USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 271 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 25 SER OG : rot -150:sc= 0.0467 USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 1.06 USER MOD Single : A 1 GLU N :NH3+ -171:sc= 0 (180deg=-0.0862) USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0113) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0541 USER MOD Single : A 13 ASN : amide:sc=-0.00567 X(o=-0.0057,f=-0.0057) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -37:sc= 0.0446 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0219 K(o=-0.022,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.350 1.362 -2.781 1.00 0.00 N ATOM 2 CA GLU A 1 2.226 0.443 -1.656 1.00 0.00 C ATOM 3 C GLU A 1 3.046 -0.821 -1.894 1.00 0.00 C ATOM 4 O GLU A 1 3.712 -1.323 -0.987 1.00 0.00 O ATOM 5 CB GLU A 1 0.758 0.076 -1.428 1.00 0.00 C ATOM 6 CG GLU A 1 -0.033 1.154 -0.705 1.00 0.00 C ATOM 7 CD GLU A 1 -1.360 0.646 -0.175 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.385 -0.460 0.404 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.375 1.356 -0.340 1.00 0.00 O ATOM 0 H1 GLU A 1 1.912 2.273 -2.535 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.356 1.509 -3.000 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.870 0.960 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 1 2.610 0.943 -0.767 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.288 -0.124 -2.391 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.708 -0.848 -0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.561 1.541 0.123 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.212 1.986 -1.386 1.00 0.00 H new ATOM 16 N CYS A 2 2.994 -1.333 -3.119 1.00 0.00 N ATOM 17 CA CYS A 2 3.730 -2.539 -3.477 1.00 0.00 C ATOM 18 C CYS A 2 5.068 -2.188 -4.121 1.00 0.00 C ATOM 19 O CYS A 2 5.413 -1.014 -4.264 1.00 0.00 O ATOM 20 CB CYS A 2 2.903 -3.402 -4.432 1.00 0.00 C ATOM 21 SG CYS A 2 1.146 -3.546 -3.971 1.00 0.00 S ATOM 0 H CYS A 2 2.449 -0.931 -3.881 1.00 0.00 H new ATOM 0 HA CYS A 2 3.922 -3.102 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.971 -2.982 -5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.340 -4.400 -4.474 1.00 0.00 H new ATOM 26 N LEU A 3 5.818 -3.213 -4.509 1.00 0.00 N ATOM 27 CA LEU A 3 7.119 -3.015 -5.139 1.00 0.00 C ATOM 28 C LEU A 3 6.961 -2.490 -6.563 1.00 0.00 C ATOM 29 O LEU A 3 5.844 -2.303 -7.044 1.00 0.00 O ATOM 30 CB LEU A 3 7.908 -4.325 -5.151 1.00 0.00 C ATOM 31 CG LEU A 3 8.761 -4.607 -3.913 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.107 -4.022 -2.671 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.983 -6.103 -3.748 1.00 0.00 C ATOM 0 H LEU A 3 5.548 -4.190 -4.399 1.00 0.00 H new ATOM 0 HA LEU A 3 7.667 -2.274 -4.557 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.205 -5.148 -5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.560 -4.325 -6.024 1.00 0.00 H new ATOM 0 HG LEU A 3 9.732 -4.129 -4.047 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.727 -4.232 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.001 -2.944 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.123 -4.470 -2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.592 -6.285 -2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.021 -6.603 -3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.495 -6.494 -4.627 1.00 0.00 H new ATOM 45 N GLU A 4 8.086 -2.258 -7.231 1.00 0.00 N ATOM 46 CA GLU A 4 8.071 -1.757 -8.600 1.00 0.00 C ATOM 47 C GLU A 4 8.707 -2.763 -9.555 1.00 0.00 C ATOM 48 O GLU A 4 9.098 -3.858 -9.149 1.00 0.00 O ATOM 49 CB GLU A 4 8.809 -0.419 -8.686 1.00 0.00 C ATOM 50 CG GLU A 4 7.885 0.776 -8.848 1.00 0.00 C ATOM 51 CD GLU A 4 8.485 2.055 -8.297 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.727 2.137 -8.204 1.00 0.00 O ATOM 53 OE2 GLU A 4 7.711 2.975 -7.960 1.00 0.00 O ATOM 0 H GLU A 4 9.019 -2.409 -6.847 1.00 0.00 H new ATOM 0 HA GLU A 4 7.032 -1.610 -8.894 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.408 -0.285 -7.785 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.501 -0.449 -9.527 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.655 0.912 -9.905 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.942 0.573 -8.340 1.00 0.00 H new ATOM 60 N ILE A 5 8.807 -2.384 -10.824 1.00 0.00 N ATOM 61 CA ILE A 5 9.396 -3.252 -11.837 1.00 0.00 C ATOM 62 C ILE A 5 10.915 -3.292 -11.710 1.00 0.00 C ATOM 63 O ILE A 5 11.550 -2.284 -11.400 1.00 0.00 O ATOM 64 CB ILE A 5 9.023 -2.793 -13.258 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.599 -3.232 -13.603 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.014 -3.347 -14.271 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.442 -4.732 -13.725 1.00 0.00 C ATOM 0 H ILE A 5 8.488 -1.481 -11.176 1.00 0.00 H new ATOM 0 HA ILE A 5 8.993 -4.251 -11.670 1.00 0.00 H new ATOM 0 HB ILE A 5 9.066 -1.704 -13.295 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.918 -2.865 -12.835 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.301 -2.766 -14.542 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.737 -3.014 -15.271 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.016 -2.989 -14.034 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.001 -4.436 -14.235 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.407 -4.971 -13.971 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.097 -5.104 -14.513 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.708 -5.204 -12.779 1.00 0.00 H new ATOM 79 N PHE A 6 11.493 -4.464 -11.953 1.00 0.00 N ATOM 80 CA PHE A 6 12.938 -4.637 -11.867 1.00 0.00 C ATOM 81 C PHE A 6 13.411 -4.548 -10.419 1.00 0.00 C ATOM 82 O PHE A 6 14.580 -4.267 -10.151 1.00 0.00 O ATOM 83 CB PHE A 6 13.650 -3.580 -12.713 1.00 0.00 C ATOM 84 CG PHE A 6 14.450 -4.157 -13.846 1.00 0.00 C ATOM 85 CD1 PHE A 6 13.851 -4.984 -14.783 1.00 0.00 C ATOM 86 CD2 PHE A 6 15.800 -3.874 -13.973 1.00 0.00 C ATOM 87 CE1 PHE A 6 14.584 -5.518 -15.826 1.00 0.00 C ATOM 88 CE2 PHE A 6 16.538 -4.404 -15.015 1.00 0.00 C ATOM 89 CZ PHE A 6 15.929 -5.228 -15.942 1.00 0.00 C ATOM 0 H PHE A 6 10.982 -5.308 -12.211 1.00 0.00 H new ATOM 0 HA PHE A 6 13.184 -5.627 -12.251 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.909 -2.890 -13.117 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.312 -2.998 -12.071 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.799 -5.214 -14.697 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.281 -3.232 -13.250 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.105 -6.161 -16.549 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.589 -4.174 -15.104 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.504 -5.644 -16.756 1.00 0.00 H new ATOM 99 N LYS A 7 12.495 -4.791 -9.488 1.00 0.00 N ATOM 100 CA LYS A 7 12.816 -4.740 -8.066 1.00 0.00 C ATOM 101 C LYS A 7 13.021 -6.143 -7.504 1.00 0.00 C ATOM 102 O LYS A 7 12.279 -7.068 -7.832 1.00 0.00 O ATOM 103 CB LYS A 7 11.701 -4.029 -7.296 1.00 0.00 C ATOM 104 CG LYS A 7 11.721 -2.518 -7.454 1.00 0.00 C ATOM 105 CD LYS A 7 12.981 -1.911 -6.860 1.00 0.00 C ATOM 106 CE LYS A 7 12.774 -0.451 -6.488 1.00 0.00 C ATOM 107 NZ LYS A 7 12.009 -0.305 -5.219 1.00 0.00 N ATOM 0 H LYS A 7 11.524 -5.025 -9.692 1.00 0.00 H new ATOM 0 HA LYS A 7 13.744 -4.181 -7.948 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.737 -4.409 -7.635 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.787 -4.277 -6.238 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.656 -2.261 -8.511 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.845 -2.089 -6.967 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.275 -2.475 -5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 13.798 -1.993 -7.577 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.743 0.039 -6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.243 0.057 -7.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.976 0.698 -4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.040 -0.658 -5.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.475 -0.853 -4.468 1.00 0.00 H new ATOM 121 N ALA A 8 14.033 -6.293 -6.655 1.00 0.00 N ATOM 122 CA ALA A 8 14.333 -7.583 -6.045 1.00 0.00 C ATOM 123 C ALA A 8 13.081 -8.209 -5.440 1.00 0.00 C ATOM 124 O ALA A 8 12.530 -7.700 -4.463 1.00 0.00 O ATOM 125 CB ALA A 8 15.412 -7.426 -4.984 1.00 0.00 C ATOM 0 H ALA A 8 14.658 -5.538 -6.374 1.00 0.00 H new ATOM 0 HA ALA A 8 14.700 -8.250 -6.825 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.626 -8.397 -4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.318 -7.030 -5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.066 -6.739 -4.212 1.00 0.00 H new ATOM 131 N CYS A 9 12.635 -9.314 -6.027 1.00 0.00 N ATOM 132 CA CYS A 9 11.447 -10.010 -5.547 1.00 0.00 C ATOM 133 C CYS A 9 11.783 -11.441 -5.137 1.00 0.00 C ATOM 134 O CYS A 9 12.622 -12.094 -5.756 1.00 0.00 O ATOM 135 CB CYS A 9 10.364 -10.018 -6.627 1.00 0.00 C ATOM 136 SG CYS A 9 10.693 -11.167 -8.002 1.00 0.00 S ATOM 0 H CYS A 9 13.079 -9.747 -6.837 1.00 0.00 H new ATOM 0 HA CYS A 9 11.074 -9.478 -4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.411 -10.281 -6.168 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.258 -9.010 -7.028 1.00 0.00 H new ATOM 141 N ASN A 10 11.121 -11.921 -4.090 1.00 0.00 N ATOM 142 CA ASN A 10 11.348 -13.275 -3.597 1.00 0.00 C ATOM 143 C ASN A 10 10.032 -14.036 -3.468 1.00 0.00 C ATOM 144 O ASN A 10 8.951 -13.450 -3.407 1.00 0.00 O ATOM 145 CB ASN A 10 12.061 -13.234 -2.243 1.00 0.00 C ATOM 146 CG ASN A 10 13.571 -13.268 -2.384 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.145 -12.559 -3.211 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.222 -14.094 -1.574 1.00 0.00 N ATOM 0 H ASN A 10 10.423 -11.393 -3.566 1.00 0.00 H new ATOM 0 HA ASN A 10 11.979 -13.796 -4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.769 -12.330 -1.709 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.736 -14.081 -1.638 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.239 -14.159 -1.622 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.705 -14.663 -0.904 1.00 0.00 H new ATOM 155 N PRO A 11 10.124 -15.373 -3.424 1.00 0.00 N ATOM 156 CA PRO A 11 8.951 -16.243 -3.300 1.00 0.00 C ATOM 157 C PRO A 11 8.298 -16.145 -1.925 1.00 0.00 C ATOM 158 O PRO A 11 7.073 -16.151 -1.807 1.00 0.00 O ATOM 159 CB PRO A 11 9.524 -17.645 -3.520 1.00 0.00 C ATOM 160 CG PRO A 11 10.956 -17.535 -3.126 1.00 0.00 C ATOM 161 CD PRO A 11 11.380 -16.139 -3.490 1.00 0.00 C ATOM 0 HA PRO A 11 8.167 -15.972 -4.007 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.002 -18.385 -2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.422 -17.956 -4.560 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.082 -17.715 -2.058 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.562 -18.275 -3.648 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.124 -15.751 -2.795 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.823 -16.100 -4.485 1.00 0.00 H new ATOM 169 N SER A 12 9.124 -16.054 -0.888 1.00 0.00 N ATOM 170 CA SER A 12 8.627 -15.957 0.479 1.00 0.00 C ATOM 171 C SER A 12 8.430 -14.500 0.884 1.00 0.00 C ATOM 172 O SER A 12 7.732 -14.202 1.853 1.00 0.00 O ATOM 173 CB SER A 12 9.596 -16.641 1.446 1.00 0.00 C ATOM 174 OG SER A 12 10.931 -16.553 0.978 1.00 0.00 O ATOM 0 H SER A 12 10.141 -16.045 -0.969 1.00 0.00 H new ATOM 0 HA SER A 12 7.662 -16.462 0.525 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.521 -16.177 2.430 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.317 -17.688 1.565 1.00 0.00 H new ATOM 0 HG SER A 12 11.531 -16.996 1.614 1.00 0.00 H new ATOM 180 N ASN A 13 9.051 -13.595 0.134 1.00 0.00 N ATOM 181 CA ASN A 13 8.945 -12.167 0.414 1.00 0.00 C ATOM 182 C ASN A 13 8.277 -11.434 -0.744 1.00 0.00 C ATOM 183 O ASN A 13 8.601 -10.281 -1.032 1.00 0.00 O ATOM 184 CB ASN A 13 10.331 -11.574 0.677 1.00 0.00 C ATOM 185 CG ASN A 13 10.271 -10.325 1.535 1.00 0.00 C ATOM 186 OD1 ASN A 13 9.943 -10.386 2.720 1.00 0.00 O ATOM 187 ND2 ASN A 13 10.590 -9.182 0.938 1.00 0.00 N ATOM 0 H ASN A 13 9.633 -13.825 -0.672 1.00 0.00 H new ATOM 0 HA ASN A 13 8.328 -12.041 1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.955 -12.320 1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.808 -11.336 -0.274 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.569 -8.309 1.464 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.856 -9.178 -0.047 1.00 0.00 H new ATOM 194 N ASP A 14 7.343 -12.109 -1.405 1.00 0.00 N ATOM 195 CA ASP A 14 6.627 -11.521 -2.532 1.00 0.00 C ATOM 196 C ASP A 14 5.861 -10.275 -2.098 1.00 0.00 C ATOM 197 O ASP A 14 4.751 -10.369 -1.576 1.00 0.00 O ATOM 198 CB ASP A 14 5.664 -12.542 -3.139 1.00 0.00 C ATOM 199 CG ASP A 14 6.289 -13.321 -4.280 1.00 0.00 C ATOM 200 OD1 ASP A 14 6.935 -12.691 -5.144 1.00 0.00 O ATOM 201 OD2 ASP A 14 6.132 -14.559 -4.310 1.00 0.00 O ATOM 0 H ASP A 14 7.064 -13.064 -1.180 1.00 0.00 H new ATOM 0 HA ASP A 14 7.359 -11.231 -3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.339 -13.236 -2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.773 -12.027 -3.499 1.00 0.00 H new ATOM 206 N GLN A 15 6.463 -9.111 -2.318 1.00 0.00 N ATOM 207 CA GLN A 15 5.837 -7.847 -1.949 1.00 0.00 C ATOM 208 C GLN A 15 5.201 -7.179 -3.163 1.00 0.00 C ATOM 209 O GLN A 15 4.304 -6.346 -3.028 1.00 0.00 O ATOM 210 CB GLN A 15 6.868 -6.909 -1.318 1.00 0.00 C ATOM 211 CG GLN A 15 6.883 -6.956 0.202 1.00 0.00 C ATOM 212 CD GLN A 15 7.486 -5.709 0.818 1.00 0.00 C ATOM 213 OE1 GLN A 15 8.636 -5.713 1.258 1.00 0.00 O ATOM 214 NE2 GLN A 15 6.710 -4.632 0.854 1.00 0.00 N ATOM 0 H GLN A 15 7.382 -9.017 -2.749 1.00 0.00 H new ATOM 0 HA GLN A 15 5.053 -8.057 -1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.859 -7.168 -1.691 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.663 -5.888 -1.640 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.864 -7.081 0.568 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.449 -7.828 0.529 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.763 -4.673 0.478 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.061 -3.764 1.258 1.00 0.00 H new ATOM 223 N CYS A 16 5.671 -7.548 -4.350 1.00 0.00 N ATOM 224 CA CYS A 16 5.149 -6.985 -5.589 1.00 0.00 C ATOM 225 C CYS A 16 3.624 -7.020 -5.603 1.00 0.00 C ATOM 226 O CYS A 16 3.008 -7.933 -5.051 1.00 0.00 O ATOM 227 CB CYS A 16 5.699 -7.751 -6.793 1.00 0.00 C ATOM 228 SG CYS A 16 6.453 -6.691 -8.069 1.00 0.00 S ATOM 0 H CYS A 16 6.413 -8.235 -4.480 1.00 0.00 H new ATOM 0 HA CYS A 16 5.471 -5.945 -5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.443 -8.467 -6.445 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.890 -8.325 -7.245 1.00 0.00 H new ATOM 233 N CYS A 17 3.020 -6.020 -6.237 1.00 0.00 N ATOM 234 CA CYS A 17 1.567 -5.935 -6.323 1.00 0.00 C ATOM 235 C CYS A 17 1.007 -7.061 -7.188 1.00 0.00 C ATOM 236 O CYS A 17 0.880 -6.920 -8.404 1.00 0.00 O ATOM 237 CB CYS A 17 1.148 -4.580 -6.896 1.00 0.00 C ATOM 238 SG CYS A 17 0.200 -3.544 -5.736 1.00 0.00 S ATOM 0 H CYS A 17 3.515 -5.257 -6.699 1.00 0.00 H new ATOM 0 HA CYS A 17 1.161 -6.037 -5.317 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.041 -4.037 -7.206 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.549 -4.746 -7.792 1.00 0.00 H new ATOM 243 N LYS A 18 0.673 -8.178 -6.551 1.00 0.00 N ATOM 244 CA LYS A 18 0.124 -9.328 -7.260 1.00 0.00 C ATOM 245 C LYS A 18 -1.384 -9.189 -7.438 1.00 0.00 C ATOM 246 O LYS A 18 -2.045 -10.095 -7.944 1.00 0.00 O ATOM 247 CB LYS A 18 0.442 -10.619 -6.503 1.00 0.00 C ATOM 248 CG LYS A 18 1.749 -11.267 -6.927 1.00 0.00 C ATOM 249 CD LYS A 18 1.976 -12.586 -6.208 1.00 0.00 C ATOM 250 CE LYS A 18 1.086 -13.686 -6.767 1.00 0.00 C ATOM 251 NZ LYS A 18 1.737 -14.407 -7.896 1.00 0.00 N ATOM 0 H LYS A 18 0.773 -8.312 -5.545 1.00 0.00 H new ATOM 0 HA LYS A 18 0.586 -9.369 -8.246 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.483 -10.404 -5.435 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.371 -11.329 -6.654 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.740 -11.435 -8.004 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.577 -10.590 -6.717 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.022 -12.879 -6.304 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.776 -12.461 -5.144 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.844 -14.395 -5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.145 -13.254 -7.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.098 -15.148 -8.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.945 -13.736 -8.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.623 -14.841 -7.566 1.00 0.00 H new ATOM 265 N SER A 19 -1.922 -8.048 -7.019 1.00 0.00 N ATOM 266 CA SER A 19 -3.354 -7.791 -7.130 1.00 0.00 C ATOM 267 C SER A 19 -3.641 -6.787 -8.243 1.00 0.00 C ATOM 268 O SER A 19 -4.791 -6.587 -8.631 1.00 0.00 O ATOM 269 CB SER A 19 -3.904 -7.269 -5.802 1.00 0.00 C ATOM 270 OG SER A 19 -5.315 -7.392 -5.751 1.00 0.00 O ATOM 0 H SER A 19 -1.388 -7.287 -6.600 1.00 0.00 H new ATOM 0 HA SER A 19 -3.849 -8.731 -7.376 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.457 -7.823 -4.977 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.622 -6.224 -5.674 1.00 0.00 H new ATOM 0 HG SER A 19 -5.692 -7.202 -6.635 1.00 0.00 H new ATOM 276 N SER A 20 -2.586 -6.159 -8.751 1.00 0.00 N ATOM 277 CA SER A 20 -2.723 -5.172 -9.816 1.00 0.00 C ATOM 278 C SER A 20 -2.318 -5.765 -11.162 1.00 0.00 C ATOM 279 O SER A 20 -3.166 -6.194 -11.945 1.00 0.00 O ATOM 280 CB SER A 20 -1.870 -3.940 -9.511 1.00 0.00 C ATOM 281 OG SER A 20 -2.576 -3.018 -8.699 1.00 0.00 O ATOM 0 H SER A 20 -1.627 -6.316 -8.442 1.00 0.00 H new ATOM 0 HA SER A 20 -3.770 -4.875 -9.870 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.953 -4.245 -9.007 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.576 -3.458 -10.443 1.00 0.00 H new ATOM 0 HG SER A 20 -2.008 -2.240 -8.517 1.00 0.00 H new ATOM 287 N LYS A 21 -1.016 -5.787 -11.423 1.00 0.00 N ATOM 288 CA LYS A 21 -0.495 -6.329 -12.673 1.00 0.00 C ATOM 289 C LYS A 21 0.981 -6.688 -12.537 1.00 0.00 C ATOM 290 O LYS A 21 1.686 -6.848 -13.535 1.00 0.00 O ATOM 291 CB LYS A 21 -0.683 -5.319 -13.808 1.00 0.00 C ATOM 292 CG LYS A 21 -0.320 -3.895 -13.421 1.00 0.00 C ATOM 293 CD LYS A 21 -1.559 -3.059 -13.147 1.00 0.00 C ATOM 294 CE LYS A 21 -2.102 -2.433 -14.422 1.00 0.00 C ATOM 295 NZ LYS A 21 -1.689 -1.009 -14.560 1.00 0.00 N ATOM 0 H LYS A 21 -0.301 -5.436 -10.786 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.051 -7.237 -12.906 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.072 -5.623 -14.658 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.722 -5.344 -14.137 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.314 -3.908 -12.535 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.260 -3.436 -14.222 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.327 -3.684 -12.691 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.319 -2.275 -12.429 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.748 -2.999 -15.284 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.190 -2.497 -14.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.079 -0.618 -15.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.048 -0.463 -13.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.651 -0.949 -14.584 1.00 0.00 H new ATOM 309 N LEU A 22 1.442 -6.816 -11.298 1.00 0.00 N ATOM 310 CA LEU A 22 2.835 -7.158 -11.032 1.00 0.00 C ATOM 311 C LEU A 22 2.969 -8.624 -10.633 1.00 0.00 C ATOM 312 O LEU A 22 2.105 -9.173 -9.948 1.00 0.00 O ATOM 313 CB LEU A 22 3.399 -6.264 -9.926 1.00 0.00 C ATOM 314 CG LEU A 22 2.982 -4.793 -9.975 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.850 -3.961 -9.043 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.066 -4.263 -11.399 1.00 0.00 C ATOM 0 H LEU A 22 0.872 -6.688 -10.462 1.00 0.00 H new ATOM 0 HA LEU A 22 3.404 -6.996 -11.948 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.095 -6.675 -8.963 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.487 -6.314 -9.965 1.00 0.00 H new ATOM 0 HG LEU A 22 1.948 -4.717 -9.640 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.539 -2.917 -9.091 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.741 -4.326 -8.022 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.893 -4.043 -9.348 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.766 -3.215 -11.416 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.090 -4.353 -11.761 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.402 -4.841 -12.042 1.00 0.00 H new ATOM 328 N VAL A 23 4.057 -9.253 -11.064 1.00 0.00 N ATOM 329 CA VAL A 23 4.306 -10.655 -10.750 1.00 0.00 C ATOM 330 C VAL A 23 5.801 -10.952 -10.708 1.00 0.00 C ATOM 331 O VAL A 23 6.527 -10.672 -11.662 1.00 0.00 O ATOM 332 CB VAL A 23 3.636 -11.588 -11.776 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.134 -11.282 -13.180 1.00 0.00 C ATOM 334 CG2 VAL A 23 3.891 -13.044 -11.417 1.00 0.00 C ATOM 0 H VAL A 23 4.781 -8.814 -11.632 1.00 0.00 H new ATOM 0 HA VAL A 23 3.874 -10.840 -9.766 1.00 0.00 H new ATOM 0 HB VAL A 23 2.560 -11.414 -11.752 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.650 -11.951 -13.892 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.896 -10.249 -13.433 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.214 -11.427 -13.223 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.411 -13.690 -12.152 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.964 -13.235 -11.412 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.481 -13.252 -10.429 1.00 0.00 H new ATOM 344 N CYS A 24 6.255 -11.521 -9.597 1.00 0.00 N ATOM 345 CA CYS A 24 7.663 -11.857 -9.429 1.00 0.00 C ATOM 346 C CYS A 24 8.133 -12.797 -10.536 1.00 0.00 C ATOM 347 O CYS A 24 7.720 -13.955 -10.598 1.00 0.00 O ATOM 348 CB CYS A 24 7.896 -12.504 -8.062 1.00 0.00 C ATOM 349 SG CYS A 24 9.646 -12.841 -7.688 1.00 0.00 S ATOM 0 H CYS A 24 5.667 -11.759 -8.798 1.00 0.00 H new ATOM 0 HA CYS A 24 8.241 -10.935 -9.489 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.489 -11.852 -7.289 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.339 -13.440 -8.015 1.00 0.00 H new ATOM 354 N SER A 25 9.000 -12.290 -11.407 1.00 0.00 N ATOM 355 CA SER A 25 9.524 -13.082 -12.513 1.00 0.00 C ATOM 356 C SER A 25 10.061 -14.421 -12.016 1.00 0.00 C ATOM 357 O SER A 25 10.647 -14.505 -10.936 1.00 0.00 O ATOM 358 CB SER A 25 10.630 -12.314 -13.239 1.00 0.00 C ATOM 359 OG SER A 25 10.788 -12.781 -14.568 1.00 0.00 O ATOM 0 H SER A 25 9.354 -11.334 -11.368 1.00 0.00 H new ATOM 0 HA SER A 25 8.707 -13.274 -13.209 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.391 -11.250 -13.250 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.569 -12.424 -12.697 1.00 0.00 H new ATOM 0 HG SER A 25 11.719 -12.658 -14.850 1.00 0.00 H new ATOM 365 N ARG A 26 9.857 -15.466 -12.812 1.00 0.00 N ATOM 366 CA ARG A 26 10.319 -16.801 -12.453 1.00 0.00 C ATOM 367 C ARG A 26 11.785 -16.988 -12.830 1.00 0.00 C ATOM 368 O ARG A 26 12.608 -17.368 -11.996 1.00 0.00 O ATOM 369 CB ARG A 26 9.463 -17.863 -13.147 1.00 0.00 C ATOM 370 CG ARG A 26 9.635 -19.257 -12.567 1.00 0.00 C ATOM 371 CD ARG A 26 8.436 -20.140 -12.875 1.00 0.00 C ATOM 372 NE ARG A 26 8.563 -20.803 -14.170 1.00 0.00 N ATOM 373 CZ ARG A 26 9.386 -21.820 -14.398 1.00 0.00 C ATOM 374 NH1 ARG A 26 10.151 -22.289 -13.422 1.00 0.00 N ATOM 375 NH2 ARG A 26 9.445 -22.371 -15.604 1.00 0.00 N ATOM 0 H ARG A 26 9.375 -15.413 -13.709 1.00 0.00 H new ATOM 0 HA ARG A 26 10.222 -16.914 -11.373 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.414 -17.576 -13.076 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.716 -17.886 -14.207 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.538 -19.713 -12.974 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.771 -19.189 -11.488 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.328 -20.891 -12.092 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.529 -19.536 -12.864 1.00 0.00 H new ATOM 0 HE ARG A 26 7.988 -20.466 -14.942 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.108 -21.869 -12.494 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.782 -23.070 -13.599 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.858 -22.013 -16.357 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.078 -23.152 -15.777 1.00 0.00 H new ATOM 389 N LYS A 27 12.106 -16.720 -14.091 1.00 0.00 N ATOM 390 CA LYS A 27 13.473 -16.858 -14.580 1.00 0.00 C ATOM 391 C LYS A 27 14.414 -15.916 -13.835 1.00 0.00 C ATOM 392 O LYS A 27 15.377 -16.354 -13.205 1.00 0.00 O ATOM 393 CB LYS A 27 13.531 -16.572 -16.082 1.00 0.00 C ATOM 394 CG LYS A 27 13.109 -17.750 -16.942 1.00 0.00 C ATOM 395 CD LYS A 27 13.112 -17.392 -18.419 1.00 0.00 C ATOM 396 CE LYS A 27 11.888 -16.572 -18.796 1.00 0.00 C ATOM 397 NZ LYS A 27 12.132 -15.737 -20.005 1.00 0.00 N ATOM 0 H LYS A 27 11.437 -16.406 -14.794 1.00 0.00 H new ATOM 0 HA LYS A 27 13.795 -17.883 -14.400 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.888 -15.721 -16.306 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.548 -16.283 -16.349 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.784 -18.588 -16.769 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.112 -18.077 -16.648 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.015 -16.830 -18.656 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.138 -18.304 -19.015 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.046 -17.239 -18.979 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.610 -15.929 -17.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.275 -15.193 -20.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.919 -15.083 -19.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.373 -16.352 -20.809 1.00 0.00 H new ATOM 411 N THR A 28 14.129 -14.620 -13.912 1.00 0.00 N ATOM 412 CA THR A 28 14.950 -13.616 -13.245 1.00 0.00 C ATOM 413 C THR A 28 14.587 -13.502 -11.769 1.00 0.00 C ATOM 414 O THR A 28 13.620 -14.109 -11.309 1.00 0.00 O ATOM 415 CB THR A 28 14.796 -12.235 -13.908 1.00 0.00 C ATOM 416 OG1 THR A 28 13.468 -11.739 -13.706 1.00 0.00 O ATOM 417 CG2 THR A 28 15.092 -12.314 -15.398 1.00 0.00 C ATOM 0 H THR A 28 13.336 -14.241 -14.429 1.00 0.00 H new ATOM 0 HA THR A 28 15.986 -13.942 -13.337 1.00 0.00 H new ATOM 0 HB THR A 28 15.511 -11.554 -13.447 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.379 -10.860 -14.129 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.977 -11.326 -15.845 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.114 -12.663 -15.548 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.398 -13.009 -15.870 1.00 0.00 H new ATOM 425 N ARG A 29 15.369 -12.720 -11.032 1.00 0.00 N ATOM 426 CA ARG A 29 15.130 -12.527 -9.606 1.00 0.00 C ATOM 427 C ARG A 29 14.378 -11.224 -9.353 1.00 0.00 C ATOM 428 O ARG A 29 14.011 -10.918 -8.218 1.00 0.00 O ATOM 429 CB ARG A 29 16.455 -12.520 -8.842 1.00 0.00 C ATOM 430 CG ARG A 29 16.306 -12.832 -7.362 1.00 0.00 C ATOM 431 CD ARG A 29 17.597 -12.567 -6.604 1.00 0.00 C ATOM 432 NE ARG A 29 18.608 -13.587 -6.872 1.00 0.00 N ATOM 433 CZ ARG A 29 19.836 -13.556 -6.364 1.00 0.00 C ATOM 434 NH1 ARG A 29 20.202 -12.563 -5.567 1.00 0.00 N ATOM 435 NH2 ARG A 29 20.699 -14.521 -6.654 1.00 0.00 N ATOM 0 H ARG A 29 16.173 -12.210 -11.398 1.00 0.00 H new ATOM 0 HA ARG A 29 14.517 -13.355 -9.250 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.128 -13.249 -9.292 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.924 -11.542 -8.953 1.00 0.00 H new ATOM 0 HG2 ARG A 29 15.504 -12.226 -6.940 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.017 -13.875 -7.236 1.00 0.00 H new ATOM 0 HD2 ARG A 29 17.987 -11.588 -6.883 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.389 -12.534 -5.534 1.00 0.00 H new ATOM 0 HE ARG A 29 18.358 -14.365 -7.482 1.00 0.00 H new ATOM 0 HH11 ARG A 29 19.541 -11.820 -5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 29 21.145 -12.542 -5.179 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.420 -15.287 -7.267 1.00 0.00 H new ATOM 0 HH22 ARG A 29 21.641 -14.497 -6.264 1.00 0.00 H new ATOM 449 N TRP A 30 14.152 -10.461 -10.417 1.00 0.00 N ATOM 450 CA TRP A 30 13.443 -9.191 -10.309 1.00 0.00 C ATOM 451 C TRP A 30 11.989 -9.340 -10.742 1.00 0.00 C ATOM 452 O TRP A 30 11.668 -10.159 -11.603 1.00 0.00 O ATOM 453 CB TRP A 30 14.134 -8.124 -11.160 1.00 0.00 C ATOM 454 CG TRP A 30 14.364 -8.553 -12.578 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.410 -8.851 -13.509 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.628 -8.732 -13.225 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.005 -9.205 -14.695 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.365 -9.139 -14.548 1.00 0.00 C ATOM 459 CE3 TRP A 30 16.957 -8.586 -12.817 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.382 -9.403 -15.461 1.00 0.00 C ATOM 461 CZ3 TRP A 30 17.965 -8.849 -13.725 1.00 0.00 C ATOM 462 CH2 TRP A 30 17.674 -9.252 -15.035 1.00 0.00 C ATOM 0 H TRP A 30 14.449 -10.699 -11.363 1.00 0.00 H new ATOM 0 HA TRP A 30 13.461 -8.881 -9.264 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.529 -7.218 -11.156 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.091 -7.870 -10.705 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.344 -8.814 -13.338 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.514 -9.474 -15.547 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.192 -8.273 -11.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.159 -9.716 -16.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 18.995 -8.742 -13.419 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.484 -9.447 -15.722 1.00 0.00 H new ATOM 473 N CYS A 31 11.112 -8.544 -10.139 1.00 0.00 N ATOM 474 CA CYS A 31 9.691 -8.587 -10.462 1.00 0.00 C ATOM 475 C CYS A 31 9.430 -8.008 -11.850 1.00 0.00 C ATOM 476 O CYS A 31 10.112 -7.080 -12.284 1.00 0.00 O ATOM 477 CB CYS A 31 8.885 -7.815 -9.416 1.00 0.00 C ATOM 478 SG CYS A 31 7.082 -8.036 -9.555 1.00 0.00 S ATOM 0 H CYS A 31 11.361 -7.861 -9.424 1.00 0.00 H new ATOM 0 HA CYS A 31 9.375 -9.630 -10.457 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.203 -8.130 -8.422 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.118 -6.754 -9.504 1.00 0.00 H new ATOM 483 N ALA A 32 8.439 -8.563 -12.540 1.00 0.00 N ATOM 484 CA ALA A 32 8.087 -8.101 -13.876 1.00 0.00 C ATOM 485 C ALA A 32 6.615 -7.709 -13.952 1.00 0.00 C ATOM 486 O ALA A 32 5.873 -7.857 -12.980 1.00 0.00 O ATOM 487 CB ALA A 32 8.403 -9.175 -14.907 1.00 0.00 C ATOM 0 H ALA A 32 7.866 -9.333 -12.195 1.00 0.00 H new ATOM 0 HA ALA A 32 8.683 -7.216 -14.095 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.135 -8.816 -15.901 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.468 -9.404 -14.879 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.832 -10.076 -14.681 1.00 0.00 H new ATOM 493 N TYR A 33 6.199 -7.210 -15.110 1.00 0.00 N ATOM 494 CA TYR A 33 4.815 -6.795 -15.311 1.00 0.00 C ATOM 495 C TYR A 33 3.997 -7.914 -15.948 1.00 0.00 C ATOM 496 O TYR A 33 2.769 -7.912 -15.884 1.00 0.00 O ATOM 497 CB TYR A 33 4.759 -5.543 -16.188 1.00 0.00 C ATOM 498 CG TYR A 33 5.534 -5.673 -17.479 1.00 0.00 C ATOM 499 CD1 TYR A 33 4.951 -6.234 -18.609 1.00 0.00 C ATOM 500 CD2 TYR A 33 6.849 -5.235 -17.570 1.00 0.00 C ATOM 501 CE1 TYR A 33 5.656 -6.355 -19.791 1.00 0.00 C ATOM 502 CE2 TYR A 33 7.561 -5.351 -18.748 1.00 0.00 C ATOM 503 CZ TYR A 33 6.960 -5.912 -19.856 1.00 0.00 C ATOM 504 OH TYR A 33 7.665 -6.031 -21.032 1.00 0.00 O ATOM 0 H TYR A 33 6.800 -7.083 -15.924 1.00 0.00 H new ATOM 0 HA TYR A 33 4.385 -6.567 -14.336 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.718 -5.319 -16.420 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.149 -4.696 -15.623 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.929 -6.581 -18.562 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.323 -4.796 -16.705 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.188 -6.794 -20.660 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.582 -5.004 -18.801 1.00 0.00 H new ATOM 0 HH TYR A 33 8.568 -5.670 -20.910 1.00 0.00 H new ATOM 514 N GLN A 34 4.690 -8.867 -16.563 1.00 0.00 N ATOM 515 CA GLN A 34 4.028 -9.993 -17.213 1.00 0.00 C ATOM 516 C GLN A 34 5.008 -11.136 -17.451 1.00 0.00 C ATOM 517 O GLN A 34 6.220 -10.925 -17.513 1.00 0.00 O ATOM 518 CB GLN A 34 3.409 -9.550 -18.540 1.00 0.00 C ATOM 519 CG GLN A 34 2.491 -10.592 -19.160 1.00 0.00 C ATOM 520 CD GLN A 34 1.613 -10.018 -20.254 1.00 0.00 C ATOM 521 OE1 GLN A 34 1.223 -8.851 -20.205 1.00 0.00 O ATOM 522 NE2 GLN A 34 1.296 -10.838 -21.249 1.00 0.00 N ATOM 0 H GLN A 34 5.708 -8.882 -16.625 1.00 0.00 H new ATOM 0 HA GLN A 34 3.237 -10.349 -16.553 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.846 -8.631 -18.380 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.208 -9.316 -19.244 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.093 -11.403 -19.570 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.861 -11.024 -18.383 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.642 -11.798 -21.249 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.707 -10.508 -22.014 1.00 0.00 H new ATOM 531 N ILE A 35 4.477 -12.347 -17.585 1.00 0.00 N ATOM 532 CA ILE A 35 5.305 -13.523 -17.817 1.00 0.00 C ATOM 533 C ILE A 35 5.919 -13.496 -19.213 1.00 0.00 C ATOM 534 O ILE A 35 5.211 -13.573 -20.216 1.00 0.00 O ATOM 535 CB ILE A 35 4.496 -14.823 -17.650 1.00 0.00 C ATOM 536 CG1 ILE A 35 3.788 -14.838 -16.294 1.00 0.00 C ATOM 537 CG2 ILE A 35 5.406 -16.035 -17.792 1.00 0.00 C ATOM 538 CD1 ILE A 35 4.732 -14.717 -15.118 1.00 0.00 C ATOM 0 H ILE A 35 3.476 -12.539 -17.537 1.00 0.00 H new ATOM 0 HA ILE A 35 6.100 -13.501 -17.072 1.00 0.00 H new ATOM 0 HB ILE A 35 3.740 -14.867 -18.434 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.070 -14.019 -16.259 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.220 -15.764 -16.200 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.820 -16.946 -17.672 1.00 0.00 H new ATOM 0 HG22 ILE A 35 5.869 -16.029 -18.779 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.182 -15.999 -17.027 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.161 -14.735 -14.190 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.434 -15.551 -15.128 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.282 -13.778 -15.188 1.00 0.00 H new TER 550 ILE A 35