USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 352 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 35 CYS SG : rot 128:sc= 0.646 USER MOD Set 1.2: A 38 CYS SG : rot 110:sc= -0.806 USER MOD Set 1.3: A 51 HIS : no HE2:sc= -0.0978 K(o=-0.44,f=-1.2) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.18 K(o=-0.44,f=-2.3) USER MOD Set 2.1: A 6 CYS SG : rot -170:sc= 0.434 USER MOD Set 2.2: A 9 CYS SG : rot -64:sc= 0.4 USER MOD Set 2.3: A 22 HIS : no HE2:sc= 0.225 K(o=1.1,f=0.06) USER MOD Set 2.4: A 26 HIS : no HD1:sc= 0.00735 K(o=1.1,f=-0.31) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0247 K(o=-0.025,f=-1.9!) USER MOD Single : A 10 SER OG : rot -10:sc= 0.114 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 25 THR OG1 : rot -82:sc= 0.278 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 180:sc= -0.72 (180deg=-0.72) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -140:sc= -1.2 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -72:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.245 16.611 7.731 1.00 0.00 N ATOM 57 CA LYS A 5 -0.994 16.276 8.419 1.00 0.00 C ATOM 58 C LYS A 5 -0.872 14.768 8.400 1.00 0.00 C ATOM 59 O LYS A 5 -1.781 14.076 8.872 1.00 0.00 O ATOM 60 CB LYS A 5 -0.977 16.791 9.884 1.00 0.00 C ATOM 61 CG LYS A 5 0.304 16.406 10.670 1.00 0.00 C ATOM 62 CD LYS A 5 0.375 17.052 12.072 1.00 0.00 C ATOM 63 CE LYS A 5 1.723 16.787 12.777 1.00 0.00 C ATOM 64 NZ LYS A 5 1.843 17.518 14.061 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.157 16.756 7.912 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.076 17.877 9.878 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.846 16.394 10.408 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.347 15.322 10.774 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.180 16.706 10.094 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.221 18.127 11.981 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.436 16.665 12.689 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.830 15.718 12.959 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.539 17.081 12.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.764 17.308 14.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.768 18.541 13.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.081 17.219 14.703 1.00 0.00 H new ATOM 78 N CYS A 6 0.233 14.254 7.862 1.00 0.00 N ATOM 79 CA CYS A 6 0.431 12.821 7.695 1.00 0.00 C ATOM 80 C CYS A 6 0.908 12.190 9.013 1.00 0.00 C ATOM 81 O CYS A 6 2.114 12.085 9.241 1.00 0.00 O ATOM 82 CB CYS A 6 1.433 12.559 6.570 1.00 0.00 C ATOM 83 SG CYS A 6 1.800 10.816 6.366 1.00 0.00 S ATOM 0 H CYS A 6 1.013 14.821 7.531 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.519 12.360 7.424 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.036 12.955 5.635 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.357 13.099 6.778 1.00 0.00 H new ATOM 0 HG CYS A 6 2.800 10.676 5.547 1.00 0.00 H new ATOM 88 N ASN A 7 -0.054 11.768 9.852 1.00 0.00 N ATOM 89 CA ASN A 7 0.177 11.303 11.247 1.00 0.00 C ATOM 90 C ASN A 7 1.201 10.154 11.382 1.00 0.00 C ATOM 91 O ASN A 7 1.919 10.095 12.390 1.00 0.00 O ATOM 92 CB ASN A 7 -1.167 10.873 11.908 1.00 0.00 C ATOM 93 CG ASN A 7 -1.852 9.656 11.253 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.745 9.423 10.050 1.00 0.00 O ATOM 95 ND2 ASN A 7 -2.564 8.870 12.042 1.00 0.00 N ATOM 0 H ASN A 7 -1.037 11.737 9.582 1.00 0.00 H new ATOM 0 HA ASN A 7 0.608 12.161 11.763 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.983 10.646 12.958 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.855 11.718 11.880 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.037 8.053 11.656 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.640 9.080 13.037 1.00 0.00 H new ATOM 102 N VAL A 8 1.271 9.280 10.354 1.00 0.00 N ATOM 103 CA VAL A 8 2.090 8.036 10.373 1.00 0.00 C ATOM 104 C VAL A 8 3.571 8.328 10.716 1.00 0.00 C ATOM 105 O VAL A 8 4.134 7.787 11.668 1.00 0.00 O ATOM 106 CB VAL A 8 2.006 7.299 8.975 1.00 0.00 C ATOM 107 CG1 VAL A 8 2.820 5.979 8.958 1.00 0.00 C ATOM 108 CG2 VAL A 8 0.535 7.054 8.575 1.00 0.00 C ATOM 0 H VAL A 8 0.761 9.413 9.481 1.00 0.00 H new ATOM 0 HA VAL A 8 1.682 7.392 11.152 1.00 0.00 H new ATOM 0 HB VAL A 8 2.459 7.957 8.233 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.732 5.510 7.978 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.868 6.195 9.164 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.433 5.303 9.720 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.500 6.546 7.611 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.051 6.434 9.330 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.014 8.009 8.502 1.00 0.00 H new ATOM 118 N CYS A 9 4.176 9.203 9.920 1.00 0.00 N ATOM 119 CA CYS A 9 5.575 9.654 10.106 1.00 0.00 C ATOM 120 C CYS A 9 5.632 11.009 10.828 1.00 0.00 C ATOM 121 O CYS A 9 6.651 11.363 11.421 1.00 0.00 O ATOM 122 CB CYS A 9 6.208 9.793 8.738 1.00 0.00 C ATOM 123 SG CYS A 9 5.412 11.035 7.683 1.00 0.00 S ATOM 0 H CYS A 9 3.716 9.631 9.116 1.00 0.00 H new ATOM 0 HA CYS A 9 6.108 8.924 10.716 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.259 10.054 8.860 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.175 8.827 8.234 1.00 0.00 H new ATOM 0 HG CYS A 9 4.189 10.672 7.433 1.00 0.00 H new ATOM 128 N SER A 10 4.536 11.767 10.645 1.00 0.00 N ATOM 129 CA SER A 10 4.216 13.064 11.323 1.00 0.00 C ATOM 130 C SER A 10 4.725 14.288 10.522 1.00 0.00 C ATOM 131 O SER A 10 4.824 15.400 11.063 1.00 0.00 O ATOM 132 CB SER A 10 4.690 13.101 12.808 1.00 0.00 C ATOM 133 OG SER A 10 4.160 12.002 13.541 1.00 0.00 O ATOM 0 H SER A 10 3.805 11.490 9.990 1.00 0.00 H new ATOM 0 HA SER A 10 3.128 13.131 11.345 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.779 13.077 12.846 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.375 14.037 13.271 1.00 0.00 H new ATOM 0 HG SER A 10 3.479 11.547 13.002 1.00 0.00 H new ATOM 139 N ARG A 11 5.024 14.079 9.222 1.00 0.00 N ATOM 140 CA ARG A 11 5.444 15.160 8.291 1.00 0.00 C ATOM 141 C ARG A 11 4.286 15.592 7.363 1.00 0.00 C ATOM 142 O ARG A 11 3.209 14.985 7.393 1.00 0.00 O ATOM 143 CB ARG A 11 6.694 14.696 7.499 1.00 0.00 C ATOM 144 CG ARG A 11 7.909 14.384 8.402 1.00 0.00 C ATOM 145 CD ARG A 11 8.365 15.602 9.228 1.00 0.00 C ATOM 146 NE ARG A 11 9.320 15.227 10.285 1.00 0.00 N ATOM 147 CZ ARG A 11 9.037 15.151 11.602 1.00 0.00 C ATOM 148 NH1 ARG A 11 7.798 15.354 12.048 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 9.997 14.847 12.465 1.00 0.00 N ATOM 0 H ARG A 11 4.983 13.159 8.784 1.00 0.00 H new ATOM 0 HA ARG A 11 5.712 16.046 8.867 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.441 13.806 6.923 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.971 15.471 6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.654 13.567 9.077 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.737 14.039 7.783 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.826 16.336 8.567 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.495 16.080 9.678 1.00 0.00 H new ATOM 0 HE ARG A 11 10.274 15.007 9.998 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.048 15.570 11.391 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.599 15.293 13.047 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.945 14.672 12.132 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.787 14.789 13.461 1.00 0.00 H new ATOM 163 N THR A 12 4.503 16.649 6.550 1.00 0.00 N ATOM 164 CA THR A 12 3.420 17.280 5.756 1.00 0.00 C ATOM 165 C THR A 12 3.862 17.630 4.311 1.00 0.00 C ATOM 166 O THR A 12 5.055 17.653 3.983 1.00 0.00 O ATOM 167 CB THR A 12 2.861 18.562 6.478 1.00 0.00 C ATOM 168 OG1 THR A 12 1.691 19.056 5.794 1.00 0.00 O ATOM 169 CG2 THR A 12 3.907 19.689 6.579 1.00 0.00 C ATOM 0 H THR A 12 5.417 17.085 6.425 1.00 0.00 H new ATOM 0 HA THR A 12 2.625 16.539 5.681 1.00 0.00 H new ATOM 0 HB THR A 12 2.600 18.259 7.492 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.354 19.852 6.255 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.468 20.549 7.085 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.769 19.336 7.145 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.225 19.981 5.578 1.00 0.00 H new ATOM 177 N PHE A 13 2.843 17.921 3.480 1.00 0.00 N ATOM 178 CA PHE A 13 2.968 18.201 2.033 1.00 0.00 C ATOM 179 C PHE A 13 3.448 19.635 1.724 1.00 0.00 C ATOM 180 O PHE A 13 3.796 20.411 2.624 1.00 0.00 O ATOM 181 CB PHE A 13 1.578 17.971 1.368 1.00 0.00 C ATOM 182 CG PHE A 13 0.467 18.934 1.842 1.00 0.00 C ATOM 183 CD1 PHE A 13 -0.183 18.747 3.057 1.00 0.00 C ATOM 184 CD2 PHE A 13 0.081 20.021 1.067 1.00 0.00 C ATOM 185 CE1 PHE A 13 -1.175 19.611 3.473 1.00 0.00 C ATOM 186 CE2 PHE A 13 -0.911 20.884 1.482 1.00 0.00 C ATOM 187 CZ PHE A 13 -1.542 20.678 2.687 1.00 0.00 C ATOM 0 H PHE A 13 1.878 17.970 3.806 1.00 0.00 H new ATOM 0 HA PHE A 13 3.726 17.527 1.633 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.687 18.068 0.288 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.261 16.947 1.566 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.093 17.913 3.685 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.569 20.194 0.119 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.666 19.448 4.421 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.193 21.722 0.861 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.321 21.351 3.014 1.00 0.00 H new ATOM 197 N PHE A 14 3.464 19.954 0.413 1.00 0.00 N ATOM 198 CA PHE A 14 3.783 21.289 -0.121 1.00 0.00 C ATOM 199 C PHE A 14 2.556 21.768 -0.920 1.00 0.00 C ATOM 200 O PHE A 14 2.041 22.859 -0.692 1.00 0.00 O ATOM 201 CB PHE A 14 5.039 21.225 -1.031 1.00 0.00 C ATOM 202 CG PHE A 14 6.193 20.436 -0.420 1.00 0.00 C ATOM 203 CD1 PHE A 14 6.971 20.985 0.591 1.00 0.00 C ATOM 204 CD2 PHE A 14 6.473 19.132 -0.837 1.00 0.00 C ATOM 205 CE1 PHE A 14 8.005 20.266 1.154 1.00 0.00 C ATOM 206 CE2 PHE A 14 7.505 18.416 -0.272 1.00 0.00 C ATOM 207 CZ PHE A 14 8.271 18.983 0.727 1.00 0.00 C ATOM 0 H PHE A 14 3.251 19.274 -0.317 1.00 0.00 H new ATOM 0 HA PHE A 14 4.006 21.984 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.765 20.773 -1.984 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.376 22.240 -1.244 1.00 0.00 H new ATOM 0 HD1 PHE A 14 6.764 21.986 0.940 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.872 18.680 -1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 14 8.608 20.710 1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.715 17.412 -0.610 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.078 18.421 1.174 1.00 0.00 H new ATOM 217 N SER A 15 2.118 20.918 -1.870 1.00 0.00 N ATOM 218 CA SER A 15 0.847 21.063 -2.615 1.00 0.00 C ATOM 219 C SER A 15 -0.058 19.841 -2.322 1.00 0.00 C ATOM 220 O SER A 15 0.430 18.819 -1.818 1.00 0.00 O ATOM 221 CB SER A 15 1.138 21.198 -4.122 1.00 0.00 C ATOM 222 OG SER A 15 1.959 22.327 -4.377 1.00 0.00 O ATOM 0 H SER A 15 2.648 20.092 -2.148 1.00 0.00 H new ATOM 0 HA SER A 15 0.325 21.964 -2.293 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.630 20.295 -4.484 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.201 21.292 -4.671 1.00 0.00 H new ATOM 0 HG SER A 15 2.134 22.394 -5.339 1.00 0.00 H new ATOM 228 N GLU A 16 -1.366 19.965 -2.630 1.00 0.00 N ATOM 229 CA GLU A 16 -2.423 19.008 -2.198 1.00 0.00 C ATOM 230 C GLU A 16 -2.161 17.545 -2.633 1.00 0.00 C ATOM 231 O GLU A 16 -2.326 16.612 -1.828 1.00 0.00 O ATOM 232 CB GLU A 16 -3.812 19.498 -2.699 1.00 0.00 C ATOM 233 CG GLU A 16 -3.930 19.650 -4.233 1.00 0.00 C ATOM 234 CD GLU A 16 -5.205 20.375 -4.679 1.00 0.00 C ATOM 235 OE1 GLU A 16 -5.305 21.598 -4.449 1.00 0.00 O1- ATOM 236 OE2 GLU A 16 -6.117 19.736 -5.240 1.00 0.00 O ATOM 0 H GLU A 16 -1.728 20.737 -3.190 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.406 18.993 -1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.574 18.797 -2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.032 20.459 -2.235 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.062 20.196 -4.604 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.904 18.661 -4.691 1.00 0.00 H new ATOM 243 N ASN A 17 -1.722 17.357 -3.889 1.00 0.00 N ATOM 244 CA ASN A 17 -1.419 16.023 -4.448 1.00 0.00 C ATOM 245 C ASN A 17 -0.144 15.427 -3.805 1.00 0.00 C ATOM 246 O ASN A 17 0.084 14.219 -3.864 1.00 0.00 O ATOM 247 CB ASN A 17 -1.290 16.119 -5.991 1.00 0.00 C ATOM 248 CG ASN A 17 -0.994 14.782 -6.687 1.00 0.00 C ATOM 249 OD1 ASN A 17 -1.899 13.994 -6.969 1.00 0.00 O ATOM 250 ND2 ASN A 17 0.272 14.527 -6.982 1.00 0.00 N ATOM 0 H ASN A 17 -1.567 18.122 -4.546 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.240 15.346 -4.213 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.215 16.529 -6.396 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.496 16.825 -6.234 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.520 13.658 -7.456 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.998 15.199 -6.736 1.00 0.00 H new ATOM 257 N GLY A 18 0.664 16.303 -3.181 1.00 0.00 N ATOM 258 CA GLY A 18 1.898 15.909 -2.497 1.00 0.00 C ATOM 259 C GLY A 18 1.667 14.961 -1.331 1.00 0.00 C ATOM 260 O GLY A 18 2.362 13.959 -1.220 1.00 0.00 O ATOM 0 H GLY A 18 0.475 17.304 -3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.566 15.434 -3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.404 16.803 -2.134 1.00 0.00 H new ATOM 264 N LEU A 19 0.668 15.270 -0.478 1.00 0.00 N ATOM 265 CA LEU A 19 0.318 14.419 0.686 1.00 0.00 C ATOM 266 C LEU A 19 -0.214 13.066 0.191 1.00 0.00 C ATOM 267 O LEU A 19 0.148 12.023 0.724 1.00 0.00 O ATOM 268 CB LEU A 19 -0.742 15.137 1.590 1.00 0.00 C ATOM 269 CG LEU A 19 -0.783 14.764 3.125 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.201 13.299 3.390 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.559 15.089 3.822 1.00 0.00 C ATOM 0 H LEU A 19 0.087 16.103 -0.571 1.00 0.00 H new ATOM 0 HA LEU A 19 1.211 14.248 1.287 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.575 16.211 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.728 14.937 1.171 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.561 15.390 3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.208 13.111 4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.198 13.126 2.985 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.492 12.626 2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.496 14.820 4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.361 14.521 3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.767 16.155 3.731 1.00 0.00 H new ATOM 283 N ARG A 20 -1.070 13.136 -0.843 1.00 0.00 N ATOM 284 CA ARG A 20 -1.713 11.962 -1.464 1.00 0.00 C ATOM 285 C ARG A 20 -0.664 10.960 -1.995 1.00 0.00 C ATOM 286 O ARG A 20 -0.685 9.792 -1.620 1.00 0.00 O ATOM 287 CB ARG A 20 -2.650 12.425 -2.611 1.00 0.00 C ATOM 288 CG ARG A 20 -3.768 13.396 -2.171 1.00 0.00 C ATOM 289 CD ARG A 20 -4.833 12.719 -1.292 1.00 0.00 C ATOM 290 NE ARG A 20 -5.634 11.742 -2.055 1.00 0.00 N ATOM 291 CZ ARG A 20 -6.375 10.760 -1.526 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.357 10.512 -0.219 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -7.108 10.006 -2.318 1.00 0.00 N ATOM 0 H ARG A 20 -1.339 14.019 -1.277 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.301 11.450 -0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.049 12.908 -3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.107 11.547 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.326 14.228 -1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.247 13.816 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.348 12.217 -0.455 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.492 13.478 -0.870 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.622 11.822 -3.072 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.772 11.074 0.399 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.928 9.760 0.165 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.108 10.172 -3.324 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.676 9.255 -1.925 1.00 0.00 H new ATOM 307 N GLU A 21 0.265 11.466 -2.833 1.00 0.00 N ATOM 308 CA GLU A 21 1.385 10.691 -3.403 1.00 0.00 C ATOM 309 C GLU A 21 2.231 10.054 -2.290 1.00 0.00 C ATOM 310 O GLU A 21 2.513 8.856 -2.308 1.00 0.00 O ATOM 311 CB GLU A 21 2.270 11.628 -4.267 1.00 0.00 C ATOM 312 CG GLU A 21 3.491 10.950 -4.933 1.00 0.00 C ATOM 313 CD GLU A 21 4.399 11.952 -5.662 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.056 12.372 -6.786 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.444 12.349 -5.104 1.00 0.00 O1- ATOM 0 H GLU A 21 0.257 12.440 -3.137 1.00 0.00 H new ATOM 0 HA GLU A 21 0.979 9.892 -4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.650 12.070 -5.047 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.626 12.446 -3.640 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.071 10.427 -4.173 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.143 10.199 -5.642 1.00 0.00 H new ATOM 322 N HIS A 22 2.584 10.896 -1.314 1.00 0.00 N ATOM 323 CA HIS A 22 3.375 10.524 -0.128 1.00 0.00 C ATOM 324 C HIS A 22 2.676 9.426 0.714 1.00 0.00 C ATOM 325 O HIS A 22 3.338 8.561 1.307 1.00 0.00 O ATOM 326 CB HIS A 22 3.630 11.819 0.693 1.00 0.00 C ATOM 327 CG HIS A 22 4.222 11.616 2.053 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.547 11.364 2.302 1.00 0.00 N ATOM 329 CD2 HIS A 22 3.607 11.592 3.254 1.00 0.00 C ATOM 330 CE1 HIS A 22 5.682 11.181 3.618 1.00 0.00 C ATOM 331 NE2 HIS A 22 4.524 11.306 4.247 1.00 0.00 N ATOM 0 H HIS A 22 2.323 11.882 -1.323 1.00 0.00 H new ATOM 0 HA HIS A 22 4.326 10.088 -0.435 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.294 12.466 0.120 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.685 12.350 0.803 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.294 11.324 1.608 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.554 11.770 3.415 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.619 10.959 4.108 1.00 0.00 H new ATOM 339 N LEU A 23 1.339 9.473 0.737 1.00 0.00 N ATOM 340 CA LEU A 23 0.499 8.526 1.478 1.00 0.00 C ATOM 341 C LEU A 23 0.448 7.151 0.782 1.00 0.00 C ATOM 342 O LEU A 23 0.361 6.107 1.448 1.00 0.00 O ATOM 343 CB LEU A 23 -0.923 9.108 1.623 1.00 0.00 C ATOM 344 CG LEU A 23 -1.803 8.430 2.704 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.194 8.645 4.110 1.00 0.00 C ATOM 346 CD2 LEU A 23 -3.260 8.942 2.637 1.00 0.00 C ATOM 0 H LEU A 23 0.803 10.180 0.234 1.00 0.00 H new ATOM 0 HA LEU A 23 0.936 8.376 2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.842 10.170 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.431 9.030 0.662 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.825 7.358 2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.824 8.163 4.857 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.195 8.211 4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.134 9.713 4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.854 8.449 3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.275 10.019 2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.679 8.719 1.656 1.00 0.00 H new ATOM 358 N GLN A 24 0.526 7.161 -0.564 1.00 0.00 N ATOM 359 CA GLN A 24 0.462 5.946 -1.382 1.00 0.00 C ATOM 360 C GLN A 24 1.821 5.223 -1.365 1.00 0.00 C ATOM 361 O GLN A 24 1.882 3.992 -1.299 1.00 0.00 O ATOM 362 CB GLN A 24 0.056 6.312 -2.833 1.00 0.00 C ATOM 363 CG GLN A 24 -1.311 7.017 -2.946 1.00 0.00 C ATOM 364 CD GLN A 24 -1.720 7.378 -4.380 1.00 0.00 C ATOM 365 OE1 GLN A 24 -0.880 7.592 -5.250 1.00 0.00 O ATOM 366 NE2 GLN A 24 -3.013 7.486 -4.621 1.00 0.00 N ATOM 0 H GLN A 24 0.635 8.016 -1.109 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.289 5.273 -0.967 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.822 6.958 -3.261 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.034 5.402 -3.433 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.076 6.372 -2.514 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.287 7.928 -2.347 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.687 7.302 -3.878 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.338 7.754 -5.550 1.00 0.00 H new ATOM 375 N THR A 25 2.903 6.020 -1.391 1.00 0.00 N ATOM 376 CA THR A 25 4.284 5.526 -1.416 1.00 0.00 C ATOM 377 C THR A 25 4.767 5.090 -0.009 1.00 0.00 C ATOM 378 O THR A 25 5.872 4.565 0.129 1.00 0.00 O ATOM 379 CB THR A 25 5.222 6.634 -1.991 1.00 0.00 C ATOM 380 OG1 THR A 25 5.095 7.828 -1.196 1.00 0.00 O ATOM 381 CG2 THR A 25 4.907 6.967 -3.464 1.00 0.00 C ATOM 0 H THR A 25 2.838 7.038 -1.395 1.00 0.00 H new ATOM 0 HA THR A 25 4.318 4.645 -2.057 1.00 0.00 H new ATOM 0 HB THR A 25 6.242 6.251 -1.952 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.307 8.333 -1.488 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.587 7.743 -3.815 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.031 6.072 -4.074 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.880 7.322 -3.545 1.00 0.00 H new ATOM 389 N HIS A 26 3.913 5.286 1.021 1.00 0.00 N ATOM 390 CA HIS A 26 4.216 4.942 2.439 1.00 0.00 C ATOM 391 C HIS A 26 4.436 3.431 2.702 1.00 0.00 C ATOM 392 O HIS A 26 4.660 3.052 3.860 1.00 0.00 O ATOM 393 CB HIS A 26 3.093 5.485 3.390 1.00 0.00 C ATOM 394 CG HIS A 26 3.577 6.450 4.434 1.00 0.00 C ATOM 395 ND1 HIS A 26 4.634 6.224 5.298 1.00 0.00 N ATOM 396 CD2 HIS A 26 3.150 7.692 4.697 1.00 0.00 C ATOM 397 CE1 HIS A 26 4.806 7.334 6.032 1.00 0.00 C ATOM 398 NE2 HIS A 26 3.926 8.257 5.696 1.00 0.00 N ATOM 0 H HIS A 26 2.985 5.690 0.896 1.00 0.00 H new ATOM 0 HA HIS A 26 5.167 5.429 2.654 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.328 5.975 2.787 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.615 4.641 3.887 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.323 8.181 4.203 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.562 7.455 6.794 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.835 9.193 6.090 1.00 0.00 H new ATOM 501 N TYR A 33 17.561 6.827 11.009 1.00 0.00 N ATOM 502 CA TYR A 33 18.742 5.963 10.832 1.00 0.00 C ATOM 503 C TYR A 33 19.696 6.029 12.041 1.00 0.00 C ATOM 504 O TYR A 33 20.291 7.063 12.320 1.00 0.00 O ATOM 505 CB TYR A 33 19.451 6.334 9.502 1.00 0.00 C ATOM 506 CG TYR A 33 18.601 5.978 8.265 1.00 0.00 C ATOM 507 CD1 TYR A 33 17.506 6.760 7.884 1.00 0.00 C ATOM 508 CD2 TYR A 33 18.868 4.835 7.513 1.00 0.00 C ATOM 509 CE1 TYR A 33 16.728 6.422 6.798 1.00 0.00 C ATOM 510 CE2 TYR A 33 18.094 4.498 6.425 1.00 0.00 C ATOM 511 CZ TYR A 33 17.023 5.286 6.075 1.00 0.00 C ATOM 512 OH TYR A 33 16.240 4.942 4.992 1.00 0.00 O ATOM 0 HA TYR A 33 18.414 4.925 10.775 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.669 7.402 9.495 1.00 0.00 H new ATOM 0 HB3 TYR A 33 20.407 5.813 9.445 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.265 7.646 8.452 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.698 4.201 7.789 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.892 7.044 6.515 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.328 3.616 5.847 1.00 0.00 H new ATOM 0 HH TYR A 33 16.582 4.116 4.590 1.00 0.00 H new ATOM 522 N MET A 34 19.831 4.885 12.722 1.00 0.00 N ATOM 523 CA MET A 34 20.657 4.708 13.929 1.00 0.00 C ATOM 524 C MET A 34 22.010 4.107 13.505 1.00 0.00 C ATOM 525 O MET A 34 22.063 3.310 12.563 1.00 0.00 O ATOM 526 CB MET A 34 19.931 3.775 14.943 1.00 0.00 C ATOM 527 CG MET A 34 20.631 3.620 16.309 1.00 0.00 C ATOM 528 SD MET A 34 19.944 2.289 17.333 1.00 0.00 S ATOM 529 CE MET A 34 18.196 2.689 17.388 1.00 0.00 C ATOM 0 H MET A 34 19.354 4.028 12.442 1.00 0.00 H new ATOM 0 HA MET A 34 20.821 5.668 14.419 1.00 0.00 H new ATOM 0 HB2 MET A 34 18.925 4.159 15.110 1.00 0.00 H new ATOM 0 HB3 MET A 34 19.825 2.788 14.493 1.00 0.00 H new ATOM 0 HG2 MET A 34 21.692 3.429 16.144 1.00 0.00 H new ATOM 0 HG3 MET A 34 20.557 4.561 16.854 1.00 0.00 H new ATOM 0 HE1 MET A 34 17.671 1.945 17.987 1.00 0.00 H new ATOM 0 HE2 MET A 34 18.062 3.674 17.835 1.00 0.00 H new ATOM 0 HE3 MET A 34 17.791 2.692 16.376 1.00 0.00 H new ATOM 539 N CYS A 35 23.093 4.502 14.187 1.00 0.00 N ATOM 540 CA CYS A 35 24.460 4.068 13.856 1.00 0.00 C ATOM 541 C CYS A 35 24.680 2.559 14.085 1.00 0.00 C ATOM 542 O CYS A 35 24.163 1.998 15.054 1.00 0.00 O ATOM 543 CB CYS A 35 25.460 4.872 14.678 1.00 0.00 C ATOM 544 SG CYS A 35 27.193 4.326 14.538 1.00 0.00 S ATOM 0 H CYS A 35 23.047 5.134 14.987 1.00 0.00 H new ATOM 0 HA CYS A 35 24.611 4.250 12.792 1.00 0.00 H new ATOM 0 HB2 CYS A 35 25.399 5.917 14.375 1.00 0.00 H new ATOM 0 HB3 CYS A 35 25.165 4.827 15.726 1.00 0.00 H new ATOM 0 HG CYS A 35 27.945 5.343 14.237 1.00 0.00 H new ATOM 549 N PRO A 36 25.404 1.868 13.146 1.00 0.00 N ATOM 550 CA PRO A 36 25.809 0.455 13.330 1.00 0.00 C ATOM 551 C PRO A 36 26.810 0.261 14.492 1.00 0.00 C ATOM 552 O PRO A 36 26.590 -0.583 15.366 1.00 0.00 O ATOM 553 CB PRO A 36 26.447 0.066 11.960 1.00 0.00 C ATOM 554 CG PRO A 36 25.939 1.097 10.992 1.00 0.00 C ATOM 555 CD PRO A 36 25.815 2.367 11.796 1.00 0.00 C ATOM 0 HA PRO A 36 24.960 -0.173 13.602 1.00 0.00 H new ATOM 0 HB2 PRO A 36 27.536 0.077 12.014 1.00 0.00 H new ATOM 0 HB3 PRO A 36 26.152 -0.939 11.658 1.00 0.00 H new ATOM 0 HG2 PRO A 36 26.627 1.225 10.156 1.00 0.00 H new ATOM 0 HG3 PRO A 36 24.978 0.802 10.571 1.00 0.00 H new ATOM 0 HD2 PRO A 36 26.757 2.913 11.837 1.00 0.00 H new ATOM 0 HD3 PRO A 36 25.073 3.043 11.372 1.00 0.00 H new ATOM 563 N ILE A 37 27.896 1.068 14.501 1.00 0.00 N ATOM 564 CA ILE A 37 29.079 0.792 15.330 1.00 0.00 C ATOM 565 C ILE A 37 28.887 1.170 16.821 1.00 0.00 C ATOM 566 O ILE A 37 29.081 0.321 17.701 1.00 0.00 O ATOM 567 CB ILE A 37 30.319 1.562 14.745 1.00 0.00 C ATOM 568 CG1 ILE A 37 30.501 1.265 13.213 1.00 0.00 C ATOM 569 CG2 ILE A 37 31.606 1.203 15.523 1.00 0.00 C ATOM 570 CD1 ILE A 37 31.599 2.069 12.528 1.00 0.00 C ATOM 0 H ILE A 37 27.972 1.916 13.940 1.00 0.00 H new ATOM 0 HA ILE A 37 29.242 -0.285 15.299 1.00 0.00 H new ATOM 0 HB ILE A 37 30.132 2.629 14.862 1.00 0.00 H new ATOM 0 HG12 ILE A 37 30.716 0.204 13.087 1.00 0.00 H new ATOM 0 HG13 ILE A 37 29.557 1.462 12.705 1.00 0.00 H new ATOM 0 HG21 ILE A 37 32.450 1.748 15.100 1.00 0.00 H new ATOM 0 HG22 ILE A 37 31.486 1.477 16.571 1.00 0.00 H new ATOM 0 HG23 ILE A 37 31.790 0.131 15.447 1.00 0.00 H new ATOM 0 HD11 ILE A 37 31.648 1.794 11.474 1.00 0.00 H new ATOM 0 HD12 ILE A 37 31.379 3.133 12.616 1.00 0.00 H new ATOM 0 HD13 ILE A 37 32.556 1.856 13.003 1.00 0.00 H new ATOM 582 N CYS A 38 28.509 2.437 17.113 1.00 0.00 N ATOM 583 CA CYS A 38 28.310 2.891 18.507 1.00 0.00 C ATOM 584 C CYS A 38 26.813 3.067 18.819 1.00 0.00 C ATOM 585 O CYS A 38 26.367 2.727 19.918 1.00 0.00 O ATOM 586 CB CYS A 38 29.130 4.164 18.785 1.00 0.00 C ATOM 587 SG CYS A 38 28.613 5.660 17.905 1.00 0.00 S ATOM 0 H CYS A 38 28.338 3.155 16.409 1.00 0.00 H new ATOM 0 HA CYS A 38 28.680 2.122 19.185 1.00 0.00 H new ATOM 0 HB2 CYS A 38 29.094 4.367 19.855 1.00 0.00 H new ATOM 0 HB3 CYS A 38 30.171 3.962 18.534 1.00 0.00 H new ATOM 0 HG CYS A 38 28.091 6.501 18.748 1.00 0.00 H new ATOM 592 N GLY A 39 26.039 3.620 17.865 1.00 0.00 N ATOM 593 CA GLY A 39 24.590 3.392 17.817 1.00 0.00 C ATOM 594 C GLY A 39 23.701 4.484 18.395 1.00 0.00 C ATOM 595 O GLY A 39 22.714 4.183 19.059 1.00 0.00 O ATOM 0 H GLY A 39 26.394 4.223 17.123 1.00 0.00 H new ATOM 0 HA2 GLY A 39 24.305 3.238 16.776 1.00 0.00 H new ATOM 0 HA3 GLY A 39 24.375 2.464 18.347 1.00 0.00 H new ATOM 599 N GLU A 40 24.050 5.756 18.159 1.00 0.00 N ATOM 600 CA GLU A 40 23.137 6.886 18.394 1.00 0.00 C ATOM 601 C GLU A 40 22.233 7.118 17.158 1.00 0.00 C ATOM 602 O GLU A 40 22.614 6.797 16.023 1.00 0.00 O ATOM 603 CB GLU A 40 23.924 8.166 18.772 1.00 0.00 C ATOM 604 CG GLU A 40 24.879 8.725 17.693 1.00 0.00 C ATOM 605 CD GLU A 40 26.217 7.979 17.546 1.00 0.00 C ATOM 606 OE1 GLU A 40 27.186 8.327 18.255 1.00 0.00 O ATOM 607 OE2 GLU A 40 26.303 7.049 16.729 1.00 0.00 O1- ATOM 0 H GLU A 40 24.965 6.031 17.803 1.00 0.00 H new ATOM 0 HA GLU A 40 22.493 6.640 19.238 1.00 0.00 H new ATOM 0 HB2 GLU A 40 23.207 8.945 19.031 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.506 7.957 19.670 1.00 0.00 H new ATOM 0 HG2 GLU A 40 24.365 8.707 16.732 1.00 0.00 H new ATOM 0 HG3 GLU A 40 25.088 9.770 17.923 1.00 0.00 H new ATOM 614 N ARG A 41 21.042 7.677 17.403 1.00 0.00 N ATOM 615 CA ARG A 41 19.986 7.840 16.388 1.00 0.00 C ATOM 616 C ARG A 41 20.145 9.164 15.623 1.00 0.00 C ATOM 617 O ARG A 41 20.459 10.199 16.216 1.00 0.00 O ATOM 618 CB ARG A 41 18.598 7.794 17.076 1.00 0.00 C ATOM 619 CG ARG A 41 18.328 6.489 17.857 1.00 0.00 C ATOM 620 CD ARG A 41 17.086 6.564 18.756 1.00 0.00 C ATOM 621 NE ARG A 41 16.973 5.388 19.651 1.00 0.00 N ATOM 622 CZ ARG A 41 17.031 5.419 20.995 1.00 0.00 C ATOM 623 NH1 ARG A 41 17.219 6.564 21.645 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 16.884 4.298 21.684 1.00 0.00 N ATOM 0 H ARG A 41 20.778 8.034 18.321 1.00 0.00 H new ATOM 0 HA ARG A 41 20.072 7.025 15.670 1.00 0.00 H new ATOM 0 HB2 ARG A 41 18.514 8.639 17.760 1.00 0.00 H new ATOM 0 HB3 ARG A 41 17.824 7.919 16.319 1.00 0.00 H new ATOM 0 HG2 ARG A 41 18.206 5.669 17.149 1.00 0.00 H new ATOM 0 HG3 ARG A 41 19.198 6.254 18.470 1.00 0.00 H new ATOM 0 HD2 ARG A 41 17.128 7.473 19.356 1.00 0.00 H new ATOM 0 HD3 ARG A 41 16.193 6.633 18.135 1.00 0.00 H new ATOM 0 HE ARG A 41 16.840 4.478 19.211 1.00 0.00 H new ATOM 0 HH11 ARG A 41 17.322 7.435 21.124 1.00 0.00 H new ATOM 0 HH12 ARG A 41 17.261 6.571 22.664 1.00 0.00 H new ATOM 0 HH21 ARG A 41 16.728 3.416 21.196 1.00 0.00 H new ATOM 0 HH22 ARG A 41 16.927 4.316 22.703 1.00 0.00 H new ATOM 638 N PHE A 42 19.913 9.113 14.309 1.00 0.00 N ATOM 639 CA PHE A 42 19.930 10.293 13.425 1.00 0.00 C ATOM 640 C PHE A 42 18.576 10.409 12.698 1.00 0.00 C ATOM 641 O PHE A 42 17.914 9.388 12.490 1.00 0.00 O ATOM 642 CB PHE A 42 21.097 10.196 12.406 1.00 0.00 C ATOM 643 CG PHE A 42 22.475 10.245 13.071 1.00 0.00 C ATOM 644 CD1 PHE A 42 23.096 11.468 13.336 1.00 0.00 C ATOM 645 CD2 PHE A 42 23.128 9.080 13.460 1.00 0.00 C ATOM 646 CE1 PHE A 42 24.331 11.520 13.954 1.00 0.00 C ATOM 647 CE2 PHE A 42 24.357 9.134 14.078 1.00 0.00 C ATOM 648 CZ PHE A 42 24.958 10.352 14.329 1.00 0.00 C ATOM 0 H PHE A 42 19.705 8.243 13.818 1.00 0.00 H new ATOM 0 HA PHE A 42 20.087 11.189 14.026 1.00 0.00 H new ATOM 0 HB2 PHE A 42 21.004 9.268 11.842 1.00 0.00 H new ATOM 0 HB3 PHE A 42 21.016 11.013 11.690 1.00 0.00 H new ATOM 0 HD1 PHE A 42 22.603 12.387 13.054 1.00 0.00 H new ATOM 0 HD2 PHE A 42 22.665 8.122 13.275 1.00 0.00 H new ATOM 0 HE1 PHE A 42 24.803 12.473 14.142 1.00 0.00 H new ATOM 0 HE2 PHE A 42 24.853 8.220 14.368 1.00 0.00 H new ATOM 0 HZ PHE A 42 25.920 10.389 14.819 1.00 0.00 H new ATOM 658 N PRO A 43 18.142 11.659 12.317 1.00 0.00 N ATOM 659 CA PRO A 43 16.851 11.891 11.616 1.00 0.00 C ATOM 660 C PRO A 43 16.727 11.099 10.298 1.00 0.00 C ATOM 661 O PRO A 43 15.676 10.500 10.033 1.00 0.00 O ATOM 662 CB PRO A 43 16.841 13.432 11.359 1.00 0.00 C ATOM 663 CG PRO A 43 18.272 13.857 11.513 1.00 0.00 C ATOM 664 CD PRO A 43 18.848 12.945 12.562 1.00 0.00 C ATOM 0 HA PRO A 43 16.004 11.547 12.210 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.465 13.664 10.363 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.197 13.947 12.071 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.813 13.764 10.571 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.341 14.901 11.819 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.928 12.839 12.455 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.663 13.321 13.568 1.00 0.00 H new ATOM 672 N SER A 44 17.823 11.041 9.517 1.00 0.00 N ATOM 673 CA SER A 44 17.799 10.526 8.137 1.00 0.00 C ATOM 674 C SER A 44 19.187 9.970 7.747 1.00 0.00 C ATOM 675 O SER A 44 20.158 10.077 8.514 1.00 0.00 O ATOM 676 CB SER A 44 17.364 11.648 7.145 1.00 0.00 C ATOM 677 OG SER A 44 16.084 12.185 7.458 1.00 0.00 O ATOM 0 H SER A 44 18.746 11.349 9.825 1.00 0.00 H new ATOM 0 HA SER A 44 17.072 9.715 8.082 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.104 12.448 7.160 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.348 11.247 6.132 1.00 0.00 H new ATOM 0 HG SER A 44 15.856 12.885 6.811 1.00 0.00 H new ATOM 683 N LEU A 45 19.258 9.377 6.540 1.00 0.00 N ATOM 684 CA LEU A 45 20.482 8.755 5.996 1.00 0.00 C ATOM 685 C LEU A 45 21.362 9.815 5.289 1.00 0.00 C ATOM 686 O LEU A 45 21.680 9.707 4.098 1.00 0.00 O ATOM 687 CB LEU A 45 20.077 7.597 5.030 1.00 0.00 C ATOM 688 CG LEU A 45 21.229 6.674 4.505 1.00 0.00 C ATOM 689 CD1 LEU A 45 21.939 5.940 5.668 1.00 0.00 C ATOM 690 CD2 LEU A 45 20.693 5.670 3.455 1.00 0.00 C ATOM 0 H LEU A 45 18.460 9.315 5.908 1.00 0.00 H new ATOM 0 HA LEU A 45 21.079 8.337 6.807 1.00 0.00 H new ATOM 0 HB2 LEU A 45 19.346 6.970 5.541 1.00 0.00 H new ATOM 0 HB3 LEU A 45 19.574 8.035 4.168 1.00 0.00 H new ATOM 0 HG LEU A 45 21.970 7.309 4.019 1.00 0.00 H new ATOM 0 HD11 LEU A 45 22.733 5.308 5.269 1.00 0.00 H new ATOM 0 HD12 LEU A 45 22.367 6.672 6.353 1.00 0.00 H new ATOM 0 HD13 LEU A 45 21.218 5.322 6.203 1.00 0.00 H new ATOM 0 HD21 LEU A 45 21.510 5.039 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 45 19.922 5.047 3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 45 20.269 6.216 2.612 1.00 0.00 H new ATOM 702 N LEU A 46 21.732 10.861 6.039 1.00 0.00 N ATOM 703 CA LEU A 46 22.615 11.943 5.557 1.00 0.00 C ATOM 704 C LEU A 46 23.609 12.236 6.685 1.00 0.00 C ATOM 705 O LEU A 46 24.819 12.110 6.503 1.00 0.00 O ATOM 706 CB LEU A 46 21.847 13.268 5.183 1.00 0.00 C ATOM 707 CG LEU A 46 20.902 13.285 3.924 1.00 0.00 C ATOM 708 CD1 LEU A 46 21.612 12.753 2.662 1.00 0.00 C ATOM 709 CD2 LEU A 46 19.560 12.558 4.183 1.00 0.00 C ATOM 0 H LEU A 46 21.428 10.986 7.005 1.00 0.00 H new ATOM 0 HA LEU A 46 23.100 11.610 4.639 1.00 0.00 H new ATOM 0 HB2 LEU A 46 21.246 13.553 6.047 1.00 0.00 H new ATOM 0 HB3 LEU A 46 22.593 14.050 5.042 1.00 0.00 H new ATOM 0 HG LEU A 46 20.657 14.330 3.735 1.00 0.00 H new ATOM 0 HD11 LEU A 46 20.924 12.782 1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 46 22.481 13.374 2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 46 21.934 11.726 2.832 1.00 0.00 H new ATOM 0 HD21 LEU A 46 18.945 12.598 3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 46 19.754 11.518 4.443 1.00 0.00 H new ATOM 0 HD23 LEU A 46 19.035 13.046 5.004 1.00 0.00 H new ATOM 721 N THR A 47 23.052 12.553 7.871 1.00 0.00 N ATOM 722 CA THR A 47 23.818 12.816 9.097 1.00 0.00 C ATOM 723 C THR A 47 24.482 11.536 9.622 1.00 0.00 C ATOM 724 O THR A 47 25.576 11.585 10.194 1.00 0.00 O ATOM 725 CB THR A 47 22.894 13.431 10.200 1.00 0.00 C ATOM 726 OG1 THR A 47 21.723 12.613 10.359 1.00 0.00 O ATOM 727 CG2 THR A 47 22.464 14.871 9.864 1.00 0.00 C ATOM 0 H THR A 47 22.044 12.634 8.002 1.00 0.00 H new ATOM 0 HA THR A 47 24.602 13.532 8.851 1.00 0.00 H new ATOM 0 HB THR A 47 23.468 13.462 11.126 1.00 0.00 H new ATOM 0 HG1 THR A 47 20.938 13.186 10.485 1.00 0.00 H new ATOM 0 HG21 THR A 47 21.824 15.255 10.659 1.00 0.00 H new ATOM 0 HG22 THR A 47 23.348 15.503 9.773 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.915 14.876 8.922 1.00 0.00 H new ATOM 735 N LEU A 48 23.796 10.393 9.431 1.00 0.00 N ATOM 736 CA LEU A 48 24.329 9.072 9.773 1.00 0.00 C ATOM 737 C LEU A 48 25.584 8.764 8.932 1.00 0.00 C ATOM 738 O LEU A 48 26.586 8.280 9.467 1.00 0.00 O ATOM 739 CB LEU A 48 23.201 7.998 9.605 1.00 0.00 C ATOM 740 CG LEU A 48 23.522 6.504 10.004 1.00 0.00 C ATOM 741 CD1 LEU A 48 24.209 5.708 8.867 1.00 0.00 C ATOM 742 CD2 LEU A 48 24.363 6.438 11.298 1.00 0.00 C ATOM 0 H LEU A 48 22.857 10.366 9.035 1.00 0.00 H new ATOM 0 HA LEU A 48 24.647 9.053 10.816 1.00 0.00 H new ATOM 0 HB2 LEU A 48 22.343 8.322 10.194 1.00 0.00 H new ATOM 0 HB3 LEU A 48 22.890 8.003 8.560 1.00 0.00 H new ATOM 0 HG LEU A 48 22.559 6.027 10.187 1.00 0.00 H new ATOM 0 HD11 LEU A 48 24.404 4.689 9.202 1.00 0.00 H new ATOM 0 HD12 LEU A 48 23.557 5.684 7.994 1.00 0.00 H new ATOM 0 HD13 LEU A 48 25.151 6.189 8.603 1.00 0.00 H new ATOM 0 HD21 LEU A 48 24.567 5.397 11.546 1.00 0.00 H new ATOM 0 HD22 LEU A 48 25.304 6.967 11.148 1.00 0.00 H new ATOM 0 HD23 LEU A 48 23.812 6.904 12.115 1.00 0.00 H new ATOM 754 N THR A 49 25.510 9.060 7.632 1.00 0.00 N ATOM 755 CA THR A 49 26.610 8.831 6.685 1.00 0.00 C ATOM 756 C THR A 49 27.830 9.738 7.011 1.00 0.00 C ATOM 757 O THR A 49 28.983 9.276 6.979 1.00 0.00 O ATOM 758 CB THR A 49 26.111 9.075 5.226 1.00 0.00 C ATOM 759 OG1 THR A 49 24.927 8.293 4.972 1.00 0.00 O ATOM 760 CG2 THR A 49 27.183 8.732 4.177 1.00 0.00 C ATOM 0 H THR A 49 24.680 9.468 7.202 1.00 0.00 H new ATOM 0 HA THR A 49 26.938 7.796 6.778 1.00 0.00 H new ATOM 0 HB THR A 49 25.886 10.138 5.138 1.00 0.00 H new ATOM 0 HG1 THR A 49 24.620 8.453 4.055 1.00 0.00 H new ATOM 0 HG21 THR A 49 26.788 8.918 3.178 1.00 0.00 H new ATOM 0 HG22 THR A 49 28.064 9.353 4.340 1.00 0.00 H new ATOM 0 HG23 THR A 49 27.458 7.681 4.268 1.00 0.00 H new ATOM 768 N GLU A 50 27.540 11.013 7.348 1.00 0.00 N ATOM 769 CA GLU A 50 28.559 11.995 7.790 1.00 0.00 C ATOM 770 C GLU A 50 29.308 11.470 9.027 1.00 0.00 C ATOM 771 O GLU A 50 30.537 11.499 9.076 1.00 0.00 O ATOM 772 CB GLU A 50 27.896 13.362 8.108 1.00 0.00 C ATOM 773 CG GLU A 50 27.298 14.086 6.882 1.00 0.00 C ATOM 774 CD GLU A 50 26.554 15.390 7.239 1.00 0.00 C ATOM 775 OE1 GLU A 50 27.198 16.458 7.326 1.00 0.00 O ATOM 776 OE2 GLU A 50 25.322 15.352 7.431 1.00 0.00 O1- ATOM 0 H GLU A 50 26.594 11.393 7.322 1.00 0.00 H new ATOM 0 HA GLU A 50 29.274 12.135 6.980 1.00 0.00 H new ATOM 0 HB2 GLU A 50 27.106 13.206 8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 50 28.638 14.012 8.571 1.00 0.00 H new ATOM 0 HG2 GLU A 50 28.099 14.315 6.179 1.00 0.00 H new ATOM 0 HG3 GLU A 50 26.609 13.412 6.372 1.00 0.00 H new ATOM 783 N HIS A 51 28.537 10.963 9.992 1.00 0.00 N ATOM 784 CA HIS A 51 29.058 10.418 11.252 1.00 0.00 C ATOM 785 C HIS A 51 29.883 9.132 11.028 1.00 0.00 C ATOM 786 O HIS A 51 30.934 8.937 11.653 1.00 0.00 O ATOM 787 CB HIS A 51 27.866 10.139 12.198 1.00 0.00 C ATOM 788 CG HIS A 51 28.183 9.310 13.408 1.00 0.00 C ATOM 789 ND1 HIS A 51 28.887 9.764 14.494 1.00 0.00 N ATOM 790 CD2 HIS A 51 27.882 8.013 13.673 1.00 0.00 C ATOM 791 CE1 HIS A 51 28.991 8.757 15.362 1.00 0.00 C ATOM 792 NE2 HIS A 51 28.395 7.672 14.909 1.00 0.00 N ATOM 0 H HIS A 51 27.520 10.918 9.921 1.00 0.00 H new ATOM 0 HA HIS A 51 29.732 11.150 11.698 1.00 0.00 H new ATOM 0 HB2 HIS A 51 27.457 11.093 12.530 1.00 0.00 H new ATOM 0 HB3 HIS A 51 27.083 9.637 11.630 1.00 0.00 H new ATOM 0 HD1 HIS A 51 29.264 10.704 14.616 1.00 0.00 H new ATOM 0 HD2 HIS A 51 27.329 7.353 13.021 1.00 0.00 H new ATOM 0 HE1 HIS A 51 29.498 8.822 16.313 1.00 0.00 H new ATOM 800 N LYS A 52 29.376 8.279 10.133 1.00 0.00 N ATOM 801 CA LYS A 52 29.914 6.937 9.879 1.00 0.00 C ATOM 802 C LYS A 52 31.357 6.980 9.348 1.00 0.00 C ATOM 803 O LYS A 52 32.206 6.195 9.784 1.00 0.00 O ATOM 804 CB LYS A 52 28.991 6.185 8.891 1.00 0.00 C ATOM 805 CG LYS A 52 29.344 4.697 8.668 1.00 0.00 C ATOM 806 CD LYS A 52 28.389 4.023 7.657 1.00 0.00 C ATOM 807 CE LYS A 52 28.764 2.562 7.392 1.00 0.00 C ATOM 808 NZ LYS A 52 27.886 1.919 6.381 1.00 0.00 N1+ ATOM 0 H LYS A 52 28.567 8.504 9.554 1.00 0.00 H new ATOM 0 HA LYS A 52 29.943 6.403 10.829 1.00 0.00 H new ATOM 0 HB2 LYS A 52 27.966 6.249 9.256 1.00 0.00 H new ATOM 0 HB3 LYS A 52 29.020 6.697 7.929 1.00 0.00 H new ATOM 0 HG2 LYS A 52 30.369 4.617 8.307 1.00 0.00 H new ATOM 0 HG3 LYS A 52 29.299 4.167 9.619 1.00 0.00 H new ATOM 0 HD2 LYS A 52 27.368 4.071 8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 52 28.407 4.577 6.718 1.00 0.00 H new ATOM 0 HE2 LYS A 52 29.799 2.513 7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 52 28.708 2.002 8.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 28.183 0.932 6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 26.901 1.939 6.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 27.958 2.434 5.481 1.00 0.00 H new ATOM 822 N VAL A 53 31.628 7.902 8.411 1.00 0.00 N ATOM 823 CA VAL A 53 32.956 8.060 7.810 1.00 0.00 C ATOM 824 C VAL A 53 33.927 8.817 8.746 1.00 0.00 C ATOM 825 O VAL A 53 35.131 8.549 8.741 1.00 0.00 O ATOM 826 CB VAL A 53 32.861 8.771 6.410 1.00 0.00 C ATOM 827 CG1 VAL A 53 32.097 7.892 5.395 1.00 0.00 C ATOM 828 CG2 VAL A 53 32.205 10.169 6.511 1.00 0.00 C ATOM 0 H VAL A 53 30.933 8.556 8.051 1.00 0.00 H new ATOM 0 HA VAL A 53 33.362 7.060 7.660 1.00 0.00 H new ATOM 0 HB VAL A 53 33.882 8.911 6.055 1.00 0.00 H new ATOM 0 HG11 VAL A 53 32.045 8.406 4.435 1.00 0.00 H new ATOM 0 HG12 VAL A 53 32.618 6.943 5.271 1.00 0.00 H new ATOM 0 HG13 VAL A 53 31.088 7.706 5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 53 32.160 10.622 5.521 1.00 0.00 H new ATOM 0 HG22 VAL A 53 31.196 10.069 6.910 1.00 0.00 H new ATOM 0 HG23 VAL A 53 32.796 10.801 7.173 1.00 0.00 H new ATOM 838 N THR A 54 33.392 9.754 9.550 1.00 0.00 N ATOM 839 CA THR A 54 34.178 10.574 10.504 1.00 0.00 C ATOM 840 C THR A 54 34.172 9.939 11.914 1.00 0.00 C ATOM 841 O THR A 54 34.195 10.652 12.927 1.00 0.00 O ATOM 842 CB THR A 54 33.642 12.046 10.555 1.00 0.00 C ATOM 843 OG1 THR A 54 32.293 12.072 11.047 1.00 0.00 O ATOM 844 CG2 THR A 54 33.701 12.724 9.172 1.00 0.00 C ATOM 0 H THR A 54 32.395 9.969 9.560 1.00 0.00 H new ATOM 0 HA THR A 54 35.208 10.603 10.150 1.00 0.00 H new ATOM 0 HB THR A 54 34.288 12.602 11.234 1.00 0.00 H new ATOM 0 HG1 THR A 54 31.689 11.710 10.365 1.00 0.00 H new ATOM 0 HG21 THR A 54 33.321 13.743 9.250 1.00 0.00 H new ATOM 0 HG22 THR A 54 34.733 12.748 8.822 1.00 0.00 H new ATOM 0 HG23 THR A 54 33.091 12.162 8.465 1.00 0.00 H new ATOM 852 N HIS A 55 34.184 8.588 11.970 1.00 0.00 N ATOM 853 CA HIS A 55 33.872 7.835 13.203 1.00 0.00 C ATOM 854 C HIS A 55 35.062 7.912 14.205 1.00 0.00 C ATOM 855 O HIS A 55 34.948 8.585 15.248 1.00 0.00 O ATOM 856 CB HIS A 55 33.522 6.354 12.861 1.00 0.00 C ATOM 857 CG HIS A 55 32.531 5.745 13.816 1.00 0.00 C ATOM 858 ND1 HIS A 55 32.843 5.223 15.048 1.00 0.00 N ATOM 859 CD2 HIS A 55 31.187 5.682 13.720 1.00 0.00 C ATOM 860 CE1 HIS A 55 31.695 4.880 15.652 1.00 0.00 C ATOM 861 NE2 HIS A 55 30.647 5.146 14.884 1.00 0.00 N ATOM 862 OXT HIS A 55 36.128 7.336 13.908 1.00 0.00 O ATOM 0 H HIS A 55 34.408 7.996 11.170 1.00 0.00 H new ATOM 0 HA HIS A 55 33.002 8.288 13.678 1.00 0.00 H new ATOM 0 HB2 HIS A 55 33.119 6.307 11.849 1.00 0.00 H new ATOM 0 HB3 HIS A 55 34.436 5.760 12.868 1.00 0.00 H new ATOM 0 HD2 HIS A 55 30.613 6.002 12.863 1.00 0.00 H new ATOM 0 HE1 HIS A 55 31.632 4.443 16.638 1.00 0.00 H new ATOM 0 HE2 HIS A 55 29.662 4.991 15.100 1.00 0.00 H new