USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 268 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.23 X(o=0.23,f=-0.013) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0677 X(o=-0.068,f=-0.31) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.089 -6.797 -9.624 1.00 0.00 N ATOM 2 CA ALA A 1 17.915 -7.687 -9.504 1.00 0.00 C ATOM 3 C ALA A 1 16.607 -6.834 -9.499 1.00 0.00 C ATOM 4 O ALA A 1 16.396 -6.114 -8.516 1.00 0.00 O ATOM 5 CB ALA A 1 18.042 -8.552 -8.240 1.00 0.00 C ATOM 0 H1 ALA A 1 19.958 -7.368 -9.627 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.026 -6.257 -10.511 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.110 -6.139 -8.819 1.00 0.00 H new ATOM 0 HA ALA A 1 17.870 -8.360 -10.360 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.174 -9.206 -8.158 1.00 0.00 H new ATOM 0 HB2 ALA A 1 18.947 -9.157 -8.302 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.096 -7.908 -7.362 1.00 0.00 H new ATOM 13 N PRO A 2 15.699 -6.880 -10.525 1.00 0.00 N ATOM 14 CA PRO A 2 14.461 -6.051 -10.559 1.00 0.00 C ATOM 15 C PRO A 2 13.443 -6.351 -9.420 1.00 0.00 C ATOM 16 O PRO A 2 13.006 -7.494 -9.249 1.00 0.00 O ATOM 17 CB PRO A 2 13.872 -6.352 -11.953 1.00 0.00 C ATOM 18 CG PRO A 2 15.064 -6.791 -12.801 1.00 0.00 C ATOM 19 CD PRO A 2 15.955 -7.548 -11.817 1.00 0.00 C ATOM 0 HA PRO A 2 14.690 -4.998 -10.393 1.00 0.00 H new ATOM 0 HB2 PRO A 2 13.115 -7.135 -11.901 1.00 0.00 H new ATOM 0 HB3 PRO A 2 13.390 -5.471 -12.376 1.00 0.00 H new ATOM 0 HG2 PRO A 2 14.752 -7.427 -13.629 1.00 0.00 H new ATOM 0 HG3 PRO A 2 15.583 -5.936 -13.234 1.00 0.00 H new ATOM 0 HD2 PRO A 2 15.699 -8.607 -11.778 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.006 -7.485 -12.099 1.00 0.00 H new ATOM 27 N ARG A 3 13.107 -5.310 -8.638 1.00 0.00 N ATOM 28 CA ARG A 3 12.214 -5.425 -7.463 1.00 0.00 C ATOM 29 C ARG A 3 11.403 -4.104 -7.349 1.00 0.00 C ATOM 30 O ARG A 3 11.970 -3.010 -7.247 1.00 0.00 O ATOM 31 CB ARG A 3 13.060 -5.713 -6.190 1.00 0.00 C ATOM 32 CG ARG A 3 12.217 -5.998 -4.931 1.00 0.00 C ATOM 33 CD ARG A 3 13.068 -6.332 -3.694 1.00 0.00 C ATOM 34 NE ARG A 3 12.201 -6.583 -2.517 1.00 0.00 N ATOM 35 CZ ARG A 3 12.656 -6.867 -1.282 1.00 0.00 C ATOM 36 NH1 ARG A 3 13.948 -6.959 -0.967 1.00 0.00 N ATOM 37 NH2 ARG A 3 11.769 -7.067 -0.325 1.00 0.00 N ATOM 0 H ARG A 3 13.446 -4.362 -8.800 1.00 0.00 H new ATOM 0 HA ARG A 3 11.515 -6.254 -7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.708 -6.568 -6.382 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.708 -4.859 -5.996 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.596 -5.129 -4.713 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.542 -6.829 -5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.682 -7.210 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.750 -5.508 -3.481 1.00 0.00 H new ATOM 0 HE ARG A 3 11.191 -6.537 -2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.659 -6.811 -1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 3 14.225 -7.178 -0.010 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.772 -7.004 -0.532 1.00 0.00 H new ATOM 0 HH22 ARG A 3 12.080 -7.284 0.622 1.00 0.00 H new ATOM 51 N LEU A 4 10.065 -4.235 -7.309 1.00 0.00 N ATOM 52 CA LEU A 4 9.140 -3.095 -7.104 1.00 0.00 C ATOM 53 C LEU A 4 9.100 -2.660 -5.600 1.00 0.00 C ATOM 54 O LEU A 4 8.883 -3.535 -4.751 1.00 0.00 O ATOM 55 CB LEU A 4 7.713 -3.492 -7.568 1.00 0.00 C ATOM 56 CG LEU A 4 7.510 -3.837 -9.071 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.041 -4.224 -9.300 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.896 -2.697 -10.036 1.00 0.00 C ATOM 0 H LEU A 4 9.590 -5.131 -7.417 1.00 0.00 H new ATOM 0 HA LEU A 4 9.502 -2.253 -7.694 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.397 -4.354 -6.981 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.039 -2.672 -7.318 1.00 0.00 H new ATOM 0 HG LEU A 4 8.182 -4.665 -9.295 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.889 -4.468 -10.351 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.793 -5.091 -8.687 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.397 -3.389 -9.024 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.725 -3.017 -11.064 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.287 -1.818 -9.824 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.949 -2.449 -9.903 1.00 0.00 H new ATOM 70 N PRO A 5 9.233 -1.351 -5.221 1.00 0.00 N ATOM 71 CA PRO A 5 8.970 -0.863 -3.835 1.00 0.00 C ATOM 72 C PRO A 5 7.568 -1.203 -3.243 1.00 0.00 C ATOM 73 O PRO A 5 6.697 -1.709 -3.950 1.00 0.00 O ATOM 74 CB PRO A 5 9.157 0.665 -3.991 1.00 0.00 C ATOM 75 CG PRO A 5 10.100 0.846 -5.175 1.00 0.00 C ATOM 76 CD PRO A 5 9.699 -0.279 -6.124 1.00 0.00 C ATOM 0 HA PRO A 5 9.633 -1.350 -3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.203 1.160 -4.171 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.577 1.103 -3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.979 1.825 -5.639 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.144 0.764 -4.873 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.913 0.037 -6.809 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.541 -0.607 -6.734 1.00 0.00 H new ATOM 84 N GLN A 6 7.349 -0.902 -1.955 1.00 0.00 N ATOM 85 CA GLN A 6 6.002 -0.943 -1.332 1.00 0.00 C ATOM 86 C GLN A 6 5.338 0.459 -1.469 1.00 0.00 C ATOM 87 O GLN A 6 5.963 1.500 -1.228 1.00 0.00 O ATOM 88 CB GLN A 6 6.140 -1.404 0.144 1.00 0.00 C ATOM 89 CG GLN A 6 4.828 -1.822 0.849 1.00 0.00 C ATOM 90 CD GLN A 6 4.156 -3.101 0.310 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.798 -4.118 0.047 1.00 0.00 O ATOM 92 NE2 GLN A 6 2.844 -3.089 0.159 1.00 0.00 N ATOM 0 H GLN A 6 8.090 -0.624 -1.312 1.00 0.00 H new ATOM 0 HA GLN A 6 5.354 -1.660 -1.836 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.832 -2.246 0.178 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.595 -0.595 0.716 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.036 -1.963 1.910 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.117 -1.000 0.770 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.313 -2.246 0.377 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.362 -3.923 -0.176 1.00 0.00 H new ATOM 101 N CYS A 7 4.053 0.455 -1.857 1.00 0.00 N ATOM 102 CA CYS A 7 3.272 1.691 -2.129 1.00 0.00 C ATOM 103 C CYS A 7 3.038 2.576 -0.864 1.00 0.00 C ATOM 104 O CYS A 7 2.982 2.082 0.268 1.00 0.00 O ATOM 105 CB CYS A 7 1.906 1.294 -2.734 1.00 0.00 C ATOM 106 SG CYS A 7 2.024 0.573 -4.384 1.00 0.00 S ATOM 0 H CYS A 7 3.518 -0.402 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 7 3.859 2.292 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.418 0.581 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.268 2.177 -2.778 1.00 0.00 H new ATOM 111 N GLN A 8 2.886 3.890 -1.101 1.00 0.00 N ATOM 112 CA GLN A 8 2.623 4.900 -0.037 1.00 0.00 C ATOM 113 C GLN A 8 1.177 5.476 -0.152 1.00 0.00 C ATOM 114 O GLN A 8 0.418 5.377 0.817 1.00 0.00 O ATOM 115 CB GLN A 8 3.705 6.022 -0.062 1.00 0.00 C ATOM 116 CG GLN A 8 5.172 5.590 0.189 1.00 0.00 C ATOM 117 CD GLN A 8 5.447 4.975 1.574 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.392 5.652 2.599 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.752 3.688 1.638 1.00 0.00 N ATOM 0 H GLN A 8 2.941 4.293 -2.036 1.00 0.00 H new ATOM 0 HA GLN A 8 2.690 4.405 0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.659 6.516 -1.033 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.438 6.767 0.688 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.457 4.867 -0.575 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.817 6.459 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.796 3.131 0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 8 5.943 3.253 2.541 1.00 0.00 H new ATOM 128 N GLY A 9 0.797 6.066 -1.303 1.00 0.00 N ATOM 129 CA GLY A 9 -0.565 6.597 -1.526 1.00 0.00 C ATOM 130 C GLY A 9 -0.541 7.600 -2.683 1.00 0.00 C ATOM 131 O GLY A 9 -0.115 8.745 -2.506 1.00 0.00 O ATOM 0 H GLY A 9 1.421 6.188 -2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.252 5.781 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.931 7.080 -0.620 1.00 0.00 H new ATOM 135 N ASP A 10 -0.961 7.128 -3.871 1.00 0.00 N ATOM 136 CA ASP A 10 -0.788 7.825 -5.178 1.00 0.00 C ATOM 137 C ASP A 10 0.723 8.064 -5.484 1.00 0.00 C ATOM 138 O ASP A 10 1.299 9.092 -5.112 1.00 0.00 O ATOM 139 CB ASP A 10 -1.652 9.106 -5.319 1.00 0.00 C ATOM 140 CG ASP A 10 -3.160 8.850 -5.444 1.00 0.00 C ATOM 141 OD1 ASP A 10 -3.840 8.702 -4.405 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.666 8.795 -6.586 1.00 0.00 O ATOM 0 H ASP A 10 -1.442 6.233 -3.961 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.174 7.157 -5.948 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.476 9.744 -4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.317 9.659 -6.196 1.00 0.00 H new ATOM 147 N ASP A 11 1.357 7.057 -6.104 1.00 0.00 N ATOM 148 CA ASP A 11 2.836 6.933 -6.149 1.00 0.00 C ATOM 149 C ASP A 11 3.454 7.595 -7.413 1.00 0.00 C ATOM 150 O ASP A 11 2.791 7.814 -8.431 1.00 0.00 O ATOM 151 CB ASP A 11 3.181 5.417 -6.078 1.00 0.00 C ATOM 152 CG ASP A 11 3.018 4.801 -4.681 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.898 4.360 -4.338 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.010 4.765 -3.920 1.00 0.00 O ATOM 0 H ASP A 11 0.868 6.305 -6.589 1.00 0.00 H new ATOM 0 HA ASP A 11 3.269 7.467 -5.303 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.543 4.877 -6.778 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.210 5.274 -6.409 1.00 0.00 H new ATOM 159 N GLN A 12 4.767 7.877 -7.323 1.00 0.00 N ATOM 160 CA GLN A 12 5.602 8.277 -8.494 1.00 0.00 C ATOM 161 C GLN A 12 6.024 7.069 -9.394 1.00 0.00 C ATOM 162 O GLN A 12 5.969 7.205 -10.619 1.00 0.00 O ATOM 163 CB GLN A 12 6.860 9.058 -8.020 1.00 0.00 C ATOM 164 CG GLN A 12 6.573 10.447 -7.403 1.00 0.00 C ATOM 165 CD GLN A 12 7.847 11.181 -6.956 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.361 10.963 -5.860 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.385 12.064 -7.782 1.00 0.00 N ATOM 0 H GLN A 12 5.286 7.837 -6.446 1.00 0.00 H new ATOM 0 HA GLN A 12 4.978 8.923 -9.111 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.389 8.453 -7.284 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.531 9.186 -8.869 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.044 11.060 -8.133 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.910 10.328 -6.546 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.955 12.241 -8.690 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.230 12.567 -7.511 1.00 0.00 H new ATOM 176 N GLU A 13 6.453 5.928 -8.808 1.00 0.00 N ATOM 177 CA GLU A 13 6.862 4.708 -9.562 1.00 0.00 C ATOM 178 C GLU A 13 5.839 3.546 -9.346 1.00 0.00 C ATOM 179 O GLU A 13 4.949 3.597 -8.487 1.00 0.00 O ATOM 180 CB GLU A 13 8.303 4.286 -9.135 1.00 0.00 C ATOM 181 CG GLU A 13 9.442 5.311 -9.357 1.00 0.00 C ATOM 182 CD GLU A 13 9.685 5.681 -10.825 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.412 4.942 -11.524 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.145 6.712 -11.285 1.00 0.00 O ATOM 0 H GLU A 13 6.528 5.821 -7.796 1.00 0.00 H new ATOM 0 HA GLU A 13 6.869 4.935 -10.628 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.280 4.033 -8.075 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.561 3.375 -9.674 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.211 6.219 -8.800 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.364 4.907 -8.940 1.00 0.00 H new ATOM 191 N LYS A 14 5.995 2.470 -10.146 1.00 0.00 N ATOM 192 CA LYS A 14 5.213 1.210 -9.992 1.00 0.00 C ATOM 193 C LYS A 14 5.647 0.471 -8.685 1.00 0.00 C ATOM 194 O LYS A 14 6.842 0.307 -8.416 1.00 0.00 O ATOM 195 CB LYS A 14 5.417 0.330 -11.258 1.00 0.00 C ATOM 196 CG LYS A 14 4.538 -0.946 -11.302 1.00 0.00 C ATOM 197 CD LYS A 14 4.759 -1.864 -12.519 1.00 0.00 C ATOM 198 CE LYS A 14 4.182 -1.309 -13.834 1.00 0.00 C ATOM 199 NZ LYS A 14 4.368 -2.258 -14.945 1.00 0.00 N ATOM 0 H LYS A 14 6.663 2.443 -10.917 1.00 0.00 H new ATOM 0 HA LYS A 14 4.150 1.431 -9.900 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.206 0.932 -12.142 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.465 0.036 -11.316 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.721 -1.523 -10.396 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.491 -0.645 -11.282 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.829 -2.032 -12.645 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.306 -2.835 -12.316 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.120 -1.099 -13.707 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.668 -0.364 -14.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.969 -1.855 -15.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.383 -2.439 -15.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.884 -3.151 -14.723 1.00 0.00 H new ATOM 213 N CYS A 15 4.656 0.071 -7.871 1.00 0.00 N ATOM 214 CA CYS A 15 4.891 -0.452 -6.502 1.00 0.00 C ATOM 215 C CYS A 15 3.833 -1.533 -6.118 1.00 0.00 C ATOM 216 O CYS A 15 2.801 -1.725 -6.770 1.00 0.00 O ATOM 217 CB CYS A 15 4.881 0.753 -5.521 1.00 0.00 C ATOM 218 SG CYS A 15 3.286 1.590 -5.549 1.00 0.00 S ATOM 0 H CYS A 15 3.671 0.098 -8.136 1.00 0.00 H new ATOM 0 HA CYS A 15 5.858 -0.952 -6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.097 0.406 -4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.670 1.455 -5.792 1.00 0.00 H new ATOM 223 N LEU A 16 4.112 -2.228 -5.003 1.00 0.00 N ATOM 224 CA LEU A 16 3.258 -3.311 -4.451 1.00 0.00 C ATOM 225 C LEU A 16 2.060 -2.716 -3.660 1.00 0.00 C ATOM 226 O LEU A 16 2.245 -2.006 -2.667 1.00 0.00 O ATOM 227 CB LEU A 16 4.109 -4.194 -3.491 1.00 0.00 C ATOM 228 CG LEU A 16 5.247 -5.047 -4.115 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.200 -5.548 -3.011 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.702 -6.228 -4.941 1.00 0.00 C ATOM 0 H LEU A 16 4.949 -2.056 -4.446 1.00 0.00 H new ATOM 0 HA LEU A 16 2.874 -3.909 -5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.553 -3.541 -2.739 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.432 -4.869 -2.967 1.00 0.00 H new ATOM 0 HG LEU A 16 5.800 -4.407 -4.802 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.994 -6.145 -3.459 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.636 -4.694 -2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.644 -6.159 -2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.534 -6.795 -5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.106 -6.877 -4.299 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.080 -5.849 -5.752 1.00 0.00 H new ATOM 242 N CYS A 17 0.838 -3.034 -4.110 1.00 0.00 N ATOM 243 CA CYS A 17 -0.420 -2.618 -3.441 1.00 0.00 C ATOM 244 C CYS A 17 -0.962 -3.856 -2.681 1.00 0.00 C ATOM 245 O CYS A 17 -1.488 -4.784 -3.305 1.00 0.00 O ATOM 246 CB CYS A 17 -1.396 -2.071 -4.510 1.00 0.00 C ATOM 247 SG CYS A 17 -2.418 -0.785 -3.788 1.00 0.00 S ATOM 0 H CYS A 17 0.685 -3.589 -4.952 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.273 -1.814 -2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.838 -1.673 -5.357 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.023 -2.877 -4.891 1.00 0.00 H new ATOM 252 N ASN A 18 -0.732 -3.897 -1.347 1.00 0.00 N ATOM 253 CA ASN A 18 -0.810 -5.130 -0.507 1.00 0.00 C ATOM 254 C ASN A 18 0.415 -6.038 -0.847 1.00 0.00 C ATOM 255 O ASN A 18 1.495 -5.875 -0.272 1.00 0.00 O ATOM 256 CB ASN A 18 -2.237 -5.789 -0.480 1.00 0.00 C ATOM 257 CG ASN A 18 -2.414 -7.117 0.278 1.00 0.00 C ATOM 258 OD1 ASN A 18 -2.902 -8.114 -0.253 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.006 -7.152 1.524 1.00 0.00 N ATOM 0 H ASN A 18 -0.483 -3.066 -0.811 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.711 -4.887 0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.929 -5.066 -0.049 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.548 -5.951 -1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.091 -8.013 2.065 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.603 -6.319 1.952 1.00 0.00 H new ATOM 266 N LYS A 19 0.232 -6.950 -1.808 1.00 0.00 N ATOM 267 CA LYS A 19 1.342 -7.692 -2.474 1.00 0.00 C ATOM 268 C LYS A 19 1.030 -7.940 -3.988 1.00 0.00 C ATOM 269 O LYS A 19 1.141 -9.067 -4.485 1.00 0.00 O ATOM 270 CB LYS A 19 1.691 -8.979 -1.665 1.00 0.00 C ATOM 271 CG LYS A 19 0.555 -10.018 -1.469 1.00 0.00 C ATOM 272 CD LYS A 19 0.919 -11.217 -0.569 1.00 0.00 C ATOM 273 CE LYS A 19 1.934 -12.196 -1.192 1.00 0.00 C ATOM 274 NZ LYS A 19 2.193 -13.341 -0.302 1.00 0.00 N ATOM 0 H LYS A 19 -0.691 -7.206 -2.158 1.00 0.00 H new ATOM 0 HA LYS A 19 2.245 -7.082 -2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.523 -9.477 -2.163 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.045 -8.674 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.311 -9.512 -1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.254 -10.394 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.325 -10.841 0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.008 -11.763 -0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.555 -12.555 -2.149 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.868 -11.673 -1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.880 -13.981 -0.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.577 -12.998 0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.305 -13.853 -0.128 1.00 0.00 H new ATOM 288 N ASP A 20 0.657 -6.874 -4.728 1.00 0.00 N ATOM 289 CA ASP A 20 0.149 -6.979 -6.121 1.00 0.00 C ATOM 290 C ASP A 20 0.688 -5.763 -6.916 1.00 0.00 C ATOM 291 O ASP A 20 0.425 -4.612 -6.552 1.00 0.00 O ATOM 292 CB ASP A 20 -1.407 -6.977 -6.148 1.00 0.00 C ATOM 293 CG ASP A 20 -2.077 -8.223 -5.549 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.216 -9.240 -6.262 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.456 -8.187 -4.357 1.00 0.00 O ATOM 0 H ASP A 20 0.698 -5.916 -4.381 1.00 0.00 H new ATOM 0 HA ASP A 20 0.488 -7.915 -6.565 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.762 -6.099 -5.608 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.736 -6.870 -7.182 1.00 0.00 H new ATOM 300 N GLU A 21 1.406 -6.014 -8.028 1.00 0.00 N ATOM 301 CA GLU A 21 2.020 -4.946 -8.862 1.00 0.00 C ATOM 302 C GLU A 21 0.974 -3.964 -9.476 1.00 0.00 C ATOM 303 O GLU A 21 -0.004 -4.384 -10.104 1.00 0.00 O ATOM 304 CB GLU A 21 2.929 -5.587 -9.945 1.00 0.00 C ATOM 305 CG GLU A 21 2.279 -6.506 -11.008 1.00 0.00 C ATOM 306 CD GLU A 21 3.300 -7.040 -12.015 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.584 -6.344 -13.015 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.826 -8.157 -11.811 1.00 0.00 O ATOM 0 H GLU A 21 1.580 -6.956 -8.378 1.00 0.00 H new ATOM 0 HA GLU A 21 2.634 -4.327 -8.207 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.437 -4.779 -10.472 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.697 -6.166 -9.432 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.790 -7.344 -10.511 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.504 -5.953 -11.538 1.00 0.00 H new ATOM 315 N CYS A 22 1.178 -2.662 -9.214 1.00 0.00 N ATOM 316 CA CYS A 22 0.160 -1.611 -9.466 1.00 0.00 C ATOM 317 C CYS A 22 0.847 -0.311 -9.980 1.00 0.00 C ATOM 318 O CYS A 22 1.845 0.097 -9.373 1.00 0.00 O ATOM 319 CB CYS A 22 -0.613 -1.334 -8.165 1.00 0.00 C ATOM 320 SG CYS A 22 -2.086 -0.386 -8.549 1.00 0.00 S ATOM 0 H CYS A 22 2.049 -2.302 -8.823 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.537 -1.953 -10.231 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.885 -2.273 -7.682 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.015 -0.785 -7.464 1.00 0.00 H new ATOM 325 N PRO A 23 0.377 0.389 -11.056 1.00 0.00 N ATOM 326 CA PRO A 23 1.110 1.541 -11.641 1.00 0.00 C ATOM 327 C PRO A 23 0.991 2.883 -10.828 1.00 0.00 C ATOM 328 O PRO A 23 0.145 2.961 -9.928 1.00 0.00 O ATOM 329 CB PRO A 23 0.479 1.616 -13.046 1.00 0.00 C ATOM 330 CG PRO A 23 -0.957 1.134 -12.875 1.00 0.00 C ATOM 331 CD PRO A 23 -0.895 0.097 -11.753 1.00 0.00 C ATOM 0 HA PRO A 23 2.191 1.402 -11.640 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.507 2.634 -13.435 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.022 0.989 -13.754 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.622 1.958 -12.615 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.339 0.696 -13.797 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.747 0.188 -11.080 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.908 -0.919 -12.149 1.00 0.00 H new ATOM 339 N PRO A 24 1.783 3.958 -11.127 1.00 0.00 N ATOM 340 CA PRO A 24 1.673 5.285 -10.458 1.00 0.00 C ATOM 341 C PRO A 24 0.254 5.917 -10.371 1.00 0.00 C ATOM 342 O PRO A 24 -0.450 6.011 -11.383 1.00 0.00 O ATOM 343 CB PRO A 24 2.603 6.162 -11.324 1.00 0.00 C ATOM 344 CG PRO A 24 3.651 5.215 -11.896 1.00 0.00 C ATOM 345 CD PRO A 24 2.924 3.886 -12.065 1.00 0.00 C ATOM 0 HA PRO A 24 1.934 5.192 -9.404 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.046 6.656 -12.120 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.069 6.946 -10.727 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.036 5.579 -12.849 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.504 5.117 -11.224 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.584 3.749 -13.092 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.577 3.045 -11.830 1.00 0.00 H new ATOM 353 N GLY A 25 -0.161 6.300 -9.149 1.00 0.00 N ATOM 354 CA GLY A 25 -1.539 6.792 -8.897 1.00 0.00 C ATOM 355 C GLY A 25 -2.578 5.719 -8.491 1.00 0.00 C ATOM 356 O GLY A 25 -3.299 5.907 -7.507 1.00 0.00 O ATOM 0 H GLY A 25 0.432 6.280 -8.320 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.497 7.545 -8.110 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.895 7.292 -9.797 1.00 0.00 H new ATOM 360 N GLN A 26 -2.667 4.619 -9.265 1.00 0.00 N ATOM 361 CA GLN A 26 -3.701 3.558 -9.090 1.00 0.00 C ATOM 362 C GLN A 26 -3.641 2.683 -7.798 1.00 0.00 C ATOM 363 O GLN A 26 -4.629 1.990 -7.546 1.00 0.00 O ATOM 364 CB GLN A 26 -3.683 2.663 -10.366 1.00 0.00 C ATOM 365 CG GLN A 26 -4.258 3.374 -11.622 1.00 0.00 C ATOM 366 CD GLN A 26 -4.305 2.537 -12.909 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.653 2.855 -13.902 1.00 0.00 O ATOM 368 NE2 GLN A 26 -5.080 1.468 -12.943 1.00 0.00 N ATOM 0 H GLN A 26 -2.024 4.433 -10.035 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.641 4.093 -8.953 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.658 2.353 -10.570 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.258 1.757 -10.174 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.270 3.709 -11.394 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.662 4.266 -11.814 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.621 1.204 -12.120 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.138 0.907 -13.793 1.00 0.00 H new ATOM 377 N CYS A 27 -2.581 2.716 -6.955 1.00 0.00 N ATOM 378 CA CYS A 27 -2.612 2.039 -5.629 1.00 0.00 C ATOM 379 C CYS A 27 -3.412 2.885 -4.596 1.00 0.00 C ATOM 380 O CYS A 27 -2.988 3.971 -4.183 1.00 0.00 O ATOM 381 CB CYS A 27 -1.188 1.739 -5.138 1.00 0.00 C ATOM 382 SG CYS A 27 -1.272 0.839 -3.574 1.00 0.00 S ATOM 0 H CYS A 27 -1.705 3.196 -7.162 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.128 1.085 -5.739 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.651 1.150 -5.881 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.633 2.668 -5.007 1.00 0.00 H new ATOM 387 N ARG A 28 -4.588 2.356 -4.223 1.00 0.00 N ATOM 388 CA ARG A 28 -5.591 3.057 -3.379 1.00 0.00 C ATOM 389 C ARG A 28 -5.638 2.426 -1.960 1.00 0.00 C ATOM 390 O ARG A 28 -5.476 1.213 -1.795 1.00 0.00 O ATOM 391 CB ARG A 28 -6.980 2.940 -4.063 1.00 0.00 C ATOM 392 CG ARG A 28 -7.150 3.577 -5.460 1.00 0.00 C ATOM 393 CD ARG A 28 -6.913 5.097 -5.516 1.00 0.00 C ATOM 394 NE ARG A 28 -6.980 5.552 -6.920 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.820 6.828 -7.320 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.663 7.853 -6.485 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.824 7.079 -8.616 1.00 0.00 N ATOM 0 H ARG A 28 -4.880 1.418 -4.498 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.316 4.106 -3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.225 1.881 -4.146 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.719 3.387 -3.399 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.460 3.091 -6.150 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.158 3.368 -5.817 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.662 5.615 -4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.940 5.341 -5.089 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.160 4.850 -7.637 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.659 7.694 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.546 8.797 -6.853 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.946 6.317 -9.283 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.705 8.035 -8.951 1.00 0.00 H new ATOM 411 N PHE A 29 -5.852 3.273 -0.937 1.00 0.00 N ATOM 412 CA PHE A 29 -5.625 2.898 0.486 1.00 0.00 C ATOM 413 C PHE A 29 -6.955 3.066 1.291 1.00 0.00 C ATOM 414 O PHE A 29 -7.292 4.208 1.624 1.00 0.00 O ATOM 415 CB PHE A 29 -4.466 3.765 1.077 1.00 0.00 C ATOM 416 CG PHE A 29 -3.043 3.294 0.711 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.541 3.462 -0.586 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.249 2.655 1.671 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.294 2.950 -0.930 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.993 2.160 1.329 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.528 2.290 0.025 1.00 0.00 C ATOM 0 H PHE A 29 -6.184 4.229 -1.062 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.326 1.852 0.558 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.591 4.792 0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.560 3.777 2.163 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.126 3.992 -1.323 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.612 2.545 2.682 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.921 3.065 -1.937 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.381 1.676 2.076 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.432 1.877 -0.247 1.00 0.00 H new ATOM 431 N PRO A 30 -7.709 1.988 1.674 1.00 0.00 N ATOM 432 CA PRO A 30 -8.891 2.095 2.574 1.00 0.00 C ATOM 433 C PRO A 30 -8.632 2.620 4.020 1.00 0.00 C ATOM 434 O PRO A 30 -7.492 2.710 4.489 1.00 0.00 O ATOM 435 CB PRO A 30 -9.408 0.642 2.623 1.00 0.00 C ATOM 436 CG PRO A 30 -8.913 -0.029 1.353 1.00 0.00 C ATOM 437 CD PRO A 30 -7.568 0.640 1.086 1.00 0.00 C ATOM 0 HA PRO A 30 -9.581 2.843 2.183 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.034 0.126 3.507 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.496 0.618 2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.805 -1.105 1.486 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.606 0.122 0.525 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.750 0.088 1.548 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.354 0.692 0.018 1.00 0.00 H new ATOM 445 N ARG A 31 -9.740 2.910 4.724 1.00 0.00 N ATOM 446 CA ARG A 31 -9.730 3.300 6.156 1.00 0.00 C ATOM 447 C ARG A 31 -9.706 2.053 7.103 1.00 0.00 C ATOM 448 O ARG A 31 -10.014 0.919 6.709 1.00 0.00 O ATOM 449 CB ARG A 31 -10.974 4.194 6.441 1.00 0.00 C ATOM 450 CG ARG A 31 -10.955 5.595 5.778 1.00 0.00 C ATOM 451 CD ARG A 31 -12.187 6.473 6.082 1.00 0.00 C ATOM 452 NE ARG A 31 -12.216 6.996 7.475 1.00 0.00 N ATOM 453 CZ ARG A 31 -13.009 6.532 8.463 1.00 0.00 C ATOM 454 NH1 ARG A 31 -13.873 5.529 8.323 1.00 0.00 N ATOM 455 NH2 ARG A 31 -12.920 7.108 9.648 1.00 0.00 N ATOM 0 H ARG A 31 -10.676 2.882 4.319 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.818 3.861 6.361 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.865 3.664 6.105 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -11.068 4.323 7.519 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.060 6.124 6.105 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.874 5.469 4.698 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -12.205 7.313 5.387 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -13.091 5.891 5.902 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.587 7.766 7.701 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.967 5.058 7.423 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.441 5.231 9.116 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.267 7.878 9.793 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.504 6.783 10.418 1.00 0.00 H new ATOM 469 N GLY A 32 -9.331 2.297 8.375 1.00 0.00 N ATOM 470 CA GLY A 32 -9.462 1.297 9.461 1.00 0.00 C ATOM 471 C GLY A 32 -8.422 0.165 9.394 1.00 0.00 C ATOM 472 O GLY A 32 -7.228 0.404 9.596 1.00 0.00 O ATOM 0 H GLY A 32 -8.932 3.185 8.680 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.371 1.804 10.422 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.461 0.862 9.423 1.00 0.00 H new ATOM 476 N ASP A 33 -8.900 -1.054 9.091 1.00 0.00 N ATOM 477 CA ASP A 33 -8.018 -2.211 8.788 1.00 0.00 C ATOM 478 C ASP A 33 -8.588 -2.968 7.549 1.00 0.00 C ATOM 479 O ASP A 33 -9.126 -4.075 7.665 1.00 0.00 O ATOM 480 CB ASP A 33 -7.860 -3.078 10.072 1.00 0.00 C ATOM 481 CG ASP A 33 -6.776 -4.161 9.976 1.00 0.00 C ATOM 482 OD1 ASP A 33 -5.581 -3.837 10.157 1.00 0.00 O ATOM 483 OD2 ASP A 33 -7.115 -5.337 9.718 1.00 0.00 O ATOM 0 H ASP A 33 -9.896 -1.271 9.047 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.010 -1.901 8.513 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.629 -2.423 10.912 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.815 -3.555 10.293 1.00 0.00 H new ATOM 488 N ALA A 34 -8.419 -2.368 6.354 1.00 0.00 N ATOM 489 CA ALA A 34 -8.625 -3.054 5.055 1.00 0.00 C ATOM 490 C ALA A 34 -7.417 -2.719 4.140 1.00 0.00 C ATOM 491 O ALA A 34 -7.008 -1.561 3.988 1.00 0.00 O ATOM 492 CB ALA A 34 -9.965 -2.644 4.420 1.00 0.00 C ATOM 0 H ALA A 34 -8.135 -1.393 6.258 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.678 -4.133 5.200 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.090 -3.162 3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -10.782 -2.912 5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.973 -1.567 4.251 1.00 0.00 H new ATOM 498 N ASP A 35 -6.839 -3.777 3.550 1.00 0.00 N ATOM 499 CA ASP A 35 -5.508 -3.715 2.881 1.00 0.00 C ATOM 500 C ASP A 35 -5.520 -2.955 1.504 1.00 0.00 C ATOM 501 O ASP A 35 -6.575 -2.932 0.857 1.00 0.00 O ATOM 502 CB ASP A 35 -4.948 -5.152 2.689 1.00 0.00 C ATOM 503 CG ASP A 35 -4.565 -5.885 3.984 1.00 0.00 C ATOM 504 OD1 ASP A 35 -3.451 -5.653 4.503 1.00 0.00 O ATOM 505 OD2 ASP A 35 -5.378 -6.693 4.485 1.00 0.00 O ATOM 0 H ASP A 35 -7.270 -4.701 3.517 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.861 -3.136 3.540 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.693 -5.747 2.161 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.069 -5.099 2.047 1.00 0.00 H new ATOM 510 N PRO A 36 -4.399 -2.344 1.001 1.00 0.00 N ATOM 511 CA PRO A 36 -4.397 -1.549 -0.258 1.00 0.00 C ATOM 512 C PRO A 36 -4.741 -2.347 -1.548 1.00 0.00 C ATOM 513 O PRO A 36 -4.191 -3.426 -1.790 1.00 0.00 O ATOM 514 CB PRO A 36 -2.971 -0.965 -0.322 1.00 0.00 C ATOM 515 CG PRO A 36 -2.452 -1.017 1.111 1.00 0.00 C ATOM 516 CD PRO A 36 -3.112 -2.246 1.723 1.00 0.00 C ATOM 0 HA PRO A 36 -5.186 -0.798 -0.230 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.337 -1.546 -0.992 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.981 0.057 -0.700 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.365 -1.099 1.135 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.715 -0.113 1.660 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.504 -3.140 1.582 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.262 -2.128 2.796 1.00 0.00 H new ATOM 524 N TYR A 37 -5.659 -1.792 -2.354 1.00 0.00 N ATOM 525 CA TYR A 37 -6.141 -2.426 -3.611 1.00 0.00 C ATOM 526 C TYR A 37 -5.639 -1.619 -4.841 1.00 0.00 C ATOM 527 O TYR A 37 -5.663 -0.384 -4.845 1.00 0.00 O ATOM 528 CB TYR A 37 -7.694 -2.573 -3.588 1.00 0.00 C ATOM 529 CG TYR A 37 -8.542 -1.281 -3.576 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.845 -0.648 -2.367 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.949 -0.694 -4.779 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.532 0.562 -2.361 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.637 0.515 -4.772 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.938 1.139 -3.562 1.00 0.00 C ATOM 535 OH TYR A 37 -10.580 2.350 -3.557 1.00 0.00 O ATOM 0 H TYR A 37 -6.094 -0.890 -2.161 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.729 -3.432 -3.692 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.988 -3.158 -4.460 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.962 -3.157 -2.708 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.544 -1.100 -1.433 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.728 -1.182 -5.717 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.751 1.054 -1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.938 0.970 -5.704 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.794 2.611 -4.477 1.00 0.00 H new ATOM 545 N CYS A 38 -5.261 -2.333 -5.915 1.00 0.00 N ATOM 546 CA CYS A 38 -4.971 -1.701 -7.227 1.00 0.00 C ATOM 547 C CYS A 38 -6.286 -1.399 -8.003 1.00 0.00 C ATOM 548 O CYS A 38 -7.242 -2.184 -7.961 1.00 0.00 O ATOM 549 CB CYS A 38 -4.044 -2.624 -8.036 1.00 0.00 C ATOM 550 SG CYS A 38 -3.350 -1.672 -9.391 1.00 0.00 S ATOM 0 H CYS A 38 -5.147 -3.347 -5.907 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.469 -0.747 -7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.250 -3.017 -7.401 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.599 -3.481 -8.418 1.00 0.00 H new ATOM 555 N GLU A 39 -6.331 -0.250 -8.705 1.00 0.00 N ATOM 556 CA GLU A 39 -7.579 0.256 -9.336 1.00 0.00 C ATOM 557 C GLU A 39 -7.872 -0.475 -10.671 1.00 0.00 C ATOM 558 O GLU A 39 -6.995 -0.528 -11.562 1.00 0.00 O ATOM 559 CB GLU A 39 -7.460 1.794 -9.496 1.00 0.00 C ATOM 560 CG GLU A 39 -8.757 2.507 -9.932 1.00 0.00 C ATOM 561 CD GLU A 39 -8.609 4.029 -9.967 1.00 0.00 C ATOM 562 OE1 GLU A 39 -7.954 4.555 -10.894 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.147 4.708 -9.065 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.996 -1.001 -10.823 1.00 0.00 O ATOM 0 H GLU A 39 -5.520 0.350 -8.853 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.437 0.044 -8.698 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.131 2.218 -8.547 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.682 2.009 -10.228 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.048 2.151 -10.920 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.562 2.240 -9.247 1.00 0.00 H new TER 571 GLU A 39