USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 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 8 LYS NZ :NH3+ -115:sc= -0.034 (180deg=0) USER MOD Set 1.2: A 10 ASN : amide:sc=-0.00523 K(o=-0.039,f=-1.5!) USER MOD Single : A 12 ASN :FLIP amide:sc= 0 F(o=-0.5,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -133:sc= -0.032 (180deg=-0.725) USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 1.33 (180deg=1.09) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.252 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.527 F(o=-3!,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.136 7.262 1.758 1.00 0.00 N ATOM 11 CA CYS A 2 -7.963 6.288 2.476 1.00 0.00 C ATOM 12 C CYS A 2 -7.114 5.416 3.400 1.00 0.00 C ATOM 13 O CYS A 2 -7.428 5.268 4.582 1.00 0.00 O ATOM 14 CB CYS A 2 -8.784 5.401 1.517 1.00 0.00 C ATOM 15 SG CYS A 2 -8.582 5.748 -0.267 1.00 0.00 S ATOM 0 HA CYS A 2 -8.665 6.862 3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.515 4.360 1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.839 5.506 1.770 1.00 0.00 H new ATOM 20 N LEU A 3 -6.037 4.846 2.868 1.00 0.00 N ATOM 21 CA LEU A 3 -5.155 4.000 3.667 1.00 0.00 C ATOM 22 C LEU A 3 -3.708 4.413 3.507 1.00 0.00 C ATOM 23 O LEU A 3 -3.228 4.641 2.396 1.00 0.00 O ATOM 24 CB LEU A 3 -5.334 2.526 3.299 1.00 0.00 C ATOM 25 CG LEU A 3 -6.716 1.944 3.616 1.00 0.00 C ATOM 26 CD1 LEU A 3 -7.276 1.204 2.412 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.643 1.021 4.823 1.00 0.00 C ATOM 0 H LEU A 3 -5.755 4.953 1.894 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.430 4.130 4.714 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.142 2.407 2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.580 1.941 3.826 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.388 2.769 3.853 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.257 0.799 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.368 1.893 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.605 0.389 2.141 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.634 0.617 5.033 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.954 0.202 4.614 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.289 1.581 5.688 1.00 0.00 H new ATOM 39 N GLU A 4 -3.023 4.525 4.636 1.00 0.00 N ATOM 40 CA GLU A 4 -1.635 4.934 4.637 1.00 0.00 C ATOM 41 C GLU A 4 -0.696 3.746 4.432 1.00 0.00 C ATOM 42 O GLU A 4 -1.137 2.620 4.201 1.00 0.00 O ATOM 43 CB GLU A 4 -1.292 5.655 5.940 1.00 0.00 C ATOM 44 CG GLU A 4 -0.437 6.896 5.741 1.00 0.00 C ATOM 45 CD GLU A 4 -0.673 7.945 6.811 1.00 0.00 C ATOM 46 OE1 GLU A 4 -1.734 7.895 7.467 1.00 0.00 O ATOM 47 OE2 GLU A 4 0.205 8.814 6.993 1.00 0.00 O ATOM 0 H GLU A 4 -3.410 4.337 5.561 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.495 5.619 3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.217 5.938 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.768 4.965 6.601 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.615 6.612 5.742 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.650 7.326 4.762 1.00 0.00 H new ATOM 54 N PHE A 5 0.603 4.016 4.521 1.00 0.00 N ATOM 55 CA PHE A 5 1.624 2.987 4.348 1.00 0.00 C ATOM 56 C PHE A 5 1.417 1.831 5.325 1.00 0.00 C ATOM 57 O PHE A 5 0.730 1.971 6.336 1.00 0.00 O ATOM 58 CB PHE A 5 3.018 3.602 4.545 1.00 0.00 C ATOM 59 CG PHE A 5 4.109 2.593 4.781 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.397 2.156 6.066 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.845 2.083 3.724 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.398 1.231 6.289 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.848 1.157 3.942 1.00 0.00 C ATOM 64 CZ PHE A 5 6.125 0.730 5.227 1.00 0.00 C ATOM 0 H PHE A 5 0.976 4.946 4.713 1.00 0.00 H new ATOM 0 HA PHE A 5 1.541 2.589 3.337 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.270 4.193 3.665 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.984 4.288 5.391 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.832 2.543 6.901 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.633 2.413 2.718 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.612 0.899 7.294 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.415 0.768 3.109 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.908 0.006 5.400 1.00 0.00 H new ATOM 74 N TRP A 6 2.032 0.691 5.012 1.00 0.00 N ATOM 75 CA TRP A 6 1.942 -0.503 5.852 1.00 0.00 C ATOM 76 C TRP A 6 0.585 -1.190 5.723 1.00 0.00 C ATOM 77 O TRP A 6 0.515 -2.380 5.419 1.00 0.00 O ATOM 78 CB TRP A 6 2.214 -0.154 7.317 1.00 0.00 C ATOM 79 CG TRP A 6 2.458 -1.355 8.179 1.00 0.00 C ATOM 80 CD1 TRP A 6 3.180 -2.466 7.850 1.00 0.00 C ATOM 81 CD2 TRP A 6 1.980 -1.567 9.512 1.00 0.00 C ATOM 82 NE1 TRP A 6 3.180 -3.355 8.897 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.450 -2.826 9.929 1.00 0.00 C ATOM 84 CE3 TRP A 6 1.201 -0.813 10.394 1.00 0.00 C ATOM 85 CZ2 TRP A 6 2.166 -3.348 11.188 1.00 0.00 C ATOM 86 CZ3 TRP A 6 0.919 -1.331 11.644 1.00 0.00 C ATOM 87 CH2 TRP A 6 1.401 -2.588 12.031 1.00 0.00 C ATOM 0 H TRP A 6 2.603 0.569 4.175 1.00 0.00 H new ATOM 0 HA TRP A 6 2.704 -1.200 5.502 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.081 0.505 7.371 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.365 0.403 7.714 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.678 -2.623 6.905 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.647 -4.262 8.905 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.826 0.157 10.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.536 -4.317 11.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.317 -0.757 12.333 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.164 -2.965 13.015 1.00 0.00 H new ATOM 98 N TRP A 7 -0.493 -0.446 5.964 1.00 0.00 N ATOM 99 CA TRP A 7 -1.842 -1.004 5.881 1.00 0.00 C ATOM 100 C TRP A 7 -2.009 -1.875 4.636 1.00 0.00 C ATOM 101 O TRP A 7 -1.787 -1.422 3.513 1.00 0.00 O ATOM 102 CB TRP A 7 -2.882 0.119 5.885 1.00 0.00 C ATOM 103 CG TRP A 7 -2.994 0.818 7.209 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.342 0.498 8.366 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.808 1.956 7.510 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.701 1.368 9.367 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.600 2.273 8.866 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.691 2.739 6.764 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -4.244 3.339 9.489 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.329 3.797 7.383 1.00 0.00 C ATOM 111 CH2 TRP A 7 -5.102 4.090 8.733 1.00 0.00 C ATOM 0 H TRP A 7 -0.459 0.541 6.218 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.997 -1.636 6.756 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.623 0.848 5.118 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.854 -0.294 5.616 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.646 -0.320 8.478 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.355 1.344 10.326 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.872 2.522 5.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.072 3.565 10.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.015 4.409 6.815 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.614 4.925 9.187 1.00 0.00 H new ATOM 122 N LYS A 8 -2.391 -3.132 4.852 1.00 0.00 N ATOM 123 CA LYS A 8 -2.581 -4.088 3.762 1.00 0.00 C ATOM 124 C LYS A 8 -3.339 -3.466 2.592 1.00 0.00 C ATOM 125 O LYS A 8 -4.011 -2.446 2.744 1.00 0.00 O ATOM 126 CB LYS A 8 -3.327 -5.326 4.265 1.00 0.00 C ATOM 127 CG LYS A 8 -4.468 -5.007 5.217 1.00 0.00 C ATOM 128 CD LYS A 8 -5.748 -5.725 4.820 1.00 0.00 C ATOM 129 CE LYS A 8 -6.221 -5.298 3.439 1.00 0.00 C ATOM 130 NZ LYS A 8 -6.754 -6.447 2.656 1.00 0.00 N ATOM 0 H LYS A 8 -2.576 -3.515 5.779 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.593 -4.380 3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.722 -5.874 3.409 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.620 -5.986 4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.188 -5.295 6.230 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.643 -3.931 5.228 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.581 -6.802 4.832 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.527 -5.515 5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.995 -4.537 3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.393 -4.842 2.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.146 -6.616 1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.769 -7.298 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.720 -6.231 2.336 1.00 0.00 H new ATOM 144 N CYS A 9 -3.220 -4.090 1.424 1.00 0.00 N ATOM 145 CA CYS A 9 -3.887 -3.604 0.223 1.00 0.00 C ATOM 146 C CYS A 9 -4.259 -4.763 -0.699 1.00 0.00 C ATOM 147 O CYS A 9 -3.650 -5.831 -0.645 1.00 0.00 O ATOM 148 CB CYS A 9 -2.984 -2.611 -0.517 1.00 0.00 C ATOM 149 SG CYS A 9 -3.625 -2.067 -2.135 1.00 0.00 S ATOM 0 H CYS A 9 -2.666 -4.935 1.285 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.804 -3.096 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.835 -1.735 0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.005 -3.068 -0.663 1.00 0.00 H new ATOM 154 N ASN A 10 -5.260 -4.542 -1.544 1.00 0.00 N ATOM 155 CA ASN A 10 -5.713 -5.566 -2.479 1.00 0.00 C ATOM 156 C ASN A 10 -5.513 -5.109 -3.922 1.00 0.00 C ATOM 157 O ASN A 10 -5.604 -3.919 -4.223 1.00 0.00 O ATOM 158 CB ASN A 10 -7.187 -5.895 -2.234 1.00 0.00 C ATOM 159 CG ASN A 10 -7.368 -7.054 -1.273 1.00 0.00 C ATOM 160 OD1 ASN A 10 -6.942 -8.175 -1.547 1.00 0.00 O ATOM 161 ND2 ASN A 10 -8.005 -6.787 -0.139 1.00 0.00 N ATOM 0 H ASN A 10 -5.774 -3.663 -1.601 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.117 -6.464 -2.315 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.692 -5.015 -1.836 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.666 -6.135 -3.183 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.158 -7.527 0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.341 -5.842 0.047 1.00 0.00 H new ATOM 168 N PRO A 11 -5.239 -6.053 -4.840 1.00 0.00 N ATOM 169 CA PRO A 11 -5.027 -5.739 -6.257 1.00 0.00 C ATOM 170 C PRO A 11 -6.297 -5.241 -6.938 1.00 0.00 C ATOM 171 O PRO A 11 -6.238 -4.484 -7.907 1.00 0.00 O ATOM 172 CB PRO A 11 -4.587 -7.077 -6.859 1.00 0.00 C ATOM 173 CG PRO A 11 -5.140 -8.109 -5.940 1.00 0.00 C ATOM 174 CD PRO A 11 -5.114 -7.496 -4.568 1.00 0.00 C ATOM 0 HA PRO A 11 -4.300 -4.938 -6.390 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.973 -7.201 -7.871 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.501 -7.144 -6.921 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.155 -8.383 -6.226 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.543 -9.020 -5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.933 -7.861 -3.949 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.188 -7.728 -4.041 1.00 0.00 H new ATOM 182 N ASN A 12 -7.446 -5.671 -6.425 1.00 0.00 N ATOM 183 CA ASN A 12 -8.730 -5.268 -6.985 1.00 0.00 C ATOM 184 C ASN A 12 -9.428 -4.261 -6.078 1.00 0.00 C ATOM 185 O ASN A 12 -9.814 -3.177 -6.518 1.00 0.00 O ATOM 186 CB ASN A 12 -9.626 -6.490 -7.193 1.00 0.00 C ATOM 187 CG ASN A 12 -9.406 -7.146 -8.543 1.00 0.00 C ATOM 188 OD1 ASN A 12 -8.147 -7.402 -8.879 1.00 0.00 O flip ATOM 189 ND2 ASN A 12 -10.357 -7.418 -9.276 1.00 0.00 N flip ATOM 0 H ASN A 12 -7.513 -6.298 -5.623 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.544 -4.794 -7.949 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.434 -7.217 -6.404 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.670 -6.191 -7.103 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.309 -7.204 -8.978 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.193 -7.858 -10.182 1.00 0.00 H new ATOM 196 N ASP A 13 -9.589 -4.625 -4.810 1.00 0.00 N ATOM 197 CA ASP A 13 -10.242 -3.754 -3.841 1.00 0.00 C ATOM 198 C ASP A 13 -9.466 -2.452 -3.665 1.00 0.00 C ATOM 199 O ASP A 13 -10.042 -1.413 -3.340 1.00 0.00 O ATOM 200 CB ASP A 13 -10.376 -4.466 -2.494 1.00 0.00 C ATOM 201 CG ASP A 13 -11.703 -5.186 -2.350 1.00 0.00 C ATOM 202 OD1 ASP A 13 -12.726 -4.645 -2.818 1.00 0.00 O ATOM 203 OD2 ASP A 13 -11.718 -6.292 -1.769 1.00 0.00 O ATOM 0 H ASP A 13 -9.276 -5.518 -4.430 1.00 0.00 H new ATOM 0 HA ASP A 13 -11.236 -3.514 -4.220 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.563 -5.183 -2.383 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.271 -3.738 -1.689 1.00 0.00 H new ATOM 208 N ASP A 14 -8.155 -2.513 -3.881 1.00 0.00 N ATOM 209 CA ASP A 14 -7.302 -1.337 -3.746 1.00 0.00 C ATOM 210 C ASP A 14 -7.326 -0.813 -2.315 1.00 0.00 C ATOM 211 O ASP A 14 -8.287 -1.035 -1.578 1.00 0.00 O ATOM 212 CB ASP A 14 -7.752 -0.239 -4.713 1.00 0.00 C ATOM 213 CG ASP A 14 -6.602 0.643 -5.159 1.00 0.00 C ATOM 214 OD1 ASP A 14 -5.494 0.110 -5.376 1.00 0.00 O ATOM 215 OD2 ASP A 14 -6.811 1.867 -5.294 1.00 0.00 O ATOM 0 H ASP A 14 -7.661 -3.364 -4.150 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.281 -1.628 -3.991 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.216 -0.696 -5.587 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.513 0.376 -4.232 1.00 0.00 H new ATOM 220 N LYS A 15 -6.263 -0.115 -1.926 1.00 0.00 N ATOM 221 CA LYS A 15 -6.166 0.440 -0.580 1.00 0.00 C ATOM 222 C LYS A 15 -5.148 1.576 -0.525 1.00 0.00 C ATOM 223 O LYS A 15 -5.381 2.598 0.119 1.00 0.00 O ATOM 224 CB LYS A 15 -5.778 -0.653 0.418 1.00 0.00 C ATOM 225 CG LYS A 15 -6.896 -1.644 0.700 1.00 0.00 C ATOM 226 CD LYS A 15 -6.740 -2.283 2.071 1.00 0.00 C ATOM 227 CE LYS A 15 -8.084 -2.454 2.761 1.00 0.00 C ATOM 228 NZ LYS A 15 -7.990 -2.221 4.229 1.00 0.00 N ATOM 0 H LYS A 15 -5.459 0.079 -2.522 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.143 0.841 -0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.913 -1.194 0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.472 -0.186 1.355 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.858 -1.135 0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.898 -2.419 -0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.256 -3.254 1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.088 -1.666 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.805 -1.760 2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.461 -3.460 2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.482 -2.986 4.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.990 -2.204 4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.433 -1.310 4.465 1.00 0.00 H new ATOM 242 N CYS A 16 -4.018 1.392 -1.198 1.00 0.00 N ATOM 243 CA CYS A 16 -2.971 2.406 -1.220 1.00 0.00 C ATOM 244 C CYS A 16 -3.482 3.703 -1.839 1.00 0.00 C ATOM 245 O CYS A 16 -3.588 3.820 -3.060 1.00 0.00 O ATOM 246 CB CYS A 16 -1.756 1.897 -1.999 1.00 0.00 C ATOM 247 SG CYS A 16 -1.068 0.329 -1.371 1.00 0.00 S ATOM 0 H CYS A 16 -3.804 0.552 -1.735 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.674 2.609 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.038 1.765 -3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.977 2.659 -1.973 1.00 0.00 H new ATOM 252 N CYS A 17 -3.798 4.675 -0.988 1.00 0.00 N ATOM 253 CA CYS A 17 -4.299 5.964 -1.452 1.00 0.00 C ATOM 254 C CYS A 17 -3.295 7.076 -1.157 1.00 0.00 C ATOM 255 O CYS A 17 -3.548 7.951 -0.328 1.00 0.00 O ATOM 256 CB CYS A 17 -5.641 6.286 -0.787 1.00 0.00 C ATOM 257 SG CYS A 17 -6.808 4.888 -0.744 1.00 0.00 S ATOM 0 H CYS A 17 -3.716 4.594 0.025 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.442 5.901 -2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.457 6.622 0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.106 7.117 -1.317 1.00 0.00 H new ATOM 262 N ARG A 18 -2.157 7.035 -1.840 1.00 0.00 N ATOM 263 CA ARG A 18 -1.118 8.040 -1.648 1.00 0.00 C ATOM 264 C ARG A 18 -0.207 8.123 -2.872 1.00 0.00 C ATOM 265 O ARG A 18 0.069 7.114 -3.520 1.00 0.00 O ATOM 266 CB ARG A 18 -0.294 7.720 -0.400 1.00 0.00 C ATOM 267 CG ARG A 18 -0.688 8.540 0.817 1.00 0.00 C ATOM 268 CD ARG A 18 -0.130 9.952 0.743 1.00 0.00 C ATOM 269 NE ARG A 18 -0.216 10.643 2.027 1.00 0.00 N ATOM 270 CZ ARG A 18 -0.137 11.965 2.164 1.00 0.00 C ATOM 271 NH1 ARG A 18 0.029 12.741 1.100 1.00 0.00 N ATOM 272 NH2 ARG A 18 -0.226 12.513 3.368 1.00 0.00 N ATOM 0 H ARG A 18 -1.930 6.319 -2.530 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.602 9.007 -1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.403 6.661 -0.165 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.760 7.892 -0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.775 8.581 0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.323 8.051 1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.911 9.914 0.421 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.677 10.519 -0.011 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.344 10.080 2.868 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.097 12.325 0.171 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.089 13.753 1.211 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.355 11.922 4.189 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.165 13.526 3.473 1.00 0.00 H new ATOM 286 N PRO A 19 0.273 9.334 -3.204 1.00 0.00 N ATOM 287 CA PRO A 19 1.157 9.548 -4.356 1.00 0.00 C ATOM 288 C PRO A 19 2.377 8.659 -4.336 1.00 0.00 C ATOM 289 O PRO A 19 2.996 8.419 -5.372 1.00 0.00 O ATOM 290 CB PRO A 19 1.565 11.018 -4.232 1.00 0.00 C ATOM 291 CG PRO A 19 0.476 11.650 -3.437 1.00 0.00 C ATOM 292 CD PRO A 19 -0.007 10.592 -2.486 1.00 0.00 C ATOM 0 HA PRO A 19 0.654 9.308 -5.292 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.529 11.120 -3.733 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.662 11.486 -5.212 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.843 12.523 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.332 11.992 -4.084 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.521 10.637 -1.533 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.069 10.702 -2.268 1.00 0.00 H new ATOM 300 N LYS A 20 2.739 8.187 -3.160 1.00 0.00 N ATOM 301 CA LYS A 20 3.906 7.347 -3.036 1.00 0.00 C ATOM 302 C LYS A 20 3.543 5.903 -2.679 1.00 0.00 C ATOM 303 O LYS A 20 4.381 5.007 -2.776 1.00 0.00 O ATOM 304 CB LYS A 20 4.851 7.979 -2.023 1.00 0.00 C ATOM 305 CG LYS A 20 5.202 7.109 -0.819 1.00 0.00 C ATOM 306 CD LYS A 20 4.045 7.016 0.165 1.00 0.00 C ATOM 307 CE LYS A 20 3.583 8.392 0.621 1.00 0.00 C ATOM 308 NZ LYS A 20 2.914 8.344 1.951 1.00 0.00 N ATOM 0 H LYS A 20 2.245 8.370 -2.286 1.00 0.00 H new ATOM 0 HA LYS A 20 4.410 7.283 -4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.775 8.251 -2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.402 8.904 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.472 6.109 -1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.076 7.521 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.213 6.488 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.350 6.429 1.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.440 9.064 0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.895 8.806 -0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.630 9.304 2.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.072 7.737 1.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.573 7.957 2.657 1.00 0.00 H new ATOM 322 N LEU A 21 2.295 5.679 -2.272 1.00 0.00 N ATOM 323 CA LEU A 21 1.847 4.337 -1.912 1.00 0.00 C ATOM 324 C LEU A 21 1.336 3.588 -3.138 1.00 0.00 C ATOM 325 O LEU A 21 0.723 4.177 -4.028 1.00 0.00 O ATOM 326 CB LEU A 21 0.749 4.402 -0.849 1.00 0.00 C ATOM 327 CG LEU A 21 1.194 4.933 0.514 1.00 0.00 C ATOM 328 CD1 LEU A 21 0.051 4.858 1.515 1.00 0.00 C ATOM 329 CD2 LEU A 21 2.401 4.156 1.018 1.00 0.00 C ATOM 0 H LEU A 21 1.582 6.403 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 21 2.702 3.798 -1.504 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.058 5.033 -1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.336 3.402 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 21 1.481 5.978 0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.386 5.240 2.479 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.786 5.458 1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.268 3.822 1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.705 4.546 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.140 3.102 1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.223 4.262 0.310 1.00 0.00 H new ATOM 341 N LYS A 22 1.593 2.285 -3.175 1.00 0.00 N ATOM 342 CA LYS A 22 1.160 1.452 -4.291 1.00 0.00 C ATOM 343 C LYS A 22 0.950 0.010 -3.842 1.00 0.00 C ATOM 344 O LYS A 22 1.763 -0.545 -3.103 1.00 0.00 O ATOM 345 CB LYS A 22 2.189 1.502 -5.423 1.00 0.00 C ATOM 346 CG LYS A 22 1.777 0.711 -6.654 1.00 0.00 C ATOM 347 CD LYS A 22 2.979 0.080 -7.337 1.00 0.00 C ATOM 348 CE LYS A 22 3.958 1.135 -7.828 1.00 0.00 C ATOM 349 NZ LYS A 22 5.347 0.607 -7.914 1.00 0.00 N ATOM 0 H LYS A 22 2.099 1.783 -2.445 1.00 0.00 H new ATOM 0 HA LYS A 22 0.210 1.842 -4.657 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.354 2.541 -5.707 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.140 1.117 -5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.069 -0.067 -6.368 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.262 1.368 -7.355 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.484 -0.591 -6.641 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.644 -0.527 -8.178 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.644 1.493 -8.809 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.936 1.992 -7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.983 1.357 -8.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.656 0.289 -6.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.373 -0.194 -8.576 1.00 0.00 H new ATOM 363 N CYS A 23 -0.145 -0.592 -4.295 1.00 0.00 N ATOM 364 CA CYS A 23 -0.461 -1.971 -3.940 1.00 0.00 C ATOM 365 C CYS A 23 0.634 -2.920 -4.418 1.00 0.00 C ATOM 366 O CYS A 23 0.544 -3.490 -5.504 1.00 0.00 O ATOM 367 CB CYS A 23 -1.806 -2.379 -4.543 1.00 0.00 C ATOM 368 SG CYS A 23 -2.834 -3.404 -3.442 1.00 0.00 S ATOM 0 H CYS A 23 -0.828 -0.147 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.524 -2.036 -2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.361 -1.479 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.626 -2.926 -5.468 1.00 0.00 H new ATOM 373 N SER A 24 1.668 -3.083 -3.598 1.00 0.00 N ATOM 374 CA SER A 24 2.780 -3.962 -3.939 1.00 0.00 C ATOM 375 C SER A 24 2.500 -5.392 -3.492 1.00 0.00 C ATOM 376 O SER A 24 1.903 -5.620 -2.438 1.00 0.00 O ATOM 377 CB SER A 24 4.072 -3.458 -3.295 1.00 0.00 C ATOM 378 OG SER A 24 5.100 -4.430 -3.386 1.00 0.00 O ATOM 0 H SER A 24 1.758 -2.619 -2.694 1.00 0.00 H new ATOM 0 HA SER A 24 2.896 -3.956 -5.023 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.392 -2.539 -3.785 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.889 -3.214 -2.248 1.00 0.00 H new ATOM 0 HG SER A 24 5.916 -4.083 -2.969 1.00 0.00 H new ATOM 384 N LYS A 25 2.939 -6.354 -4.298 1.00 0.00 N ATOM 385 CA LYS A 25 2.738 -7.764 -3.989 1.00 0.00 C ATOM 386 C LYS A 25 3.881 -8.317 -3.137 1.00 0.00 C ATOM 387 O LYS A 25 3.978 -9.526 -2.928 1.00 0.00 O ATOM 388 CB LYS A 25 2.613 -8.577 -5.279 1.00 0.00 C ATOM 389 CG LYS A 25 3.849 -8.511 -6.160 1.00 0.00 C ATOM 390 CD LYS A 25 3.781 -9.526 -7.290 1.00 0.00 C ATOM 391 CE LYS A 25 5.168 -9.989 -7.707 1.00 0.00 C ATOM 392 NZ LYS A 25 5.240 -10.287 -9.164 1.00 0.00 N ATOM 0 H LYS A 25 3.437 -6.181 -5.171 1.00 0.00 H new ATOM 0 HA LYS A 25 1.814 -7.850 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.413 -9.618 -5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.754 -8.216 -5.845 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.948 -7.508 -6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.738 -8.695 -5.557 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.189 -10.385 -6.974 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.271 -9.085 -8.146 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.898 -9.219 -7.458 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.439 -10.880 -7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.202 -10.599 -9.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.562 -11.040 -9.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.007 -9.430 -9.706 1.00 0.00 H new ATOM 406 N LEU A 26 4.744 -7.430 -2.643 1.00 0.00 N ATOM 407 CA LEU A 26 5.869 -7.844 -1.813 1.00 0.00 C ATOM 408 C LEU A 26 5.382 -8.624 -0.595 1.00 0.00 C ATOM 409 O LEU A 26 5.872 -9.717 -0.309 1.00 0.00 O ATOM 410 CB LEU A 26 6.680 -6.622 -1.371 1.00 0.00 C ATOM 411 CG LEU A 26 7.779 -6.905 -0.344 1.00 0.00 C ATOM 412 CD1 LEU A 26 8.888 -7.740 -0.966 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.336 -5.604 0.211 1.00 0.00 C ATOM 0 H LEU A 26 4.684 -6.424 -2.804 1.00 0.00 H new ATOM 0 HA LEU A 26 6.511 -8.497 -2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.136 -6.171 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.996 -5.884 -0.953 1.00 0.00 H new ATOM 0 HG LEU A 26 7.344 -7.472 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.661 -7.931 -0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.478 -8.688 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.321 -7.200 -1.808 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.116 -5.824 0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.755 -5.012 -0.602 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.536 -5.043 0.694 1.00 0.00 H new ATOM 425 N PHE A 27 4.409 -8.059 0.112 1.00 0.00 N ATOM 426 CA PHE A 27 3.848 -8.707 1.291 1.00 0.00 C ATOM 427 C PHE A 27 2.383 -8.321 1.493 1.00 0.00 C ATOM 428 O PHE A 27 1.835 -8.485 2.582 1.00 0.00 O ATOM 429 CB PHE A 27 4.670 -8.371 2.546 1.00 0.00 C ATOM 430 CG PHE A 27 4.832 -6.900 2.831 1.00 0.00 C ATOM 431 CD1 PHE A 27 5.300 -6.026 1.860 1.00 0.00 C ATOM 432 CD2 PHE A 27 4.530 -6.395 4.086 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.458 -4.680 2.136 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.686 -5.050 4.366 1.00 0.00 C ATOM 435 CZ PHE A 27 5.150 -4.192 3.390 1.00 0.00 C ATOM 0 H PHE A 27 3.993 -7.155 -0.111 1.00 0.00 H new ATOM 0 HA PHE A 27 3.894 -9.784 1.127 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.197 -8.842 3.408 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.660 -8.816 2.443 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.544 -6.401 0.877 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.168 -7.061 4.855 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.822 -4.011 1.371 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.445 -4.671 5.348 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.272 -3.141 3.607 1.00 0.00 H new ATOM 445 N LYS A 28 1.748 -7.826 0.426 1.00 0.00 N ATOM 446 CA LYS A 28 0.341 -7.429 0.473 1.00 0.00 C ATOM 447 C LYS A 28 0.137 -6.196 1.349 1.00 0.00 C ATOM 448 O LYS A 28 -0.809 -6.130 2.133 1.00 0.00 O ATOM 449 CB LYS A 28 -0.525 -8.582 0.988 1.00 0.00 C ATOM 450 CG LYS A 28 -0.411 -9.848 0.154 1.00 0.00 C ATOM 451 CD LYS A 28 -1.742 -10.575 0.061 1.00 0.00 C ATOM 452 CE LYS A 28 -2.458 -10.264 -1.243 1.00 0.00 C ATOM 453 NZ LYS A 28 -3.045 -8.895 -1.242 1.00 0.00 N ATOM 0 H LYS A 28 2.190 -7.691 -0.483 1.00 0.00 H new ATOM 0 HA LYS A 28 0.037 -7.178 -0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.241 -8.807 2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.567 -8.262 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.063 -9.595 -0.847 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.336 -10.509 0.594 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.577 -11.650 0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.374 -10.288 0.901 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.758 -10.358 -2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.247 -10.997 -1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.524 -8.722 -2.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.732 -8.813 -0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.289 -8.193 -1.111 1.00 0.00 H new ATOM 467 N LEU A 29 1.027 -5.218 1.210 1.00 0.00 N ATOM 468 CA LEU A 29 0.936 -3.989 1.993 1.00 0.00 C ATOM 469 C LEU A 29 1.324 -2.776 1.154 1.00 0.00 C ATOM 470 O LEU A 29 1.894 -2.912 0.071 1.00 0.00 O ATOM 471 CB LEU A 29 1.834 -4.079 3.229 1.00 0.00 C ATOM 472 CG LEU A 29 1.233 -4.831 4.421 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.171 -6.323 4.136 1.00 0.00 C ATOM 474 CD2 LEU A 29 2.041 -4.564 5.682 1.00 0.00 C ATOM 0 H LEU A 29 1.817 -5.252 0.565 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.099 -3.869 2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.767 -4.567 2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.087 -3.068 3.548 1.00 0.00 H new ATOM 0 HG LEU A 29 0.217 -4.468 4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.741 -6.840 4.994 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.550 -6.500 3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.177 -6.700 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.600 -5.106 6.518 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.068 -4.899 5.534 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.035 -3.496 5.898 1.00 0.00 H new ATOM 486 N CYS A 30 1.011 -1.586 1.662 1.00 0.00 N ATOM 487 CA CYS A 30 1.327 -0.347 0.961 1.00 0.00 C ATOM 488 C CYS A 30 2.731 0.134 1.312 1.00 0.00 C ATOM 489 O CYS A 30 3.010 0.478 2.461 1.00 0.00 O ATOM 490 CB CYS A 30 0.302 0.737 1.308 1.00 0.00 C ATOM 491 SG CYS A 30 -1.363 0.428 0.635 1.00 0.00 S ATOM 0 H CYS A 30 0.539 -1.455 2.557 1.00 0.00 H new ATOM 0 HA CYS A 30 1.287 -0.545 -0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.234 0.824 2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.662 1.695 0.934 1.00 0.00 H new ATOM 496 N ASN A 31 3.611 0.154 0.317 1.00 0.00 N ATOM 497 CA ASN A 31 4.987 0.592 0.523 1.00 0.00 C ATOM 498 C ASN A 31 5.155 2.062 0.147 1.00 0.00 C ATOM 499 O ASN A 31 4.373 2.607 -0.632 1.00 0.00 O ATOM 500 CB ASN A 31 5.949 -0.271 -0.298 1.00 0.00 C ATOM 501 CG ASN A 31 5.785 -0.067 -1.792 1.00 0.00 C ATOM 502 OD1 ASN A 31 4.813 -0.753 -2.380 1.00 0.00 O flip ATOM 503 ND2 ASN A 31 6.525 0.697 -2.410 1.00 0.00 N flip ATOM 0 H ASN A 31 3.396 -0.128 -0.640 1.00 0.00 H new ATOM 0 HA ASN A 31 5.222 0.479 1.581 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.975 -0.036 -0.013 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.784 -1.321 -0.058 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.260 1.205 -1.917 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.404 0.823 -3.415 1.00 0.00 H new ATOM 510 N PHE A 32 6.181 2.696 0.705 1.00 0.00 N ATOM 511 CA PHE A 32 6.453 4.101 0.427 1.00 0.00 C ATOM 512 C PHE A 32 7.202 4.258 -0.894 1.00 0.00 C ATOM 513 O PHE A 32 7.334 3.305 -1.660 1.00 0.00 O ATOM 514 CB PHE A 32 7.264 4.720 1.569 1.00 0.00 C ATOM 515 CG PHE A 32 6.546 5.829 2.282 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.564 5.547 3.218 1.00 0.00 C ATOM 517 CD2 PHE A 32 6.854 7.155 2.018 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.902 6.567 3.877 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.196 8.177 2.673 1.00 0.00 C ATOM 520 CZ PHE A 32 5.219 7.883 3.605 1.00 0.00 C ATOM 0 H PHE A 32 6.837 2.259 1.352 1.00 0.00 H new ATOM 0 HA PHE A 32 5.500 4.623 0.346 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.517 3.941 2.288 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.203 5.103 1.171 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.313 4.519 3.435 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.617 7.391 1.292 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.138 6.334 4.604 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.445 9.206 2.457 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.704 8.681 4.120 1.00 0.00 H new