USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 Single : A 1 SER N :NH3+ -126:sc= 0.969 (180deg=-0.4) USER MOD Single : A 1 SER OG : rot -131:sc= 0.781 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.0694 K(o=0.069,f=-14!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.418 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0284 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.263 0.188 -0.039 1.00 0.00 N ATOM 2 CA SER A 1 2.043 0.110 -1.269 1.00 0.00 C ATOM 3 C SER A 1 3.533 0.004 -0.962 1.00 0.00 C ATOM 4 O SER A 1 4.058 0.729 -0.118 1.00 0.00 O ATOM 5 CB SER A 1 1.776 1.336 -2.145 1.00 0.00 C ATOM 6 OG SER A 1 0.414 1.719 -2.085 1.00 0.00 O ATOM 0 H1 SER A 1 0.533 -0.553 -0.043 1.00 0.00 H new ATOM 0 H2 SER A 1 1.890 0.052 0.779 1.00 0.00 H new ATOM 0 H3 SER A 1 0.808 1.121 0.025 1.00 0.00 H new ATOM 0 HA SER A 1 1.737 -0.787 -1.808 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.405 2.164 -1.818 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.050 1.116 -3.177 1.00 0.00 H new ATOM 0 HG SER A 1 0.072 1.854 -2.993 1.00 0.00 H new ATOM 12 N GLY A 2 4.211 -0.906 -1.655 1.00 0.00 N ATOM 13 CA GLY A 2 5.634 -1.092 -1.443 1.00 0.00 C ATOM 14 C GLY A 2 6.414 0.200 -1.583 1.00 0.00 C ATOM 15 O GLY A 2 5.841 1.204 -2.003 1.00 0.00 O ATOM 0 H GLY A 2 3.799 -1.518 -2.360 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.799 -1.507 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.013 -1.821 -2.159 1.00 0.00 H new ATOM 19 N PRO A 3 7.715 0.157 -1.225 1.00 0.00 N ATOM 20 CA PRO A 3 8.492 1.376 -1.074 1.00 0.00 C ATOM 21 C PRO A 3 8.851 1.969 -2.438 1.00 0.00 C ATOM 22 O PRO A 3 9.302 3.108 -2.556 1.00 0.00 O ATOM 23 CB PRO A 3 9.711 0.968 -0.264 1.00 0.00 C ATOM 24 CG PRO A 3 9.814 -0.543 -0.401 1.00 0.00 C ATOM 25 CD PRO A 3 8.409 -1.026 -0.724 1.00 0.00 C ATOM 0 HA PRO A 3 7.940 2.167 -0.566 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.611 1.457 -0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.601 1.259 0.781 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.513 -0.817 -1.191 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.181 -0.995 0.520 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.425 -1.821 -1.470 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.916 -1.429 0.161 1.00 0.00 H new ATOM 33 N ASN A 4 8.637 1.165 -3.474 1.00 0.00 N ATOM 34 CA ASN A 4 8.930 1.584 -4.840 1.00 0.00 C ATOM 35 C ASN A 4 7.666 2.072 -5.542 1.00 0.00 C ATOM 36 O ASN A 4 7.702 2.466 -6.707 1.00 0.00 O ATOM 37 CB ASN A 4 9.551 0.429 -5.628 1.00 0.00 C ATOM 38 CG ASN A 4 11.063 0.402 -5.519 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.769 0.885 -6.404 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.567 -0.166 -4.429 1.00 0.00 N ATOM 0 H ASN A 4 8.262 0.220 -3.394 1.00 0.00 H new ATOM 0 HA ASN A 4 9.641 2.409 -4.796 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.146 -0.515 -5.263 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.266 0.514 -6.677 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.578 -0.215 -4.300 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.943 -0.554 -3.721 1.00 0.00 H new ATOM 47 N GLY A 5 6.548 2.043 -4.822 1.00 0.00 N ATOM 48 CA GLY A 5 5.288 2.485 -5.392 1.00 0.00 C ATOM 49 C GLY A 5 4.551 1.369 -6.105 1.00 0.00 C ATOM 50 O GLY A 5 3.756 1.622 -7.011 1.00 0.00 O ATOM 0 H GLY A 5 6.492 1.722 -3.856 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.655 2.886 -4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.475 3.298 -6.093 1.00 0.00 H new ATOM 54 N GLN A 6 4.816 0.132 -5.698 1.00 0.00 N ATOM 55 CA GLN A 6 4.173 -1.026 -6.308 1.00 0.00 C ATOM 56 C GLN A 6 2.676 -1.033 -6.017 1.00 0.00 C ATOM 57 O GLN A 6 2.255 -0.889 -4.869 1.00 0.00 O ATOM 58 CB GLN A 6 4.810 -2.318 -5.794 1.00 0.00 C ATOM 59 CG GLN A 6 6.301 -2.415 -6.074 1.00 0.00 C ATOM 60 CD GLN A 6 7.146 -2.034 -4.874 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.052 -0.918 -4.363 1.00 0.00 O ATOM 62 NE2 GLN A 6 7.979 -2.963 -4.418 1.00 0.00 N ATOM 0 H GLN A 6 5.471 -0.094 -4.949 1.00 0.00 H new ATOM 0 HA GLN A 6 4.315 -0.963 -7.387 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.645 -2.392 -4.719 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.307 -3.169 -6.253 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.545 -3.433 -6.376 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.553 -1.765 -6.912 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.024 -3.875 -4.873 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.573 -2.764 -3.613 1.00 0.00 H new ATOM 71 N CYS A 7 1.876 -1.201 -7.065 1.00 0.00 N ATOM 72 CA CYS A 7 0.425 -1.225 -6.924 1.00 0.00 C ATOM 73 C CYS A 7 -0.151 -2.533 -7.461 1.00 0.00 C ATOM 74 O CYS A 7 0.360 -3.099 -8.426 1.00 0.00 O ATOM 75 CB CYS A 7 -0.200 -0.039 -7.661 1.00 0.00 C ATOM 76 SG CYS A 7 0.458 0.225 -9.338 1.00 0.00 S ATOM 0 H CYS A 7 2.209 -1.323 -8.022 1.00 0.00 H new ATOM 0 HA CYS A 7 0.186 -1.151 -5.863 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.277 -0.192 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.041 0.865 -7.073 1.00 0.00 H new ATOM 81 N GLY A 8 -1.220 -3.006 -6.827 1.00 0.00 N ATOM 82 CA GLY A 8 -1.849 -4.242 -7.254 1.00 0.00 C ATOM 83 C GLY A 8 -1.954 -5.257 -6.133 1.00 0.00 C ATOM 84 O GLY A 8 -1.911 -4.867 -4.968 1.00 0.00 O ATOM 0 H GLY A 8 -1.661 -2.555 -6.026 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.846 -4.025 -7.638 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.277 -4.672 -8.077 1.00 0.00 H new ATOM 88 N PRO A 9 -2.092 -6.548 -6.504 1.00 0.00 N ATOM 89 CA PRO A 9 -2.687 -7.524 -5.607 1.00 0.00 C ATOM 90 C PRO A 9 -1.711 -7.912 -4.494 1.00 0.00 C ATOM 91 O PRO A 9 -1.062 -8.956 -4.534 1.00 0.00 O ATOM 92 CB PRO A 9 -3.067 -8.696 -6.497 1.00 0.00 C ATOM 93 CG PRO A 9 -3.058 -8.168 -7.922 1.00 0.00 C ATOM 94 CD PRO A 9 -2.138 -6.958 -7.904 1.00 0.00 C ATOM 0 HA PRO A 9 -3.562 -7.137 -5.085 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.360 -9.517 -6.382 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.051 -9.083 -6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.697 -8.925 -8.618 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.062 -7.892 -8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.145 -7.210 -8.276 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.522 -6.159 -8.538 1.00 0.00 H new ATOM 102 N GLY A 10 -1.702 -7.095 -3.444 1.00 0.00 N ATOM 103 CA GLY A 10 -0.908 -7.405 -2.270 1.00 0.00 C ATOM 104 C GLY A 10 -0.142 -6.202 -1.755 1.00 0.00 C ATOM 105 O GLY A 10 0.421 -6.239 -0.660 1.00 0.00 O ATOM 0 H GLY A 10 -2.230 -6.225 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.561 -7.781 -1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.206 -8.204 -2.510 1.00 0.00 H new ATOM 109 N TRP A 11 -0.117 -5.135 -2.545 1.00 0.00 N ATOM 110 CA TRP A 11 0.587 -3.917 -2.163 1.00 0.00 C ATOM 111 C TRP A 11 -0.388 -2.762 -1.968 1.00 0.00 C ATOM 112 O TRP A 11 -0.175 -1.892 -1.125 1.00 0.00 O ATOM 113 CB TRP A 11 1.626 -3.550 -3.224 1.00 0.00 C ATOM 114 CG TRP A 11 2.457 -4.715 -3.670 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.253 -5.494 -4.773 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.623 -5.235 -3.021 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.221 -6.465 -4.849 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.074 -6.328 -3.786 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.331 -4.882 -1.869 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.199 -7.069 -3.435 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.447 -5.618 -1.521 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.873 -6.701 -2.302 1.00 0.00 C ATOM 0 H TRP A 11 -0.576 -5.089 -3.455 1.00 0.00 H new ATOM 0 HA TRP A 11 1.094 -4.103 -1.216 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.117 -3.124 -4.089 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.282 -2.776 -2.827 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.448 -5.365 -5.482 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.293 -7.174 -5.579 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.011 -4.048 -1.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.528 -7.904 -4.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.001 -5.354 -0.632 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.750 -7.256 -2.004 1.00 0.00 H new ATOM 133 N GLY A 12 -1.461 -2.760 -2.754 1.00 0.00 N ATOM 134 CA GLY A 12 -2.454 -1.706 -2.652 1.00 0.00 C ATOM 135 C GLY A 12 -2.505 -0.836 -3.892 1.00 0.00 C ATOM 136 O GLY A 12 -1.893 -1.156 -4.910 1.00 0.00 O ATOM 0 H GLY A 12 -1.660 -3.469 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.435 -2.150 -2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.232 -1.084 -1.785 1.00 0.00 H new ATOM 140 N GLY A 13 -3.239 0.270 -3.807 1.00 0.00 N ATOM 141 CA GLY A 13 -3.356 1.171 -4.939 1.00 0.00 C ATOM 142 C GLY A 13 -2.409 2.350 -4.841 1.00 0.00 C ATOM 143 O GLY A 13 -1.458 2.329 -4.059 1.00 0.00 O ATOM 0 H GLY A 13 -3.754 0.558 -2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.154 0.622 -5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.381 1.536 -5.004 1.00 0.00 H new ATOM 147 N CYS A 14 -2.667 3.382 -5.638 1.00 0.00 N ATOM 148 CA CYS A 14 -1.830 4.575 -5.640 1.00 0.00 C ATOM 149 C CYS A 14 -2.540 5.740 -4.955 1.00 0.00 C ATOM 150 O CYS A 14 -3.754 5.708 -4.756 1.00 0.00 O ATOM 151 CB CYS A 14 -1.459 4.961 -7.073 1.00 0.00 C ATOM 152 SG CYS A 14 -0.531 3.678 -7.973 1.00 0.00 S ATOM 0 H CYS A 14 -3.450 3.415 -6.291 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.920 4.350 -5.084 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.371 5.188 -7.624 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.865 5.875 -7.049 1.00 0.00 H new ATOM 157 N ARG A 15 -1.774 6.765 -4.598 1.00 0.00 N ATOM 158 CA ARG A 15 -2.329 7.939 -3.935 1.00 0.00 C ATOM 159 C ARG A 15 -3.262 8.702 -4.871 1.00 0.00 C ATOM 160 O ARG A 15 -3.324 8.420 -6.068 1.00 0.00 O ATOM 161 CB ARG A 15 -1.205 8.860 -3.457 1.00 0.00 C ATOM 162 CG ARG A 15 -1.580 9.702 -2.248 1.00 0.00 C ATOM 163 CD ARG A 15 -0.507 9.643 -1.173 1.00 0.00 C ATOM 164 NE ARG A 15 -1.046 9.925 0.155 1.00 0.00 N ATOM 165 CZ ARG A 15 -0.298 10.292 1.189 1.00 0.00 C ATOM 166 NH1 ARG A 15 1.014 10.421 1.050 1.00 0.00 N ATOM 167 NH2 ARG A 15 -0.862 10.531 2.366 1.00 0.00 N ATOM 0 H ARG A 15 -0.767 6.807 -4.757 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.904 7.600 -3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.331 8.256 -3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.916 9.521 -4.274 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.731 10.736 -2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.527 9.350 -1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.046 8.655 -1.175 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.279 10.362 -1.405 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.052 9.835 0.296 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.452 10.238 0.147 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.586 10.703 1.846 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.871 10.433 2.477 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.286 10.813 3.160 1.00 0.00 H new ATOM 181 N GLY A 16 -3.987 9.669 -4.318 1.00 0.00 N ATOM 182 CA GLY A 16 -4.907 10.457 -5.117 1.00 0.00 C ATOM 183 C GLY A 16 -4.247 11.047 -6.347 1.00 0.00 C ATOM 184 O GLY A 16 -4.769 10.933 -7.455 1.00 0.00 O ATOM 0 H GLY A 16 -3.954 9.921 -3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.745 9.831 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.316 11.262 -4.506 1.00 0.00 H new ATOM 188 N GLY A 17 -3.096 11.683 -6.152 1.00 0.00 N ATOM 189 CA GLY A 17 -2.384 12.286 -7.263 1.00 0.00 C ATOM 190 C GLY A 17 -1.541 11.283 -8.025 1.00 0.00 C ATOM 191 O GLY A 17 -0.899 11.627 -9.019 1.00 0.00 O ATOM 0 H GLY A 17 -2.644 11.791 -5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.101 12.745 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.743 13.085 -6.889 1.00 0.00 H new ATOM 195 N LEU A 18 -1.542 10.038 -7.560 1.00 0.00 N ATOM 196 CA LEU A 18 -0.771 8.981 -8.204 1.00 0.00 C ATOM 197 C LEU A 18 -1.691 7.976 -8.890 1.00 0.00 C ATOM 198 O LEU A 18 -2.873 7.874 -8.560 1.00 0.00 O ATOM 199 CB LEU A 18 0.109 8.266 -7.177 1.00 0.00 C ATOM 200 CG LEU A 18 1.128 9.138 -6.443 1.00 0.00 C ATOM 201 CD1 LEU A 18 1.965 8.296 -5.493 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.020 9.867 -7.438 1.00 0.00 C ATOM 0 H LEU A 18 -2.068 9.736 -6.740 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.135 9.439 -8.962 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.539 7.798 -6.436 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.645 7.464 -7.684 1.00 0.00 H new ATOM 0 HG LEU A 18 0.587 9.881 -5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.685 8.934 -4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.314 7.820 -4.760 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.497 7.530 -6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.739 10.483 -6.898 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.553 9.139 -8.050 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.408 10.501 -8.079 1.00 0.00 H new ATOM 214 N CYS A 19 -1.141 7.233 -9.845 1.00 0.00 N ATOM 215 CA CYS A 19 -1.911 6.234 -10.576 1.00 0.00 C ATOM 216 C CYS A 19 -1.042 5.031 -10.931 1.00 0.00 C ATOM 217 O CYS A 19 0.168 5.158 -11.118 1.00 0.00 O ATOM 218 CB CYS A 19 -2.500 6.846 -11.849 1.00 0.00 C ATOM 219 SG CYS A 19 -3.779 8.106 -11.545 1.00 0.00 S ATOM 0 H CYS A 19 -0.164 7.304 -10.131 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.724 5.895 -9.934 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.694 7.294 -12.430 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.927 6.050 -12.458 1.00 0.00 H new ATOM 224 N CYS A 20 -1.669 3.863 -11.024 1.00 0.00 N ATOM 225 CA CYS A 20 -0.955 2.636 -11.357 1.00 0.00 C ATOM 226 C CYS A 20 -0.507 2.646 -12.815 1.00 0.00 C ATOM 227 O CYS A 20 -1.331 2.707 -13.728 1.00 0.00 O ATOM 228 CB CYS A 20 -1.842 1.418 -11.092 1.00 0.00 C ATOM 229 SG CYS A 20 -0.919 -0.104 -10.705 1.00 0.00 S ATOM 0 H CYS A 20 -2.670 3.740 -10.873 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.069 2.577 -10.724 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.513 1.644 -10.263 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.466 1.239 -11.968 1.00 0.00 H new ATOM 234 N SER A 21 0.804 2.585 -13.026 1.00 0.00 N ATOM 235 CA SER A 21 1.363 2.590 -14.373 1.00 0.00 C ATOM 236 C SER A 21 1.277 1.203 -15.002 1.00 0.00 C ATOM 237 O SER A 21 0.884 0.237 -14.348 1.00 0.00 O ATOM 238 CB SER A 21 2.818 3.059 -14.343 1.00 0.00 C ATOM 239 OG SER A 21 3.681 2.018 -13.920 1.00 0.00 O ATOM 0 H SER A 21 1.499 2.532 -12.281 1.00 0.00 H new ATOM 0 HA SER A 21 0.778 3.282 -14.979 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.114 3.400 -15.335 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.915 3.911 -13.671 1.00 0.00 H new ATOM 0 HG SER A 21 4.606 2.343 -13.911 1.00 0.00 H new ATOM 245 N GLN A 22 1.647 1.113 -16.276 1.00 0.00 N ATOM 246 CA GLN A 22 1.612 -0.155 -16.994 1.00 0.00 C ATOM 247 C GLN A 22 2.665 -1.116 -16.454 1.00 0.00 C ATOM 248 O GLN A 22 2.668 -2.301 -16.788 1.00 0.00 O ATOM 249 CB GLN A 22 1.833 0.075 -18.490 1.00 0.00 C ATOM 250 CG GLN A 22 1.527 -1.143 -19.345 1.00 0.00 C ATOM 251 CD GLN A 22 0.421 -0.889 -20.350 1.00 0.00 C ATOM 252 OE1 GLN A 22 -0.761 -0.904 -20.006 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.800 -0.652 -21.601 1.00 0.00 N ATOM 0 H GLN A 22 1.974 1.903 -16.832 1.00 0.00 H new ATOM 0 HA GLN A 22 0.629 -0.601 -16.844 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.207 0.905 -18.818 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.869 0.373 -18.654 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.430 -1.447 -19.874 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.242 -1.973 -18.699 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.791 -0.649 -21.842 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.100 -0.473 -22.321 1.00 0.00 H new ATOM 262 N TYR A 23 3.559 -0.598 -15.619 1.00 0.00 N ATOM 263 CA TYR A 23 4.620 -1.409 -15.035 1.00 0.00 C ATOM 264 C TYR A 23 4.331 -1.710 -13.567 1.00 0.00 C ATOM 265 O TYR A 23 5.185 -2.225 -12.847 1.00 0.00 O ATOM 266 CB TYR A 23 5.967 -0.696 -15.164 1.00 0.00 C ATOM 267 CG TYR A 23 6.456 -0.582 -16.590 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.758 -1.716 -17.335 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.619 0.660 -17.193 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.206 -1.616 -18.638 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.065 0.768 -18.496 1.00 0.00 C ATOM 272 CZ TYR A 23 7.358 -0.372 -19.214 1.00 0.00 C ATOM 273 OH TYR A 23 7.804 -0.268 -20.511 1.00 0.00 O ATOM 0 H TYR A 23 3.570 0.381 -15.331 1.00 0.00 H new ATOM 0 HA TYR A 23 4.662 -2.352 -15.580 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.882 0.303 -14.737 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.711 -1.233 -14.575 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.640 -2.692 -16.888 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.393 1.556 -16.633 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.436 -2.507 -19.203 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.184 1.741 -18.950 1.00 0.00 H new ATOM 0 HH TYR A 23 7.854 0.677 -20.765 1.00 0.00 H new ATOM 283 N GLY A 24 3.117 -1.385 -13.131 1.00 0.00 N ATOM 284 CA GLY A 24 2.735 -1.628 -11.752 1.00 0.00 C ATOM 285 C GLY A 24 3.360 -0.634 -10.794 1.00 0.00 C ATOM 286 O GLY A 24 3.356 -0.844 -9.581 1.00 0.00 O ATOM 0 H GLY A 24 2.392 -0.958 -13.708 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.650 -1.579 -11.665 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.032 -2.638 -11.468 1.00 0.00 H new ATOM 290 N TYR A 25 3.899 0.452 -11.338 1.00 0.00 N ATOM 291 CA TYR A 25 4.534 1.480 -10.523 1.00 0.00 C ATOM 292 C TYR A 25 3.673 2.738 -10.465 1.00 0.00 C ATOM 293 O TYR A 25 3.209 3.235 -11.492 1.00 0.00 O ATOM 294 CB TYR A 25 5.917 1.820 -11.080 1.00 0.00 C ATOM 295 CG TYR A 25 6.823 0.618 -11.226 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.943 -0.314 -10.203 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.560 0.416 -12.386 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.771 -1.413 -10.331 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.388 -0.681 -12.524 1.00 0.00 C ATOM 300 CZ TYR A 25 8.490 -1.592 -11.494 1.00 0.00 C ATOM 301 OH TYR A 25 9.316 -2.686 -11.627 1.00 0.00 O ATOM 0 H TYR A 25 3.909 0.643 -12.340 1.00 0.00 H new ATOM 0 HA TYR A 25 4.643 1.090 -9.511 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.800 2.297 -12.053 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.395 2.547 -10.424 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.379 -0.177 -9.292 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.484 1.129 -13.194 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.854 -2.127 -9.525 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.952 -0.824 -13.434 1.00 0.00 H new ATOM 0 HH TYR A 25 9.749 -2.664 -12.506 1.00 0.00 H new ATOM 311 N CYS A 26 3.465 3.250 -9.256 1.00 0.00 N ATOM 312 CA CYS A 26 2.660 4.450 -9.062 1.00 0.00 C ATOM 313 C CYS A 26 3.370 5.678 -9.626 1.00 0.00 C ATOM 314 O CYS A 26 4.573 5.854 -9.437 1.00 0.00 O ATOM 315 CB CYS A 26 2.365 4.656 -7.575 1.00 0.00 C ATOM 316 SG CYS A 26 1.137 3.497 -6.893 1.00 0.00 S ATOM 0 H CYS A 26 3.843 2.852 -8.396 1.00 0.00 H new ATOM 0 HA CYS A 26 1.720 4.318 -9.597 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.294 4.556 -7.014 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.010 5.675 -7.424 1.00 0.00 H new ATOM 321 N GLY A 27 2.615 6.524 -10.319 1.00 0.00 N ATOM 322 CA GLY A 27 3.188 7.725 -10.900 1.00 0.00 C ATOM 323 C GLY A 27 2.132 8.730 -11.314 1.00 0.00 C ATOM 324 O GLY A 27 0.944 8.409 -11.359 1.00 0.00 O ATOM 0 H GLY A 27 1.617 6.400 -10.489 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.862 8.187 -10.179 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.788 7.454 -11.769 1.00 0.00 H new ATOM 328 N SER A 28 2.564 9.950 -11.615 1.00 0.00 N ATOM 329 CA SER A 28 1.646 11.007 -12.023 1.00 0.00 C ATOM 330 C SER A 28 1.705 11.227 -13.531 1.00 0.00 C ATOM 331 O SER A 28 2.556 10.664 -14.219 1.00 0.00 O ATOM 332 CB SER A 28 1.979 12.310 -11.292 1.00 0.00 C ATOM 333 OG SER A 28 3.360 12.384 -10.985 1.00 0.00 O ATOM 0 H SER A 28 3.544 10.231 -11.584 1.00 0.00 H new ATOM 0 HA SER A 28 0.635 10.698 -11.759 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.695 13.161 -11.911 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.395 12.375 -10.374 1.00 0.00 H new ATOM 0 HG SER A 28 3.547 13.226 -10.520 1.00 0.00 H new ATOM 339 N GLY A 29 0.793 12.051 -14.039 1.00 0.00 N ATOM 340 CA GLY A 29 0.758 12.331 -15.463 1.00 0.00 C ATOM 341 C GLY A 29 -0.343 11.572 -16.176 1.00 0.00 C ATOM 342 O GLY A 29 -0.913 10.653 -15.591 1.00 0.00 O ATOM 0 H GLY A 29 0.078 12.529 -13.490 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.616 13.401 -15.616 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.720 12.071 -15.905 1.00 0.00 H new ATOM 346 N PRO A 30 -0.629 11.973 -17.444 1.00 0.00 N ATOM 347 CA PRO A 30 -1.667 11.316 -18.220 1.00 0.00 C ATOM 348 C PRO A 30 -1.196 9.950 -18.721 1.00 0.00 C ATOM 349 O PRO A 30 -1.985 9.083 -19.098 1.00 0.00 O ATOM 350 CB PRO A 30 -1.988 12.284 -19.347 1.00 0.00 C ATOM 351 CG PRO A 30 -0.803 13.232 -19.432 1.00 0.00 C ATOM 352 CD PRO A 30 0.025 13.058 -18.169 1.00 0.00 C ATOM 0 HA PRO A 30 -2.559 11.101 -17.632 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.132 11.754 -20.288 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.910 12.829 -19.143 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.202 13.014 -20.315 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.145 14.263 -19.525 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.060 12.809 -18.405 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.044 13.974 -17.578 1.00 0.00 H new ATOM 360 N LYS A 31 0.121 9.775 -18.718 1.00 0.00 N ATOM 361 CA LYS A 31 0.729 8.527 -19.166 1.00 0.00 C ATOM 362 C LYS A 31 0.673 7.470 -18.067 1.00 0.00 C ATOM 363 O LYS A 31 1.008 6.307 -18.293 1.00 0.00 O ATOM 364 CB LYS A 31 2.181 8.764 -19.586 1.00 0.00 C ATOM 365 CG LYS A 31 2.668 7.806 -20.660 1.00 0.00 C ATOM 366 CD LYS A 31 3.422 8.537 -21.758 1.00 0.00 C ATOM 367 CE LYS A 31 4.924 8.497 -21.525 1.00 0.00 C ATOM 368 NZ LYS A 31 5.595 9.731 -22.018 1.00 0.00 N ATOM 0 H LYS A 31 0.789 10.482 -18.410 1.00 0.00 H new ATOM 0 HA LYS A 31 0.164 8.165 -20.025 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.283 9.786 -19.950 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.823 8.672 -18.710 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.316 7.053 -20.211 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.817 7.278 -21.091 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.190 8.085 -22.723 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.087 9.573 -21.803 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.123 8.376 -20.460 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.347 7.628 -22.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.618 9.665 -21.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.427 9.833 -23.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.210 10.558 -21.519 1.00 0.00 H new ATOM 382 N TYR A 32 0.246 7.881 -16.878 1.00 0.00 N ATOM 383 CA TYR A 32 0.147 6.970 -15.744 1.00 0.00 C ATOM 384 C TYR A 32 -1.295 6.858 -15.260 1.00 0.00 C ATOM 385 O TYR A 32 -1.721 5.807 -14.779 1.00 0.00 O ATOM 386 CB TYR A 32 1.046 7.445 -14.602 1.00 0.00 C ATOM 387 CG TYR A 32 2.522 7.269 -14.879 1.00 0.00 C ATOM 388 CD1 TYR A 32 3.141 7.958 -15.915 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.297 6.415 -14.106 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.489 7.800 -16.173 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.646 6.252 -14.355 1.00 0.00 C ATOM 392 CZ TYR A 32 5.237 6.947 -15.390 1.00 0.00 C ATOM 393 OH TYR A 32 6.580 6.787 -15.642 1.00 0.00 O ATOM 0 H TYR A 32 -0.037 8.840 -16.675 1.00 0.00 H new ATOM 0 HA TYR A 32 0.478 5.984 -16.071 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.845 8.498 -14.407 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.787 6.898 -13.696 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.558 8.629 -16.529 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.837 5.869 -13.296 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.954 8.342 -16.983 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.235 5.584 -13.743 1.00 0.00 H new ATOM 0 HH TYR A 32 6.960 6.152 -14.999 1.00 0.00 H new ATOM 403 N CYS A 33 -2.042 7.949 -15.390 1.00 0.00 N ATOM 404 CA CYS A 33 -3.437 7.976 -14.967 1.00 0.00 C ATOM 405 C CYS A 33 -4.365 7.628 -16.127 1.00 0.00 C ATOM 406 O CYS A 33 -5.438 7.060 -15.928 1.00 0.00 O ATOM 407 CB CYS A 33 -3.796 9.355 -14.408 1.00 0.00 C ATOM 408 SG CYS A 33 -3.254 9.625 -12.690 1.00 0.00 S ATOM 0 H CYS A 33 -1.704 8.827 -15.785 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.567 7.229 -14.184 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.349 10.120 -15.043 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.877 9.487 -14.462 1.00 0.00 H new ATOM 413 N ALA A 34 -3.942 7.973 -17.339 1.00 0.00 N ATOM 414 CA ALA A 34 -4.733 7.695 -18.532 1.00 0.00 C ATOM 415 C ALA A 34 -6.191 8.095 -18.329 1.00 0.00 C ATOM 416 O ALA A 34 -7.082 7.245 -18.318 1.00 0.00 O ATOM 417 CB ALA A 34 -4.634 6.223 -18.900 1.00 0.00 C ATOM 0 H ALA A 34 -3.056 8.445 -17.521 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.331 8.290 -19.352 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.229 6.030 -19.792 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.593 5.966 -19.096 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.009 5.616 -18.076 1.00 0.00 H new ATOM 423 N HIS A 35 -6.427 9.393 -18.167 1.00 0.00 N ATOM 424 CA HIS A 35 -7.778 9.905 -17.964 1.00 0.00 C ATOM 425 C HIS A 35 -7.975 11.225 -18.703 1.00 0.00 C ATOM 426 O HIS A 35 -8.064 11.253 -19.931 1.00 0.00 O ATOM 427 CB HIS A 35 -8.055 10.095 -16.473 1.00 0.00 C ATOM 428 CG HIS A 35 -8.606 8.872 -15.806 1.00 0.00 C ATOM 429 ND1 HIS A 35 -9.541 8.049 -16.396 1.00 0.00 N ATOM 430 CD2 HIS A 35 -8.346 8.333 -14.591 1.00 0.00 C ATOM 431 CE1 HIS A 35 -9.834 7.058 -15.574 1.00 0.00 C ATOM 432 NE2 HIS A 35 -9.122 7.207 -14.471 1.00 0.00 N ATOM 0 H HIS A 35 -5.701 10.109 -18.172 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.481 9.176 -18.366 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.130 10.386 -15.974 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.759 10.917 -16.344 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.657 8.717 -13.854 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.536 6.261 -15.770 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.145 6.586 -13.662 1.00 0.00 H new TER 441 HIS A 35