USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 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 Single : A 12 THR OG1 : rot -117:sc= -0.189 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 156:sc= -3.73! USER MOD Single : A 30 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.12) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.821 F(o=-1.7!,f=-0.82) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 MET CE :methyl -155:sc= -0.472 (180deg=-1.84) USER MOD Single : A 39 CYS SG : rot 39:sc= 0.942 USER MOD Single : A 40 THR OG1 : rot 1:sc= -0.535 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.861 USER MOD Single : A 43 LYS NZ :NH3+ -138:sc= -0.766 (180deg=-2.11!) USER MOD Single : A 46 CYS SG : rot 49:sc= 0.0746 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.0199 X(o=-0.02,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.429 -2.340 -3.102 1.00 0.00 N ATOM 128 CA THR A 12 8.762 -2.502 -4.512 1.00 0.00 C ATOM 129 C THR A 12 7.675 -1.916 -5.405 1.00 0.00 C ATOM 130 O THR A 12 6.549 -1.691 -4.962 1.00 0.00 O ATOM 131 CB THR A 12 8.964 -3.985 -4.874 1.00 0.00 C ATOM 132 OG1 THR A 12 7.729 -4.696 -4.733 1.00 0.00 O ATOM 133 CG2 THR A 12 10.024 -4.620 -3.987 1.00 0.00 C ATOM 0 HA THR A 12 9.695 -1.964 -4.680 1.00 0.00 H new ATOM 0 HB THR A 12 9.299 -4.040 -5.910 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.823 -5.381 -4.038 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.149 -5.667 -4.262 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.970 -4.095 -4.118 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.714 -4.553 -2.944 1.00 0.00 H new ATOM 141 N ALA A 13 8.018 -1.671 -6.665 1.00 0.00 N ATOM 142 CA ALA A 13 7.070 -1.113 -7.621 1.00 0.00 C ATOM 143 C ALA A 13 5.803 -1.959 -7.694 1.00 0.00 C ATOM 144 O ALA A 13 4.695 -1.428 -7.764 1.00 0.00 O ATOM 145 CB ALA A 13 7.711 -0.999 -8.996 1.00 0.00 C ATOM 0 H ALA A 13 8.946 -1.850 -7.048 1.00 0.00 H new ATOM 0 HA ALA A 13 6.791 -0.116 -7.279 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.991 -0.581 -9.699 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.583 -0.347 -8.938 1.00 0.00 H new ATOM 0 HB3 ALA A 13 8.019 -1.987 -9.337 1.00 0.00 H new ATOM 151 N GLN A 14 5.975 -3.277 -7.679 1.00 0.00 N ATOM 152 CA GLN A 14 4.845 -4.195 -7.746 1.00 0.00 C ATOM 153 C GLN A 14 3.917 -4.004 -6.551 1.00 0.00 C ATOM 154 O GLN A 14 2.697 -3.958 -6.702 1.00 0.00 O ATOM 155 CB GLN A 14 5.339 -5.642 -7.798 1.00 0.00 C ATOM 156 CG GLN A 14 6.155 -5.963 -9.039 1.00 0.00 C ATOM 157 CD GLN A 14 6.655 -7.393 -9.055 1.00 0.00 C ATOM 158 OE1 GLN A 14 5.894 -8.332 -8.820 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.942 -7.567 -9.334 1.00 0.00 N ATOM 0 H GLN A 14 6.886 -3.732 -7.621 1.00 0.00 H new ATOM 0 HA GLN A 14 4.285 -3.977 -8.655 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.944 -5.842 -6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.480 -6.312 -7.755 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.546 -5.785 -9.925 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.006 -5.284 -9.095 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.537 -6.760 -9.523 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.336 -8.508 -9.360 1.00 0.00 H new ATOM 168 N GLU A 15 4.505 -3.894 -5.363 1.00 0.00 N ATOM 169 CA GLU A 15 3.730 -3.710 -4.142 1.00 0.00 C ATOM 170 C GLU A 15 2.907 -2.426 -4.209 1.00 0.00 C ATOM 171 O GLU A 15 1.722 -2.419 -3.878 1.00 0.00 O ATOM 172 CB GLU A 15 4.656 -3.672 -2.925 1.00 0.00 C ATOM 173 CG GLU A 15 4.955 -5.045 -2.346 1.00 0.00 C ATOM 174 CD GLU A 15 5.688 -5.943 -3.324 1.00 0.00 C ATOM 175 OE1 GLU A 15 5.146 -6.190 -4.422 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.801 -6.399 -2.992 1.00 0.00 O ATOM 0 H GLU A 15 5.514 -3.929 -5.221 1.00 0.00 H new ATOM 0 HA GLU A 15 3.048 -4.554 -4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.594 -3.194 -3.207 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.202 -3.052 -2.152 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.555 -4.932 -1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.021 -5.522 -2.050 1.00 0.00 H new ATOM 183 N GLU A 16 3.546 -1.342 -4.638 1.00 0.00 N ATOM 184 CA GLU A 16 2.874 -0.053 -4.747 1.00 0.00 C ATOM 185 C GLU A 16 1.602 -0.171 -5.581 1.00 0.00 C ATOM 186 O GLU A 16 0.517 0.197 -5.132 1.00 0.00 O ATOM 187 CB GLU A 16 3.811 0.985 -5.369 1.00 0.00 C ATOM 188 CG GLU A 16 4.888 1.480 -4.419 1.00 0.00 C ATOM 189 CD GLU A 16 5.498 2.795 -4.864 1.00 0.00 C ATOM 190 OE1 GLU A 16 5.593 3.023 -6.088 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.881 3.598 -3.986 1.00 0.00 O ATOM 0 H GLU A 16 4.527 -1.331 -4.915 1.00 0.00 H new ATOM 0 HA GLU A 16 2.600 0.271 -3.743 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.286 0.552 -6.249 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.221 1.836 -5.711 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.462 1.600 -3.423 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.673 0.727 -4.341 1.00 0.00 H new ATOM 198 N MET A 17 1.745 -0.686 -6.797 1.00 0.00 N ATOM 199 CA MET A 17 0.607 -0.853 -7.694 1.00 0.00 C ATOM 200 C MET A 17 -0.417 -1.815 -7.100 1.00 0.00 C ATOM 201 O MET A 17 -1.617 -1.541 -7.107 1.00 0.00 O ATOM 202 CB MET A 17 1.076 -1.367 -9.057 1.00 0.00 C ATOM 203 CG MET A 17 2.083 -0.454 -9.737 1.00 0.00 C ATOM 204 SD MET A 17 1.449 1.216 -9.986 1.00 0.00 S ATOM 205 CE MET A 17 1.958 1.522 -11.676 1.00 0.00 C ATOM 0 H MET A 17 2.637 -0.995 -7.184 1.00 0.00 H new ATOM 0 HA MET A 17 0.133 0.120 -7.824 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.520 -2.354 -8.931 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.210 -1.488 -9.708 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.990 -0.408 -9.135 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.361 -0.880 -10.701 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.638 2.519 -11.978 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.043 1.453 -11.747 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.503 0.781 -12.333 1.00 0.00 H new ATOM 215 N ALA A 18 0.065 -2.943 -6.587 1.00 0.00 N ATOM 216 CA ALA A 18 -0.809 -3.944 -5.988 1.00 0.00 C ATOM 217 C ALA A 18 -1.588 -3.360 -4.814 1.00 0.00 C ATOM 218 O ALA A 18 -2.725 -3.757 -4.552 1.00 0.00 O ATOM 219 CB ALA A 18 0.002 -5.150 -5.538 1.00 0.00 C ATOM 0 H ALA A 18 1.056 -3.186 -6.574 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.527 -4.264 -6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.663 -5.890 -5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.509 -5.589 -6.397 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.742 -4.837 -4.801 1.00 0.00 H new ATOM 225 N LEU A 19 -0.971 -2.417 -4.111 1.00 0.00 N ATOM 226 CA LEU A 19 -1.608 -1.779 -2.964 1.00 0.00 C ATOM 227 C LEU A 19 -2.821 -0.964 -3.398 1.00 0.00 C ATOM 228 O LEU A 19 -3.846 -0.944 -2.715 1.00 0.00 O ATOM 229 CB LEU A 19 -0.607 -0.878 -2.237 1.00 0.00 C ATOM 230 CG LEU A 19 -1.018 -0.410 -0.840 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.484 -1.587 0.002 1.00 0.00 C ATOM 232 CD2 LEU A 19 0.136 0.312 -0.160 1.00 0.00 C ATOM 0 H LEU A 19 -0.031 -2.077 -4.315 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.945 -2.562 -2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.340 -1.412 -2.156 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.425 0.002 -2.854 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.849 0.288 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.772 -1.234 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.340 -2.061 -0.478 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.674 -2.310 0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.173 0.638 0.833 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.986 -0.364 -0.071 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.423 1.180 -0.754 1.00 0.00 H new ATOM 244 N LEU A 20 -2.700 -0.294 -4.539 1.00 0.00 N ATOM 245 CA LEU A 20 -3.788 0.522 -5.066 1.00 0.00 C ATOM 246 C LEU A 20 -4.891 -0.354 -5.652 1.00 0.00 C ATOM 247 O LEU A 20 -6.055 -0.238 -5.273 1.00 0.00 O ATOM 248 CB LEU A 20 -3.261 1.481 -6.135 1.00 0.00 C ATOM 249 CG LEU A 20 -2.366 2.616 -5.636 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.776 3.386 -6.807 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.147 3.549 -4.722 1.00 0.00 C ATOM 0 H LEU A 20 -1.859 -0.300 -5.117 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.207 1.100 -4.243 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.703 0.902 -6.871 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.114 1.919 -6.654 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.546 2.181 -5.064 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.142 4.189 -6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.181 2.712 -7.423 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.582 3.809 -7.407 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.494 4.351 -4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.987 3.976 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.520 2.990 -3.864 1.00 0.00 H new ATOM 263 N GLU A 21 -4.514 -1.231 -6.577 1.00 0.00 N ATOM 264 CA GLU A 21 -5.471 -2.128 -7.214 1.00 0.00 C ATOM 265 C GLU A 21 -6.326 -2.841 -6.171 1.00 0.00 C ATOM 266 O GLU A 21 -7.553 -2.851 -6.259 1.00 0.00 O ATOM 267 CB GLU A 21 -4.742 -3.156 -8.082 1.00 0.00 C ATOM 268 CG GLU A 21 -3.917 -2.536 -9.197 1.00 0.00 C ATOM 269 CD GLU A 21 -4.665 -1.444 -9.938 1.00 0.00 C ATOM 270 OE1 GLU A 21 -5.383 -1.769 -10.907 1.00 0.00 O ATOM 271 OE2 GLU A 21 -4.532 -0.265 -9.549 1.00 0.00 O ATOM 0 H GLU A 21 -3.553 -1.339 -6.902 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.126 -1.529 -7.847 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.089 -3.756 -7.448 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.474 -3.835 -8.518 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.999 -2.123 -8.778 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.624 -3.313 -9.902 1.00 0.00 H new ATOM 278 N ALA A 22 -5.667 -3.438 -5.183 1.00 0.00 N ATOM 279 CA ALA A 22 -6.365 -4.153 -4.122 1.00 0.00 C ATOM 280 C ALA A 22 -7.374 -3.249 -3.422 1.00 0.00 C ATOM 281 O ALA A 22 -8.548 -3.596 -3.292 1.00 0.00 O ATOM 282 CB ALA A 22 -5.368 -4.711 -3.116 1.00 0.00 C ATOM 0 H ALA A 22 -4.651 -3.440 -5.096 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.910 -4.981 -4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.904 -5.242 -2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.688 -5.398 -3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.797 -3.893 -2.677 1.00 0.00 H new ATOM 288 N VAL A 23 -6.909 -2.088 -2.973 1.00 0.00 N ATOM 289 CA VAL A 23 -7.772 -1.133 -2.287 1.00 0.00 C ATOM 290 C VAL A 23 -8.997 -0.796 -3.128 1.00 0.00 C ATOM 291 O VAL A 23 -10.121 -0.779 -2.627 1.00 0.00 O ATOM 292 CB VAL A 23 -7.017 0.168 -1.955 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.955 1.183 -1.319 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.833 -0.121 -1.044 1.00 0.00 C ATOM 0 H VAL A 23 -5.940 -1.786 -3.072 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.092 -1.606 -1.358 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.636 0.594 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.404 2.095 -1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.766 1.412 -2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.368 0.770 -0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.311 0.809 -0.820 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.189 -0.570 -0.117 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.150 -0.809 -1.542 1.00 0.00 H new ATOM 304 N MET A 24 -8.772 -0.529 -4.411 1.00 0.00 N ATOM 305 CA MET A 24 -9.859 -0.194 -5.323 1.00 0.00 C ATOM 306 C MET A 24 -10.798 -1.382 -5.510 1.00 0.00 C ATOM 307 O MET A 24 -12.019 -1.227 -5.504 1.00 0.00 O ATOM 308 CB MET A 24 -9.300 0.247 -6.677 1.00 0.00 C ATOM 309 CG MET A 24 -8.392 1.463 -6.592 1.00 0.00 C ATOM 310 SD MET A 24 -9.226 2.906 -5.904 1.00 0.00 S ATOM 311 CE MET A 24 -9.270 3.985 -7.333 1.00 0.00 C ATOM 0 H MET A 24 -7.847 -0.538 -4.842 1.00 0.00 H new ATOM 0 HA MET A 24 -10.425 0.629 -4.886 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.745 -0.581 -7.119 1.00 0.00 H new ATOM 0 HB3 MET A 24 -10.129 0.469 -7.348 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.525 1.222 -5.977 1.00 0.00 H new ATOM 0 HG3 MET A 24 -8.020 1.704 -7.588 1.00 0.00 H new ATOM 0 HE1 MET A 24 -9.758 4.922 -7.066 1.00 0.00 H new ATOM 0 HE2 MET A 24 -8.253 4.188 -7.667 1.00 0.00 H new ATOM 0 HE3 MET A 24 -9.826 3.502 -8.136 1.00 0.00 H new ATOM 321 N ASP A 25 -10.220 -2.566 -5.676 1.00 0.00 N ATOM 322 CA ASP A 25 -11.005 -3.781 -5.865 1.00 0.00 C ATOM 323 C ASP A 25 -11.894 -4.046 -4.654 1.00 0.00 C ATOM 324 O ASP A 25 -13.113 -4.167 -4.782 1.00 0.00 O ATOM 325 CB ASP A 25 -10.083 -4.977 -6.107 1.00 0.00 C ATOM 326 CG ASP A 25 -10.725 -6.034 -6.984 1.00 0.00 C ATOM 327 OD1 ASP A 25 -11.415 -6.919 -6.437 1.00 0.00 O ATOM 328 OD2 ASP A 25 -10.536 -5.977 -8.217 1.00 0.00 O ATOM 0 H ASP A 25 -9.210 -2.711 -5.684 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.642 -3.641 -6.738 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.161 -4.632 -6.574 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.809 -5.421 -5.150 1.00 0.00 H new ATOM 333 N CYS A 26 -11.277 -4.136 -3.481 1.00 0.00 N ATOM 334 CA CYS A 26 -12.013 -4.388 -2.248 1.00 0.00 C ATOM 335 C CYS A 26 -12.501 -3.083 -1.628 1.00 0.00 C ATOM 336 O CYS A 26 -13.702 -2.829 -1.555 1.00 0.00 O ATOM 337 CB CYS A 26 -11.133 -5.143 -1.250 1.00 0.00 C ATOM 338 SG CYS A 26 -10.402 -6.659 -1.910 1.00 0.00 S ATOM 0 H CYS A 26 -10.269 -4.038 -3.358 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.882 -5.000 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.333 -4.483 -0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.729 -5.392 -0.372 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.326 -6.949 -1.241 1.00 0.00 H new ATOM 344 N GLY A 27 -11.559 -2.257 -1.181 1.00 0.00 N ATOM 345 CA GLY A 27 -11.912 -0.989 -0.572 1.00 0.00 C ATOM 346 C GLY A 27 -10.966 -0.599 0.546 1.00 0.00 C ATOM 347 O GLY A 27 -9.938 -1.244 0.753 1.00 0.00 O ATOM 0 H GLY A 27 -10.558 -2.444 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.909 -0.210 -1.334 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.928 -1.048 -0.180 1.00 0.00 H new ATOM 351 N PHE A 28 -11.312 0.461 1.270 1.00 0.00 N ATOM 352 CA PHE A 28 -10.485 0.937 2.372 1.00 0.00 C ATOM 353 C PHE A 28 -10.883 0.264 3.682 1.00 0.00 C ATOM 354 O PHE A 28 -12.044 -0.090 3.883 1.00 0.00 O ATOM 355 CB PHE A 28 -10.606 2.456 2.509 1.00 0.00 C ATOM 356 CG PHE A 28 -9.543 3.067 3.376 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.252 3.232 2.901 1.00 0.00 C ATOM 358 CD2 PHE A 28 -9.834 3.475 4.668 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.271 3.794 3.697 1.00 0.00 C ATOM 360 CE2 PHE A 28 -8.858 4.038 5.468 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.575 4.196 4.983 1.00 0.00 C ATOM 0 H PHE A 28 -12.160 1.006 1.113 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.449 0.680 2.152 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.558 2.907 1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.585 2.698 2.923 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -8.009 2.918 1.897 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -10.835 3.352 5.054 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.269 3.918 3.314 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.099 4.354 6.472 1.00 0.00 H new ATOM 0 HZ PHE A 28 -6.810 4.633 5.608 1.00 0.00 H new ATOM 371 N GLY A 29 -9.910 0.091 4.572 1.00 0.00 N ATOM 372 CA GLY A 29 -10.178 -0.540 5.851 1.00 0.00 C ATOM 373 C GLY A 29 -10.078 -2.051 5.785 1.00 0.00 C ATOM 374 O GLY A 29 -9.795 -2.705 6.787 1.00 0.00 O ATOM 0 H GLY A 29 -8.941 0.377 4.430 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.473 -0.164 6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.176 -0.260 6.189 1.00 0.00 H new ATOM 378 N ASN A 30 -10.314 -2.606 4.601 1.00 0.00 N ATOM 379 CA ASN A 30 -10.251 -4.051 4.408 1.00 0.00 C ATOM 380 C ASN A 30 -8.805 -4.519 4.273 1.00 0.00 C ATOM 381 O ASN A 30 -8.484 -5.330 3.404 1.00 0.00 O ATOM 382 CB ASN A 30 -11.048 -4.456 3.167 1.00 0.00 C ATOM 383 CG ASN A 30 -12.311 -3.634 2.997 1.00 0.00 C ATOM 384 OD1 ASN A 30 -13.104 -3.493 3.929 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.505 -3.086 1.803 1.00 0.00 N ATOM 0 H ASN A 30 -10.550 -2.078 3.761 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.689 -4.529 5.284 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.421 -4.341 2.283 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.311 -5.511 3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.337 -2.522 1.630 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.822 -3.229 1.059 1.00 0.00 H new ATOM 392 N TRP A 31 -7.939 -4.004 5.138 1.00 0.00 N ATOM 393 CA TRP A 31 -6.528 -4.370 5.116 1.00 0.00 C ATOM 394 C TRP A 31 -6.358 -5.872 4.913 1.00 0.00 C ATOM 395 O TRP A 31 -5.406 -6.316 4.272 1.00 0.00 O ATOM 396 CB TRP A 31 -5.847 -3.938 6.415 1.00 0.00 C ATOM 397 CG TRP A 31 -6.003 -2.477 6.710 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.470 -1.920 7.866 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.693 -1.388 5.834 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.469 -0.550 7.762 1.00 0.00 N ATOM 401 CE2 TRP A 31 -5.996 -0.198 6.525 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.187 -1.302 4.534 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.811 1.059 5.957 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.004 -0.053 3.972 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.314 1.114 4.683 1.00 0.00 C ATOM 0 H TRP A 31 -8.189 -3.332 5.863 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.058 -3.854 4.279 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.260 -4.515 7.243 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.785 -4.178 6.358 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.793 -2.475 8.735 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.771 0.100 8.488 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.943 -2.196 3.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.051 1.960 6.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.615 0.025 2.967 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.158 2.075 4.217 1.00 0.00 H new ATOM 416 N GLN A 32 -7.286 -6.648 5.463 1.00 0.00 N ATOM 417 CA GLN A 32 -7.238 -8.100 5.342 1.00 0.00 C ATOM 418 C GLN A 32 -7.346 -8.528 3.882 1.00 0.00 C ATOM 419 O GLN A 32 -6.477 -9.230 3.365 1.00 0.00 O ATOM 420 CB GLN A 32 -8.362 -8.739 6.158 1.00 0.00 C ATOM 421 CG GLN A 32 -8.525 -10.229 5.907 1.00 0.00 C ATOM 422 CD GLN A 32 -7.685 -11.074 6.845 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.140 -11.470 7.918 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.451 -11.355 6.444 1.00 0.00 N ATOM 0 H GLN A 32 -8.080 -6.295 5.997 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.278 -8.440 5.731 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.167 -8.577 7.218 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.300 -8.235 5.925 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.575 -10.500 6.021 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.248 -10.452 4.877 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.114 -11.006 5.547 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.839 -11.920 7.033 1.00 0.00 H new ATOM 433 N ASP A 33 -8.418 -8.102 3.224 1.00 0.00 N ATOM 434 CA ASP A 33 -8.640 -8.441 1.823 1.00 0.00 C ATOM 435 C ASP A 33 -7.486 -7.947 0.955 1.00 0.00 C ATOM 436 O ASP A 33 -7.007 -8.662 0.075 1.00 0.00 O ATOM 437 CB ASP A 33 -9.957 -7.838 1.332 1.00 0.00 C ATOM 438 CG ASP A 33 -10.604 -8.671 0.243 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.864 -9.301 -0.540 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.851 -8.691 0.173 1.00 0.00 O ATOM 0 H ASP A 33 -9.147 -7.521 3.638 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.694 -9.527 1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.646 -7.744 2.172 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.775 -6.831 0.956 1.00 0.00 H new ATOM 445 N VAL A 34 -7.045 -6.719 1.209 1.00 0.00 N ATOM 446 CA VAL A 34 -5.948 -6.129 0.451 1.00 0.00 C ATOM 447 C VAL A 34 -4.673 -6.953 0.598 1.00 0.00 C ATOM 448 O VAL A 34 -3.897 -7.087 -0.348 1.00 0.00 O ATOM 449 CB VAL A 34 -5.667 -4.684 0.903 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.515 -4.089 0.107 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.918 -3.830 0.764 1.00 0.00 C ATOM 0 H VAL A 34 -7.431 -6.114 1.934 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.254 -6.122 -0.595 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.380 -4.700 1.954 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.331 -3.068 0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.618 -4.688 0.262 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.769 -4.084 -0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.701 -2.812 1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.237 -3.819 -0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.713 -4.246 1.383 1.00 0.00 H new ATOM 461 N ALA A 35 -4.465 -7.502 1.789 1.00 0.00 N ATOM 462 CA ALA A 35 -3.285 -8.315 2.060 1.00 0.00 C ATOM 463 C ALA A 35 -3.148 -9.439 1.038 1.00 0.00 C ATOM 464 O ALA A 35 -2.081 -10.035 0.897 1.00 0.00 O ATOM 465 CB ALA A 35 -3.349 -8.885 3.469 1.00 0.00 C ATOM 0 H ALA A 35 -5.098 -7.399 2.582 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.406 -7.675 1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.462 -9.490 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.392 -8.069 4.190 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.239 -9.506 3.570 1.00 0.00 H new ATOM 471 N ASN A 36 -4.235 -9.725 0.329 1.00 0.00 N ATOM 472 CA ASN A 36 -4.236 -10.779 -0.678 1.00 0.00 C ATOM 473 C ASN A 36 -3.066 -10.610 -1.643 1.00 0.00 C ATOM 474 O ASN A 36 -2.200 -11.478 -1.741 1.00 0.00 O ATOM 475 CB ASN A 36 -5.555 -10.773 -1.453 1.00 0.00 C ATOM 476 CG ASN A 36 -6.651 -11.536 -0.734 1.00 0.00 C ATOM 477 OD1 ASN A 36 -6.928 -11.147 0.505 1.00 0.00 O flip ATOM 478 ND2 ASN A 36 -7.240 -12.465 -1.287 1.00 0.00 N flip ATOM 0 H ASN A 36 -5.127 -9.241 0.434 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.128 -11.735 -0.166 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.876 -9.743 -1.611 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.397 -11.212 -2.438 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.994 -12.729 -2.241 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.974 -12.970 -0.791 1.00 0.00 H new ATOM 485 N GLN A 37 -3.049 -9.486 -2.353 1.00 0.00 N ATOM 486 CA GLN A 37 -1.986 -9.203 -3.310 1.00 0.00 C ATOM 487 C GLN A 37 -0.801 -8.532 -2.624 1.00 0.00 C ATOM 488 O GLN A 37 0.304 -8.500 -3.165 1.00 0.00 O ATOM 489 CB GLN A 37 -2.510 -8.312 -4.438 1.00 0.00 C ATOM 490 CG GLN A 37 -3.427 -9.037 -5.410 1.00 0.00 C ATOM 491 CD GLN A 37 -3.639 -8.265 -6.697 1.00 0.00 C ATOM 492 OE1 GLN A 37 -2.961 -8.504 -7.697 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.585 -7.333 -6.680 1.00 0.00 N ATOM 0 H GLN A 37 -3.759 -8.757 -2.283 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.649 -10.150 -3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.048 -7.469 -4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.664 -7.901 -4.988 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.004 -10.014 -5.642 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.391 -9.212 -4.933 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.123 -7.168 -5.829 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.773 -6.782 -7.518 1.00 0.00 H new ATOM 502 N MET A 38 -1.039 -7.996 -1.432 1.00 0.00 N ATOM 503 CA MET A 38 0.010 -7.325 -0.672 1.00 0.00 C ATOM 504 C MET A 38 0.694 -8.297 0.284 1.00 0.00 C ATOM 505 O MET A 38 1.636 -7.930 0.988 1.00 0.00 O ATOM 506 CB MET A 38 -0.572 -6.146 0.110 1.00 0.00 C ATOM 507 CG MET A 38 -1.252 -5.110 -0.770 1.00 0.00 C ATOM 508 SD MET A 38 -0.144 -4.419 -2.014 1.00 0.00 S ATOM 509 CE MET A 38 1.295 -4.046 -1.015 1.00 0.00 C ATOM 0 H MET A 38 -1.949 -8.013 -0.971 1.00 0.00 H new ATOM 0 HA MET A 38 0.753 -6.952 -1.377 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.292 -6.522 0.837 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.227 -5.664 0.673 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.109 -5.566 -1.266 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.637 -4.305 -0.145 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.868 -3.248 -1.486 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.976 -3.727 -0.023 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.918 -4.936 -0.927 1.00 0.00 H new ATOM 519 N CYS A 39 0.215 -9.536 0.304 1.00 0.00 N ATOM 520 CA CYS A 39 0.780 -10.560 1.176 1.00 0.00 C ATOM 521 C CYS A 39 2.277 -10.342 1.371 1.00 0.00 C ATOM 522 O CYS A 39 2.837 -10.693 2.410 1.00 0.00 O ATOM 523 CB CYS A 39 0.527 -11.951 0.593 1.00 0.00 C ATOM 524 SG CYS A 39 -1.046 -12.687 1.097 1.00 0.00 S ATOM 0 H CYS A 39 -0.563 -9.856 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 39 0.291 -10.486 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.554 -11.888 -0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.339 -12.613 0.894 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.966 -11.769 1.121 1.00 0.00 H new ATOM 530 N THR A 40 2.922 -9.761 0.363 1.00 0.00 N ATOM 531 CA THR A 40 4.354 -9.499 0.422 1.00 0.00 C ATOM 532 C THR A 40 4.737 -8.834 1.739 1.00 0.00 C ATOM 533 O THR A 40 5.912 -8.792 2.108 1.00 0.00 O ATOM 534 CB THR A 40 4.809 -8.602 -0.744 1.00 0.00 C ATOM 535 OG1 THR A 40 3.940 -7.470 -0.860 1.00 0.00 O ATOM 536 CG2 THR A 40 4.817 -9.378 -2.052 1.00 0.00 C ATOM 0 H THR A 40 2.474 -9.463 -0.504 1.00 0.00 H new ATOM 0 HA THR A 40 4.856 -10.464 0.346 1.00 0.00 H new ATOM 0 HB THR A 40 5.823 -8.261 -0.536 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.257 -7.508 -0.158 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.142 -8.724 -2.861 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.502 -10.222 -1.970 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.813 -9.745 -2.263 1.00 0.00 H new ATOM 544 N LYS A 41 3.740 -8.315 2.447 1.00 0.00 N ATOM 545 CA LYS A 41 3.971 -7.653 3.726 1.00 0.00 C ATOM 546 C LYS A 41 2.814 -7.906 4.687 1.00 0.00 C ATOM 547 O LYS A 41 1.893 -8.663 4.380 1.00 0.00 O ATOM 548 CB LYS A 41 4.157 -6.148 3.518 1.00 0.00 C ATOM 549 CG LYS A 41 5.287 -5.800 2.565 1.00 0.00 C ATOM 550 CD LYS A 41 6.619 -5.705 3.291 1.00 0.00 C ATOM 551 CE LYS A 41 7.696 -5.103 2.403 1.00 0.00 C ATOM 552 NZ LYS A 41 8.324 -6.126 1.521 1.00 0.00 N ATOM 0 H LYS A 41 2.763 -8.340 2.156 1.00 0.00 H new ATOM 0 HA LYS A 41 4.879 -8.068 4.163 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.228 -5.725 3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.349 -5.678 4.482 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.351 -6.557 1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.071 -4.851 2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.503 -5.096 4.188 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.928 -6.698 3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.262 -4.313 1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.462 -4.640 3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.053 -5.676 0.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.761 -6.867 2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.598 -6.550 0.910 1.00 0.00 H new ATOM 566 N THR A 42 2.866 -7.265 5.850 1.00 0.00 N ATOM 567 CA THR A 42 1.823 -7.420 6.856 1.00 0.00 C ATOM 568 C THR A 42 0.695 -6.418 6.637 1.00 0.00 C ATOM 569 O THR A 42 0.939 -5.232 6.415 1.00 0.00 O ATOM 570 CB THR A 42 2.383 -7.242 8.280 1.00 0.00 C ATOM 571 OG1 THR A 42 3.202 -6.069 8.340 1.00 0.00 O ATOM 572 CG2 THR A 42 3.198 -8.457 8.697 1.00 0.00 C ATOM 0 H THR A 42 3.620 -6.633 6.119 1.00 0.00 H new ATOM 0 HA THR A 42 1.432 -8.432 6.752 1.00 0.00 H new ATOM 0 HB THR A 42 1.543 -7.135 8.967 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.553 -5.961 9.249 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.583 -8.308 9.706 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.565 -9.344 8.678 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.031 -8.591 8.007 1.00 0.00 H new ATOM 580 N LYS A 43 -0.541 -6.902 6.701 1.00 0.00 N ATOM 581 CA LYS A 43 -1.708 -6.049 6.512 1.00 0.00 C ATOM 582 C LYS A 43 -1.539 -4.725 7.250 1.00 0.00 C ATOM 583 O LYS A 43 -2.078 -3.700 6.834 1.00 0.00 O ATOM 584 CB LYS A 43 -2.971 -6.761 7.002 1.00 0.00 C ATOM 585 CG LYS A 43 -3.266 -6.531 8.474 1.00 0.00 C ATOM 586 CD LYS A 43 -4.162 -7.620 9.040 1.00 0.00 C ATOM 587 CE LYS A 43 -3.861 -7.883 10.508 1.00 0.00 C ATOM 588 NZ LYS A 43 -2.398 -7.998 10.762 1.00 0.00 N ATOM 0 H LYS A 43 -0.760 -7.882 6.883 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.806 -5.841 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.822 -6.421 6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.867 -7.831 6.824 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.331 -6.501 9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.746 -5.561 8.603 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.206 -7.328 8.928 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.025 -8.538 8.469 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.272 -7.075 11.113 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.357 -8.801 10.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.221 -8.784 11.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.903 -8.178 9.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.047 -7.112 11.179 1.00 0.00 H new ATOM 602 N GLU A 44 -0.787 -4.755 8.346 1.00 0.00 N ATOM 603 CA GLU A 44 -0.548 -3.556 9.140 1.00 0.00 C ATOM 604 C GLU A 44 0.353 -2.578 8.391 1.00 0.00 C ATOM 605 O GLU A 44 0.148 -1.366 8.443 1.00 0.00 O ATOM 606 CB GLU A 44 0.086 -3.925 10.483 1.00 0.00 C ATOM 607 CG GLU A 44 -0.883 -4.578 11.454 1.00 0.00 C ATOM 608 CD GLU A 44 -0.183 -5.448 12.480 1.00 0.00 C ATOM 609 OE1 GLU A 44 0.543 -6.379 12.072 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.361 -5.199 13.690 1.00 0.00 O ATOM 0 H GLU A 44 -0.333 -5.596 8.704 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.508 -3.073 9.320 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.922 -4.602 10.307 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.496 -3.025 10.942 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.453 -3.804 11.968 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.598 -5.184 10.896 1.00 0.00 H new ATOM 617 N GLU A 45 1.351 -3.115 7.697 1.00 0.00 N ATOM 618 CA GLU A 45 2.284 -2.290 6.939 1.00 0.00 C ATOM 619 C GLU A 45 1.620 -1.729 5.685 1.00 0.00 C ATOM 620 O GLU A 45 1.951 -0.633 5.231 1.00 0.00 O ATOM 621 CB GLU A 45 3.522 -3.103 6.554 1.00 0.00 C ATOM 622 CG GLU A 45 4.541 -3.228 7.674 1.00 0.00 C ATOM 623 CD GLU A 45 5.961 -3.356 7.159 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.191 -4.184 6.252 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.843 -2.629 7.662 1.00 0.00 O ATOM 0 H GLU A 45 1.534 -4.117 7.644 1.00 0.00 H new ATOM 0 HA GLU A 45 2.588 -1.456 7.572 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.210 -4.101 6.246 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.998 -2.637 5.691 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.471 -2.355 8.323 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.300 -4.099 8.284 1.00 0.00 H new ATOM 632 N CYS A 46 0.682 -2.488 5.130 1.00 0.00 N ATOM 633 CA CYS A 46 -0.028 -2.069 3.927 1.00 0.00 C ATOM 634 C CYS A 46 -0.803 -0.779 4.175 1.00 0.00 C ATOM 635 O CYS A 46 -0.989 0.029 3.266 1.00 0.00 O ATOM 636 CB CYS A 46 -0.983 -3.170 3.463 1.00 0.00 C ATOM 637 SG CYS A 46 -0.231 -4.812 3.377 1.00 0.00 S ATOM 0 H CYS A 46 0.395 -3.397 5.494 1.00 0.00 H new ATOM 0 HA CYS A 46 0.709 -1.885 3.146 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.835 -3.207 4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.371 -2.908 2.479 1.00 0.00 H new ATOM 0 HG CYS A 46 0.411 -5.054 4.481 1.00 0.00 H new ATOM 643 N GLU A 47 -1.254 -0.594 5.412 1.00 0.00 N ATOM 644 CA GLU A 47 -2.011 0.598 5.778 1.00 0.00 C ATOM 645 C GLU A 47 -1.089 1.806 5.919 1.00 0.00 C ATOM 646 O GLU A 47 -1.185 2.767 5.155 1.00 0.00 O ATOM 647 CB GLU A 47 -2.768 0.365 7.087 1.00 0.00 C ATOM 648 CG GLU A 47 -3.245 1.647 7.750 1.00 0.00 C ATOM 649 CD GLU A 47 -3.719 1.426 9.173 1.00 0.00 C ATOM 650 OE1 GLU A 47 -3.993 0.263 9.534 1.00 0.00 O ATOM 651 OE2 GLU A 47 -3.814 2.418 9.927 1.00 0.00 O ATOM 0 H GLU A 47 -1.109 -1.253 6.177 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.728 0.801 4.983 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.628 -0.275 6.891 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.122 -0.174 7.780 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.434 2.375 7.750 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.057 2.075 7.163 1.00 0.00 H new ATOM 658 N LYS A 48 -0.196 1.751 6.901 1.00 0.00 N ATOM 659 CA LYS A 48 0.744 2.839 7.144 1.00 0.00 C ATOM 660 C LYS A 48 1.392 3.297 5.841 1.00 0.00 C ATOM 661 O LYS A 48 1.306 4.469 5.473 1.00 0.00 O ATOM 662 CB LYS A 48 1.823 2.396 8.135 1.00 0.00 C ATOM 663 CG LYS A 48 1.270 1.949 9.477 1.00 0.00 C ATOM 664 CD LYS A 48 2.179 0.931 10.144 1.00 0.00 C ATOM 665 CE LYS A 48 1.689 0.575 11.539 1.00 0.00 C ATOM 666 NZ LYS A 48 2.694 -0.222 12.293 1.00 0.00 N ATOM 0 H LYS A 48 -0.103 0.963 7.542 1.00 0.00 H new ATOM 0 HA LYS A 48 0.191 3.677 7.569 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.394 1.578 7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.518 3.220 8.294 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.151 2.814 10.129 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.279 1.517 9.337 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.227 0.030 9.533 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.192 1.330 10.204 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.464 1.489 12.089 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.760 0.010 11.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.322 -0.444 13.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.891 -1.106 11.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.573 0.327 12.387 1.00 0.00 H new ATOM 680 N HIS A 49 2.039 2.367 5.148 1.00 0.00 N ATOM 681 CA HIS A 49 2.700 2.676 3.885 1.00 0.00 C ATOM 682 C HIS A 49 1.776 3.471 2.968 1.00 0.00 C ATOM 683 O HIS A 49 2.203 4.419 2.310 1.00 0.00 O ATOM 684 CB HIS A 49 3.145 1.389 3.189 1.00 0.00 C ATOM 685 CG HIS A 49 3.884 1.625 1.908 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.248 1.820 1.851 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.441 1.696 0.630 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.612 2.002 0.594 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.535 1.931 -0.167 1.00 0.00 N ATOM 0 H HIS A 49 2.120 1.393 5.439 1.00 0.00 H new ATOM 0 HA HIS A 49 3.578 3.284 4.103 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.782 0.821 3.867 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.268 0.774 2.985 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.419 1.588 0.299 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.620 2.179 0.248 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.518 2.034 -1.182 1.00 0.00 H new ATOM 698 N TYR A 50 0.508 3.077 2.930 1.00 0.00 N ATOM 699 CA TYR A 50 -0.477 3.751 2.091 1.00 0.00 C ATOM 700 C TYR A 50 -0.780 5.149 2.622 1.00 0.00 C ATOM 701 O TYR A 50 -0.468 6.150 1.979 1.00 0.00 O ATOM 702 CB TYR A 50 -1.765 2.930 2.021 1.00 0.00 C ATOM 703 CG TYR A 50 -2.846 3.571 1.180 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.568 4.659 1.654 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.147 3.087 -0.087 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.558 5.248 0.890 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.134 3.670 -0.859 1.00 0.00 C ATOM 708 CZ TYR A 50 -4.836 4.750 -0.365 1.00 0.00 C ATOM 709 OH TYR A 50 -5.821 5.333 -1.130 1.00 0.00 O ATOM 0 H TYR A 50 0.138 2.295 3.470 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.059 3.845 1.089 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.536 1.945 1.615 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.145 2.778 3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.352 5.052 2.637 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.600 2.240 -0.475 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.110 6.093 1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.354 3.283 -1.843 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.890 4.863 -1.987 1.00 0.00 H new ATOM 719 N MET A 51 -1.389 5.207 3.802 1.00 0.00 N ATOM 720 CA MET A 51 -1.733 6.481 4.422 1.00 0.00 C ATOM 721 C MET A 51 -0.490 7.343 4.619 1.00 0.00 C ATOM 722 O MET A 51 -0.588 8.533 4.920 1.00 0.00 O ATOM 723 CB MET A 51 -2.425 6.248 5.766 1.00 0.00 C ATOM 724 CG MET A 51 -3.866 5.781 5.635 1.00 0.00 C ATOM 725 SD MET A 51 -4.869 6.210 7.071 1.00 0.00 S ATOM 726 CE MET A 51 -5.732 7.656 6.462 1.00 0.00 C ATOM 0 H MET A 51 -1.654 4.387 4.348 1.00 0.00 H new ATOM 0 HA MET A 51 -2.417 7.008 3.756 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.861 5.506 6.332 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.402 7.173 6.342 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.308 6.224 4.743 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.882 4.700 5.495 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.394 8.039 7.239 1.00 0.00 H new ATOM 0 HE2 MET A 51 -5.008 8.424 6.191 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.320 7.386 5.585 1.00 0.00 H new ATOM 736 N LYS A 52 0.679 6.735 4.449 1.00 0.00 N ATOM 737 CA LYS A 52 1.942 7.446 4.608 1.00 0.00 C ATOM 738 C LYS A 52 2.151 8.443 3.473 1.00 0.00 C ATOM 739 O LYS A 52 2.278 9.645 3.706 1.00 0.00 O ATOM 740 CB LYS A 52 3.107 6.454 4.651 1.00 0.00 C ATOM 741 CG LYS A 52 4.472 7.120 4.667 1.00 0.00 C ATOM 742 CD LYS A 52 5.571 6.131 5.017 1.00 0.00 C ATOM 743 CE LYS A 52 5.564 5.791 6.500 1.00 0.00 C ATOM 744 NZ LYS A 52 6.322 4.542 6.786 1.00 0.00 N ATOM 0 H LYS A 52 0.778 5.751 4.201 1.00 0.00 H new ATOM 0 HA LYS A 52 1.906 7.995 5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.007 5.827 5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.044 5.794 3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.675 7.560 3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.471 7.936 5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.441 5.220 4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.539 6.550 4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.998 6.617 7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.535 5.678 6.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.294 4.345 7.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.893 3.749 6.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.310 4.659 6.483 1.00 0.00 H new