USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 261 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0216 X(o=-0.022,f=-0.021) USER MOD Single : A 17 THR OG1 : rot -41:sc= 0.957 USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0182) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 73:sc= 1 USER MOD Single : A 32 GLN : amide:sc=-0.00071 K(o=-0.00071,f=-1.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.854 K(o=-0.85,f=-1.6) USER MOD Single : A 36 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.022) USER MOD Single : A 38 HIS : no HD1:sc= -0.306 X(o=-0.31,f=-0.019) USER MOD Single : A 40 LYS NZ :NH3+ 168:sc=0.000824 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.1 K(o=-3.1,f=-0.84) USER MOD Single : A 42 THR OG1 : rot 64:sc= 0.179 USER MOD Single : A 46 ASN : amide:sc= -2.21! X(o=-2.2!,f=-2.1) USER MOD Single : A 47 THR OG1 : rot 77:sc= 0.09 USER MOD ----------------------------------------------------------------- ATOM 53 N ASP A 5 12.819 -18.922 3.040 1.00 0.00 N ATOM 54 CA ASP A 5 13.110 -17.603 3.518 1.00 0.00 C ATOM 55 C ASP A 5 11.797 -16.868 3.627 1.00 0.00 C ATOM 56 O ASP A 5 10.824 -17.388 4.164 1.00 0.00 O ATOM 57 CB ASP A 5 14.029 -16.817 2.578 1.00 0.00 C ATOM 58 CG ASP A 5 14.709 -15.650 3.283 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.470 -15.906 4.250 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.471 -14.485 2.859 1.00 0.00 O ATOM 0 HA ASP A 5 13.627 -17.690 4.474 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.788 -17.486 2.171 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.449 -16.442 1.735 1.00 0.00 H new ATOM 65 N GLY A 6 11.762 -15.634 3.111 1.00 0.00 N ATOM 66 CA GLY A 6 10.550 -14.852 3.176 1.00 0.00 C ATOM 67 C GLY A 6 10.699 -13.713 2.210 1.00 0.00 C ATOM 68 O GLY A 6 9.725 -13.246 1.636 1.00 0.00 O ATOM 0 H GLY A 6 12.549 -15.173 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.685 -15.463 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.388 -14.479 4.187 1.00 0.00 H new ATOM 72 N THR A 7 11.953 -13.235 2.021 1.00 0.00 N ATOM 73 CA THR A 7 12.184 -12.136 1.096 1.00 0.00 C ATOM 74 C THR A 7 12.701 -12.745 -0.163 1.00 0.00 C ATOM 75 O THR A 7 12.427 -12.276 -1.261 1.00 0.00 O ATOM 76 CB THR A 7 13.209 -11.140 1.592 1.00 0.00 C ATOM 77 OG1 THR A 7 12.706 -10.451 2.732 1.00 0.00 O ATOM 78 CG2 THR A 7 13.517 -10.147 0.466 1.00 0.00 C ATOM 0 H THR A 7 12.787 -13.591 2.488 1.00 0.00 H new ATOM 0 HA THR A 7 11.249 -11.590 0.967 1.00 0.00 H new ATOM 0 HB THR A 7 14.122 -11.661 1.880 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.376 -9.809 3.048 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.255 -9.423 0.811 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.912 -10.685 -0.396 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.603 -9.626 0.181 1.00 0.00 H new ATOM 86 N TRP A 8 13.469 -13.816 -0.009 1.00 0.00 N ATOM 87 CA TRP A 8 14.023 -14.500 -1.137 1.00 0.00 C ATOM 88 C TRP A 8 12.862 -15.032 -1.978 1.00 0.00 C ATOM 89 O TRP A 8 12.924 -15.045 -3.202 1.00 0.00 O ATOM 90 CB TRP A 8 14.905 -15.686 -0.707 1.00 0.00 C ATOM 91 CG TRP A 8 14.721 -16.916 -1.550 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.463 -17.339 -2.604 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.674 -17.898 -1.375 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.958 -18.498 -3.096 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.855 -18.855 -2.347 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.648 -18.001 -0.486 1.00 0.00 C ATOM 97 CZ2 TRP A 8 13.024 -19.924 -2.454 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.801 -19.079 -0.585 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.988 -20.031 -1.563 1.00 0.00 C ATOM 0 H TRP A 8 13.715 -14.220 0.895 1.00 0.00 H new ATOM 0 HA TRP A 8 14.646 -13.804 -1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.951 -15.382 -0.748 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.685 -15.933 0.332 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.330 -16.827 -2.995 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.332 -19.020 -3.889 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.503 -17.253 0.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.175 -20.670 -3.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.981 -19.181 0.111 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.311 -20.870 -1.628 1.00 0.00 H new ATOM 110 N VAL A 9 11.788 -15.479 -1.310 1.00 0.00 N ATOM 111 CA VAL A 9 10.645 -16.018 -2.028 1.00 0.00 C ATOM 112 C VAL A 9 9.952 -14.883 -2.745 1.00 0.00 C ATOM 113 O VAL A 9 9.273 -15.094 -3.747 1.00 0.00 O ATOM 114 CB VAL A 9 9.646 -16.680 -1.133 1.00 0.00 C ATOM 115 CG1 VAL A 9 9.048 -15.617 -0.202 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.600 -17.351 -2.006 1.00 0.00 C ATOM 0 H VAL A 9 11.696 -15.475 -0.294 1.00 0.00 H new ATOM 0 HA VAL A 9 11.024 -16.774 -2.716 1.00 0.00 H new ATOM 0 HB VAL A 9 10.100 -17.447 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.316 -16.082 0.459 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.842 -15.168 0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.560 -14.845 -0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.859 -17.841 -1.374 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.109 -16.601 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.080 -18.092 -2.645 1.00 0.00 H new ATOM 126 N LYS A 10 10.111 -13.652 -2.242 1.00 0.00 N ATOM 127 CA LYS A 10 9.469 -12.523 -2.887 1.00 0.00 C ATOM 128 C LYS A 10 10.071 -12.398 -4.261 1.00 0.00 C ATOM 129 O LYS A 10 9.459 -11.859 -5.169 1.00 0.00 O ATOM 130 CB LYS A 10 9.678 -11.185 -2.152 1.00 0.00 C ATOM 131 CG LYS A 10 8.985 -11.149 -0.791 1.00 0.00 C ATOM 132 CD LYS A 10 7.459 -11.102 -0.909 1.00 0.00 C ATOM 133 CE LYS A 10 6.771 -10.969 0.451 1.00 0.00 C ATOM 134 NZ LYS A 10 5.301 -10.931 0.283 1.00 0.00 N ATOM 0 H LYS A 10 10.663 -13.426 -1.415 1.00 0.00 H new ATOM 0 HA LYS A 10 8.396 -12.713 -2.897 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.746 -11.012 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.299 -10.372 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.274 -12.029 -0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.330 -10.277 -0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.172 -10.262 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.108 -12.008 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.049 -11.807 1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.110 -10.061 0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.847 -10.841 1.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.040 -10.117 -0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.981 -11.809 -0.174 1.00 0.00 H new ATOM 148 N CYS A 11 11.309 -12.906 -4.423 1.00 0.00 N ATOM 149 CA CYS A 11 11.962 -12.842 -5.708 1.00 0.00 C ATOM 150 C CYS A 11 11.318 -13.880 -6.571 1.00 0.00 C ATOM 151 O CYS A 11 11.047 -13.649 -7.746 1.00 0.00 O ATOM 152 CB CYS A 11 13.474 -13.151 -5.636 1.00 0.00 C ATOM 153 SG CYS A 11 14.075 -13.915 -7.170 1.00 0.00 S ATOM 0 H CYS A 11 11.853 -13.353 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 11 11.859 -11.829 -6.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.025 -12.230 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.670 -13.817 -4.796 1.00 0.00 H new ATOM 158 N ARG A 12 11.065 -15.062 -5.984 1.00 0.00 N ATOM 159 CA ARG A 12 10.449 -16.123 -6.716 1.00 0.00 C ATOM 160 C ARG A 12 9.151 -15.607 -7.241 1.00 0.00 C ATOM 161 O ARG A 12 8.810 -15.811 -8.395 1.00 0.00 O ATOM 162 CB ARG A 12 10.134 -17.328 -5.838 1.00 0.00 C ATOM 163 CG ARG A 12 11.372 -17.971 -5.266 1.00 0.00 C ATOM 164 CD ARG A 12 11.994 -18.972 -6.220 1.00 0.00 C ATOM 165 NE ARG A 12 13.118 -19.637 -5.522 1.00 0.00 N ATOM 166 CZ ARG A 12 13.589 -20.844 -5.967 1.00 0.00 C ATOM 167 NH1 ARG A 12 13.009 -21.449 -7.044 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.634 -21.446 -5.329 1.00 0.00 N ATOM 0 H ARG A 12 11.284 -15.282 -5.012 1.00 0.00 H new ATOM 0 HA ARG A 12 11.136 -16.440 -7.500 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.481 -17.017 -5.022 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.584 -18.065 -6.423 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.103 -17.198 -5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.120 -18.472 -4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.254 -19.707 -6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.349 -18.470 -7.120 1.00 0.00 H new ATOM 0 HE ARG A 12 13.543 -19.195 -4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.224 -21.002 -7.518 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.360 -22.348 -7.375 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.065 -20.997 -4.521 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.985 -22.345 -5.660 1.00 0.00 H new ATOM 182 N HIS A 13 8.413 -14.920 -6.380 1.00 0.00 N ATOM 183 CA HIS A 13 7.123 -14.383 -6.775 1.00 0.00 C ATOM 184 C HIS A 13 7.353 -13.231 -7.742 1.00 0.00 C ATOM 185 O HIS A 13 6.617 -13.063 -8.708 1.00 0.00 O ATOM 186 CB HIS A 13 6.315 -13.849 -5.587 1.00 0.00 C ATOM 187 CG HIS A 13 5.112 -13.057 -5.990 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.982 -13.706 -6.483 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.912 -11.713 -5.960 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.131 -12.725 -6.735 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.643 -11.511 -6.438 1.00 0.00 N ATOM 0 H HIS A 13 8.683 -14.724 -5.416 1.00 0.00 H new ATOM 0 HA HIS A 13 6.557 -15.196 -7.230 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.997 -14.688 -4.968 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.961 -13.224 -4.970 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.610 -10.959 -5.628 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.139 -12.878 -7.133 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.174 -10.612 -6.549 1.00 0.00 H new ATOM 199 N ASP A 14 8.383 -12.420 -7.481 1.00 0.00 N ATOM 200 CA ASP A 14 8.661 -11.272 -8.346 1.00 0.00 C ATOM 201 C ASP A 14 8.899 -11.771 -9.761 1.00 0.00 C ATOM 202 O ASP A 14 8.271 -11.307 -10.697 1.00 0.00 O ATOM 203 CB ASP A 14 9.912 -10.482 -7.913 1.00 0.00 C ATOM 204 CG ASP A 14 10.002 -9.129 -8.606 1.00 0.00 C ATOM 205 OD1 ASP A 14 10.633 -9.063 -9.693 1.00 0.00 O ATOM 206 OD2 ASP A 14 9.442 -8.146 -8.056 1.00 0.00 O ATOM 0 H ASP A 14 9.024 -12.533 -6.696 1.00 0.00 H new ATOM 0 HA ASP A 14 7.799 -10.608 -8.280 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.892 -10.335 -6.833 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.805 -11.065 -8.139 1.00 0.00 H new ATOM 211 N CYS A 15 9.813 -12.737 -9.926 1.00 0.00 N ATOM 212 CA CYS A 15 10.102 -13.239 -11.264 1.00 0.00 C ATOM 213 C CYS A 15 8.925 -14.035 -11.715 1.00 0.00 C ATOM 214 O CYS A 15 8.677 -14.162 -12.901 1.00 0.00 O ATOM 215 CB CYS A 15 11.353 -14.158 -11.327 1.00 0.00 C ATOM 216 SG CYS A 15 12.888 -13.232 -10.982 1.00 0.00 S ATOM 0 H CYS A 15 10.347 -13.171 -9.173 1.00 0.00 H new ATOM 0 HA CYS A 15 10.304 -12.376 -11.899 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.246 -14.968 -10.605 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.418 -14.617 -12.314 1.00 0.00 H new ATOM 221 N PHE A 16 8.176 -14.595 -10.765 1.00 0.00 N ATOM 222 CA PHE A 16 7.026 -15.391 -11.121 1.00 0.00 C ATOM 223 C PHE A 16 6.053 -14.509 -11.843 1.00 0.00 C ATOM 224 O PHE A 16 5.552 -14.862 -12.892 1.00 0.00 O ATOM 225 CB PHE A 16 6.314 -15.974 -9.928 1.00 0.00 C ATOM 226 CG PHE A 16 5.168 -16.823 -10.286 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.346 -17.941 -11.069 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.906 -16.514 -9.838 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.280 -18.737 -11.393 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.840 -17.312 -10.167 1.00 0.00 C ATOM 231 CZ PHE A 16 3.028 -18.422 -10.943 1.00 0.00 C ATOM 0 H PHE A 16 8.349 -14.509 -9.763 1.00 0.00 H new ATOM 0 HA PHE A 16 7.383 -16.219 -11.733 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.022 -16.561 -9.343 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.969 -15.162 -9.288 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.332 -18.192 -11.430 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.753 -15.639 -9.224 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.428 -19.615 -12.005 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.851 -17.063 -9.813 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.188 -19.050 -11.200 1.00 0.00 H new ATOM 241 N THR A 17 5.768 -13.334 -11.275 1.00 0.00 N ATOM 242 CA THR A 17 4.820 -12.432 -11.910 1.00 0.00 C ATOM 243 C THR A 17 5.386 -12.033 -13.247 1.00 0.00 C ATOM 244 O THR A 17 4.657 -11.902 -14.223 1.00 0.00 O ATOM 245 CB THR A 17 4.565 -11.177 -11.117 1.00 0.00 C ATOM 246 OG1 THR A 17 5.787 -10.479 -10.885 1.00 0.00 O ATOM 247 CG2 THR A 17 3.920 -11.566 -9.790 1.00 0.00 C ATOM 0 H THR A 17 6.170 -12.997 -10.401 1.00 0.00 H new ATOM 0 HA THR A 17 3.870 -12.961 -11.993 1.00 0.00 H new ATOM 0 HB THR A 17 3.900 -10.517 -11.674 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.495 -11.122 -10.671 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.728 -10.669 -9.202 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.980 -12.083 -9.980 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.591 -12.224 -9.238 1.00 0.00 H new ATOM 255 N LYS A 18 6.710 -11.828 -13.307 1.00 0.00 N ATOM 256 CA LYS A 18 7.335 -11.447 -14.565 1.00 0.00 C ATOM 257 C LYS A 18 7.189 -12.608 -15.510 1.00 0.00 C ATOM 258 O LYS A 18 7.109 -12.432 -16.724 1.00 0.00 O ATOM 259 CB LYS A 18 8.836 -11.137 -14.435 1.00 0.00 C ATOM 260 CG LYS A 18 9.101 -9.714 -13.960 1.00 0.00 C ATOM 261 CD LYS A 18 8.020 -9.204 -13.018 1.00 0.00 C ATOM 262 CE LYS A 18 8.472 -8.006 -12.201 1.00 0.00 C ATOM 263 NZ LYS A 18 8.784 -6.863 -13.090 1.00 0.00 N ATOM 0 H LYS A 18 7.348 -11.919 -12.516 1.00 0.00 H new ATOM 0 HA LYS A 18 6.845 -10.539 -14.915 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.289 -11.840 -13.736 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.320 -11.290 -15.400 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.066 -9.677 -13.455 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.168 -9.052 -14.824 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.138 -8.931 -13.597 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.723 -10.007 -12.344 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.691 -7.723 -11.495 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.352 -8.269 -11.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.026 -6.031 -12.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.589 -7.108 -13.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.956 -6.646 -13.680 1.00 0.00 H new ATOM 277 N TYR A 19 7.154 -13.825 -14.954 1.00 0.00 N ATOM 278 CA TYR A 19 7.034 -14.995 -15.771 1.00 0.00 C ATOM 279 C TYR A 19 5.611 -15.088 -16.244 1.00 0.00 C ATOM 280 O TYR A 19 5.351 -15.297 -17.422 1.00 0.00 O ATOM 281 CB TYR A 19 7.360 -16.270 -15.019 1.00 0.00 C ATOM 282 CG TYR A 19 6.691 -17.465 -15.566 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.131 -18.038 -16.734 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.615 -18.011 -14.917 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.504 -19.143 -17.242 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.988 -19.114 -15.424 1.00 0.00 C ATOM 287 CZ TYR A 19 5.432 -19.681 -16.587 1.00 0.00 C ATOM 288 OH TYR A 19 4.786 -20.819 -17.108 1.00 0.00 O ATOM 0 H TYR A 19 7.208 -14.004 -13.951 1.00 0.00 H new ATOM 0 HA TYR A 19 7.743 -14.901 -16.593 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.438 -16.427 -15.037 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.073 -16.149 -13.974 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.977 -17.614 -17.255 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.260 -17.567 -13.999 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.856 -19.590 -18.160 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.141 -19.539 -14.906 1.00 0.00 H new ATOM 0 HH TYR A 19 4.045 -21.073 -16.519 1.00 0.00 H new ATOM 298 N LYS A 20 4.666 -14.948 -15.316 1.00 0.00 N ATOM 299 CA LYS A 20 3.273 -15.024 -15.676 1.00 0.00 C ATOM 300 C LYS A 20 3.017 -13.959 -16.687 1.00 0.00 C ATOM 301 O LYS A 20 2.264 -14.153 -17.631 1.00 0.00 O ATOM 302 CB LYS A 20 2.346 -14.782 -14.496 1.00 0.00 C ATOM 303 CG LYS A 20 2.566 -15.782 -13.388 1.00 0.00 C ATOM 304 CD LYS A 20 2.149 -17.203 -13.783 1.00 0.00 C ATOM 305 CE LYS A 20 0.740 -17.552 -13.312 1.00 0.00 C ATOM 306 NZ LYS A 20 0.396 -18.939 -13.696 1.00 0.00 N ATOM 0 H LYS A 20 4.847 -14.784 -14.326 1.00 0.00 H new ATOM 0 HA LYS A 20 3.072 -16.027 -16.053 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.505 -13.775 -14.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.310 -14.836 -14.832 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.619 -15.782 -13.107 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.002 -15.473 -12.508 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.202 -17.305 -14.867 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.857 -17.916 -13.361 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.674 -17.441 -12.230 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.022 -16.858 -13.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.566 -19.162 -13.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.440 -19.034 -14.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.072 -19.598 -13.259 1.00 0.00 H new ATOM 320 N SER A 21 3.654 -12.805 -16.499 1.00 0.00 N ATOM 321 CA SER A 21 3.468 -11.703 -17.433 1.00 0.00 C ATOM 322 C SER A 21 4.047 -12.135 -18.763 1.00 0.00 C ATOM 323 O SER A 21 3.615 -11.680 -19.818 1.00 0.00 O ATOM 324 CB SER A 21 4.184 -10.410 -17.005 1.00 0.00 C ATOM 325 OG SER A 21 3.599 -9.899 -15.815 1.00 0.00 O ATOM 0 H SER A 21 4.290 -12.613 -15.725 1.00 0.00 H new ATOM 0 HA SER A 21 2.401 -11.482 -17.477 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.243 -10.608 -16.843 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.117 -9.668 -17.800 1.00 0.00 H new ATOM 0 HG SER A 21 3.854 -10.464 -15.056 1.00 0.00 H new ATOM 331 N CYS A 22 5.051 -13.032 -18.719 1.00 0.00 N ATOM 332 CA CYS A 22 5.673 -13.501 -19.942 1.00 0.00 C ATOM 333 C CYS A 22 4.682 -14.397 -20.643 1.00 0.00 C ATOM 334 O CYS A 22 4.562 -14.373 -21.862 1.00 0.00 O ATOM 335 CB CYS A 22 6.955 -14.317 -19.690 1.00 0.00 C ATOM 336 SG CYS A 22 7.915 -14.551 -21.220 1.00 0.00 S ATOM 0 H CYS A 22 5.433 -13.431 -17.861 1.00 0.00 H new ATOM 0 HA CYS A 22 5.950 -12.628 -20.534 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.571 -13.808 -18.948 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.692 -15.289 -19.273 1.00 0.00 H new ATOM 463 N GLN A 32 7.091 -24.149 -26.347 1.00 0.00 N ATOM 464 CA GLN A 32 8.513 -23.950 -26.143 1.00 0.00 C ATOM 465 C GLN A 32 8.732 -22.495 -25.843 1.00 0.00 C ATOM 466 O GLN A 32 9.533 -22.140 -24.987 1.00 0.00 O ATOM 467 CB GLN A 32 9.341 -24.299 -27.370 1.00 0.00 C ATOM 468 CG GLN A 32 10.844 -24.188 -27.113 1.00 0.00 C ATOM 469 CD GLN A 32 11.577 -24.658 -28.360 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.964 -25.081 -29.334 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.931 -24.583 -28.330 1.00 0.00 N ATOM 0 HA GLN A 32 8.828 -24.604 -25.330 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.104 -25.314 -27.687 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.066 -23.636 -28.190 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.114 -23.158 -26.879 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.128 -24.795 -26.254 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.404 -24.225 -27.500 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.476 -24.885 -29.137 1.00 0.00 H new ATOM 480 N SER A 33 8.017 -21.622 -26.561 1.00 0.00 N ATOM 481 CA SER A 33 8.170 -20.195 -26.339 1.00 0.00 C ATOM 482 C SER A 33 7.752 -19.904 -24.913 1.00 0.00 C ATOM 483 O SER A 33 8.389 -19.119 -24.218 1.00 0.00 O ATOM 484 CB SER A 33 7.301 -19.339 -27.267 1.00 0.00 C ATOM 485 OG SER A 33 7.678 -19.549 -28.622 1.00 0.00 O ATOM 0 H SER A 33 7.343 -21.878 -27.283 1.00 0.00 H new ATOM 0 HA SER A 33 9.211 -19.941 -26.540 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.250 -19.593 -27.130 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.410 -18.285 -27.010 1.00 0.00 H new ATOM 0 HG SER A 33 7.116 -18.999 -29.207 1.00 0.00 H new ATOM 491 N CYS A 34 6.653 -20.546 -24.457 1.00 0.00 N ATOM 492 CA CYS A 34 6.189 -20.321 -23.094 1.00 0.00 C ATOM 493 C CYS A 34 7.189 -20.967 -22.162 1.00 0.00 C ATOM 494 O CYS A 34 7.384 -20.517 -21.038 1.00 0.00 O ATOM 495 CB CYS A 34 4.799 -20.935 -22.804 1.00 0.00 C ATOM 496 SG CYS A 34 3.514 -19.651 -22.716 1.00 0.00 S ATOM 0 H CYS A 34 6.094 -21.202 -25.003 1.00 0.00 H new ATOM 0 HA CYS A 34 6.100 -19.244 -22.949 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.546 -21.653 -23.585 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.831 -21.485 -21.864 1.00 0.00 H new ATOM 0 HG CYS A 34 2.363 -20.205 -22.474 1.00 0.00 H new ATOM 501 N HIS A 35 7.836 -22.053 -22.627 1.00 0.00 N ATOM 502 CA HIS A 35 8.813 -22.733 -21.800 1.00 0.00 C ATOM 503 C HIS A 35 9.960 -21.790 -21.596 1.00 0.00 C ATOM 504 O HIS A 35 10.546 -21.741 -20.532 1.00 0.00 O ATOM 505 CB HIS A 35 9.364 -24.011 -22.431 1.00 0.00 C ATOM 506 CG HIS A 35 10.445 -24.653 -21.623 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.157 -25.196 -20.372 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.762 -24.811 -21.914 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.319 -25.664 -19.948 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.311 -25.458 -20.837 1.00 0.00 N ATOM 0 H HIS A 35 7.695 -22.460 -23.552 1.00 0.00 H new ATOM 0 HA HIS A 35 8.318 -23.020 -20.872 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.549 -24.722 -22.564 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.751 -23.780 -23.423 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.273 -24.492 -22.811 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.457 -26.156 -18.997 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.287 -25.732 -20.729 1.00 0.00 H new ATOM 518 N GLN A 36 10.300 -21.018 -22.644 1.00 0.00 N ATOM 519 CA GLN A 36 11.402 -20.079 -22.540 1.00 0.00 C ATOM 520 C GLN A 36 11.070 -19.112 -21.450 1.00 0.00 C ATOM 521 O GLN A 36 11.932 -18.685 -20.709 1.00 0.00 O ATOM 522 CB GLN A 36 11.628 -19.277 -23.817 1.00 0.00 C ATOM 523 CG GLN A 36 12.187 -20.129 -24.949 1.00 0.00 C ATOM 524 CD GLN A 36 13.689 -20.237 -24.764 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.446 -19.394 -25.236 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.136 -21.300 -24.058 1.00 0.00 N ATOM 0 H GLN A 36 9.831 -21.033 -23.550 1.00 0.00 H new ATOM 0 HA GLN A 36 12.309 -20.652 -22.344 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.685 -18.831 -24.134 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.315 -18.457 -23.610 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.731 -21.119 -24.941 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.954 -19.679 -25.914 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.473 -21.978 -23.683 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.136 -21.424 -23.901 1.00 0.00 H new ATOM 535 N CYS A 37 9.792 -18.747 -21.347 1.00 0.00 N ATOM 536 CA CYS A 37 9.377 -17.808 -20.315 1.00 0.00 C ATOM 537 C CYS A 37 9.645 -18.446 -18.988 1.00 0.00 C ATOM 538 O CYS A 37 10.091 -17.796 -18.049 1.00 0.00 O ATOM 539 CB CYS A 37 7.884 -17.476 -20.369 1.00 0.00 C ATOM 540 SG CYS A 37 7.477 -16.440 -21.810 1.00 0.00 S ATOM 0 H CYS A 37 9.043 -19.081 -21.953 1.00 0.00 H new ATOM 0 HA CYS A 37 9.931 -16.882 -20.469 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.307 -18.400 -20.410 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.593 -16.959 -19.455 1.00 0.00 H new ATOM 545 N HIS A 38 9.376 -19.740 -18.902 1.00 0.00 N ATOM 546 CA HIS A 38 9.579 -20.456 -17.660 1.00 0.00 C ATOM 547 C HIS A 38 11.054 -20.575 -17.441 1.00 0.00 C ATOM 548 O HIS A 38 11.540 -20.471 -16.322 1.00 0.00 O ATOM 549 CB HIS A 38 8.992 -21.857 -17.683 1.00 0.00 C ATOM 550 CG HIS A 38 9.089 -22.547 -16.381 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.995 -22.571 -15.521 1.00 0.00 N ATOM 552 CD2 HIS A 38 10.138 -23.197 -15.833 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.423 -23.239 -14.472 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.706 -23.640 -14.609 1.00 0.00 N ATOM 0 H HIS A 38 9.020 -20.308 -19.671 1.00 0.00 H new ATOM 0 HA HIS A 38 9.077 -19.902 -16.867 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.945 -21.801 -17.981 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.507 -22.448 -18.440 1.00 0.00 H new ATOM 0 HD2 HIS A 38 11.116 -23.339 -16.269 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.818 -23.444 -13.601 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.251 -24.172 -13.930 1.00 0.00 H new ATOM 562 N VAL A 39 11.783 -20.808 -18.512 1.00 0.00 N ATOM 563 CA VAL A 39 13.211 -20.939 -18.412 1.00 0.00 C ATOM 564 C VAL A 39 13.762 -19.607 -17.980 1.00 0.00 C ATOM 565 O VAL A 39 14.705 -19.537 -17.193 1.00 0.00 O ATOM 566 CB VAL A 39 13.845 -21.317 -19.705 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.356 -21.178 -19.563 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.414 -22.739 -20.041 1.00 0.00 C ATOM 0 H VAL A 39 11.408 -20.909 -19.455 1.00 0.00 H new ATOM 0 HA VAL A 39 13.432 -21.732 -17.698 1.00 0.00 H new ATOM 0 HB VAL A 39 13.533 -20.668 -20.523 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.836 -21.451 -20.502 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.605 -20.146 -19.315 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.709 -21.837 -18.770 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.865 -23.042 -20.986 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.740 -23.414 -19.250 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.328 -22.779 -20.128 1.00 0.00 H new ATOM 578 N LYS A 40 13.177 -18.515 -18.500 1.00 0.00 N ATOM 579 CA LYS A 40 13.648 -17.195 -18.132 1.00 0.00 C ATOM 580 C LYS A 40 13.369 -17.035 -16.679 1.00 0.00 C ATOM 581 O LYS A 40 14.141 -16.441 -15.953 1.00 0.00 O ATOM 582 CB LYS A 40 12.942 -16.058 -18.884 1.00 0.00 C ATOM 583 CG LYS A 40 13.364 -15.980 -20.348 1.00 0.00 C ATOM 584 CD LYS A 40 12.221 -15.554 -21.260 1.00 0.00 C ATOM 585 CE LYS A 40 12.424 -14.157 -21.839 1.00 0.00 C ATOM 586 NZ LYS A 40 11.331 -13.822 -22.777 1.00 0.00 N ATOM 0 H LYS A 40 12.398 -18.530 -19.158 1.00 0.00 H new ATOM 0 HA LYS A 40 14.706 -17.127 -18.385 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.863 -16.203 -18.827 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.163 -15.110 -18.394 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.188 -15.274 -20.449 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.737 -16.953 -20.668 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.125 -16.271 -22.075 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.286 -15.580 -20.701 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.457 -13.424 -21.033 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.383 -14.107 -22.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.368 -12.808 -23.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.440 -14.377 -23.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.415 -14.045 -22.337 1.00 0.00 H new ATOM 600 N HIS A 41 12.226 -17.572 -16.239 1.00 0.00 N ATOM 601 CA HIS A 41 11.862 -17.490 -14.849 1.00 0.00 C ATOM 602 C HIS A 41 12.886 -18.254 -14.071 1.00 0.00 C ATOM 603 O HIS A 41 13.324 -17.829 -13.017 1.00 0.00 O ATOM 604 CB HIS A 41 10.508 -18.111 -14.557 1.00 0.00 C ATOM 605 CG HIS A 41 10.179 -18.171 -13.095 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.413 -19.342 -12.378 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.660 -17.216 -12.282 1.00 0.00 C ATOM 608 CE1 HIS A 41 10.024 -19.050 -11.150 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.565 -17.788 -11.043 1.00 0.00 N ATOM 0 H HIS A 41 11.553 -18.060 -16.830 1.00 0.00 H new ATOM 0 HA HIS A 41 11.813 -16.436 -14.576 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.736 -17.539 -15.072 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.484 -19.120 -14.968 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.379 -16.210 -12.557 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.069 -19.745 -10.324 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.212 -17.342 -10.196 1.00 0.00 H new ATOM 617 N THR A 42 13.279 -19.420 -14.598 1.00 0.00 N ATOM 618 CA THR A 42 14.246 -20.241 -13.927 1.00 0.00 C ATOM 619 C THR A 42 15.533 -19.442 -13.785 1.00 0.00 C ATOM 620 O THR A 42 16.135 -19.409 -12.723 1.00 0.00 O ATOM 621 CB THR A 42 14.555 -21.512 -14.689 1.00 0.00 C ATOM 622 OG1 THR A 42 13.411 -22.363 -14.699 1.00 0.00 O ATOM 623 CG2 THR A 42 15.724 -22.212 -14.027 1.00 0.00 C ATOM 0 H THR A 42 12.935 -19.798 -15.481 1.00 0.00 H new ATOM 0 HA THR A 42 13.831 -20.525 -12.960 1.00 0.00 H new ATOM 0 HB THR A 42 14.814 -21.270 -15.720 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.681 -21.924 -15.184 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.954 -23.129 -14.570 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.595 -21.556 -14.038 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.466 -22.455 -12.996 1.00 0.00 H new ATOM 631 N ASP A 43 15.964 -18.780 -14.873 1.00 0.00 N ATOM 632 CA ASP A 43 17.202 -17.997 -14.819 1.00 0.00 C ATOM 633 C ASP A 43 16.953 -16.761 -13.968 1.00 0.00 C ATOM 634 O ASP A 43 17.844 -16.284 -13.269 1.00 0.00 O ATOM 635 CB ASP A 43 17.675 -17.523 -16.203 1.00 0.00 C ATOM 636 CG ASP A 43 18.200 -18.672 -17.051 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.466 -19.762 -16.475 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.342 -18.477 -18.287 1.00 0.00 O ATOM 0 H ASP A 43 15.487 -18.772 -15.774 1.00 0.00 H new ATOM 0 HA ASP A 43 17.974 -18.644 -14.403 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.848 -17.038 -16.722 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.458 -16.775 -16.082 1.00 0.00 H new ATOM 643 N CYS A 44 15.728 -16.232 -14.027 1.00 0.00 N ATOM 644 CA CYS A 44 15.394 -15.033 -13.259 1.00 0.00 C ATOM 645 C CYS A 44 15.442 -15.403 -11.825 1.00 0.00 C ATOM 646 O CYS A 44 15.878 -14.633 -10.985 1.00 0.00 O ATOM 647 CB CYS A 44 13.969 -14.493 -13.558 1.00 0.00 C ATOM 648 SG CYS A 44 13.692 -12.848 -12.813 1.00 0.00 S ATOM 0 H CYS A 44 14.964 -16.608 -14.589 1.00 0.00 H new ATOM 0 HA CYS A 44 16.105 -14.252 -13.530 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.823 -14.432 -14.636 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.228 -15.194 -13.175 1.00 0.00 H new ATOM 653 N VAL A 45 14.989 -16.600 -11.528 1.00 0.00 N ATOM 654 CA VAL A 45 14.965 -17.056 -10.182 1.00 0.00 C ATOM 655 C VAL A 45 16.360 -17.437 -9.790 1.00 0.00 C ATOM 656 O VAL A 45 16.788 -17.181 -8.696 1.00 0.00 O ATOM 657 CB VAL A 45 14.087 -18.260 -10.006 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.679 -19.142 -8.894 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.667 -17.777 -9.697 1.00 0.00 C ATOM 0 H VAL A 45 14.634 -17.268 -12.212 1.00 0.00 H new ATOM 0 HA VAL A 45 14.569 -16.252 -9.562 1.00 0.00 H new ATOM 0 HB VAL A 45 14.039 -18.869 -10.909 1.00 0.00 H new ATOM 0 HG11 VAL A 45 14.051 -20.022 -8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.685 -19.455 -9.174 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.721 -18.575 -7.964 1.00 0.00 H new ATOM 0 HG21 VAL A 45 12.011 -18.637 -9.565 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.675 -17.183 -8.783 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.303 -17.166 -10.523 1.00 0.00 H new ATOM 669 N ASN A 46 17.075 -18.046 -10.695 1.00 0.00 N ATOM 670 CA ASN A 46 18.421 -18.479 -10.398 1.00 0.00 C ATOM 671 C ASN A 46 19.279 -17.273 -10.078 1.00 0.00 C ATOM 672 O ASN A 46 20.202 -17.361 -9.277 1.00 0.00 O ATOM 673 CB ASN A 46 19.060 -19.196 -11.559 1.00 0.00 C ATOM 674 CG ASN A 46 18.658 -20.655 -11.622 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.535 -21.323 -10.601 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.445 -21.166 -12.852 1.00 0.00 N ATOM 0 H ASN A 46 16.755 -18.255 -11.641 1.00 0.00 H new ATOM 0 HA ASN A 46 18.356 -19.164 -9.553 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.777 -18.703 -12.489 1.00 0.00 H new ATOM 0 HB3 ASN A 46 20.144 -19.123 -11.477 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.171 -22.143 -12.958 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.558 -20.576 -13.676 1.00 0.00 H new ATOM 683 N THR A 47 18.995 -16.139 -10.701 1.00 0.00 N ATOM 684 CA THR A 47 19.810 -14.958 -10.452 1.00 0.00 C ATOM 685 C THR A 47 19.159 -14.134 -9.368 1.00 0.00 C ATOM 686 O THR A 47 19.828 -13.656 -8.453 1.00 0.00 O ATOM 687 CB THR A 47 19.959 -14.075 -11.669 1.00 0.00 C ATOM 688 OG1 THR A 47 20.562 -14.808 -12.733 1.00 0.00 O ATOM 689 CG2 THR A 47 20.827 -12.867 -11.298 1.00 0.00 C ATOM 0 H THR A 47 18.230 -16.011 -11.364 1.00 0.00 H new ATOM 0 HA THR A 47 20.800 -15.312 -10.166 1.00 0.00 H new ATOM 0 HB THR A 47 18.979 -13.733 -12.001 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.896 -15.399 -13.142 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.943 -12.221 -12.168 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.349 -12.309 -10.493 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.807 -13.211 -10.969 1.00 0.00 H new ATOM 697 N GLY A 48 17.843 -13.955 -9.455 1.00 0.00 N ATOM 698 CA GLY A 48 17.149 -13.143 -8.476 1.00 0.00 C ATOM 699 C GLY A 48 17.111 -13.871 -7.144 1.00 0.00 C ATOM 700 O GLY A 48 17.283 -13.256 -6.092 1.00 0.00 O ATOM 0 H GLY A 48 17.250 -14.356 -10.182 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.652 -12.183 -8.363 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.135 -12.933 -8.816 1.00 0.00 H new ATOM 704 N CYS A 49 16.880 -15.200 -7.163 1.00 0.00 N ATOM 705 CA CYS A 49 16.790 -15.931 -5.907 1.00 0.00 C ATOM 706 C CYS A 49 17.273 -17.348 -6.138 1.00 0.00 C ATOM 707 O CYS A 49 16.500 -18.304 -6.108 1.00 0.00 O ATOM 708 CB CYS A 49 15.347 -16.004 -5.376 1.00 0.00 C ATOM 709 SG CYS A 49 14.142 -15.888 -6.733 1.00 0.00 S ATOM 0 H CYS A 49 16.758 -15.761 -8.006 1.00 0.00 H new ATOM 0 HA CYS A 49 17.400 -15.404 -5.173 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.202 -16.940 -4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.177 -15.196 -4.665 1.00 0.00 H new ATOM 714 N PRO A 50 18.564 -17.477 -6.364 1.00 0.00 N ATOM 715 CA PRO A 50 19.201 -18.779 -6.599 1.00 0.00 C ATOM 716 C PRO A 50 18.761 -19.819 -5.607 1.00 0.00 C ATOM 717 O PRO A 50 18.817 -19.531 -4.378 1.00 0.00 O ATOM 718 CB PRO A 50 20.720 -18.492 -6.441 1.00 0.00 C ATOM 719 CG PRO A 50 20.811 -17.030 -6.001 1.00 0.00 C ATOM 720 CD PRO A 50 19.511 -16.388 -6.430 1.00 0.00 C ATOM 721 OXT PRO A 50 18.359 -20.929 -6.051 1.00 0.00 O ATOM 0 HA PRO A 50 18.935 -19.181 -7.576 1.00 0.00 H new ATOM 0 HB2 PRO A 50 21.171 -19.154 -5.702 1.00 0.00 H new ATOM 0 HB3 PRO A 50 21.251 -18.654 -7.379 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.947 -16.954 -4.922 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.664 -16.534 -6.465 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.229 -15.569 -5.768 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.579 -15.975 -7.436 1.00 0.00 H new