USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 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+ -106:sc= -0.714 (180deg=-2.32!) USER MOD Set 1.2: A 24 SER OG : rot -110:sc= 0.233 USER MOD Set 1.3: A 31 ASN : amide:sc= -3.51 K(o=-4,f=-5.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.738 K(o=-0.74,f=-2) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00531) USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= 0.233 (180deg=-0.351) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -1.38 (180deg=-2.34) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.193 6.816 2.400 1.00 0.00 N ATOM 11 CA CYS A 2 -7.847 5.533 2.632 1.00 0.00 C ATOM 12 C CYS A 2 -6.943 4.605 3.437 1.00 0.00 C ATOM 13 O CYS A 2 -7.357 4.051 4.456 1.00 0.00 O ATOM 14 CB CYS A 2 -8.229 4.876 1.301 1.00 0.00 C ATOM 15 SG CYS A 2 -7.017 5.123 -0.041 1.00 0.00 S ATOM 0 HA CYS A 2 -8.756 5.714 3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.360 3.806 1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.193 5.270 0.980 1.00 0.00 H new ATOM 20 N LEU A 3 -5.702 4.453 2.984 1.00 0.00 N ATOM 21 CA LEU A 3 -4.734 3.605 3.675 1.00 0.00 C ATOM 22 C LEU A 3 -3.332 4.148 3.528 1.00 0.00 C ATOM 23 O LEU A 3 -2.985 4.755 2.514 1.00 0.00 O ATOM 24 CB LEU A 3 -4.801 2.167 3.160 1.00 0.00 C ATOM 25 CG LEU A 3 -6.041 1.384 3.593 1.00 0.00 C ATOM 26 CD1 LEU A 3 -6.335 0.265 2.607 1.00 0.00 C ATOM 27 CD2 LEU A 3 -5.856 0.827 4.996 1.00 0.00 C ATOM 0 H LEU A 3 -5.343 4.905 2.143 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.993 3.606 4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.763 2.185 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.914 1.633 3.502 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.893 2.064 3.604 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.221 -0.282 2.931 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.511 0.688 1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.484 -0.415 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.748 0.273 5.288 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.993 0.161 5.012 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.694 1.648 5.695 1.00 0.00 H new ATOM 39 N GLU A 4 -2.530 3.936 4.561 1.00 0.00 N ATOM 40 CA GLU A 4 -1.167 4.412 4.562 1.00 0.00 C ATOM 41 C GLU A 4 -0.177 3.257 4.444 1.00 0.00 C ATOM 42 O GLU A 4 -0.566 2.115 4.195 1.00 0.00 O ATOM 43 CB GLU A 4 -0.885 5.224 5.828 1.00 0.00 C ATOM 44 CG GLU A 4 -0.161 6.534 5.562 1.00 0.00 C ATOM 45 CD GLU A 4 -0.332 7.534 6.689 1.00 0.00 C ATOM 46 OE1 GLU A 4 -1.461 7.651 7.212 1.00 0.00 O ATOM 47 OE2 GLU A 4 0.662 8.198 7.049 1.00 0.00 O ATOM 0 H GLU A 4 -2.806 3.437 5.407 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.038 5.057 3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.828 5.436 6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.287 4.620 6.511 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.901 6.335 5.416 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.534 6.969 4.635 1.00 0.00 H new ATOM 54 N PHE A 5 1.103 3.562 4.628 1.00 0.00 N ATOM 55 CA PHE A 5 2.155 2.554 4.545 1.00 0.00 C ATOM 56 C PHE A 5 1.838 1.348 5.425 1.00 0.00 C ATOM 57 O PHE A 5 1.261 1.485 6.504 1.00 0.00 O ATOM 58 CB PHE A 5 3.501 3.160 4.955 1.00 0.00 C ATOM 59 CG PHE A 5 4.627 2.166 4.997 1.00 0.00 C ATOM 60 CD1 PHE A 5 5.169 1.663 3.825 1.00 0.00 C ATOM 61 CD2 PHE A 5 5.143 1.734 6.208 1.00 0.00 C ATOM 62 CE1 PHE A 5 6.204 0.749 3.861 1.00 0.00 C ATOM 63 CE2 PHE A 5 6.178 0.820 6.250 1.00 0.00 C ATOM 64 CZ PHE A 5 6.710 0.327 5.075 1.00 0.00 C ATOM 0 H PHE A 5 1.438 4.502 4.836 1.00 0.00 H new ATOM 0 HA PHE A 5 2.212 2.214 3.511 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.758 3.956 4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.398 3.619 5.938 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.778 1.989 2.873 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.731 2.116 7.130 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.617 0.364 2.940 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.571 0.491 7.201 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.520 -0.387 5.105 1.00 0.00 H new ATOM 74 N TRP A 6 2.230 0.167 4.955 1.00 0.00 N ATOM 75 CA TRP A 6 2.005 -1.076 5.689 1.00 0.00 C ATOM 76 C TRP A 6 0.542 -1.510 5.629 1.00 0.00 C ATOM 77 O TRP A 6 0.237 -2.603 5.155 1.00 0.00 O ATOM 78 CB TRP A 6 2.446 -0.927 7.148 1.00 0.00 C ATOM 79 CG TRP A 6 2.609 -2.237 7.856 1.00 0.00 C ATOM 80 CD1 TRP A 6 1.648 -2.923 8.543 1.00 0.00 C ATOM 81 CD2 TRP A 6 3.805 -3.020 7.948 1.00 0.00 C ATOM 82 NE1 TRP A 6 2.174 -4.084 9.055 1.00 0.00 N ATOM 83 CE2 TRP A 6 3.496 -4.166 8.704 1.00 0.00 C ATOM 84 CE3 TRP A 6 5.106 -2.864 7.464 1.00 0.00 C ATOM 85 CZ2 TRP A 6 4.442 -5.149 8.986 1.00 0.00 C ATOM 86 CZ3 TRP A 6 6.044 -3.839 7.745 1.00 0.00 C ATOM 87 CH2 TRP A 6 5.707 -4.970 8.500 1.00 0.00 C ATOM 0 H TRP A 6 2.708 0.044 4.063 1.00 0.00 H new ATOM 0 HA TRP A 6 2.606 -1.849 5.210 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.391 -0.384 7.181 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.713 -0.323 7.682 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.625 -2.600 8.666 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.663 -4.773 9.607 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.374 -1.996 6.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.185 -6.022 9.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.053 -3.727 7.377 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.462 -5.715 8.702 1.00 0.00 H new ATOM 98 N TRP A 7 -0.358 -0.657 6.118 1.00 0.00 N ATOM 99 CA TRP A 7 -1.791 -0.965 6.126 1.00 0.00 C ATOM 100 C TRP A 7 -2.213 -1.704 4.858 1.00 0.00 C ATOM 101 O TRP A 7 -2.418 -1.097 3.806 1.00 0.00 O ATOM 102 CB TRP A 7 -2.610 0.318 6.290 1.00 0.00 C ATOM 103 CG TRP A 7 -2.317 1.052 7.566 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.444 0.677 8.548 1.00 0.00 C ATOM 105 CD2 TRP A 7 -2.897 2.290 7.997 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.445 1.606 9.561 1.00 0.00 N ATOM 107 CE2 TRP A 7 -2.328 2.605 9.245 1.00 0.00 C ATOM 108 CE3 TRP A 7 -3.840 3.162 7.448 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -2.672 3.757 9.950 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -4.179 4.302 8.146 1.00 0.00 C ATOM 111 CH2 TRP A 7 -3.596 4.593 9.386 1.00 0.00 C ATOM 0 H TRP A 7 -0.122 0.253 6.514 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.985 -1.622 6.974 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.411 0.978 5.446 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.671 0.070 6.257 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.841 -0.219 8.531 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.881 1.559 10.409 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.296 2.947 6.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.225 3.981 10.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.907 4.982 7.729 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -3.882 5.495 9.907 1.00 0.00 H new ATOM 122 N LYS A 8 -2.328 -3.027 4.971 1.00 0.00 N ATOM 123 CA LYS A 8 -2.711 -3.877 3.846 1.00 0.00 C ATOM 124 C LYS A 8 -3.883 -3.287 3.065 1.00 0.00 C ATOM 125 O LYS A 8 -4.740 -2.604 3.627 1.00 0.00 O ATOM 126 CB LYS A 8 -3.066 -5.281 4.346 1.00 0.00 C ATOM 127 CG LYS A 8 -3.591 -6.208 3.260 1.00 0.00 C ATOM 128 CD LYS A 8 -3.106 -7.634 3.461 1.00 0.00 C ATOM 129 CE LYS A 8 -4.160 -8.490 4.142 1.00 0.00 C ATOM 130 NZ LYS A 8 -3.709 -9.899 4.310 1.00 0.00 N ATOM 0 H LYS A 8 -2.160 -3.536 5.839 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.858 -3.937 3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.181 -5.730 4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.816 -5.197 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.681 -6.190 3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.267 -5.847 2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.848 -8.071 2.496 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.196 -7.629 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.397 -8.066 5.118 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.078 -8.470 3.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.457 -10.449 4.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.507 -10.313 3.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.847 -9.921 4.892 1.00 0.00 H new ATOM 144 N CYS A 9 -3.907 -3.558 1.764 1.00 0.00 N ATOM 145 CA CYS A 9 -4.965 -3.060 0.893 1.00 0.00 C ATOM 146 C CYS A 9 -5.327 -4.097 -0.166 1.00 0.00 C ATOM 147 O CYS A 9 -4.785 -5.203 -0.175 1.00 0.00 O ATOM 148 CB CYS A 9 -4.529 -1.757 0.217 1.00 0.00 C ATOM 149 SG CYS A 9 -2.789 -1.739 -0.327 1.00 0.00 S ATOM 0 H CYS A 9 -3.203 -4.122 1.288 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.845 -2.866 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.169 -1.578 -0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.689 -0.931 0.910 1.00 0.00 H new ATOM 154 N ASN A 10 -6.241 -3.734 -1.059 1.00 0.00 N ATOM 155 CA ASN A 10 -6.669 -4.634 -2.123 1.00 0.00 C ATOM 156 C ASN A 10 -5.524 -4.897 -3.102 1.00 0.00 C ATOM 157 O ASN A 10 -5.093 -3.994 -3.818 1.00 0.00 O ATOM 158 CB ASN A 10 -7.866 -4.042 -2.869 1.00 0.00 C ATOM 159 CG ASN A 10 -9.189 -4.416 -2.230 1.00 0.00 C ATOM 160 OD1 ASN A 10 -10.116 -4.858 -2.908 1.00 0.00 O ATOM 161 ND2 ASN A 10 -9.283 -4.240 -0.917 1.00 0.00 N ATOM 0 H ASN A 10 -6.700 -2.823 -1.067 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.964 -5.581 -1.670 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.773 -2.956 -2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.854 -4.389 -3.902 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.149 -4.474 -0.432 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.489 -3.871 -0.394 1.00 0.00 H new ATOM 168 N PRO A 11 -5.009 -6.141 -3.146 1.00 0.00 N ATOM 169 CA PRO A 11 -3.907 -6.508 -4.042 1.00 0.00 C ATOM 170 C PRO A 11 -4.155 -6.073 -5.483 1.00 0.00 C ATOM 171 O PRO A 11 -3.213 -5.828 -6.237 1.00 0.00 O ATOM 172 CB PRO A 11 -3.866 -8.034 -3.945 1.00 0.00 C ATOM 173 CG PRO A 11 -4.421 -8.339 -2.598 1.00 0.00 C ATOM 174 CD PRO A 11 -5.457 -7.284 -2.327 1.00 0.00 C ATOM 0 HA PRO A 11 -2.974 -6.022 -3.758 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.460 -8.497 -4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.849 -8.411 -4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.863 -9.335 -2.575 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.638 -8.320 -1.840 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.454 -7.617 -2.615 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.500 -7.027 -1.269 1.00 0.00 H new ATOM 182 N ASN A 12 -5.426 -5.978 -5.860 1.00 0.00 N ATOM 183 CA ASN A 12 -5.792 -5.574 -7.213 1.00 0.00 C ATOM 184 C ASN A 12 -6.498 -4.222 -7.208 1.00 0.00 C ATOM 185 O ASN A 12 -6.006 -3.251 -7.782 1.00 0.00 O ATOM 186 CB ASN A 12 -6.693 -6.630 -7.856 1.00 0.00 C ATOM 187 CG ASN A 12 -6.140 -8.033 -7.704 1.00 0.00 C ATOM 188 OD1 ASN A 12 -4.940 -8.260 -7.859 1.00 0.00 O ATOM 189 ND2 ASN A 12 -7.015 -8.984 -7.398 1.00 0.00 N ATOM 0 H ASN A 12 -6.219 -6.175 -5.249 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.876 -5.482 -7.797 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -7.684 -6.582 -7.404 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.815 -6.403 -8.915 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.701 -9.948 -7.282 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -8.001 -8.751 -7.279 1.00 0.00 H new ATOM 196 N ASP A 13 -7.655 -4.168 -6.558 1.00 0.00 N ATOM 197 CA ASP A 13 -8.432 -2.936 -6.479 1.00 0.00 C ATOM 198 C ASP A 13 -7.628 -1.819 -5.820 1.00 0.00 C ATOM 199 O ASP A 13 -7.855 -0.639 -6.086 1.00 0.00 O ATOM 200 CB ASP A 13 -9.727 -3.175 -5.699 1.00 0.00 C ATOM 201 CG ASP A 13 -10.467 -4.409 -6.173 1.00 0.00 C ATOM 202 OD1 ASP A 13 -9.854 -5.497 -6.197 1.00 0.00 O ATOM 203 OD2 ASP A 13 -11.662 -4.288 -6.521 1.00 0.00 O ATOM 0 H ASP A 13 -8.076 -4.963 -6.078 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.677 -2.628 -7.496 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.496 -3.278 -4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.375 -2.305 -5.801 1.00 0.00 H new ATOM 208 N ASP A 14 -6.689 -2.197 -4.956 1.00 0.00 N ATOM 209 CA ASP A 14 -5.855 -1.223 -4.259 1.00 0.00 C ATOM 210 C ASP A 14 -6.706 -0.324 -3.366 1.00 0.00 C ATOM 211 O ASP A 14 -7.857 -0.029 -3.686 1.00 0.00 O ATOM 212 CB ASP A 14 -5.076 -0.374 -5.264 1.00 0.00 C ATOM 213 CG ASP A 14 -4.054 0.525 -4.592 1.00 0.00 C ATOM 214 OD1 ASP A 14 -3.650 0.214 -3.453 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.660 1.537 -5.206 1.00 0.00 O ATOM 0 H ASP A 14 -6.487 -3.169 -4.722 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.149 -1.767 -3.632 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.570 -1.029 -5.973 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.773 0.238 -5.837 1.00 0.00 H new ATOM 220 N LYS A 15 -6.134 0.107 -2.247 1.00 0.00 N ATOM 221 CA LYS A 15 -6.847 0.970 -1.314 1.00 0.00 C ATOM 222 C LYS A 15 -5.926 2.050 -0.749 1.00 0.00 C ATOM 223 O LYS A 15 -6.085 2.483 0.394 1.00 0.00 O ATOM 224 CB LYS A 15 -7.448 0.144 -0.177 1.00 0.00 C ATOM 225 CG LYS A 15 -8.658 -0.674 -0.593 1.00 0.00 C ATOM 226 CD LYS A 15 -9.576 -0.950 0.587 1.00 0.00 C ATOM 227 CE LYS A 15 -11.037 -0.947 0.168 1.00 0.00 C ATOM 228 NZ LYS A 15 -11.553 0.434 -0.040 1.00 0.00 N ATOM 0 H LYS A 15 -5.182 -0.126 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.653 1.461 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.684 -0.527 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.734 0.813 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.210 -0.142 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.329 -1.618 -1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.325 -1.915 1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.416 -0.196 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.152 -1.520 -0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.634 -1.446 0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.573 0.397 -0.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.390 0.998 0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.057 0.873 -0.842 1.00 0.00 H new ATOM 242 N CYS A 16 -4.969 2.487 -1.561 1.00 0.00 N ATOM 243 CA CYS A 16 -4.034 3.524 -1.145 1.00 0.00 C ATOM 244 C CYS A 16 -4.433 4.866 -1.747 1.00 0.00 C ATOM 245 O CYS A 16 -4.902 4.929 -2.884 1.00 0.00 O ATOM 246 CB CYS A 16 -2.607 3.154 -1.552 1.00 0.00 C ATOM 247 SG CYS A 16 -1.505 2.835 -0.138 1.00 0.00 S ATOM 0 H CYS A 16 -4.821 2.140 -2.509 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.068 3.608 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.637 2.268 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.189 3.961 -2.153 1.00 0.00 H new ATOM 252 N CYS A 17 -4.270 5.934 -0.974 1.00 0.00 N ATOM 253 CA CYS A 17 -4.643 7.268 -1.436 1.00 0.00 C ATOM 254 C CYS A 17 -3.447 8.216 -1.453 1.00 0.00 C ATOM 255 O CYS A 17 -3.577 9.393 -1.113 1.00 0.00 O ATOM 256 CB CYS A 17 -5.743 7.846 -0.541 1.00 0.00 C ATOM 257 SG CYS A 17 -7.363 7.015 -0.695 1.00 0.00 S ATOM 0 H CYS A 17 -3.885 5.904 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.011 7.170 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.417 7.788 0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.867 8.903 -0.777 1.00 0.00 H new ATOM 262 N ARG A 18 -2.284 7.712 -1.853 1.00 0.00 N ATOM 263 CA ARG A 18 -1.086 8.538 -1.911 1.00 0.00 C ATOM 264 C ARG A 18 -0.281 8.235 -3.172 1.00 0.00 C ATOM 265 O ARG A 18 -0.197 7.086 -3.603 1.00 0.00 O ATOM 266 CB ARG A 18 -0.226 8.313 -0.667 1.00 0.00 C ATOM 267 CG ARG A 18 -0.131 9.533 0.235 1.00 0.00 C ATOM 268 CD ARG A 18 -1.498 9.955 0.749 1.00 0.00 C ATOM 269 NE ARG A 18 -2.018 11.118 0.034 1.00 0.00 N ATOM 270 CZ ARG A 18 -1.634 12.369 0.275 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.729 12.625 1.212 1.00 0.00 N ATOM 272 NH2 ARG A 18 -2.157 13.369 -0.421 1.00 0.00 N ATOM 0 H ARG A 18 -2.147 6.743 -2.140 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.392 9.584 -1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.638 7.481 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.778 8.021 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.524 9.313 1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.323 10.358 -0.314 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.196 9.124 0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.430 10.184 1.813 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.717 10.962 -0.693 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.324 11.860 1.752 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.439 13.586 1.392 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.854 13.179 -1.141 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.863 14.328 -0.236 1.00 0.00 H new ATOM 286 N PRO A 19 0.327 9.269 -3.780 1.00 0.00 N ATOM 287 CA PRO A 19 1.130 9.105 -4.994 1.00 0.00 C ATOM 288 C PRO A 19 2.462 8.445 -4.734 1.00 0.00 C ATOM 289 O PRO A 19 3.233 8.198 -5.662 1.00 0.00 O ATOM 290 CB PRO A 19 1.323 10.539 -5.486 1.00 0.00 C ATOM 291 CG PRO A 19 1.252 11.370 -4.252 1.00 0.00 C ATOM 292 CD PRO A 19 0.282 10.676 -3.334 1.00 0.00 C ATOM 0 HA PRO A 19 0.640 8.453 -5.717 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.281 10.660 -5.991 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.549 10.821 -6.200 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.233 11.459 -3.786 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.915 12.381 -4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.578 10.775 -2.290 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.721 11.093 -3.422 1.00 0.00 H new ATOM 300 N LYS A 20 2.744 8.168 -3.476 1.00 0.00 N ATOM 301 CA LYS A 20 3.997 7.548 -3.125 1.00 0.00 C ATOM 302 C LYS A 20 3.805 6.113 -2.626 1.00 0.00 C ATOM 303 O LYS A 20 4.766 5.347 -2.553 1.00 0.00 O ATOM 304 CB LYS A 20 4.711 8.432 -2.113 1.00 0.00 C ATOM 305 CG LYS A 20 5.035 7.769 -0.779 1.00 0.00 C ATOM 306 CD LYS A 20 3.797 7.640 0.090 1.00 0.00 C ATOM 307 CE LYS A 20 3.166 8.996 0.365 1.00 0.00 C ATOM 308 NZ LYS A 20 2.821 9.169 1.803 1.00 0.00 N ATOM 0 H LYS A 20 2.125 8.362 -2.689 1.00 0.00 H new ATOM 0 HA LYS A 20 4.622 7.460 -4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.640 8.787 -2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.093 9.310 -1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.462 6.782 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.791 8.354 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.071 6.993 -0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.061 7.162 1.033 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.854 9.785 0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.266 9.106 -0.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.602 10.168 1.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.993 8.584 2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.627 8.875 2.391 1.00 0.00 H new ATOM 322 N LEU A 21 2.568 5.743 -2.292 1.00 0.00 N ATOM 323 CA LEU A 21 2.292 4.390 -1.818 1.00 0.00 C ATOM 324 C LEU A 21 1.717 3.532 -2.938 1.00 0.00 C ATOM 325 O LEU A 21 1.348 4.041 -3.998 1.00 0.00 O ATOM 326 CB LEU A 21 1.320 4.408 -0.635 1.00 0.00 C ATOM 327 CG LEU A 21 1.885 4.968 0.670 1.00 0.00 C ATOM 328 CD1 LEU A 21 1.080 6.171 1.135 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.899 3.895 1.747 1.00 0.00 C ATOM 0 H LEU A 21 1.752 6.353 -2.340 1.00 0.00 H new ATOM 0 HA LEU A 21 3.237 3.959 -1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.446 4.996 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.975 3.390 -0.454 1.00 0.00 H new ATOM 0 HG LEU A 21 2.909 5.291 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.501 6.553 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.117 6.950 0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.044 5.874 1.300 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.304 4.311 2.670 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.883 3.543 1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.520 3.061 1.421 1.00 0.00 H new ATOM 341 N LYS A 22 1.642 2.228 -2.699 1.00 0.00 N ATOM 342 CA LYS A 22 1.110 1.298 -3.687 1.00 0.00 C ATOM 343 C LYS A 22 0.994 -0.106 -3.105 1.00 0.00 C ATOM 344 O LYS A 22 1.924 -0.602 -2.468 1.00 0.00 O ATOM 345 CB LYS A 22 2.002 1.276 -4.930 1.00 0.00 C ATOM 346 CG LYS A 22 1.465 0.396 -6.048 1.00 0.00 C ATOM 347 CD LYS A 22 2.105 -0.982 -6.029 1.00 0.00 C ATOM 348 CE LYS A 22 3.558 -0.927 -6.471 1.00 0.00 C ATOM 349 NZ LYS A 22 4.490 -0.875 -5.311 1.00 0.00 N ATOM 0 H LYS A 22 1.943 1.791 -1.828 1.00 0.00 H new ATOM 0 HA LYS A 22 0.114 1.638 -3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.117 2.294 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.995 0.926 -4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.384 0.298 -5.948 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.654 0.873 -7.010 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.045 -1.398 -5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.549 -1.652 -6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.785 -1.802 -7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.713 -0.051 -7.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.879 0.085 -5.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.976 -1.124 -4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.267 -1.550 -5.459 1.00 0.00 H new ATOM 363 N CYS A 23 -0.152 -0.743 -3.327 1.00 0.00 N ATOM 364 CA CYS A 23 -0.386 -2.091 -2.823 1.00 0.00 C ATOM 365 C CYS A 23 0.586 -3.083 -3.457 1.00 0.00 C ATOM 366 O CYS A 23 0.242 -3.788 -4.406 1.00 0.00 O ATOM 367 CB CYS A 23 -1.831 -2.518 -3.101 1.00 0.00 C ATOM 368 SG CYS A 23 -2.677 -3.260 -1.668 1.00 0.00 S ATOM 0 H CYS A 23 -0.932 -0.347 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.219 -2.087 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.398 -1.648 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.835 -3.234 -3.923 1.00 0.00 H new ATOM 373 N SER A 24 1.804 -3.127 -2.926 1.00 0.00 N ATOM 374 CA SER A 24 2.829 -4.028 -3.438 1.00 0.00 C ATOM 375 C SER A 24 2.407 -5.484 -3.274 1.00 0.00 C ATOM 376 O SER A 24 1.682 -5.830 -2.342 1.00 0.00 O ATOM 377 CB SER A 24 4.156 -3.786 -2.718 1.00 0.00 C ATOM 378 OG SER A 24 5.255 -4.163 -3.530 1.00 0.00 O ATOM 0 H SER A 24 2.105 -2.549 -2.141 1.00 0.00 H new ATOM 0 HA SER A 24 2.957 -3.824 -4.501 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.242 -2.733 -2.452 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.177 -4.353 -1.787 1.00 0.00 H new ATOM 0 HG SER A 24 5.677 -4.965 -3.158 1.00 0.00 H new ATOM 384 N LYS A 25 2.866 -6.333 -4.187 1.00 0.00 N ATOM 385 CA LYS A 25 2.538 -7.753 -4.145 1.00 0.00 C ATOM 386 C LYS A 25 3.571 -8.538 -3.337 1.00 0.00 C ATOM 387 O LYS A 25 3.567 -9.769 -3.343 1.00 0.00 O ATOM 388 CB LYS A 25 2.448 -8.318 -5.564 1.00 0.00 C ATOM 389 CG LYS A 25 3.765 -8.275 -6.320 1.00 0.00 C ATOM 390 CD LYS A 25 3.855 -7.047 -7.213 1.00 0.00 C ATOM 391 CE LYS A 25 3.528 -7.385 -8.659 1.00 0.00 C ATOM 392 NZ LYS A 25 2.121 -7.043 -9.005 1.00 0.00 N ATOM 0 H LYS A 25 3.467 -6.062 -4.966 1.00 0.00 H new ATOM 0 HA LYS A 25 1.571 -7.858 -3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.101 -9.350 -5.514 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.699 -7.757 -6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.593 -8.272 -5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.868 -9.175 -6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.167 -6.282 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.859 -6.626 -7.155 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.206 -6.845 -9.320 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.696 -8.448 -8.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.938 -7.289 -9.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.473 -7.577 -8.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.967 -6.024 -8.867 1.00 0.00 H new ATOM 406 N LEU A 26 4.456 -7.824 -2.645 1.00 0.00 N ATOM 407 CA LEU A 26 5.488 -8.466 -1.839 1.00 0.00 C ATOM 408 C LEU A 26 4.871 -9.198 -0.650 1.00 0.00 C ATOM 409 O LEU A 26 5.162 -10.371 -0.415 1.00 0.00 O ATOM 410 CB LEU A 26 6.503 -7.430 -1.351 1.00 0.00 C ATOM 411 CG LEU A 26 7.575 -7.043 -2.370 1.00 0.00 C ATOM 412 CD1 LEU A 26 8.263 -5.752 -1.956 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.591 -8.165 -2.524 1.00 0.00 C ATOM 0 H LEU A 26 4.478 -6.804 -2.627 1.00 0.00 H new ATOM 0 HA LEU A 26 6.002 -9.197 -2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.965 -6.530 -1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.995 -7.818 -0.459 1.00 0.00 H new ATOM 0 HG LEU A 26 7.093 -6.880 -3.334 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.023 -5.492 -2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.527 -4.950 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.733 -5.887 -0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.347 -7.874 -3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.068 -8.358 -1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.086 -9.068 -2.866 1.00 0.00 H new ATOM 425 N PHE A 27 4.012 -8.504 0.091 1.00 0.00 N ATOM 426 CA PHE A 27 3.352 -9.101 1.249 1.00 0.00 C ATOM 427 C PHE A 27 1.914 -8.601 1.391 1.00 0.00 C ATOM 428 O PHE A 27 1.294 -8.771 2.440 1.00 0.00 O ATOM 429 CB PHE A 27 4.144 -8.827 2.536 1.00 0.00 C ATOM 430 CG PHE A 27 4.543 -7.388 2.739 1.00 0.00 C ATOM 431 CD1 PHE A 27 5.336 -6.730 1.812 1.00 0.00 C ATOM 432 CD2 PHE A 27 4.135 -6.700 3.871 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.710 -5.413 2.007 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.508 -5.384 4.072 1.00 0.00 C ATOM 435 CZ PHE A 27 5.294 -4.740 3.138 1.00 0.00 C ATOM 0 H PHE A 27 3.757 -7.533 -0.088 1.00 0.00 H new ATOM 0 HA PHE A 27 3.320 -10.178 1.086 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.546 -9.147 3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.044 -9.441 2.530 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.666 -7.252 0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.518 -7.198 4.605 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.327 -4.912 1.276 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.185 -4.860 4.959 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.583 -3.711 3.292 1.00 0.00 H new ATOM 445 N LYS A 28 1.383 -8.000 0.324 1.00 0.00 N ATOM 446 CA LYS A 28 0.011 -7.490 0.324 1.00 0.00 C ATOM 447 C LYS A 28 -0.124 -6.247 1.201 1.00 0.00 C ATOM 448 O LYS A 28 -1.057 -6.137 1.996 1.00 0.00 O ATOM 449 CB LYS A 28 -0.963 -8.571 0.800 1.00 0.00 C ATOM 450 CG LYS A 28 -0.770 -9.911 0.111 1.00 0.00 C ATOM 451 CD LYS A 28 -1.166 -9.847 -1.355 1.00 0.00 C ATOM 452 CE LYS A 28 0.051 -9.722 -2.257 1.00 0.00 C ATOM 453 NZ LYS A 28 -0.314 -9.248 -3.621 1.00 0.00 N ATOM 0 H LYS A 28 1.884 -7.855 -0.553 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.235 -7.211 -0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.846 -8.705 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.984 -8.229 0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.273 -10.217 0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.366 -10.670 0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.726 -10.743 -1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.829 -8.997 -1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.764 -9.029 -1.811 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.549 -10.689 -2.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.446 -9.492 -4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.199 -9.705 -3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.445 -8.216 -3.607 1.00 0.00 H new ATOM 467 N LEU A 29 0.807 -5.312 1.051 1.00 0.00 N ATOM 468 CA LEU A 29 0.780 -4.080 1.833 1.00 0.00 C ATOM 469 C LEU A 29 1.237 -2.891 0.992 1.00 0.00 C ATOM 470 O LEU A 29 1.859 -3.062 -0.055 1.00 0.00 O ATOM 471 CB LEU A 29 1.667 -4.219 3.072 1.00 0.00 C ATOM 472 CG LEU A 29 1.052 -5.021 4.224 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.047 -6.507 3.903 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.809 -4.759 5.519 1.00 0.00 C ATOM 0 H LEU A 29 1.587 -5.382 0.398 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.247 -3.901 2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.603 -4.694 2.778 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.916 -3.222 3.436 1.00 0.00 H new ATOM 0 HG LEU A 29 0.020 -4.696 4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.606 -7.057 4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.461 -6.682 3.001 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.070 -6.848 3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.359 -5.336 6.327 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.851 -5.055 5.398 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.760 -3.697 5.761 1.00 0.00 H new ATOM 486 N CYS A 30 0.921 -1.685 1.456 1.00 0.00 N ATOM 487 CA CYS A 30 1.300 -0.469 0.742 1.00 0.00 C ATOM 488 C CYS A 30 2.678 0.014 1.181 1.00 0.00 C ATOM 489 O CYS A 30 2.858 0.469 2.311 1.00 0.00 O ATOM 490 CB CYS A 30 0.261 0.635 0.969 1.00 0.00 C ATOM 491 SG CYS A 30 -0.810 0.957 -0.469 1.00 0.00 S ATOM 0 H CYS A 30 0.405 -1.524 2.321 1.00 0.00 H new ATOM 0 HA CYS A 30 1.339 -0.704 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.364 0.362 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.778 1.556 1.236 1.00 0.00 H new ATOM 496 N ASN A 31 3.649 -0.087 0.280 1.00 0.00 N ATOM 497 CA ASN A 31 5.011 0.341 0.573 1.00 0.00 C ATOM 498 C ASN A 31 5.315 1.676 -0.097 1.00 0.00 C ATOM 499 O ASN A 31 4.898 1.923 -1.229 1.00 0.00 O ATOM 500 CB ASN A 31 6.013 -0.717 0.107 1.00 0.00 C ATOM 501 CG ASN A 31 5.815 -1.100 -1.347 1.00 0.00 C ATOM 502 OD1 ASN A 31 5.125 -0.406 -2.095 1.00 0.00 O ATOM 503 ND2 ASN A 31 6.420 -2.208 -1.755 1.00 0.00 N ATOM 0 H ASN A 31 3.518 -0.462 -0.660 1.00 0.00 H new ATOM 0 HA ASN A 31 5.102 0.466 1.652 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.026 -0.340 0.246 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.915 -1.606 0.731 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.323 -2.515 -2.723 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.982 -2.753 -1.101 1.00 0.00 H new ATOM 510 N PHE A 32 6.043 2.536 0.608 1.00 0.00 N ATOM 511 CA PHE A 32 6.403 3.846 0.078 1.00 0.00 C ATOM 512 C PHE A 32 7.213 3.707 -1.208 1.00 0.00 C ATOM 513 O PHE A 32 7.762 2.643 -1.494 1.00 0.00 O ATOM 514 CB PHE A 32 7.203 4.637 1.117 1.00 0.00 C ATOM 515 CG PHE A 32 6.373 5.608 1.909 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.177 5.210 2.486 1.00 0.00 C ATOM 517 CD2 PHE A 32 6.791 6.918 2.079 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.415 6.102 3.218 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.034 7.813 2.809 1.00 0.00 C ATOM 520 CZ PHE A 32 4.844 7.405 3.380 1.00 0.00 C ATOM 0 H PHE A 32 6.395 2.349 1.547 1.00 0.00 H new ATOM 0 HA PHE A 32 5.483 4.385 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.681 3.938 1.803 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.000 5.182 0.611 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.837 4.192 2.363 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.720 7.243 1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.485 5.780 3.663 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.372 8.831 2.933 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.251 8.103 3.952 1.00 0.00 H new