USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 38 MET CE :methyl -151:sc= -0.467 (180deg=-2.12) USER MOD Set 1.2: A 46 CYS SG : rot 57:sc= -1.48 USER MOD Single : A 12 THR OG1 : rot -103:sc= 0.972 USER MOD Single : A 14 GLN : amide:sc= -0.07 X(o=-0.07,f=0) USER MOD Single : A 17 MET CE :methyl -136:sc= -0.579 (180deg=-2.12!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 150:sc= -2.31 USER MOD Single : A 30 ASN : amide:sc= -14.5! C(o=-14!,f=-21!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -1.8! K(o=-1.8!,f=-0.94) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 3:sc= -0.767 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HE2:sc= -0.0951 X(o=-0.095,f=-0.06) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -147:sc= 0 (180deg=-0.013) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.565 -2.515 -2.821 1.00 0.00 N ATOM 128 CA THR A 12 8.813 -2.784 -4.232 1.00 0.00 C ATOM 129 C THR A 12 7.731 -2.164 -5.109 1.00 0.00 C ATOM 130 O THR A 12 6.564 -2.106 -4.722 1.00 0.00 O ATOM 131 CB THR A 12 8.880 -4.297 -4.512 1.00 0.00 C ATOM 132 OG1 THR A 12 7.708 -4.942 -4.001 1.00 0.00 O ATOM 133 CG2 THR A 12 10.119 -4.911 -3.877 1.00 0.00 C ATOM 0 HA THR A 12 9.776 -2.334 -4.475 1.00 0.00 H new ATOM 0 HB THR A 12 8.934 -4.442 -5.591 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.927 -5.403 -3.164 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.144 -5.980 -4.088 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.011 -4.438 -4.288 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.090 -4.755 -2.799 1.00 0.00 H new ATOM 141 N ALA A 13 8.125 -1.703 -6.291 1.00 0.00 N ATOM 142 CA ALA A 13 7.188 -1.090 -7.223 1.00 0.00 C ATOM 143 C ALA A 13 5.907 -1.910 -7.332 1.00 0.00 C ATOM 144 O ALA A 13 4.807 -1.358 -7.364 1.00 0.00 O ATOM 145 CB ALA A 13 7.833 -0.930 -8.592 1.00 0.00 C ATOM 0 H ALA A 13 9.088 -1.743 -6.626 1.00 0.00 H new ATOM 0 HA ALA A 13 6.926 -0.104 -6.840 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.121 -0.471 -9.278 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.716 -0.296 -8.507 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.125 -1.909 -8.973 1.00 0.00 H new ATOM 151 N GLN A 14 6.057 -3.229 -7.390 1.00 0.00 N ATOM 152 CA GLN A 14 4.911 -4.124 -7.497 1.00 0.00 C ATOM 153 C GLN A 14 3.956 -3.928 -6.324 1.00 0.00 C ATOM 154 O GLN A 14 2.738 -3.918 -6.500 1.00 0.00 O ATOM 155 CB GLN A 14 5.378 -5.580 -7.551 1.00 0.00 C ATOM 156 CG GLN A 14 6.266 -5.890 -8.745 1.00 0.00 C ATOM 157 CD GLN A 14 6.989 -7.215 -8.606 1.00 0.00 C ATOM 158 OE1 GLN A 14 6.812 -8.121 -9.422 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.810 -7.336 -7.570 1.00 0.00 N ATOM 0 H GLN A 14 6.961 -3.702 -7.365 1.00 0.00 H new ATOM 0 HA GLN A 14 4.380 -3.885 -8.418 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.921 -5.813 -6.635 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.505 -6.232 -7.579 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.659 -5.905 -9.650 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.998 -5.092 -8.865 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.927 -6.560 -6.918 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.324 -8.205 -7.426 1.00 0.00 H new ATOM 168 N GLU A 15 4.517 -3.773 -5.129 1.00 0.00 N ATOM 169 CA GLU A 15 3.713 -3.578 -3.928 1.00 0.00 C ATOM 170 C GLU A 15 2.882 -2.302 -4.031 1.00 0.00 C ATOM 171 O GLU A 15 1.705 -2.286 -3.672 1.00 0.00 O ATOM 172 CB GLU A 15 4.611 -3.516 -2.691 1.00 0.00 C ATOM 173 CG GLU A 15 5.097 -4.878 -2.223 1.00 0.00 C ATOM 174 CD GLU A 15 6.339 -4.789 -1.358 1.00 0.00 C ATOM 175 OE1 GLU A 15 6.397 -3.890 -0.493 1.00 0.00 O ATOM 176 OE2 GLU A 15 7.253 -5.618 -1.547 1.00 0.00 O ATOM 0 H GLU A 15 5.524 -3.779 -4.967 1.00 0.00 H new ATOM 0 HA GLU A 15 3.035 -4.426 -3.834 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.474 -2.887 -2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.064 -3.036 -1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.303 -5.370 -1.662 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.308 -5.502 -3.091 1.00 0.00 H new ATOM 183 N GLU A 16 3.504 -1.235 -4.522 1.00 0.00 N ATOM 184 CA GLU A 16 2.822 0.045 -4.671 1.00 0.00 C ATOM 185 C GLU A 16 1.571 -0.101 -5.532 1.00 0.00 C ATOM 186 O GLU A 16 0.460 0.175 -5.082 1.00 0.00 O ATOM 187 CB GLU A 16 3.763 1.080 -5.290 1.00 0.00 C ATOM 188 CG GLU A 16 4.917 1.474 -4.384 1.00 0.00 C ATOM 189 CD GLU A 16 5.385 2.897 -4.620 1.00 0.00 C ATOM 190 OE1 GLU A 16 4.547 3.819 -4.532 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.589 3.089 -4.892 1.00 0.00 O ATOM 0 H GLU A 16 4.479 -1.232 -4.823 1.00 0.00 H new ATOM 0 HA GLU A 16 2.521 0.385 -3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.164 0.682 -6.222 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.191 1.972 -5.544 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.611 1.364 -3.344 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.750 0.790 -4.545 1.00 0.00 H new ATOM 198 N MET A 17 1.762 -0.538 -6.773 1.00 0.00 N ATOM 199 CA MET A 17 0.649 -0.721 -7.698 1.00 0.00 C ATOM 200 C MET A 17 -0.363 -1.716 -7.139 1.00 0.00 C ATOM 201 O MET A 17 -1.571 -1.497 -7.219 1.00 0.00 O ATOM 202 CB MET A 17 1.162 -1.206 -9.055 1.00 0.00 C ATOM 203 CG MET A 17 1.960 -2.497 -8.979 1.00 0.00 C ATOM 204 SD MET A 17 2.785 -2.897 -10.531 1.00 0.00 S ATOM 205 CE MET A 17 2.864 -4.683 -10.422 1.00 0.00 C ATOM 0 H MET A 17 2.676 -0.772 -7.161 1.00 0.00 H new ATOM 0 HA MET A 17 0.153 0.241 -7.827 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.313 -1.352 -9.723 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.786 -0.429 -9.497 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.705 -2.413 -8.188 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.294 -3.315 -8.705 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.852 -5.023 -10.732 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.679 -4.993 -9.394 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.109 -5.121 -11.074 1.00 0.00 H new ATOM 215 N ALA A 18 0.138 -2.809 -6.573 1.00 0.00 N ATOM 216 CA ALA A 18 -0.723 -3.836 -6.000 1.00 0.00 C ATOM 217 C ALA A 18 -1.599 -3.262 -4.892 1.00 0.00 C ATOM 218 O ALA A 18 -2.778 -3.602 -4.779 1.00 0.00 O ATOM 219 CB ALA A 18 0.114 -4.991 -5.469 1.00 0.00 C ATOM 0 H ALA A 18 1.136 -3.006 -6.499 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.377 -4.208 -6.788 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.542 -5.751 -5.044 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.692 -5.426 -6.284 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.792 -4.625 -4.698 1.00 0.00 H new ATOM 225 N LEU A 19 -1.017 -2.390 -4.075 1.00 0.00 N ATOM 226 CA LEU A 19 -1.745 -1.769 -2.975 1.00 0.00 C ATOM 227 C LEU A 19 -2.979 -1.032 -3.485 1.00 0.00 C ATOM 228 O LEU A 19 -4.084 -1.222 -2.976 1.00 0.00 O ATOM 229 CB LEU A 19 -0.835 -0.800 -2.218 1.00 0.00 C ATOM 230 CG LEU A 19 -1.329 -0.350 -0.842 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.709 -1.553 0.007 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.268 0.486 -0.142 1.00 0.00 C ATOM 0 H LEU A 19 -0.043 -2.098 -4.154 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.071 -2.558 -2.297 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.141 -1.270 -2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.687 0.086 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.217 0.267 -0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.058 -1.214 0.982 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.503 -2.112 -0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.839 -2.196 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.637 0.797 0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.638 -0.107 -0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.044 1.367 -0.743 1.00 0.00 H new ATOM 244 N LEU A 20 -2.784 -0.192 -4.496 1.00 0.00 N ATOM 245 CA LEU A 20 -3.881 0.573 -5.078 1.00 0.00 C ATOM 246 C LEU A 20 -4.959 -0.355 -5.630 1.00 0.00 C ATOM 247 O LEU A 20 -6.116 -0.292 -5.216 1.00 0.00 O ATOM 248 CB LEU A 20 -3.360 1.485 -6.190 1.00 0.00 C ATOM 249 CG LEU A 20 -2.492 2.662 -5.741 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.802 3.302 -6.935 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.331 3.688 -4.994 1.00 0.00 C ATOM 0 H LEU A 20 -1.876 -0.024 -4.930 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.322 1.185 -4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.783 0.879 -6.889 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.215 1.879 -6.740 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.725 2.286 -5.063 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.189 4.137 -6.596 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.169 2.564 -7.428 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.552 3.664 -7.638 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.698 4.518 -4.682 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.120 4.059 -5.649 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.778 3.223 -4.116 1.00 0.00 H new ATOM 263 N GLU A 21 -4.569 -1.217 -6.564 1.00 0.00 N ATOM 264 CA GLU A 21 -5.503 -2.159 -7.170 1.00 0.00 C ATOM 265 C GLU A 21 -6.377 -2.819 -6.108 1.00 0.00 C ATOM 266 O GLU A 21 -7.603 -2.806 -6.203 1.00 0.00 O ATOM 267 CB GLU A 21 -4.743 -3.228 -7.958 1.00 0.00 C ATOM 268 CG GLU A 21 -3.898 -2.665 -9.089 1.00 0.00 C ATOM 269 CD GLU A 21 -3.079 -3.731 -9.791 1.00 0.00 C ATOM 270 OE1 GLU A 21 -2.636 -4.682 -9.115 1.00 0.00 O ATOM 271 OE2 GLU A 21 -2.883 -3.613 -11.019 1.00 0.00 O ATOM 0 H GLU A 21 -3.614 -1.282 -6.917 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.148 -1.604 -7.852 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.099 -3.781 -7.275 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.458 -3.941 -8.370 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.548 -2.175 -9.814 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.230 -1.901 -8.693 1.00 0.00 H new ATOM 278 N ALA A 22 -5.735 -3.396 -5.097 1.00 0.00 N ATOM 279 CA ALA A 22 -6.452 -4.060 -4.017 1.00 0.00 C ATOM 280 C ALA A 22 -7.300 -3.068 -3.229 1.00 0.00 C ATOM 281 O ALA A 22 -8.458 -3.340 -2.910 1.00 0.00 O ATOM 282 CB ALA A 22 -5.474 -4.772 -3.093 1.00 0.00 C ATOM 0 H ALA A 22 -4.719 -3.416 -5.004 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.121 -4.799 -4.459 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.024 -5.264 -2.291 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.915 -5.517 -3.659 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.782 -4.046 -2.667 1.00 0.00 H new ATOM 288 N VAL A 23 -6.717 -1.915 -2.917 1.00 0.00 N ATOM 289 CA VAL A 23 -7.420 -0.881 -2.167 1.00 0.00 C ATOM 290 C VAL A 23 -8.628 -0.366 -2.940 1.00 0.00 C ATOM 291 O VAL A 23 -9.563 0.183 -2.358 1.00 0.00 O ATOM 292 CB VAL A 23 -6.491 0.304 -1.839 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.275 1.433 -1.188 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.347 -0.148 -0.944 1.00 0.00 C ATOM 0 H VAL A 23 -5.759 -1.673 -3.172 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.756 -1.339 -1.237 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.067 0.679 -2.770 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.602 2.261 -0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.055 1.774 -1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.730 1.075 -0.265 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.701 0.701 -0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.749 -0.550 -0.014 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.770 -0.920 -1.453 1.00 0.00 H new ATOM 304 N MET A 24 -8.603 -0.547 -4.257 1.00 0.00 N ATOM 305 CA MET A 24 -9.698 -0.102 -5.110 1.00 0.00 C ATOM 306 C MET A 24 -10.670 -1.245 -5.388 1.00 0.00 C ATOM 307 O MET A 24 -11.868 -1.024 -5.564 1.00 0.00 O ATOM 308 CB MET A 24 -9.153 0.450 -6.429 1.00 0.00 C ATOM 309 CG MET A 24 -8.106 1.537 -6.246 1.00 0.00 C ATOM 310 SD MET A 24 -8.823 3.189 -6.176 1.00 0.00 S ATOM 311 CE MET A 24 -7.853 4.032 -7.423 1.00 0.00 C ATOM 0 H MET A 24 -7.836 -0.999 -4.756 1.00 0.00 H new ATOM 0 HA MET A 24 -10.235 0.689 -4.586 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.719 -0.368 -7.004 1.00 0.00 H new ATOM 0 HB3 MET A 24 -9.980 0.849 -7.016 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.549 1.348 -5.328 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.392 1.490 -7.068 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.179 5.069 -7.498 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.799 4.002 -7.146 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.989 3.538 -8.385 1.00 0.00 H new ATOM 321 N ASP A 25 -10.146 -2.465 -5.425 1.00 0.00 N ATOM 322 CA ASP A 25 -10.968 -3.643 -5.680 1.00 0.00 C ATOM 323 C ASP A 25 -11.805 -3.997 -4.455 1.00 0.00 C ATOM 324 O ASP A 25 -12.917 -4.510 -4.578 1.00 0.00 O ATOM 325 CB ASP A 25 -10.088 -4.830 -6.072 1.00 0.00 C ATOM 326 CG ASP A 25 -9.901 -4.942 -7.573 1.00 0.00 C ATOM 327 OD1 ASP A 25 -10.908 -5.149 -8.281 1.00 0.00 O ATOM 328 OD2 ASP A 25 -8.748 -4.823 -8.038 1.00 0.00 O ATOM 0 H ASP A 25 -9.156 -2.665 -5.282 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.643 -3.413 -6.505 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.114 -4.730 -5.594 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.535 -5.750 -5.695 1.00 0.00 H new ATOM 333 N CYS A 26 -11.262 -3.720 -3.274 1.00 0.00 N ATOM 334 CA CYS A 26 -11.958 -4.011 -2.026 1.00 0.00 C ATOM 335 C CYS A 26 -12.411 -2.725 -1.343 1.00 0.00 C ATOM 336 O CYS A 26 -13.520 -2.647 -0.816 1.00 0.00 O ATOM 337 CB CYS A 26 -11.053 -4.810 -1.087 1.00 0.00 C ATOM 338 SG CYS A 26 -10.601 -6.446 -1.711 1.00 0.00 S ATOM 0 H CYS A 26 -10.343 -3.295 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.840 -4.606 -2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.143 -4.239 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.556 -4.925 -0.127 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.429 -6.775 -1.256 1.00 0.00 H new ATOM 344 N GLY A 27 -11.544 -1.717 -1.355 1.00 0.00 N ATOM 345 CA GLY A 27 -11.872 -0.448 -0.732 1.00 0.00 C ATOM 346 C GLY A 27 -10.837 -0.019 0.289 1.00 0.00 C ATOM 347 O GLY A 27 -9.738 -0.572 0.340 1.00 0.00 O ATOM 0 H GLY A 27 -10.620 -1.757 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.959 0.319 -1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.845 -0.525 -0.248 1.00 0.00 H new ATOM 351 N PHE A 28 -11.187 0.972 1.102 1.00 0.00 N ATOM 352 CA PHE A 28 -10.279 1.478 2.125 1.00 0.00 C ATOM 353 C PHE A 28 -10.660 0.944 3.503 1.00 0.00 C ATOM 354 O PHE A 28 -11.765 1.180 3.989 1.00 0.00 O ATOM 355 CB PHE A 28 -10.291 3.008 2.137 1.00 0.00 C ATOM 356 CG PHE A 28 -9.350 3.607 3.142 1.00 0.00 C ATOM 357 CD1 PHE A 28 -7.980 3.440 3.013 1.00 0.00 C ATOM 358 CD2 PHE A 28 -9.834 4.338 4.215 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.111 3.991 3.936 1.00 0.00 C ATOM 360 CE2 PHE A 28 -8.969 4.891 5.141 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.606 4.717 5.002 1.00 0.00 C ATOM 0 H PHE A 28 -12.093 1.441 1.072 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.274 1.132 1.886 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.030 3.373 1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.303 3.354 2.348 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.587 2.873 2.182 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -10.899 4.477 4.329 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.046 3.854 3.824 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.359 5.459 5.973 1.00 0.00 H new ATOM 0 HZ PHE A 28 -6.929 5.147 5.725 1.00 0.00 H new ATOM 371 N GLY A 29 -9.735 0.222 4.128 1.00 0.00 N ATOM 372 CA GLY A 29 -9.992 -0.335 5.443 1.00 0.00 C ATOM 373 C GLY A 29 -9.924 -1.849 5.455 1.00 0.00 C ATOM 374 O GLY A 29 -9.649 -2.457 6.489 1.00 0.00 O ATOM 0 H GLY A 29 -8.812 0.013 3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.266 0.064 6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.977 -0.016 5.783 1.00 0.00 H new ATOM 378 N ASN A 30 -10.177 -2.461 4.302 1.00 0.00 N ATOM 379 CA ASN A 30 -10.145 -3.914 4.184 1.00 0.00 C ATOM 380 C ASN A 30 -8.709 -4.424 4.126 1.00 0.00 C ATOM 381 O ASN A 30 -8.365 -5.244 3.275 1.00 0.00 O ATOM 382 CB ASN A 30 -10.908 -4.362 2.936 1.00 0.00 C ATOM 383 CG ASN A 30 -10.197 -3.975 1.654 1.00 0.00 C ATOM 384 OD1 ASN A 30 -9.430 -4.760 1.095 1.00 0.00 O ATOM 385 ND2 ASN A 30 -10.449 -2.760 1.181 1.00 0.00 N ATOM 0 H ASN A 30 -10.406 -1.973 3.436 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.626 -4.336 5.067 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.040 -5.444 2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.904 -3.919 2.944 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.000 -2.444 0.321 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.092 -2.143 1.677 1.00 0.00 H new ATOM 392 N TRP A 31 -7.875 -3.933 5.036 1.00 0.00 N ATOM 393 CA TRP A 31 -6.476 -4.339 5.089 1.00 0.00 C ATOM 394 C TRP A 31 -6.337 -5.844 4.882 1.00 0.00 C ATOM 395 O TRP A 31 -5.396 -6.305 4.237 1.00 0.00 O ATOM 396 CB TRP A 31 -5.857 -3.938 6.429 1.00 0.00 C ATOM 397 CG TRP A 31 -6.029 -2.484 6.751 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.520 -1.955 7.910 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.714 -1.375 5.902 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.528 -0.583 7.833 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.038 -0.202 6.612 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.188 -1.258 4.613 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.854 1.068 6.074 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.005 0.004 4.080 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.337 1.153 4.809 1.00 0.00 C ATOM 0 H TRP A 31 -8.144 -3.253 5.747 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.946 -3.829 4.284 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.308 -4.534 7.222 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.794 -4.177 6.416 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.853 -2.530 8.761 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.847 0.050 8.567 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.929 -2.138 4.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.110 1.955 6.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.599 0.106 3.084 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.182 2.125 4.365 1.00 0.00 H new ATOM 416 N GLN A 32 -7.281 -6.602 5.431 1.00 0.00 N ATOM 417 CA GLN A 32 -7.262 -8.054 5.305 1.00 0.00 C ATOM 418 C GLN A 32 -7.329 -8.475 3.841 1.00 0.00 C ATOM 419 O GLN A 32 -6.365 -9.009 3.294 1.00 0.00 O ATOM 420 CB GLN A 32 -8.430 -8.669 6.079 1.00 0.00 C ATOM 421 CG GLN A 32 -8.610 -10.157 5.827 1.00 0.00 C ATOM 422 CD GLN A 32 -7.825 -11.013 6.802 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.297 -11.319 7.897 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.618 -11.404 6.409 1.00 0.00 N ATOM 0 H GLN A 32 -8.068 -6.235 5.967 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.324 -8.418 5.725 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.274 -8.506 7.145 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.349 -8.149 5.808 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.668 -10.408 5.899 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.295 -10.390 4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.266 -11.127 5.493 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.044 -11.981 7.024 1.00 0.00 H new ATOM 433 N ASP A 33 -8.474 -8.231 3.212 1.00 0.00 N ATOM 434 CA ASP A 33 -8.666 -8.583 1.810 1.00 0.00 C ATOM 435 C ASP A 33 -7.522 -8.051 0.953 1.00 0.00 C ATOM 436 O ASP A 33 -7.061 -8.720 0.029 1.00 0.00 O ATOM 437 CB ASP A 33 -10.000 -8.033 1.302 1.00 0.00 C ATOM 438 CG ASP A 33 -10.593 -8.882 0.195 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.814 -9.506 -0.555 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.836 -8.921 0.078 1.00 0.00 O ATOM 0 H ASP A 33 -9.283 -7.791 3.651 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.677 -9.670 1.733 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.706 -7.977 2.131 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.855 -7.016 0.938 1.00 0.00 H new ATOM 445 N VAL A 34 -7.069 -6.841 1.267 1.00 0.00 N ATOM 446 CA VAL A 34 -5.978 -6.218 0.526 1.00 0.00 C ATOM 447 C VAL A 34 -4.696 -7.034 0.645 1.00 0.00 C ATOM 448 O VAL A 34 -3.924 -7.138 -0.307 1.00 0.00 O ATOM 449 CB VAL A 34 -5.710 -4.785 1.022 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.502 -4.191 0.313 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.939 -3.912 0.819 1.00 0.00 C ATOM 0 H VAL A 34 -7.440 -6.273 2.029 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.285 -6.181 -0.519 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.492 -4.824 2.089 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.328 -3.178 0.677 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.624 -4.804 0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.687 -4.164 -0.761 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.731 -2.903 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.190 -3.878 -0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.777 -4.328 1.377 1.00 0.00 H new ATOM 461 N ALA A 35 -4.476 -7.611 1.822 1.00 0.00 N ATOM 462 CA ALA A 35 -3.289 -8.421 2.065 1.00 0.00 C ATOM 463 C ALA A 35 -3.147 -9.518 1.016 1.00 0.00 C ATOM 464 O ALA A 35 -2.076 -10.101 0.854 1.00 0.00 O ATOM 465 CB ALA A 35 -3.339 -9.025 3.461 1.00 0.00 C ATOM 0 H ALA A 35 -5.104 -7.532 2.622 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.416 -7.772 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.446 -9.627 3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.382 -8.226 4.202 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.224 -9.654 3.554 1.00 0.00 H new ATOM 471 N ASN A 36 -4.236 -9.795 0.306 1.00 0.00 N ATOM 472 CA ASN A 36 -4.233 -10.824 -0.728 1.00 0.00 C ATOM 473 C ASN A 36 -3.074 -10.617 -1.698 1.00 0.00 C ATOM 474 O ASN A 36 -2.196 -11.470 -1.821 1.00 0.00 O ATOM 475 CB ASN A 36 -5.560 -10.814 -1.490 1.00 0.00 C ATOM 476 CG ASN A 36 -6.647 -11.587 -0.769 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.212 -12.538 -1.311 1.00 0.00 O ATOM 478 ND2 ASN A 36 -6.945 -11.182 0.460 1.00 0.00 N ATOM 0 H ASN A 36 -5.131 -9.322 0.428 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.108 -11.792 -0.243 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.885 -9.784 -1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.410 -11.242 -2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.668 -11.664 0.995 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.451 -10.389 0.870 1.00 0.00 H new ATOM 485 N GLN A 37 -3.080 -9.479 -2.385 1.00 0.00 N ATOM 486 CA GLN A 37 -2.030 -9.161 -3.344 1.00 0.00 C ATOM 487 C GLN A 37 -0.847 -8.490 -2.653 1.00 0.00 C ATOM 488 O GLN A 37 0.252 -8.427 -3.204 1.00 0.00 O ATOM 489 CB GLN A 37 -2.575 -8.251 -4.446 1.00 0.00 C ATOM 490 CG GLN A 37 -3.496 -8.964 -5.423 1.00 0.00 C ATOM 491 CD GLN A 37 -3.782 -8.140 -6.663 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.118 -8.290 -7.689 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.774 -7.262 -6.575 1.00 0.00 N ATOM 0 H GLN A 37 -3.800 -8.763 -2.295 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.686 -10.094 -3.790 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.116 -7.423 -3.988 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.739 -7.820 -4.996 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.044 -9.911 -5.717 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.436 -9.201 -4.924 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.298 -7.171 -5.705 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.012 -6.679 -7.377 1.00 0.00 H new ATOM 502 N MET A 38 -1.080 -7.989 -1.445 1.00 0.00 N ATOM 503 CA MET A 38 -0.033 -7.323 -0.679 1.00 0.00 C ATOM 504 C MET A 38 0.674 -8.309 0.247 1.00 0.00 C ATOM 505 O MET A 38 1.620 -7.947 0.947 1.00 0.00 O ATOM 506 CB MET A 38 -0.622 -6.172 0.138 1.00 0.00 C ATOM 507 CG MET A 38 -1.327 -5.124 -0.709 1.00 0.00 C ATOM 508 SD MET A 38 -0.233 -4.363 -1.923 1.00 0.00 S ATOM 509 CE MET A 38 1.170 -3.935 -0.894 1.00 0.00 C ATOM 0 H MET A 38 -1.984 -8.031 -0.975 1.00 0.00 H new ATOM 0 HA MET A 38 0.698 -6.923 -1.382 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.328 -6.576 0.863 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.177 -5.693 0.704 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.170 -5.585 -1.224 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.735 -4.351 -0.058 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.670 -3.059 -1.307 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.826 -3.714 0.117 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.869 -4.771 -0.865 1.00 0.00 H new ATOM 519 N CYS A 39 0.208 -9.553 0.245 1.00 0.00 N ATOM 520 CA CYS A 39 0.796 -10.590 1.085 1.00 0.00 C ATOM 521 C CYS A 39 2.294 -10.363 1.263 1.00 0.00 C ATOM 522 O CYS A 39 2.872 -10.728 2.287 1.00 0.00 O ATOM 523 CB CYS A 39 0.546 -11.971 0.478 1.00 0.00 C ATOM 524 SG CYS A 39 0.459 -13.308 1.692 1.00 0.00 S ATOM 0 H CYS A 39 -0.575 -9.868 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 39 0.321 -10.541 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.387 -11.945 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.341 -12.192 -0.234 1.00 0.00 H new ATOM 0 HG CYS A 39 0.243 -14.435 1.081 1.00 0.00 H new ATOM 530 N THR A 40 2.919 -9.759 0.257 1.00 0.00 N ATOM 531 CA THR A 40 4.349 -9.486 0.299 1.00 0.00 C ATOM 532 C THR A 40 4.747 -8.842 1.623 1.00 0.00 C ATOM 533 O THR A 40 5.926 -8.799 1.975 1.00 0.00 O ATOM 534 CB THR A 40 4.780 -8.563 -0.857 1.00 0.00 C ATOM 535 OG1 THR A 40 3.878 -7.456 -0.962 1.00 0.00 O ATOM 536 CG2 THR A 40 4.812 -9.324 -2.173 1.00 0.00 C ATOM 0 H THR A 40 2.456 -9.450 -0.597 1.00 0.00 H new ATOM 0 HA THR A 40 4.856 -10.445 0.197 1.00 0.00 H new ATOM 0 HB THR A 40 5.783 -8.194 -0.644 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.214 -7.506 -0.243 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.119 -8.652 -2.974 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.521 -10.149 -2.099 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.819 -9.718 -2.390 1.00 0.00 H new ATOM 544 N LYS A 41 3.756 -8.343 2.354 1.00 0.00 N ATOM 545 CA LYS A 41 4.001 -7.702 3.641 1.00 0.00 C ATOM 546 C LYS A 41 2.850 -7.965 4.607 1.00 0.00 C ATOM 547 O LYS A 41 1.922 -8.712 4.296 1.00 0.00 O ATOM 548 CB LYS A 41 4.192 -6.195 3.456 1.00 0.00 C ATOM 549 CG LYS A 41 5.282 -5.838 2.459 1.00 0.00 C ATOM 550 CD LYS A 41 6.654 -5.833 3.111 1.00 0.00 C ATOM 551 CE LYS A 41 7.724 -5.329 2.154 1.00 0.00 C ATOM 552 NZ LYS A 41 9.094 -5.506 2.710 1.00 0.00 N ATOM 0 H LYS A 41 2.775 -8.370 2.077 1.00 0.00 H new ATOM 0 HA LYS A 41 4.911 -8.128 4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.251 -5.756 3.125 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.432 -5.747 4.420 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.272 -6.553 1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.078 -4.856 2.031 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.633 -5.203 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.905 -6.841 3.441 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.645 -5.863 1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.552 -4.274 1.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.794 -5.150 2.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.178 -4.976 3.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.268 -6.515 2.890 1.00 0.00 H new ATOM 566 N THR A 42 2.915 -7.343 5.780 1.00 0.00 N ATOM 567 CA THR A 42 1.879 -7.509 6.791 1.00 0.00 C ATOM 568 C THR A 42 0.750 -6.504 6.592 1.00 0.00 C ATOM 569 O THR A 42 0.993 -5.315 6.382 1.00 0.00 O ATOM 570 CB THR A 42 2.450 -7.348 8.213 1.00 0.00 C ATOM 571 OG1 THR A 42 3.040 -6.052 8.360 1.00 0.00 O ATOM 572 CG2 THR A 42 3.490 -8.420 8.503 1.00 0.00 C ATOM 0 H THR A 42 3.675 -6.720 6.053 1.00 0.00 H new ATOM 0 HA THR A 42 1.486 -8.519 6.678 1.00 0.00 H new ATOM 0 HB THR A 42 1.631 -7.457 8.924 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.399 -5.957 9.267 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.879 -8.286 9.512 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.031 -9.405 8.419 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.307 -8.338 7.786 1.00 0.00 H new ATOM 580 N LYS A 43 -0.485 -6.987 6.661 1.00 0.00 N ATOM 581 CA LYS A 43 -1.653 -6.131 6.490 1.00 0.00 C ATOM 582 C LYS A 43 -1.458 -4.796 7.202 1.00 0.00 C ATOM 583 O LYS A 43 -1.951 -3.764 6.750 1.00 0.00 O ATOM 584 CB LYS A 43 -2.905 -6.829 7.026 1.00 0.00 C ATOM 585 CG LYS A 43 -3.091 -6.678 8.526 1.00 0.00 C ATOM 586 CD LYS A 43 -4.299 -7.457 9.019 1.00 0.00 C ATOM 587 CE LYS A 43 -3.936 -8.895 9.355 1.00 0.00 C ATOM 588 NZ LYS A 43 -5.081 -9.821 9.138 1.00 0.00 N ATOM 0 H LYS A 43 -0.704 -7.968 6.834 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.779 -5.939 5.424 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.781 -6.426 6.517 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.853 -7.890 6.780 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.196 -7.027 9.042 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.211 -5.623 8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.712 -6.969 9.902 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.077 -7.446 8.255 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.093 -9.210 8.740 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.613 -8.955 10.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.793 -10.791 9.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.877 -9.536 9.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.374 -9.784 8.141 1.00 0.00 H new ATOM 602 N GLU A 44 -0.735 -4.826 8.317 1.00 0.00 N ATOM 603 CA GLU A 44 -0.475 -3.617 9.091 1.00 0.00 C ATOM 604 C GLU A 44 0.403 -2.647 8.305 1.00 0.00 C ATOM 605 O GLU A 44 0.174 -1.438 8.318 1.00 0.00 O ATOM 606 CB GLU A 44 0.198 -3.970 10.419 1.00 0.00 C ATOM 607 CG GLU A 44 -0.674 -4.805 11.341 1.00 0.00 C ATOM 608 CD GLU A 44 -0.106 -4.912 12.743 1.00 0.00 C ATOM 609 OE1 GLU A 44 0.756 -5.787 12.968 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.524 -4.121 13.614 1.00 0.00 O ATOM 0 H GLU A 44 -0.319 -5.673 8.704 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.430 -3.133 9.294 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.121 -4.513 10.216 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.476 -3.049 10.932 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.670 -4.365 11.389 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.787 -5.805 10.921 1.00 0.00 H new ATOM 617 N GLU A 45 1.408 -3.187 7.622 1.00 0.00 N ATOM 618 CA GLU A 45 2.320 -2.369 6.832 1.00 0.00 C ATOM 619 C GLU A 45 1.623 -1.821 5.590 1.00 0.00 C ATOM 620 O GLU A 45 1.914 -0.712 5.141 1.00 0.00 O ATOM 621 CB GLU A 45 3.548 -3.185 6.422 1.00 0.00 C ATOM 622 CG GLU A 45 4.577 -3.334 7.530 1.00 0.00 C ATOM 623 CD GLU A 45 5.591 -2.207 7.539 1.00 0.00 C ATOM 624 OE1 GLU A 45 5.255 -1.109 8.029 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.722 -2.423 7.055 1.00 0.00 O ATOM 0 H GLU A 45 1.611 -4.186 7.600 1.00 0.00 H new ATOM 0 HA GLU A 45 2.640 -1.529 7.449 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.225 -4.176 6.102 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.019 -2.710 5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.067 -3.367 8.493 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.097 -4.285 7.413 1.00 0.00 H new ATOM 632 N CYS A 46 0.702 -2.605 5.042 1.00 0.00 N ATOM 633 CA CYS A 46 -0.037 -2.200 3.851 1.00 0.00 C ATOM 634 C CYS A 46 -0.856 -0.942 4.121 1.00 0.00 C ATOM 635 O CYS A 46 -1.141 -0.168 3.208 1.00 0.00 O ATOM 636 CB CYS A 46 -0.955 -3.331 3.385 1.00 0.00 C ATOM 637 SG CYS A 46 -0.114 -4.914 3.147 1.00 0.00 S ATOM 0 H CYS A 46 0.449 -3.525 5.403 1.00 0.00 H new ATOM 0 HA CYS A 46 0.684 -1.980 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.753 -3.462 4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.427 -3.038 2.447 1.00 0.00 H new ATOM 0 HG CYS A 46 0.485 -5.257 4.249 1.00 0.00 H new ATOM 643 N GLU A 47 -1.232 -0.746 5.381 1.00 0.00 N ATOM 644 CA GLU A 47 -2.020 0.417 5.770 1.00 0.00 C ATOM 645 C GLU A 47 -1.133 1.649 5.925 1.00 0.00 C ATOM 646 O GLU A 47 -1.271 2.624 5.186 1.00 0.00 O ATOM 647 CB GLU A 47 -2.763 0.142 7.079 1.00 0.00 C ATOM 648 CG GLU A 47 -3.199 1.402 7.808 1.00 0.00 C ATOM 649 CD GLU A 47 -3.713 1.120 9.207 1.00 0.00 C ATOM 650 OE1 GLU A 47 -2.936 0.585 10.026 1.00 0.00 O ATOM 651 OE2 GLU A 47 -4.890 1.433 9.482 1.00 0.00 O ATOM 0 H GLU A 47 -1.004 -1.377 6.149 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.747 0.611 4.981 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.642 -0.467 6.867 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.120 -0.444 7.736 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.358 2.093 7.867 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.980 1.899 7.232 1.00 0.00 H new ATOM 658 N LYS A 48 -0.223 1.598 6.892 1.00 0.00 N ATOM 659 CA LYS A 48 0.688 2.707 7.145 1.00 0.00 C ATOM 660 C LYS A 48 1.280 3.234 5.842 1.00 0.00 C ATOM 661 O LYS A 48 1.163 4.420 5.530 1.00 0.00 O ATOM 662 CB LYS A 48 1.811 2.267 8.087 1.00 0.00 C ATOM 663 CG LYS A 48 1.329 1.901 9.480 1.00 0.00 C ATOM 664 CD LYS A 48 0.989 3.138 10.295 1.00 0.00 C ATOM 665 CE LYS A 48 0.869 2.814 11.776 1.00 0.00 C ATOM 666 NZ LYS A 48 -0.444 2.192 12.103 1.00 0.00 N ATOM 0 H LYS A 48 -0.097 0.799 7.514 1.00 0.00 H new ATOM 0 HA LYS A 48 0.121 3.510 7.616 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.323 1.409 7.652 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.544 3.070 8.165 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.450 1.260 9.405 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.100 1.326 9.993 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.760 3.895 10.148 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.052 3.564 9.938 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.673 2.138 12.066 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.994 3.727 12.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.487 1.986 13.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.211 2.847 11.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.552 1.308 11.566 1.00 0.00 H new ATOM 680 N HIS A 49 1.914 2.346 5.083 1.00 0.00 N ATOM 681 CA HIS A 49 2.522 2.722 3.812 1.00 0.00 C ATOM 682 C HIS A 49 1.537 3.504 2.949 1.00 0.00 C ATOM 683 O HIS A 49 1.872 4.557 2.407 1.00 0.00 O ATOM 684 CB HIS A 49 2.998 1.477 3.062 1.00 0.00 C ATOM 685 CG HIS A 49 3.646 1.781 1.747 1.00 0.00 C ATOM 686 ND1 HIS A 49 4.915 2.310 1.638 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.195 1.625 0.480 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.215 2.469 0.362 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.189 2.060 -0.362 1.00 0.00 N ATOM 0 H HIS A 49 2.020 1.361 5.326 1.00 0.00 H new ATOM 0 HA HIS A 49 3.380 3.360 4.023 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.705 0.933 3.689 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.147 0.817 2.894 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.526 2.542 2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.233 1.232 0.186 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.142 2.866 -0.024 1.00 0.00 H new ATOM 698 N TYR A 50 0.322 2.982 2.825 1.00 0.00 N ATOM 699 CA TYR A 50 -0.711 3.630 2.026 1.00 0.00 C ATOM 700 C TYR A 50 -0.961 5.055 2.510 1.00 0.00 C ATOM 701 O TYR A 50 -0.768 6.018 1.768 1.00 0.00 O ATOM 702 CB TYR A 50 -2.010 2.825 2.082 1.00 0.00 C ATOM 703 CG TYR A 50 -3.147 3.455 1.311 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.837 4.549 1.822 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.534 2.958 0.073 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.877 5.128 1.122 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.572 3.532 -0.635 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.241 4.616 -0.106 1.00 0.00 C ATOM 709 OH TYR A 50 -6.276 5.190 -0.808 1.00 0.00 O ATOM 0 H TYR A 50 0.028 2.111 3.268 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.362 3.672 0.994 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.825 1.825 1.688 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.310 2.707 3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.555 4.953 2.783 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.014 2.108 -0.343 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.402 5.977 1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.858 3.134 -1.597 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.404 4.711 -1.653 1.00 0.00 H new ATOM 719 N MET A 51 -1.391 5.181 3.761 1.00 0.00 N ATOM 720 CA MET A 51 -1.666 6.488 4.347 1.00 0.00 C ATOM 721 C MET A 51 -0.399 7.335 4.404 1.00 0.00 C ATOM 722 O MET A 51 -0.451 8.529 4.701 1.00 0.00 O ATOM 723 CB MET A 51 -2.250 6.328 5.752 1.00 0.00 C ATOM 724 CG MET A 51 -3.603 5.634 5.772 1.00 0.00 C ATOM 725 SD MET A 51 -4.637 6.169 7.148 1.00 0.00 S ATOM 726 CE MET A 51 -5.220 7.750 6.540 1.00 0.00 C ATOM 0 H MET A 51 -1.557 4.394 4.389 1.00 0.00 H new ATOM 0 HA MET A 51 -2.394 6.996 3.715 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.550 5.760 6.365 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.349 7.312 6.210 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.122 5.831 4.834 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.453 4.556 5.833 1.00 0.00 H new ATOM 0 HE1 MET A 51 -5.346 8.437 7.376 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.493 8.161 5.839 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.176 7.615 6.034 1.00 0.00 H new ATOM 736 N LYS A 52 0.738 6.711 4.117 1.00 0.00 N ATOM 737 CA LYS A 52 2.019 7.408 4.135 1.00 0.00 C ATOM 738 C LYS A 52 2.135 8.363 2.951 1.00 0.00 C ATOM 739 O LYS A 52 2.229 9.577 3.127 1.00 0.00 O ATOM 740 CB LYS A 52 3.171 6.401 4.107 1.00 0.00 C ATOM 741 CG LYS A 52 4.419 6.885 4.824 1.00 0.00 C ATOM 742 CD LYS A 52 5.375 7.582 3.871 1.00 0.00 C ATOM 743 CE LYS A 52 5.101 9.077 3.802 1.00 0.00 C ATOM 744 NZ LYS A 52 6.341 9.857 3.535 1.00 0.00 N ATOM 0 H LYS A 52 0.799 5.723 3.869 1.00 0.00 H new ATOM 0 HA LYS A 52 2.075 7.990 5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.839 5.469 4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.422 6.177 3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.138 7.570 5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.922 6.039 5.291 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.402 7.414 4.196 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.280 7.147 2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.371 9.276 3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.659 9.409 4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.112 10.871 3.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.029 9.687 4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.750 9.559 2.626 1.00 0.00 H new