM 396 O LYS A 28 -5.960 -2.364 2.585 1.00 0.00 O ATOM 397 CB LYS A 28 -5.922 -4.093 -0.397 1.00 0.00 C ATOM 398 CG LYS A 28 -6.494 -4.178 -1.814 1.00 0.00 C ATOM 399 CD LYS A 28 -7.156 -5.543 -2.017 1.00 0.00 C ATOM 400 CE LYS A 28 -8.609 -5.346 -2.449 1.00 0.00 C ATOM 401 NZ LYS A 28 -9.271 -6.675 -2.582 1.00 0.00 N ATOM 0 H LYS A 28 -5.284 -1.400 0.421 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.737 -3.090 0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.859 -3.854 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.013 -5.058 0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.222 -3.382 -1.972 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.700 -4.034 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.615 -6.113 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.115 -6.120 -1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.138 -4.736 -1.717 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.648 -4.811 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.260 -6.542 -2.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.771 -7.242 -3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.245 -7.169 -1.667 1.00 0.00 H new ATOM 415 N CYS A 29 -6.756 -4.400 2.396 1.00 0.00 N ATOM 416 CA CYS A 29 -6.555 -4.663 3.840 1.00 0.00 C ATOM 417 C CYS A 29 -6.301 -6.144 4.094 1.00 0.00 C ATOM 418 O CYS A 29 -7.124 -6.991 3.807 1.00 0.00 O ATOM 419 CB CYS A 29 -7.799 -4.185 4.602 1.00 0.00 C ATOM 420 SG CYS A 29 -8.090 -5.139 6.118 1.00 0.00 S ATOM 0 H CYS A 29 -7.154 -5.175 1.865 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.678 -4.119 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.684 -3.131 4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.672 -4.263 3.953 1.00 0.00 H new ATOM 425 N MET A 30 -5.187 -6.450 4.692 1.00 0.00 N ATOM 426 CA MET A 30 -4.900 -7.861 5.037 1.00 0.00 C ATOM 427 C MET A 30 -5.563 -8.103 6.384 1.00 0.00 C ATOM 428 O MET A 30 -5.023 -7.732 7.404 1.00 0.00 O ATOM 429 CB MET A 30 -3.390 -8.079 5.149 1.00 0.00 C ATOM 430 CG MET A 30 -2.747 -7.931 3.769 1.00 0.00 C ATOM 431 SD MET A 30 -2.081 -9.529 3.238 1.00 0.00 S ATOM 432 CE MET A 30 -0.332 -9.142 3.497 1.00 0.00 C ATOM 0 H MET A 30 -4.464 -5.781 4.956 1.00 0.00 H new ATOM 0 HA MET A 30 -5.275 -8.544 4.275 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.958 -7.357 5.842 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.184 -9.070 5.553 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.484 -7.575 3.049 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.951 -7.187 3.805 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.276 -10.006 3.227 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.051 -8.292 2.875 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.165 -8.895 4.545 1.00 0.00 H new ATOM 442 N ASN A 31 -6.747 -8.683 6.373 1.00 0.00 N ATOM 443 CA ASN A 31 -7.535 -8.925 7.632 1.00 0.00 C ATOM 444 C ASN A 31 -6.843 -8.314 8.854 1.00 0.00 C ATOM 445 O ASN A 31 -6.398 -9.012 9.743 1.00 0.00 O ATOM 446 CB ASN A 31 -7.689 -10.432 7.845 1.00 0.00 C ATOM 447 CG ASN A 31 -6.310 -11.093 7.842 1.00 0.00 C ATOM 448 OD1 ASN A 31 -5.757 -11.378 8.886 1.00 0.00 O ATOM 449 ND2 ASN A 31 -5.725 -11.351 6.703 1.00 0.00 N ATOM 0 H ASN A 31 -7.210 -9.006 5.523 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.510 -8.451 7.520 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.195 -10.626 8.791 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.310 -10.859 7.058 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.805 -11.791 6.690 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.188 -11.112 5.826 1.00 0.00 H new ATOM 456 N GLY A 32 -6.746 -7.004 8.899 1.00 0.00 N ATOM 457 CA GLY A 32 -6.081 -6.354 10.056 1.00 0.00 C ATOM 458 C GLY A 32 -5.888 -4.847 9.816 1.00 0.00 C ATOM 459 O GLY A 32 -6.125 -4.047 10.698 1.00 0.00 O ATOM 0 H GLY A 32 -7.099 -6.367 8.185 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.678 -6.508 10.955 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.113 -6.823 10.232 1.00 0.00 H new ATOM 463 N LYS A 33 -5.450 -4.438 8.647 1.00 0.00 N ATOM 464 CA LYS A 33 -5.246 -2.979 8.411 1.00 0.00 C ATOM 465 C LYS A 33 -5.388 -2.672 6.922 1.00 0.00 C ATOM 466 O LYS A 33 -5.282 -3.548 6.088 1.00 0.00 O ATOM 467 CB LYS A 33 -3.856 -2.570 8.896 1.00 0.00 C ATOM 468 CG LYS A 33 -3.844 -2.537 10.427 1.00 0.00 C ATOM 469 CD LYS A 33 -2.466 -2.092 10.918 1.00 0.00 C ATOM 470 CE LYS A 33 -2.287 -2.502 12.381 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.046 -1.878 12.922 1.00 0.00 N ATOM 0 H LYS A 33 -5.229 -5.045 7.858 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.998 -2.416 8.964 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.109 -3.274 8.530 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.593 -1.590 8.498 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.610 -1.853 10.792 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.082 -3.524 10.824 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.687 -2.544 10.305 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.364 -1.011 10.817 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.151 -2.187 12.967 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.226 -3.587 12.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.923 -2.156 13.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.226 -2.199 12.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.122 -0.843 12.859 1.00 0.00 H new ATOM 485 N CYS A 34 -5.639 -1.438 6.588 1.00 0.00 N ATOM 486 CA CYS A 34 -5.807 -1.072 5.154 1.00 0.00 C ATOM 487 C CYS A 34 -4.456 -0.726 4.536 1.00 0.00 C ATOM 488 O CYS A 34 -3.435 -0.741 5.194 1.00 0.00 O ATOM 489 CB CYS A 34 -6.723 0.137 5.051 1.00 0.00 C ATOM 490 SG CYS A 34 -8.266 -0.193 5.934 1.00 0.00 S ATOM 0 H CYS A 34 -5.735 -0.665 7.247 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.239 -1.918 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.232 1.015 5.472 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.932 0.360 4.005 1.00 0.00 H new ATOM 495 N LYS A 35 -4.445 -0.418 3.269 1.00 0.00 N ATOM 496 CA LYS A 35 -3.167 -0.075 2.594 1.00 0.00 C ATOM 497 C LYS A 35 -3.444 0.898 1.454 1.00 0.00 C ATOM 498 O LYS A 35 -4.332 0.696 0.653 1.00 0.00 O ATOM 499 CB LYS A 35 -2.540 -1.344 2.029 1.00 0.00 C ATOM 500 CG LYS A 35 -1.310 -1.724 2.854 1.00 0.00 C ATOM 501 CD LYS A 35 -0.549 -2.846 2.147 1.00 0.00 C ATOM 502 CE LYS A 35 -0.998 -4.198 2.702 1.00 0.00 C ATOM 503 NZ LYS A 35 -1.356 -5.103 1.573 1.00 0.00 N ATOM 0 H LYS A 35 -5.271 -0.390 2.671 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.486 0.384 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.265 -2.157 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.257 -1.189 0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.663 -0.856 2.983 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.613 -2.047 3.850 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.732 -2.803 1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.524 -2.720 2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.201 -4.641 3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.855 -4.066 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.662 -6.023 1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.130 -4.680 1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.527 -5.238 0.960 1.00 0.00 H new ATOM 517 N CYS A 36 -2.684 1.948 1.371 1.00 0.00 N ATOM 518 CA CYS A 36 -2.901 2.938 0.276 1.00 0.00 C ATOM 519 C CYS A 36 -1.938 2.662 -0.883 1.00 0.00 C ATOM 520 O CYS A 36 -0.733 2.708 -0.732 1.00 0.00 O ATOM 521 CB CYS A 36 -2.659 4.357 0.798 1.00 0.00 C ATOM 522 SG CYS A 36 -4.071 4.924 1.789 1.00 0.00 S ATOM 0 H CYS A 36 -1.921 2.168 2.011 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.929 2.846 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.752 4.378 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.500 5.036 -0.040 1.00 0.00 H new ATOM 527 N TYR A 37 -2.469 2.384 -2.042 1.00 0.00 N ATOM 528 CA TYR A 37 -1.615 2.113 -3.221 1.00 0.00 C ATOM 529 C TYR A 37 -1.948 3.119 -4.332 1.00 0.00 C ATOM 530 O TYR A 37 -2.897 2.931 -5.069 1.00 0.00 O ATOM 531 CB TYR A 37 -1.893 0.700 -3.721 1.00 0.00 C ATOM 532 CG TYR A 37 -1.203 -0.304 -2.829 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.189 -0.269 -2.684 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.952 -1.274 -2.152 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.832 -1.201 -1.863 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.309 -2.208 -1.331 1.00 0.00 C ATOM 537 CZ TYR A 37 0.084 -2.172 -1.186 1.00 0.00 C ATOM 538 OH TYR A 37 0.719 -3.093 -0.379 1.00 0.00 O ATOM 0 H TYR A 37 -3.472 2.334 -2.219 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.565 2.208 -2.946 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.967 0.513 -3.732 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.540 0.592 -4.747 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.767 0.479 -3.207 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.026 -1.302 -2.263 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.906 -1.172 -1.751 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.887 -2.956 -0.809 1.00 0.00 H new ATOM 0 HH TYR A 37 1.532 -2.694 -0.004 1.00 0.00 H new ATOM 548 N PRO A 38 -1.156 4.160 -4.418 1.00 0.00 N ATOM 549 CA PRO A 38 -1.350 5.210 -5.435 1.00 0.00 C ATOM 550 C PRO A 38 -1.217 4.616 -6.839 1.00 0.00 C ATOM 551 O PRO A 38 -0.381 3.769 -7.089 1.00 0.00 O ATOM 552 CB PRO A 38 -0.230 6.225 -5.170 1.00 0.00 C ATOM 553 CG PRO A 38 0.605 5.705 -3.971 1.00 0.00 C ATOM 554 CD PRO A 38 -0.014 4.375 -3.513 1.00 0.00 C ATOM 0 HA PRO A 38 -2.338 5.667 -5.378 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.399 6.339 -6.053 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.648 7.207 -4.947 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.645 5.562 -4.263 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.599 6.430 -3.157 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.705 3.559 -3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.337 4.426 -2.473 1.00 0.00 H new ATOM 562 N HIS A 39 -2.035 5.051 -7.758 1.00 0.00 N ATOM 563 CA HIS A 39 -1.956 4.510 -9.144 1.00 0.00 C ATOM 564 C HIS A 39 -2.517 5.540 -10.125 1.00 0.00 C ATOM 565 O HIS A 39 -1.811 6.488 -10.429 1.00 0.00 O ATOM 566 CB HIS A 39 -2.774 3.221 -9.234 1.00 0.00 C ATOM 567 CG HIS A 39 -1.905 2.048 -8.875 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.177 1.231 -7.789 1.00 0.00 N ATOM 569 CD2 HIS A 39 -0.763 1.543 -9.447 1.00 0.00 C ATOM 570 CE1 HIS A 39 -1.219 0.287 -7.741 1.00 0.00 C ATOM 571 NE2 HIS A 39 -0.332 0.431 -8.729 1.00 0.00 N ATOM 572 OXT HIS A 39 -3.644 5.364 -10.558 1.00 0.00 O ATOM 0 H HIS A 39 -2.755 5.758 -7.609 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.916 4.299 -9.394 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.629 3.273 -8.560 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.170 3.099 -10.242 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.274 1.947 -10.321 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.173 -0.492 -6.994 1.00 0.00 H new ATOM 0 HE2 HIS A 39 0.486 -0.149 -8.917 1.00 0.00 H new