USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 257 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 22 LYS NZ :NH3+ -122:sc= 0.837 (180deg=0) USER MOD Set 1.2: A 24 SER OG : rot -70:sc= -0.593 USER MOD Set 1.3: A 25 LYS NZ :NH3+ 161:sc= -0.204 (180deg=-0.341) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.0425 F(o=-0.6,f=-0.042) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.0252 (180deg=-0.448) USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 0.626 (180deg=-1.04!) USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= -0.0108 (180deg=-0.618) USER MOD Single : A 31 ASN : amide:sc= -2.33! C(o=-2.3!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.120 7.160 1.778 1.00 0.00 N ATOM 11 CA CYS A 2 -7.929 6.044 2.254 1.00 0.00 C ATOM 12 C CYS A 2 -7.161 5.218 3.283 1.00 0.00 C ATOM 13 O CYS A 2 -7.696 4.873 4.337 1.00 0.00 O ATOM 14 CB CYS A 2 -8.357 5.159 1.080 1.00 0.00 C ATOM 15 SG CYS A 2 -6.991 4.649 -0.012 1.00 0.00 S ATOM 0 HA CYS A 2 -8.820 6.449 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.846 4.267 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.099 5.695 0.488 1.00 0.00 H new ATOM 20 N LEU A 3 -5.906 4.906 2.973 1.00 0.00 N ATOM 21 CA LEU A 3 -5.069 4.124 3.874 1.00 0.00 C ATOM 22 C LEU A 3 -3.607 4.487 3.715 1.00 0.00 C ATOM 23 O LEU A 3 -3.110 4.658 2.602 1.00 0.00 O ATOM 24 CB LEU A 3 -5.277 2.629 3.635 1.00 0.00 C ATOM 25 CG LEU A 3 -6.519 2.043 4.310 1.00 0.00 C ATOM 26 CD1 LEU A 3 -7.617 1.788 3.288 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.171 0.760 5.052 1.00 0.00 C ATOM 0 H LEU A 3 -5.447 5.183 2.105 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.365 4.359 4.896 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.345 2.452 2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.398 2.092 3.991 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.888 2.769 5.034 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.491 1.371 3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.889 2.726 2.804 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.259 1.083 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.067 0.359 5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.774 0.029 4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.422 0.973 5.815 1.00 0.00 H new ATOM 39 N GLU A 4 -2.930 4.625 4.846 1.00 0.00 N ATOM 40 CA GLU A 4 -1.532 4.993 4.844 1.00 0.00 C ATOM 41 C GLU A 4 -0.629 3.789 4.585 1.00 0.00 C ATOM 42 O GLU A 4 -1.099 2.660 4.437 1.00 0.00 O ATOM 43 CB GLU A 4 -1.153 5.659 6.168 1.00 0.00 C ATOM 44 CG GLU A 4 -0.255 6.874 6.002 1.00 0.00 C ATOM 45 CD GLU A 4 -0.313 7.810 7.192 1.00 0.00 C ATOM 46 OE1 GLU A 4 -0.234 7.319 8.338 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.438 9.035 6.980 1.00 0.00 O ATOM 0 H GLU A 4 -3.331 4.487 5.774 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.383 5.702 4.030 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.063 5.958 6.688 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.649 4.929 6.801 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.773 6.544 5.855 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.547 7.417 5.103 1.00 0.00 H new ATOM 54 N PHE A 5 0.675 4.049 4.534 1.00 0.00 N ATOM 55 CA PHE A 5 1.672 3.008 4.294 1.00 0.00 C ATOM 56 C PHE A 5 1.431 1.785 5.181 1.00 0.00 C ATOM 57 O PHE A 5 0.711 1.857 6.176 1.00 0.00 O ATOM 58 CB PHE A 5 3.077 3.576 4.539 1.00 0.00 C ATOM 59 CG PHE A 5 4.152 2.533 4.680 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.404 1.942 5.908 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.911 2.147 3.587 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.392 0.986 6.043 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.901 1.190 3.716 1.00 0.00 C ATOM 64 CZ PHE A 5 6.141 0.610 4.945 1.00 0.00 C ATOM 0 H PHE A 5 1.069 4.982 4.657 1.00 0.00 H new ATOM 0 HA PHE A 5 1.585 2.683 3.257 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.337 4.239 3.714 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.057 4.185 5.443 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.821 2.232 6.770 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.727 2.599 2.623 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.579 0.533 7.006 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.485 0.897 2.856 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.914 -0.137 5.048 1.00 0.00 H new ATOM 74 N TRP A 6 2.052 0.668 4.806 1.00 0.00 N ATOM 75 CA TRP A 6 1.931 -0.582 5.553 1.00 0.00 C ATOM 76 C TRP A 6 0.542 -1.195 5.408 1.00 0.00 C ATOM 77 O TRP A 6 0.401 -2.300 4.887 1.00 0.00 O ATOM 78 CB TRP A 6 2.252 -0.360 7.033 1.00 0.00 C ATOM 79 CG TRP A 6 2.309 -1.630 7.825 1.00 0.00 C ATOM 80 CD1 TRP A 6 2.865 -2.815 7.435 1.00 0.00 C ATOM 81 CD2 TRP A 6 1.791 -1.844 9.142 1.00 0.00 C ATOM 82 NE1 TRP A 6 2.724 -3.752 8.429 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.068 -3.180 9.488 1.00 0.00 C ATOM 84 CE3 TRP A 6 1.120 -1.036 10.065 1.00 0.00 C ATOM 85 CZ2 TRP A 6 1.697 -3.725 10.714 1.00 0.00 C ATOM 86 CZ3 TRP A 6 0.752 -1.577 11.282 1.00 0.00 C ATOM 87 CH2 TRP A 6 1.041 -2.911 11.598 1.00 0.00 C ATOM 0 H TRP A 6 2.649 0.604 3.982 1.00 0.00 H new ATOM 0 HA TRP A 6 2.653 -1.281 5.132 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.209 0.155 7.117 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.498 0.297 7.467 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.345 -2.990 6.484 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.054 -4.716 8.386 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.893 -0.006 9.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.919 -4.753 10.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.233 -0.961 12.002 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.740 -3.305 12.558 1.00 0.00 H new ATOM 98 N TRP A 7 -0.482 -0.479 5.875 1.00 0.00 N ATOM 99 CA TRP A 7 -1.863 -0.963 5.806 1.00 0.00 C ATOM 100 C TRP A 7 -2.119 -1.745 4.517 1.00 0.00 C ATOM 101 O TRP A 7 -2.191 -1.172 3.430 1.00 0.00 O ATOM 102 CB TRP A 7 -2.841 0.209 5.925 1.00 0.00 C ATOM 103 CG TRP A 7 -2.846 0.838 7.287 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.138 0.430 8.382 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.594 1.987 7.701 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.400 1.256 9.450 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.290 2.219 9.056 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.490 2.843 7.057 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.852 3.271 9.775 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.046 3.886 7.771 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.724 4.094 9.119 1.00 0.00 C ATOM 0 H TRP A 7 -0.381 0.440 6.306 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.022 -1.644 6.642 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.584 0.965 5.183 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.846 -0.140 5.689 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.470 -0.418 8.405 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.997 1.166 10.383 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.744 2.692 6.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.607 3.431 10.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.741 4.553 7.282 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.173 4.920 9.650 1.00 0.00 H new ATOM 122 N LYS A 8 -2.238 -3.063 4.657 1.00 0.00 N ATOM 123 CA LYS A 8 -2.466 -3.948 3.514 1.00 0.00 C ATOM 124 C LYS A 8 -3.675 -3.507 2.697 1.00 0.00 C ATOM 125 O LYS A 8 -4.440 -2.638 3.115 1.00 0.00 O ATOM 126 CB LYS A 8 -2.658 -5.396 3.981 1.00 0.00 C ATOM 127 CG LYS A 8 -1.735 -5.809 5.118 1.00 0.00 C ATOM 128 CD LYS A 8 -2.513 -6.118 6.387 1.00 0.00 C ATOM 129 CE LYS A 8 -1.873 -7.252 7.172 1.00 0.00 C ATOM 130 NZ LYS A 8 -2.264 -7.223 8.608 1.00 0.00 N ATOM 0 H LYS A 8 -2.180 -3.545 5.554 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.583 -3.890 2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.692 -5.530 4.300 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.496 -6.064 3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.160 -6.686 4.820 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.019 -5.011 5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.563 -5.225 7.011 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.538 -6.385 6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.166 -8.207 6.735 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.788 -7.184 7.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.807 -8.012 9.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.962 -6.323 9.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.297 -7.314 8.688 1.00 0.00 H new ATOM 144 N CYS A 9 -3.839 -4.118 1.526 1.00 0.00 N ATOM 145 CA CYS A 9 -4.952 -3.797 0.642 1.00 0.00 C ATOM 146 C CYS A 9 -5.337 -5.007 -0.207 1.00 0.00 C ATOM 147 O CYS A 9 -4.858 -6.118 0.024 1.00 0.00 O ATOM 148 CB CYS A 9 -4.592 -2.599 -0.251 1.00 0.00 C ATOM 149 SG CYS A 9 -3.872 -3.027 -1.875 1.00 0.00 S ATOM 0 H CYS A 9 -3.213 -4.839 1.169 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.813 -3.528 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.491 -2.006 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.886 -1.965 0.286 1.00 0.00 H new ATOM 154 N ASN A 10 -6.199 -4.782 -1.194 1.00 0.00 N ATOM 155 CA ASN A 10 -6.641 -5.850 -2.081 1.00 0.00 C ATOM 156 C ASN A 10 -6.257 -5.541 -3.529 1.00 0.00 C ATOM 157 O ASN A 10 -6.522 -4.447 -4.025 1.00 0.00 O ATOM 158 CB ASN A 10 -8.155 -6.039 -1.971 1.00 0.00 C ATOM 159 CG ASN A 10 -8.533 -7.102 -0.959 1.00 0.00 C ATOM 160 OD1 ASN A 10 -7.976 -8.298 -1.119 1.00 0.00 O flip ATOM 161 ND2 ASN A 10 -9.316 -6.853 -0.042 1.00 0.00 N flip ATOM 0 H ASN A 10 -6.605 -3.869 -1.399 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.146 -6.773 -1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.617 -5.093 -1.689 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.556 -6.312 -2.947 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.721 -5.921 0.044 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.560 -7.579 0.632 1.00 0.00 H new ATOM 168 N PRO A 11 -5.623 -6.500 -4.229 1.00 0.00 N ATOM 169 CA PRO A 11 -5.207 -6.315 -5.623 1.00 0.00 C ATOM 170 C PRO A 11 -6.281 -5.648 -6.478 1.00 0.00 C ATOM 171 O PRO A 11 -5.974 -4.965 -7.454 1.00 0.00 O ATOM 172 CB PRO A 11 -4.956 -7.744 -6.097 1.00 0.00 C ATOM 173 CG PRO A 11 -4.526 -8.475 -4.873 1.00 0.00 C ATOM 174 CD PRO A 11 -5.261 -7.838 -3.720 1.00 0.00 C ATOM 0 HA PRO A 11 -4.342 -5.657 -5.707 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.857 -8.184 -6.526 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.187 -7.776 -6.869 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.766 -9.536 -4.949 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.447 -8.401 -4.735 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.144 -8.413 -3.442 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.632 -7.772 -2.832 1.00 0.00 H new ATOM 182 N ASN A 12 -7.541 -5.851 -6.105 1.00 0.00 N ATOM 183 CA ASN A 12 -8.657 -5.267 -6.842 1.00 0.00 C ATOM 184 C ASN A 12 -9.187 -4.020 -6.139 1.00 0.00 C ATOM 185 O ASN A 12 -9.409 -2.988 -6.771 1.00 0.00 O ATOM 186 CB ASN A 12 -9.781 -6.293 -7.000 1.00 0.00 C ATOM 187 CG ASN A 12 -9.646 -7.107 -8.271 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.108 -8.214 -8.259 1.00 0.00 O ATOM 189 ND2 ASN A 12 -10.135 -6.561 -9.379 1.00 0.00 N ATOM 0 H ASN A 12 -7.814 -6.414 -5.299 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.294 -4.977 -7.828 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.781 -6.964 -6.141 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.742 -5.778 -7.002 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -10.072 -7.062 -10.265 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.573 -5.641 -9.344 1.00 0.00 H new ATOM 196 N ASP A 13 -9.392 -4.125 -4.829 1.00 0.00 N ATOM 197 CA ASP A 13 -9.901 -3.006 -4.044 1.00 0.00 C ATOM 198 C ASP A 13 -8.891 -1.862 -3.998 1.00 0.00 C ATOM 199 O ASP A 13 -9.234 -0.709 -4.261 1.00 0.00 O ATOM 200 CB ASP A 13 -10.231 -3.464 -2.622 1.00 0.00 C ATOM 201 CG ASP A 13 -11.461 -2.775 -2.063 1.00 0.00 C ATOM 202 OD1 ASP A 13 -12.505 -2.779 -2.748 1.00 0.00 O ATOM 203 OD2 ASP A 13 -11.380 -2.232 -0.942 1.00 0.00 O ATOM 0 H ASP A 13 -9.214 -4.972 -4.290 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.809 -2.644 -4.525 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.389 -4.543 -2.618 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.379 -3.264 -1.972 1.00 0.00 H new ATOM 208 N ASP A 14 -7.647 -2.189 -3.663 1.00 0.00 N ATOM 209 CA ASP A 14 -6.587 -1.190 -3.582 1.00 0.00 C ATOM 210 C ASP A 14 -6.863 -0.196 -2.458 1.00 0.00 C ATOM 211 O ASP A 14 -7.937 0.402 -2.395 1.00 0.00 O ATOM 212 CB ASP A 14 -6.448 -0.447 -4.913 1.00 0.00 C ATOM 213 CG ASP A 14 -5.110 0.251 -5.048 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.143 -0.183 -4.387 1.00 0.00 O ATOM 215 OD2 ASP A 14 -5.028 1.233 -5.816 1.00 0.00 O ATOM 0 H ASP A 14 -7.348 -3.139 -3.443 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.652 -1.708 -3.366 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.571 -1.153 -5.734 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.248 0.288 -5.001 1.00 0.00 H new ATOM 220 N LYS A 15 -5.887 -0.024 -1.572 1.00 0.00 N ATOM 221 CA LYS A 15 -6.027 0.897 -0.449 1.00 0.00 C ATOM 222 C LYS A 15 -4.916 1.948 -0.447 1.00 0.00 C ATOM 223 O LYS A 15 -4.844 2.782 0.456 1.00 0.00 O ATOM 224 CB LYS A 15 -6.023 0.128 0.873 1.00 0.00 C ATOM 225 CG LYS A 15 -7.244 -0.760 1.068 1.00 0.00 C ATOM 226 CD LYS A 15 -8.538 0.009 0.844 1.00 0.00 C ATOM 227 CE LYS A 15 -9.637 -0.469 1.779 1.00 0.00 C ATOM 228 NZ LYS A 15 -9.716 -1.955 1.832 1.00 0.00 N ATOM 0 H LYS A 15 -4.991 -0.510 -1.610 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.980 1.413 -0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.125 -0.488 0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.967 0.839 1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.196 -1.602 0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.236 -1.174 2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.362 1.073 1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.860 -0.112 -0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.456 -0.079 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.595 -0.066 1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.677 -2.242 2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.491 -2.348 0.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.035 -2.314 2.531 1.00 0.00 H new ATOM 242 N CYS A 16 -4.058 1.915 -1.463 1.00 0.00 N ATOM 243 CA CYS A 16 -2.967 2.876 -1.570 1.00 0.00 C ATOM 244 C CYS A 16 -3.425 4.108 -2.346 1.00 0.00 C ATOM 245 O CYS A 16 -3.356 4.138 -3.575 1.00 0.00 O ATOM 246 CB CYS A 16 -1.757 2.241 -2.259 1.00 0.00 C ATOM 247 SG CYS A 16 -1.278 0.610 -1.594 1.00 0.00 S ATOM 0 H CYS A 16 -4.098 1.234 -2.222 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.674 3.179 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.973 2.137 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.908 2.919 -2.172 1.00 0.00 H new ATOM 252 N CYS A 17 -3.905 5.114 -1.623 1.00 0.00 N ATOM 253 CA CYS A 17 -4.391 6.341 -2.247 1.00 0.00 C ATOM 254 C CYS A 17 -3.289 7.392 -2.356 1.00 0.00 C ATOM 255 O CYS A 17 -3.331 8.254 -3.234 1.00 0.00 O ATOM 256 CB CYS A 17 -5.565 6.911 -1.449 1.00 0.00 C ATOM 257 SG CYS A 17 -7.102 5.939 -1.577 1.00 0.00 S ATOM 0 H CYS A 17 -3.968 5.105 -0.605 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.721 6.088 -3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.278 6.978 -0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.762 7.927 -1.791 1.00 0.00 H new ATOM 262 N ARG A 18 -2.311 7.324 -1.461 1.00 0.00 N ATOM 263 CA ARG A 18 -1.212 8.281 -1.465 1.00 0.00 C ATOM 264 C ARG A 18 -0.405 8.181 -2.758 1.00 0.00 C ATOM 265 O ARG A 18 -0.195 7.088 -3.285 1.00 0.00 O ATOM 266 CB ARG A 18 -0.303 8.050 -0.256 1.00 0.00 C ATOM 267 CG ARG A 18 -0.367 9.165 0.775 1.00 0.00 C ATOM 268 CD ARG A 18 0.721 10.203 0.548 1.00 0.00 C ATOM 269 NE ARG A 18 0.166 11.536 0.320 1.00 0.00 N ATOM 270 CZ ARG A 18 0.888 12.582 -0.076 1.00 0.00 C ATOM 271 NH1 ARG A 18 2.192 12.454 -0.288 1.00 0.00 N ATOM 272 NH2 ARG A 18 0.305 13.758 -0.260 1.00 0.00 N ATOM 0 H ARG A 18 -2.256 6.619 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.635 9.284 -1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.579 7.109 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.726 7.943 -0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.344 9.646 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.265 8.743 1.775 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.384 10.229 1.413 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.328 9.911 -0.309 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.833 11.673 0.473 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.645 11.551 -0.148 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.741 13.259 -0.591 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.697 13.861 -0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.858 14.560 -0.563 1.00 0.00 H new ATOM 286 N PRO A 19 0.064 9.326 -3.288 1.00 0.00 N ATOM 287 CA PRO A 19 0.854 9.361 -4.525 1.00 0.00 C ATOM 288 C PRO A 19 2.099 8.510 -4.450 1.00 0.00 C ATOM 289 O PRO A 19 2.714 8.205 -5.471 1.00 0.00 O ATOM 290 CB PRO A 19 1.227 10.840 -4.681 1.00 0.00 C ATOM 291 CG PRO A 19 0.218 11.579 -3.873 1.00 0.00 C ATOM 292 CD PRO A 19 -0.136 10.675 -2.727 1.00 0.00 C ATOM 0 HA PRO A 19 0.290 8.959 -5.367 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.238 11.032 -4.322 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.197 11.147 -5.727 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.623 12.525 -3.513 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.663 11.816 -4.470 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.505 10.851 -1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.164 10.826 -2.398 1.00 0.00 H new ATOM 300 N LYS A 20 2.485 8.142 -3.245 1.00 0.00 N ATOM 301 CA LYS A 20 3.673 7.345 -3.067 1.00 0.00 C ATOM 302 C LYS A 20 3.344 5.927 -2.597 1.00 0.00 C ATOM 303 O LYS A 20 4.170 5.021 -2.717 1.00 0.00 O ATOM 304 CB LYS A 20 4.606 8.080 -2.113 1.00 0.00 C ATOM 305 CG LYS A 20 4.988 7.324 -0.843 1.00 0.00 C ATOM 306 CD LYS A 20 5.107 8.264 0.343 1.00 0.00 C ATOM 307 CE LYS A 20 3.784 8.956 0.633 1.00 0.00 C ATOM 308 NZ LYS A 20 3.734 9.508 2.015 1.00 0.00 N ATOM 0 H LYS A 20 1.995 8.382 -2.383 1.00 0.00 H new ATOM 0 HA LYS A 20 4.178 7.217 -4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.519 8.333 -2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.134 9.020 -1.826 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.238 6.561 -0.632 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.935 6.806 -0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.428 7.705 1.222 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.875 9.011 0.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.631 9.762 -0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.967 8.248 0.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.847 9.217 2.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.541 9.147 2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.779 10.546 1.976 1.00 0.00 H new ATOM 322 N LEU A 21 2.138 5.734 -2.066 1.00 0.00 N ATOM 323 CA LEU A 21 1.725 4.419 -1.590 1.00 0.00 C ATOM 324 C LEU A 21 1.440 3.483 -2.760 1.00 0.00 C ATOM 325 O LEU A 21 0.990 3.916 -3.820 1.00 0.00 O ATOM 326 CB LEU A 21 0.486 4.535 -0.700 1.00 0.00 C ATOM 327 CG LEU A 21 0.742 5.095 0.701 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.526 5.038 1.538 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.865 4.331 1.383 1.00 0.00 C ATOM 0 H LEU A 21 1.436 6.466 -1.956 1.00 0.00 H new ATOM 0 HA LEU A 21 2.543 4.002 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.243 5.171 -1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.034 3.548 -0.603 1.00 0.00 H new ATOM 0 HG LEU A 21 1.044 6.138 0.605 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.325 5.440 2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.306 5.629 1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.858 4.003 1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.033 4.743 2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.591 3.279 1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.777 4.422 0.794 1.00 0.00 H new ATOM 341 N LYS A 22 1.708 2.197 -2.557 1.00 0.00 N ATOM 342 CA LYS A 22 1.482 1.194 -3.593 1.00 0.00 C ATOM 343 C LYS A 22 1.457 -0.207 -2.991 1.00 0.00 C ATOM 344 O LYS A 22 2.299 -0.552 -2.162 1.00 0.00 O ATOM 345 CB LYS A 22 2.570 1.283 -4.664 1.00 0.00 C ATOM 346 CG LYS A 22 3.970 1.025 -4.133 1.00 0.00 C ATOM 347 CD LYS A 22 4.998 1.018 -5.252 1.00 0.00 C ATOM 348 CE LYS A 22 5.054 -0.332 -5.949 1.00 0.00 C ATOM 349 NZ LYS A 22 6.156 -1.184 -5.423 1.00 0.00 N ATOM 0 H LYS A 22 2.082 1.824 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 22 0.514 1.391 -4.053 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.351 0.563 -5.453 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.540 2.273 -5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.230 1.792 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.992 0.068 -3.612 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.753 1.793 -5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.980 1.260 -4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.103 -0.848 -5.818 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.191 -0.182 -7.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.795 -1.444 -6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.687 -0.658 -4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.757 -2.046 -5.000 1.00 0.00 H new ATOM 363 N CYS A 23 0.484 -1.010 -3.409 1.00 0.00 N ATOM 364 CA CYS A 23 0.352 -2.371 -2.904 1.00 0.00 C ATOM 365 C CYS A 23 1.307 -3.315 -3.628 1.00 0.00 C ATOM 366 O CYS A 23 0.918 -4.010 -4.567 1.00 0.00 O ATOM 367 CB CYS A 23 -1.092 -2.856 -3.060 1.00 0.00 C ATOM 368 SG CYS A 23 -1.900 -3.299 -1.488 1.00 0.00 S ATOM 0 H CYS A 23 -0.223 -0.742 -4.094 1.00 0.00 H new ATOM 0 HA CYS A 23 0.612 -2.369 -1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.675 -2.076 -3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.104 -3.724 -3.720 1.00 0.00 H new ATOM 373 N SER A 24 2.560 -3.334 -3.184 1.00 0.00 N ATOM 374 CA SER A 24 3.572 -4.193 -3.789 1.00 0.00 C ATOM 375 C SER A 24 3.159 -5.659 -3.701 1.00 0.00 C ATOM 376 O SER A 24 2.171 -5.997 -3.050 1.00 0.00 O ATOM 377 CB SER A 24 4.923 -3.981 -3.106 1.00 0.00 C ATOM 378 OG SER A 24 5.930 -3.666 -4.051 1.00 0.00 O ATOM 0 H SER A 24 2.899 -2.765 -2.408 1.00 0.00 H new ATOM 0 HA SER A 24 3.664 -3.926 -4.842 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.842 -3.176 -2.375 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.202 -4.882 -2.559 1.00 0.00 H new ATOM 0 HG SER A 24 6.130 -4.458 -4.592 1.00 0.00 H new ATOM 384 N LYS A 25 3.915 -6.525 -4.369 1.00 0.00 N ATOM 385 CA LYS A 25 3.616 -7.954 -4.373 1.00 0.00 C ATOM 386 C LYS A 25 4.444 -8.713 -3.333 1.00 0.00 C ATOM 387 O LYS A 25 4.124 -9.850 -2.991 1.00 0.00 O ATOM 388 CB LYS A 25 3.839 -8.538 -5.778 1.00 0.00 C ATOM 389 CG LYS A 25 5.207 -9.176 -5.995 1.00 0.00 C ATOM 390 CD LYS A 25 6.328 -8.154 -5.889 1.00 0.00 C ATOM 391 CE LYS A 25 6.480 -7.360 -7.177 1.00 0.00 C ATOM 392 NZ LYS A 25 5.835 -6.021 -7.086 1.00 0.00 N ATOM 0 H LYS A 25 4.737 -6.264 -4.913 1.00 0.00 H new ATOM 0 HA LYS A 25 2.568 -8.075 -4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.070 -9.286 -5.972 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.703 -7.744 -6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.362 -9.964 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.237 -9.648 -6.977 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.125 -7.473 -5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.265 -8.662 -5.660 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.539 -7.238 -7.405 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.039 -7.920 -8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.220 -5.399 -7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.808 -6.121 -7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.026 -5.606 -6.151 1.00 0.00 H new ATOM 406 N LEU A 26 5.511 -8.088 -2.836 1.00 0.00 N ATOM 407 CA LEU A 26 6.372 -8.732 -1.842 1.00 0.00 C ATOM 408 C LEU A 26 5.544 -9.302 -0.691 1.00 0.00 C ATOM 409 O LEU A 26 5.782 -10.425 -0.245 1.00 0.00 O ATOM 410 CB LEU A 26 7.436 -7.762 -1.300 1.00 0.00 C ATOM 411 CG LEU A 26 7.118 -6.270 -1.432 1.00 0.00 C ATOM 412 CD1 LEU A 26 7.710 -5.496 -0.264 1.00 0.00 C ATOM 413 CD2 LEU A 26 7.646 -5.726 -2.752 1.00 0.00 C ATOM 0 H LEU A 26 5.799 -7.146 -3.101 1.00 0.00 H new ATOM 0 HA LEU A 26 6.887 -9.551 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.599 -7.986 -0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.375 -7.960 -1.817 1.00 0.00 H new ATOM 0 HG LEU A 26 6.035 -6.146 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.475 -4.437 -0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.288 -5.867 0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.792 -5.628 -0.251 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.411 -4.664 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.727 -5.862 -2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.179 -6.261 -3.579 1.00 0.00 H new ATOM 425 N PHE A 27 4.565 -8.533 -0.222 1.00 0.00 N ATOM 426 CA PHE A 27 3.704 -8.985 0.866 1.00 0.00 C ATOM 427 C PHE A 27 2.296 -8.392 0.766 1.00 0.00 C ATOM 428 O PHE A 27 1.488 -8.547 1.681 1.00 0.00 O ATOM 429 CB PHE A 27 4.329 -8.669 2.234 1.00 0.00 C ATOM 430 CG PHE A 27 4.563 -7.207 2.514 1.00 0.00 C ATOM 431 CD1 PHE A 27 5.217 -6.393 1.600 1.00 0.00 C ATOM 432 CD2 PHE A 27 4.140 -6.652 3.711 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.440 -5.058 1.877 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.360 -5.318 3.991 1.00 0.00 C ATOM 435 CZ PHE A 27 5.012 -4.519 3.074 1.00 0.00 C ATOM 0 H PHE A 27 4.349 -7.601 -0.575 1.00 0.00 H new ATOM 0 HA PHE A 27 3.612 -10.067 0.771 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.681 -9.072 3.013 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.282 -9.193 2.309 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.555 -6.808 0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.631 -7.271 4.435 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.950 -4.435 1.157 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.022 -4.900 4.928 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.187 -3.476 3.292 1.00 0.00 H new ATOM 445 N LYS A 28 1.995 -7.738 -0.357 1.00 0.00 N ATOM 446 CA LYS A 28 0.675 -7.149 -0.575 1.00 0.00 C ATOM 447 C LYS A 28 0.364 -6.068 0.456 1.00 0.00 C ATOM 448 O LYS A 28 -0.551 -6.216 1.266 1.00 0.00 O ATOM 449 CB LYS A 28 -0.398 -8.237 -0.523 1.00 0.00 C ATOM 450 CG LYS A 28 -0.200 -9.334 -1.555 1.00 0.00 C ATOM 451 CD LYS A 28 -1.523 -9.782 -2.156 1.00 0.00 C ATOM 452 CE LYS A 28 -1.314 -10.564 -3.442 1.00 0.00 C ATOM 453 NZ LYS A 28 -0.879 -9.685 -4.562 1.00 0.00 N ATOM 0 H LYS A 28 2.648 -7.603 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 28 0.678 -6.683 -1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.405 -8.682 0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.376 -7.779 -0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.457 -8.975 -2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.296 -10.186 -1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.060 -10.400 -1.436 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.147 -8.911 -2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.566 -11.340 -3.278 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.241 -11.068 -3.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.146 -10.119 -5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.340 -8.757 -4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.153 -9.564 -4.527 1.00 0.00 H new ATOM 467 N LEU A 29 1.120 -4.976 0.417 1.00 0.00 N ATOM 468 CA LEU A 29 0.911 -3.875 1.349 1.00 0.00 C ATOM 469 C LEU A 29 1.284 -2.538 0.713 1.00 0.00 C ATOM 470 O LEU A 29 2.083 -2.488 -0.222 1.00 0.00 O ATOM 471 CB LEU A 29 1.729 -4.098 2.623 1.00 0.00 C ATOM 472 CG LEU A 29 1.046 -4.961 3.688 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.180 -6.438 3.351 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.626 -4.674 5.065 1.00 0.00 C ATOM 0 H LEU A 29 1.880 -4.830 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.148 -3.846 1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.676 -4.564 2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.965 -3.128 3.060 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.014 -4.707 3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.688 -7.033 4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.713 -6.635 2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.235 -6.706 3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.127 -5.297 5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.693 -4.895 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.474 -3.623 5.312 1.00 0.00 H new ATOM 486 N CYS A 30 0.700 -1.457 1.224 1.00 0.00 N ATOM 487 CA CYS A 30 0.975 -0.122 0.701 1.00 0.00 C ATOM 488 C CYS A 30 2.366 0.347 1.118 1.00 0.00 C ATOM 489 O CYS A 30 2.546 0.896 2.205 1.00 0.00 O ATOM 490 CB CYS A 30 -0.077 0.878 1.194 1.00 0.00 C ATOM 491 SG CYS A 30 -1.708 0.725 0.388 1.00 0.00 S ATOM 0 H CYS A 30 0.035 -1.479 1.997 1.00 0.00 H new ATOM 0 HA CYS A 30 0.933 -0.174 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.204 0.751 2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.299 1.889 1.035 1.00 0.00 H new ATOM 496 N ASN A 31 3.347 0.126 0.249 1.00 0.00 N ATOM 497 CA ASN A 31 4.721 0.526 0.530 1.00 0.00 C ATOM 498 C ASN A 31 4.964 1.975 0.120 1.00 0.00 C ATOM 499 O ASN A 31 4.189 2.553 -0.640 1.00 0.00 O ATOM 500 CB ASN A 31 5.703 -0.393 -0.199 1.00 0.00 C ATOM 501 CG ASN A 31 5.636 -1.822 0.301 1.00 0.00 C ATOM 502 OD1 ASN A 31 6.471 -2.254 1.097 1.00 0.00 O ATOM 503 ND2 ASN A 31 4.641 -2.565 -0.165 1.00 0.00 N ATOM 0 H ASN A 31 3.216 -0.328 -0.655 1.00 0.00 H new ATOM 0 HA ASN A 31 4.882 0.440 1.605 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.489 -0.374 -1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.716 -0.013 -0.070 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.545 -3.535 0.135 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.972 -2.166 -0.823 1.00 0.00 H new ATOM 510 N PHE A 32 6.047 2.553 0.628 1.00 0.00 N ATOM 511 CA PHE A 32 6.396 3.934 0.315 1.00 0.00 C ATOM 512 C PHE A 32 7.199 4.011 -0.980 1.00 0.00 C ATOM 513 O PHE A 32 7.300 3.030 -1.718 1.00 0.00 O ATOM 514 CB PHE A 32 7.196 4.551 1.468 1.00 0.00 C ATOM 515 CG PHE A 32 6.437 5.595 2.242 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.071 5.476 2.445 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.096 6.695 2.771 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.376 6.434 3.159 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.406 7.655 3.485 1.00 0.00 C ATOM 520 CZ PHE A 32 5.045 7.525 3.680 1.00 0.00 C ATOM 0 H PHE A 32 6.699 2.086 1.259 1.00 0.00 H new ATOM 0 HA PHE A 32 5.473 4.498 0.180 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.503 3.758 2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.106 4.998 1.068 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.544 4.625 2.041 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.160 6.802 2.623 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.312 6.330 3.309 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.931 8.507 3.891 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.505 8.275 4.239 1.00 0.00 H new