USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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 15 GLN :FLIP amide:sc= 0.479 F(o=-4.9!,f=1.6) USER MOD Set 1.2: A 21 TYR OH : rot -49:sc= 1.1 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0131 USER MOD Single : A 19 THR OG1 : rot 180:sc= -1.02! USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0666 USER MOD Single : A 40 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00364) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -115:sc= -1.36! (180deg=-5.1!) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0222 USER MOD Single : A 47 SER OG : rot 57:sc= 1.04 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -36:sc= 0.98 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -4.600 5.318 3.770 1.00 0.00 N ATOM 106 CA ALA A 9 -3.670 4.792 4.806 1.00 0.00 C ATOM 107 C ALA A 9 -4.299 3.563 5.467 1.00 0.00 C ATOM 108 O ALA A 9 -4.010 2.433 5.111 1.00 0.00 O ATOM 109 CB ALA A 9 -3.419 5.871 5.864 1.00 0.00 C ATOM 0 HA ALA A 9 -2.723 4.515 4.343 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.738 5.485 6.623 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.977 6.748 5.391 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.364 6.148 6.332 1.00 0.00 H new ATOM 115 N ALA A 10 -5.161 3.769 6.425 1.00 0.00 N ATOM 116 CA ALA A 10 -5.805 2.611 7.101 1.00 0.00 C ATOM 117 C ALA A 10 -6.710 1.880 6.113 1.00 0.00 C ATOM 118 O ALA A 10 -6.731 0.672 6.071 1.00 0.00 O ATOM 119 CB ALA A 10 -6.635 3.098 8.286 1.00 0.00 C ATOM 0 H ALA A 10 -5.446 4.687 6.767 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.032 1.931 7.459 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.104 2.245 8.777 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.988 3.614 8.995 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.406 3.783 7.933 1.00 0.00 H new ATOM 125 N PHE A 11 -7.462 2.599 5.312 1.00 0.00 N ATOM 126 CA PHE A 11 -8.359 1.914 4.334 1.00 0.00 C ATOM 127 C PHE A 11 -7.606 0.745 3.707 1.00 0.00 C ATOM 128 O PHE A 11 -8.109 -0.348 3.618 1.00 0.00 O ATOM 129 CB PHE A 11 -8.787 2.891 3.238 1.00 0.00 C ATOM 130 CG PHE A 11 -10.005 2.342 2.524 1.00 0.00 C ATOM 131 CD1 PHE A 11 -11.275 2.461 3.108 1.00 0.00 C ATOM 132 CD2 PHE A 11 -9.866 1.713 1.278 1.00 0.00 C ATOM 133 CE1 PHE A 11 -12.401 1.955 2.446 1.00 0.00 C ATOM 134 CE2 PHE A 11 -10.994 1.207 0.619 1.00 0.00 C ATOM 135 CZ PHE A 11 -12.260 1.328 1.203 1.00 0.00 C ATOM 0 H PHE A 11 -7.492 3.618 5.295 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.248 1.552 4.850 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.014 3.865 3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.972 3.040 2.529 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.385 2.943 4.068 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.889 1.619 0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.379 2.049 2.895 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.886 0.723 -0.341 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.129 0.937 0.694 1.00 0.00 H new ATOM 145 N ASP A 12 -6.393 0.964 3.292 1.00 0.00 N ATOM 146 CA ASP A 12 -5.609 -0.144 2.691 1.00 0.00 C ATOM 147 C ASP A 12 -5.274 -1.168 3.779 1.00 0.00 C ATOM 148 O ASP A 12 -5.309 -2.358 3.552 1.00 0.00 O ATOM 149 CB ASP A 12 -4.314 0.407 2.090 1.00 0.00 C ATOM 150 CG ASP A 12 -3.887 -0.469 0.912 1.00 0.00 C ATOM 151 OD1 ASP A 12 -4.742 -1.143 0.360 1.00 0.00 O ATOM 152 OD2 ASP A 12 -2.713 -0.452 0.580 1.00 0.00 O ATOM 0 H ASP A 12 -5.911 1.862 3.343 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.194 -0.621 1.904 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.463 1.435 1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.529 0.427 2.846 1.00 0.00 H new ATOM 157 N SER A 13 -4.947 -0.708 4.963 1.00 0.00 N ATOM 158 CA SER A 13 -4.606 -1.658 6.072 1.00 0.00 C ATOM 159 C SER A 13 -5.881 -2.346 6.595 1.00 0.00 C ATOM 160 O SER A 13 -6.126 -3.512 6.329 1.00 0.00 O ATOM 161 CB SER A 13 -3.946 -0.886 7.215 1.00 0.00 C ATOM 162 OG SER A 13 -2.531 -0.959 7.077 1.00 0.00 O ATOM 0 H SER A 13 -4.901 0.281 5.210 1.00 0.00 H new ATOM 0 HA SER A 13 -3.922 -2.417 5.691 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.271 0.154 7.202 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.251 -1.303 8.175 1.00 0.00 H new ATOM 0 HG SER A 13 -2.105 -0.464 7.807 1.00 0.00 H new ATOM 168 N LEU A 14 -6.687 -1.642 7.349 1.00 0.00 N ATOM 169 CA LEU A 14 -7.937 -2.278 7.894 1.00 0.00 C ATOM 170 C LEU A 14 -8.622 -3.063 6.781 1.00 0.00 C ATOM 171 O LEU A 14 -8.898 -4.239 6.915 1.00 0.00 O ATOM 172 CB LEU A 14 -8.932 -1.219 8.433 1.00 0.00 C ATOM 173 CG LEU A 14 -8.220 0.098 8.737 1.00 0.00 C ATOM 174 CD1 LEU A 14 -9.212 1.083 9.359 1.00 0.00 C ATOM 175 CD2 LEU A 14 -7.069 -0.152 9.719 1.00 0.00 C ATOM 0 H LEU A 14 -6.542 -0.667 7.611 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.649 -2.932 8.717 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.720 -1.049 7.700 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.413 -1.593 9.337 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.823 0.514 7.811 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.704 2.023 9.576 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.030 1.265 8.662 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.610 0.664 10.283 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.563 0.789 9.934 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.465 -0.571 10.644 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.360 -0.852 9.278 1.00 0.00 H new ATOM 187 N GLN A 15 -8.906 -2.422 5.679 1.00 0.00 N ATOM 188 CA GLN A 15 -9.584 -3.143 4.560 1.00 0.00 C ATOM 189 C GLN A 15 -8.709 -4.310 4.104 1.00 0.00 C ATOM 190 O GLN A 15 -9.204 -5.369 3.773 1.00 0.00 O ATOM 191 CB GLN A 15 -9.818 -2.189 3.387 1.00 0.00 C ATOM 192 CG GLN A 15 -10.953 -2.720 2.509 1.00 0.00 C ATOM 193 CD GLN A 15 -12.277 -2.622 3.269 1.00 0.00 C ATOM 194 OE1 GLN A 15 -12.719 -3.662 3.918 1.00 0.00 O flip ATOM 195 NE2 GLN A 15 -12.913 -1.587 3.274 1.00 0.00 N flip ATOM 0 H GLN A 15 -8.700 -1.438 5.505 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.546 -3.520 4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -10.067 -1.195 3.758 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.906 -2.090 2.799 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.010 -2.147 1.584 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.757 -3.756 2.231 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.567 -0.773 2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -13.793 -1.532 3.786 1.00 0.00 H new ATOM 204 N ALA A 16 -7.410 -4.135 4.088 1.00 0.00 N ATOM 205 CA ALA A 16 -6.524 -5.252 3.656 1.00 0.00 C ATOM 206 C ALA A 16 -6.979 -6.514 4.324 1.00 0.00 C ATOM 207 O ALA A 16 -7.547 -7.394 3.714 1.00 0.00 O ATOM 208 CB ALA A 16 -5.074 -4.960 4.050 1.00 0.00 C ATOM 0 H ALA A 16 -6.932 -3.274 4.353 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.577 -5.359 2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.437 -5.784 3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.745 -4.038 3.570 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.006 -4.850 5.132 1.00 0.00 H new ATOM 214 N SER A 17 -6.748 -6.593 5.563 1.00 0.00 N ATOM 215 CA SER A 17 -7.175 -7.791 6.340 1.00 0.00 C ATOM 216 C SER A 17 -8.663 -7.653 6.662 1.00 0.00 C ATOM 217 O SER A 17 -9.040 -7.341 7.774 1.00 0.00 O ATOM 218 CB SER A 17 -6.373 -7.870 7.638 1.00 0.00 C ATOM 219 OG SER A 17 -5.072 -7.334 7.422 1.00 0.00 O ATOM 0 H SER A 17 -6.271 -5.875 6.108 1.00 0.00 H new ATOM 0 HA SER A 17 -7.001 -8.697 5.760 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.881 -7.315 8.427 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.301 -8.905 7.972 1.00 0.00 H new ATOM 0 HG SER A 17 -4.556 -7.382 8.254 1.00 0.00 H new ATOM 225 N ALA A 18 -9.512 -7.857 5.691 1.00 0.00 N ATOM 226 CA ALA A 18 -10.978 -7.707 5.943 1.00 0.00 C ATOM 227 C ALA A 18 -11.673 -9.074 5.953 1.00 0.00 C ATOM 228 O ALA A 18 -12.828 -9.180 5.629 1.00 0.00 O ATOM 229 CB ALA A 18 -11.590 -6.837 4.846 1.00 0.00 C ATOM 0 H ALA A 18 -9.258 -8.120 4.739 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.118 -7.239 6.917 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.659 -6.724 5.025 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.116 -5.856 4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.432 -7.309 3.876 1.00 0.00 H new ATOM 235 N THR A 19 -10.981 -10.111 6.343 1.00 0.00 N ATOM 236 CA THR A 19 -11.611 -11.483 6.393 1.00 0.00 C ATOM 237 C THR A 19 -12.447 -11.755 5.122 1.00 0.00 C ATOM 238 O THR A 19 -11.963 -12.346 4.192 1.00 0.00 O ATOM 239 CB THR A 19 -12.510 -11.612 7.640 1.00 0.00 C ATOM 240 OG1 THR A 19 -13.672 -12.360 7.307 1.00 0.00 O ATOM 241 CG2 THR A 19 -12.923 -10.228 8.148 1.00 0.00 C ATOM 0 H THR A 19 -10.003 -10.077 6.632 1.00 0.00 H new ATOM 0 HA THR A 19 -10.809 -12.219 6.447 1.00 0.00 H new ATOM 0 HB THR A 19 -11.952 -12.122 8.426 1.00 0.00 H new ATOM 0 HG1 THR A 19 -14.244 -12.445 8.098 1.00 0.00 H new ATOM 0 HG21 THR A 19 -13.557 -10.338 9.028 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.033 -9.656 8.411 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.474 -9.703 7.367 1.00 0.00 H new ATOM 249 N GLU A 20 -13.706 -11.336 5.103 1.00 0.00 N ATOM 250 CA GLU A 20 -14.606 -11.574 3.900 1.00 0.00 C ATOM 251 C GLU A 20 -13.824 -11.460 2.592 1.00 0.00 C ATOM 252 O GLU A 20 -13.005 -12.293 2.263 1.00 0.00 O ATOM 253 CB GLU A 20 -15.737 -10.541 3.919 1.00 0.00 C ATOM 254 CG GLU A 20 -15.179 -9.155 4.264 1.00 0.00 C ATOM 255 CD GLU A 20 -15.370 -8.884 5.758 1.00 0.00 C ATOM 256 OE1 GLU A 20 -15.800 -9.789 6.454 1.00 0.00 O ATOM 257 OE2 GLU A 20 -15.083 -7.776 6.180 1.00 0.00 O ATOM 0 H GLU A 20 -14.153 -10.837 5.872 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.013 -12.583 3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.230 -10.512 2.947 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -16.492 -10.830 4.650 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -14.121 -9.103 4.007 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.688 -8.390 3.677 1.00 0.00 H new ATOM 264 N TYR A 21 -14.064 -10.439 1.841 1.00 0.00 N ATOM 265 CA TYR A 21 -13.345 -10.262 0.610 1.00 0.00 C ATOM 266 C TYR A 21 -11.908 -9.844 0.960 1.00 0.00 C ATOM 267 O TYR A 21 -11.076 -9.672 0.100 1.00 0.00 O ATOM 268 CB TYR A 21 -14.041 -9.184 -0.203 1.00 0.00 C ATOM 269 CG TYR A 21 -14.259 -7.942 0.630 1.00 0.00 C ATOM 270 CD1 TYR A 21 -13.265 -6.961 0.687 1.00 0.00 C ATOM 271 CD2 TYR A 21 -15.458 -7.764 1.334 1.00 0.00 C ATOM 272 CE1 TYR A 21 -13.464 -5.804 1.448 1.00 0.00 C ATOM 273 CE2 TYR A 21 -15.658 -6.606 2.094 1.00 0.00 C ATOM 274 CZ TYR A 21 -14.661 -5.626 2.152 1.00 0.00 C ATOM 275 OH TYR A 21 -14.859 -4.485 2.902 1.00 0.00 O ATOM 0 H TYR A 21 -14.749 -9.713 2.050 1.00 0.00 H new ATOM 0 HA TYR A 21 -13.320 -11.180 0.023 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.441 -8.939 -1.080 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.999 -9.557 -0.566 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -12.342 -7.096 0.143 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -16.227 -8.521 1.290 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.694 -5.048 1.492 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -16.582 -6.469 2.636 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.076 -4.327 3.470 1.00 0.00 H new ATOM 285 N ILE A 22 -11.630 -9.693 2.249 1.00 0.00 N ATOM 286 CA ILE A 22 -10.268 -9.309 2.720 1.00 0.00 C ATOM 287 C ILE A 22 -9.734 -8.102 1.940 1.00 0.00 C ATOM 288 O ILE A 22 -8.598 -8.080 1.530 1.00 0.00 O ATOM 289 CB ILE A 22 -9.319 -10.515 2.584 1.00 0.00 C ATOM 290 CG1 ILE A 22 -7.986 -10.197 3.260 1.00 0.00 C ATOM 291 CG2 ILE A 22 -9.078 -10.841 1.114 1.00 0.00 C ATOM 292 CD1 ILE A 22 -7.483 -11.439 4.001 1.00 0.00 C ATOM 0 H ILE A 22 -12.311 -9.825 2.997 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.327 -9.018 3.769 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.779 -11.378 3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.254 -9.883 2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.108 -9.368 3.957 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.406 -11.695 1.036 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.027 -11.081 0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.629 -9.980 0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.532 -11.214 4.484 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.213 -11.733 4.755 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.346 -12.255 3.292 1.00 0.00 H new ATOM 304 N GLY A 23 -10.553 -7.084 1.766 1.00 0.00 N ATOM 305 CA GLY A 23 -10.104 -5.845 1.032 1.00 0.00 C ATOM 306 C GLY A 23 -9.148 -6.221 -0.102 1.00 0.00 C ATOM 307 O GLY A 23 -8.256 -5.470 -0.447 1.00 0.00 O ATOM 0 H GLY A 23 -11.516 -7.057 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.969 -5.319 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.609 -5.163 1.723 1.00 0.00 H new ATOM 311 N TYR A 24 -9.326 -7.384 -0.668 1.00 0.00 N ATOM 312 CA TYR A 24 -8.449 -7.846 -1.754 1.00 0.00 C ATOM 313 C TYR A 24 -7.015 -7.421 -1.475 1.00 0.00 C ATOM 314 O TYR A 24 -6.389 -6.724 -2.244 1.00 0.00 O ATOM 315 CB TYR A 24 -8.918 -7.295 -3.087 1.00 0.00 C ATOM 316 CG TYR A 24 -8.469 -8.248 -4.145 1.00 0.00 C ATOM 317 CD1 TYR A 24 -7.148 -8.226 -4.554 1.00 0.00 C ATOM 318 CD2 TYR A 24 -9.361 -9.175 -4.689 1.00 0.00 C ATOM 319 CE1 TYR A 24 -6.694 -9.127 -5.518 1.00 0.00 C ATOM 320 CE2 TYR A 24 -8.918 -10.080 -5.657 1.00 0.00 C ATOM 321 CZ TYR A 24 -7.579 -10.058 -6.073 1.00 0.00 C ATOM 322 OH TYR A 24 -7.136 -10.952 -7.026 1.00 0.00 O ATOM 0 H TYR A 24 -10.063 -8.040 -0.409 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.491 -8.934 -1.803 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.003 -7.191 -3.099 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.501 -6.303 -3.261 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.465 -7.508 -4.125 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.390 -9.192 -4.362 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.662 -9.106 -5.835 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.606 -10.795 -6.084 1.00 0.00 H new ATOM 0 HH TYR A 24 -7.878 -11.528 -7.304 1.00 0.00 H new ATOM 332 N ALA A 25 -6.502 -7.840 -0.369 1.00 0.00 N ATOM 333 CA ALA A 25 -5.105 -7.483 -0.001 1.00 0.00 C ATOM 334 C ALA A 25 -4.394 -8.729 0.553 1.00 0.00 C ATOM 335 O ALA A 25 -3.191 -8.838 0.517 1.00 0.00 O ATOM 336 CB ALA A 25 -5.129 -6.385 1.063 1.00 0.00 C ATOM 0 H ALA A 25 -6.990 -8.423 0.311 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.570 -7.122 -0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.107 -6.120 1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.638 -5.506 0.668 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.658 -6.745 1.945 1.00 0.00 H new ATOM 342 N TRP A 26 -5.140 -9.666 1.066 1.00 0.00 N ATOM 343 CA TRP A 26 -4.530 -10.899 1.628 1.00 0.00 C ATOM 344 C TRP A 26 -3.344 -11.380 0.768 1.00 0.00 C ATOM 345 O TRP A 26 -2.464 -12.063 1.251 1.00 0.00 O ATOM 346 CB TRP A 26 -5.613 -11.987 1.710 1.00 0.00 C ATOM 347 CG TRP A 26 -5.664 -12.811 0.448 1.00 0.00 C ATOM 348 CD1 TRP A 26 -5.491 -14.147 0.409 1.00 0.00 C ATOM 349 CD2 TRP A 26 -5.905 -12.393 -0.939 1.00 0.00 C ATOM 350 NE1 TRP A 26 -5.622 -14.581 -0.889 1.00 0.00 N ATOM 351 CE2 TRP A 26 -5.873 -13.545 -1.758 1.00 0.00 C ATOM 352 CE3 TRP A 26 -6.149 -11.147 -1.566 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -6.073 -13.475 -3.134 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -6.348 -11.081 -2.953 1.00 0.00 C ATOM 355 CH2 TRP A 26 -6.311 -12.242 -3.733 1.00 0.00 C ATOM 0 H TRP A 26 -6.158 -9.628 1.120 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.140 -10.685 2.623 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -5.414 -12.637 2.562 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.584 -11.523 1.883 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -5.283 -14.776 1.262 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.542 -15.557 -1.174 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -6.182 -10.244 -0.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.044 -14.373 -3.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -6.531 -10.126 -3.423 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.467 -12.181 -4.800 1.00 0.00 H new ATOM 366 N ALA A 27 -3.311 -11.044 -0.493 1.00 0.00 N ATOM 367 CA ALA A 27 -2.181 -11.506 -1.338 1.00 0.00 C ATOM 368 C ALA A 27 -1.460 -10.301 -1.954 1.00 0.00 C ATOM 369 O ALA A 27 -0.329 -9.987 -1.611 1.00 0.00 O ATOM 370 CB ALA A 27 -2.719 -12.401 -2.456 1.00 0.00 C ATOM 0 H ALA A 27 -4.012 -10.475 -0.968 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.478 -12.066 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.892 -12.742 -3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.225 -13.263 -2.021 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.424 -11.837 -3.066 1.00 0.00 H new ATOM 376 N MET A 28 -2.098 -9.637 -2.875 1.00 0.00 N ATOM 377 CA MET A 28 -1.472 -8.478 -3.533 1.00 0.00 C ATOM 378 C MET A 28 -0.868 -7.532 -2.489 1.00 0.00 C ATOM 379 O MET A 28 0.115 -6.865 -2.742 1.00 0.00 O ATOM 380 CB MET A 28 -2.524 -7.727 -4.354 1.00 0.00 C ATOM 381 CG MET A 28 -2.017 -7.546 -5.786 1.00 0.00 C ATOM 382 SD MET A 28 -1.784 -5.784 -6.127 1.00 0.00 S ATOM 383 CE MET A 28 -1.887 -5.885 -7.931 1.00 0.00 C ATOM 0 H MET A 28 -3.040 -9.858 -3.199 1.00 0.00 H new ATOM 0 HA MET A 28 -0.677 -8.833 -4.188 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.463 -8.281 -4.356 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.728 -6.756 -3.903 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.077 -8.081 -5.920 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.730 -7.973 -6.492 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.767 -4.890 -8.359 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.098 -6.538 -8.304 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.858 -6.288 -8.218 1.00 0.00 H new ATOM 393 N VAL A 29 -1.450 -7.460 -1.322 1.00 0.00 N ATOM 394 CA VAL A 29 -0.904 -6.544 -0.278 1.00 0.00 C ATOM 395 C VAL A 29 0.561 -6.906 0.016 1.00 0.00 C ATOM 396 O VAL A 29 1.432 -6.062 -0.015 1.00 0.00 O ATOM 397 CB VAL A 29 -1.761 -6.644 1.005 1.00 0.00 C ATOM 398 CG1 VAL A 29 -1.237 -7.760 1.923 1.00 0.00 C ATOM 399 CG2 VAL A 29 -1.705 -5.308 1.752 1.00 0.00 C ATOM 0 H VAL A 29 -2.275 -7.992 -1.047 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.941 -5.516 -0.639 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.788 -6.876 0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.854 -7.813 2.820 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.279 -8.714 1.397 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.206 -7.546 2.204 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.308 -5.372 2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.672 -5.083 2.018 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.095 -4.517 1.112 1.00 0.00 H new ATOM 409 N VAL A 30 0.842 -8.154 0.292 1.00 0.00 N ATOM 410 CA VAL A 30 2.252 -8.545 0.572 1.00 0.00 C ATOM 411 C VAL A 30 3.106 -8.192 -0.641 1.00 0.00 C ATOM 412 O VAL A 30 4.101 -7.485 -0.539 1.00 0.00 O ATOM 413 CB VAL A 30 2.329 -10.051 0.833 1.00 0.00 C ATOM 414 CG1 VAL A 30 3.791 -10.462 1.019 1.00 0.00 C ATOM 415 CG2 VAL A 30 1.539 -10.389 2.101 1.00 0.00 C ATOM 0 H VAL A 30 0.161 -8.912 0.335 1.00 0.00 H new ATOM 0 HA VAL A 30 2.616 -8.014 1.452 1.00 0.00 H new ATOM 0 HB VAL A 30 1.905 -10.589 -0.015 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.847 -11.535 1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.354 -10.220 0.118 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.215 -9.924 1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.593 -11.461 2.288 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.964 -9.851 2.948 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.497 -10.096 1.970 1.00 0.00 H new ATOM 425 N VAL A 31 2.722 -8.661 -1.798 1.00 0.00 N ATOM 426 CA VAL A 31 3.503 -8.334 -3.017 1.00 0.00 C ATOM 427 C VAL A 31 3.805 -6.838 -3.004 1.00 0.00 C ATOM 428 O VAL A 31 4.852 -6.390 -3.452 1.00 0.00 O ATOM 429 CB VAL A 31 2.685 -8.687 -4.260 1.00 0.00 C ATOM 430 CG1 VAL A 31 3.346 -8.082 -5.499 1.00 0.00 C ATOM 431 CG2 VAL A 31 2.619 -10.208 -4.410 1.00 0.00 C ATOM 0 H VAL A 31 1.905 -9.253 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 31 4.432 -8.903 -3.035 1.00 0.00 H new ATOM 0 HB VAL A 31 1.677 -8.286 -4.156 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.761 -8.335 -6.383 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.394 -6.998 -5.393 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.355 -8.481 -5.605 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.036 -10.461 -5.296 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.628 -10.608 -4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.146 -10.640 -3.528 1.00 0.00 H new ATOM 441 N ILE A 32 2.902 -6.055 -2.474 1.00 0.00 N ATOM 442 CA ILE A 32 3.143 -4.600 -2.414 1.00 0.00 C ATOM 443 C ILE A 32 4.277 -4.343 -1.454 1.00 0.00 C ATOM 444 O ILE A 32 5.199 -3.692 -1.780 1.00 0.00 O ATOM 445 CB ILE A 32 1.861 -3.864 -1.964 1.00 0.00 C ATOM 446 CG1 ILE A 32 1.569 -2.723 -2.940 1.00 0.00 C ATOM 447 CG2 ILE A 32 2.000 -3.286 -0.539 1.00 0.00 C ATOM 448 CD1 ILE A 32 0.287 -2.005 -2.517 1.00 0.00 C ATOM 0 H ILE A 32 2.013 -6.367 -2.083 1.00 0.00 H new ATOM 0 HA ILE A 32 3.411 -4.223 -3.401 1.00 0.00 H new ATOM 0 HB ILE A 32 1.044 -4.586 -1.957 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.403 -2.021 -2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.462 -3.114 -3.952 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.077 -2.777 -0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.194 -4.096 0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.828 -2.577 -0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.079 -1.192 -3.212 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.544 -2.710 -2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.411 -1.600 -1.513 1.00 0.00 H new ATOM 460 N VAL A 33 4.212 -4.865 -0.256 1.00 0.00 N ATOM 461 CA VAL A 33 5.328 -4.619 0.704 1.00 0.00 C ATOM 462 C VAL A 33 6.639 -4.747 -0.039 1.00 0.00 C ATOM 463 O VAL A 33 7.605 -4.087 0.271 1.00 0.00 O ATOM 464 CB VAL A 33 5.272 -5.625 1.857 1.00 0.00 C ATOM 465 CG1 VAL A 33 6.448 -5.386 2.804 1.00 0.00 C ATOM 466 CG2 VAL A 33 3.961 -5.449 2.624 1.00 0.00 C ATOM 0 H VAL A 33 3.447 -5.442 0.095 1.00 0.00 H new ATOM 0 HA VAL A 33 5.237 -3.618 1.125 1.00 0.00 H new ATOM 0 HB VAL A 33 5.328 -6.637 1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.406 -6.103 3.624 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.384 -5.511 2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.393 -4.374 3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.921 -6.165 3.445 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.906 -4.436 3.023 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.120 -5.620 1.952 1.00 0.00 H new ATOM 476 N GLY A 34 6.670 -5.540 -1.064 1.00 0.00 N ATOM 477 CA GLY A 34 7.913 -5.622 -1.858 1.00 0.00 C ATOM 478 C GLY A 34 8.063 -4.259 -2.528 1.00 0.00 C ATOM 479 O GLY A 34 9.053 -3.562 -2.367 1.00 0.00 O ATOM 0 H GLY A 34 5.899 -6.127 -1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.770 -5.843 -1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.853 -6.419 -2.599 1.00 0.00 H new ATOM 483 N ALA A 35 7.050 -3.861 -3.252 1.00 0.00 N ATOM 484 CA ALA A 35 7.067 -2.533 -3.919 1.00 0.00 C ATOM 485 C ALA A 35 7.234 -1.404 -2.870 1.00 0.00 C ATOM 486 O ALA A 35 8.124 -0.597 -2.982 1.00 0.00 O ATOM 487 CB ALA A 35 5.753 -2.329 -4.675 1.00 0.00 C ATOM 0 H ALA A 35 6.204 -4.408 -3.409 1.00 0.00 H new ATOM 0 HA ALA A 35 7.906 -2.498 -4.614 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.763 -1.356 -5.165 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.639 -3.112 -5.425 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.919 -2.374 -3.974 1.00 0.00 H new ATOM 493 N THR A 36 6.378 -1.326 -1.848 1.00 0.00 N ATOM 494 CA THR A 36 6.532 -0.230 -0.846 1.00 0.00 C ATOM 495 C THR A 36 7.965 -0.219 -0.307 1.00 0.00 C ATOM 496 O THR A 36 8.681 0.745 -0.449 1.00 0.00 O ATOM 497 CB THR A 36 5.554 -0.455 0.311 1.00 0.00 C ATOM 498 OG1 THR A 36 4.232 -0.552 -0.201 1.00 0.00 O ATOM 499 CG2 THR A 36 5.640 0.719 1.288 1.00 0.00 C ATOM 0 H THR A 36 5.602 -1.967 -1.682 1.00 0.00 H new ATOM 0 HA THR A 36 6.319 0.726 -1.324 1.00 0.00 H new ATOM 0 HB THR A 36 5.811 -1.378 0.831 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.605 -0.698 0.538 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.944 0.559 2.111 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.655 0.793 1.680 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.383 1.643 0.770 1.00 0.00 H new ATOM 507 N ILE A 37 8.379 -1.285 0.314 1.00 0.00 N ATOM 508 CA ILE A 37 9.770 -1.347 0.875 1.00 0.00 C ATOM 509 C ILE A 37 10.794 -0.929 -0.194 1.00 0.00 C ATOM 510 O ILE A 37 11.898 -0.518 0.115 1.00 0.00 O ATOM 511 CB ILE A 37 10.068 -2.777 1.319 1.00 0.00 C ATOM 512 CG1 ILE A 37 9.204 -3.128 2.534 1.00 0.00 C ATOM 513 CG2 ILE A 37 11.545 -2.899 1.694 1.00 0.00 C ATOM 514 CD1 ILE A 37 9.686 -2.336 3.751 1.00 0.00 C ATOM 0 H ILE A 37 7.817 -2.123 0.462 1.00 0.00 H new ATOM 0 HA ILE A 37 9.842 -0.667 1.724 1.00 0.00 H new ATOM 0 HB ILE A 37 9.842 -3.463 0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.159 -2.898 2.328 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.261 -4.197 2.737 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.757 -3.920 2.011 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.161 -2.652 0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.771 -2.212 2.509 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.071 -2.586 4.615 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.726 -2.588 3.961 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.606 -1.269 3.546 1.00 0.00 H new ATOM 526 N GLY A 38 10.433 -1.027 -1.440 1.00 0.00 N ATOM 527 CA GLY A 38 11.374 -0.637 -2.534 1.00 0.00 C ATOM 528 C GLY A 38 11.406 0.873 -2.621 1.00 0.00 C ATOM 529 O GLY A 38 12.446 1.494 -2.527 1.00 0.00 O ATOM 0 H GLY A 38 9.522 -1.362 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 38 12.372 -1.026 -2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.050 -1.065 -3.483 1.00 0.00 H new ATOM 533 N ILE A 39 10.263 1.477 -2.762 1.00 0.00 N ATOM 534 CA ILE A 39 10.211 2.946 -2.811 1.00 0.00 C ATOM 535 C ILE A 39 10.546 3.471 -1.419 1.00 0.00 C ATOM 536 O ILE A 39 10.700 4.656 -1.212 1.00 0.00 O ATOM 537 CB ILE A 39 8.805 3.399 -3.213 1.00 0.00 C ATOM 538 CG1 ILE A 39 8.596 3.143 -4.708 1.00 0.00 C ATOM 539 CG2 ILE A 39 8.647 4.893 -2.925 1.00 0.00 C ATOM 540 CD1 ILE A 39 7.190 2.587 -4.941 1.00 0.00 C ATOM 0 H ILE A 39 9.362 1.007 -2.845 1.00 0.00 H new ATOM 0 HA ILE A 39 10.921 3.330 -3.543 1.00 0.00 H new ATOM 0 HB ILE A 39 8.065 2.839 -2.640 1.00 0.00 H new ATOM 0 HG12 ILE A 39 8.730 4.069 -5.268 1.00 0.00 H new ATOM 0 HG13 ILE A 39 9.342 2.438 -5.075 1.00 0.00 H new ATOM 0 HG21 ILE A 39 7.646 5.215 -3.211 1.00 0.00 H new ATOM 0 HG22 ILE A 39 8.797 5.076 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 39 9.386 5.454 -3.497 1.00 0.00 H new ATOM 0 HD11 ILE A 39 7.042 2.405 -6.006 1.00 0.00 H new ATOM 0 HD12 ILE A 39 7.073 1.652 -4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 39 6.451 3.307 -4.590 1.00 0.00 H new ATOM 552 N LYS A 40 10.668 2.585 -0.448 1.00 0.00 N ATOM 553 CA LYS A 40 11.006 3.045 0.925 1.00 0.00 C ATOM 554 C LYS A 40 12.505 3.348 0.993 1.00 0.00 C ATOM 555 O LYS A 40 12.915 4.491 1.095 1.00 0.00 O ATOM 556 CB LYS A 40 10.655 1.950 1.936 1.00 0.00 C ATOM 557 CG LYS A 40 9.661 2.501 2.962 1.00 0.00 C ATOM 558 CD LYS A 40 10.410 2.899 4.236 1.00 0.00 C ATOM 559 CE LYS A 40 9.512 2.663 5.452 1.00 0.00 C ATOM 560 NZ LYS A 40 8.414 3.669 5.460 1.00 0.00 N ATOM 0 H LYS A 40 10.548 1.578 -0.555 1.00 0.00 H new ATOM 0 HA LYS A 40 10.438 3.944 1.163 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.225 1.090 1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.557 1.602 2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.138 3.364 2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.905 1.750 3.191 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.326 2.316 4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.703 3.948 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.097 1.656 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.096 2.739 6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.813 3.520 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.820 4.626 5.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.841 3.565 4.598 1.00 0.00 H new ATOM 574 N LEU A 41 13.331 2.335 0.926 1.00 0.00 N ATOM 575 CA LEU A 41 14.803 2.572 0.979 1.00 0.00 C ATOM 576 C LEU A 41 15.195 3.564 -0.119 1.00 0.00 C ATOM 577 O LEU A 41 16.150 4.304 0.011 1.00 0.00 O ATOM 578 CB LEU A 41 15.547 1.248 0.768 1.00 0.00 C ATOM 579 CG LEU A 41 15.451 0.829 -0.700 1.00 0.00 C ATOM 580 CD1 LEU A 41 16.794 1.074 -1.390 1.00 0.00 C ATOM 581 CD2 LEU A 41 15.103 -0.657 -0.783 1.00 0.00 C ATOM 0 H LEU A 41 13.050 1.358 0.837 1.00 0.00 H new ATOM 0 HA LEU A 41 15.071 2.981 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 41 16.592 1.357 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 41 15.119 0.474 1.405 1.00 0.00 H new ATOM 0 HG LEU A 41 14.675 1.414 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 41 16.725 0.775 -2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 41 17.046 2.133 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 41 17.569 0.489 -0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 41 15.034 -0.957 -1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 41 15.879 -1.241 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 41 14.147 -0.835 -0.291 1.00 0.00 H new ATOM 593 N PHE A 42 14.459 3.589 -1.197 1.00 0.00 N ATOM 594 CA PHE A 42 14.783 4.537 -2.300 1.00 0.00 C ATOM 595 C PHE A 42 14.348 5.944 -1.893 1.00 0.00 C ATOM 596 O PHE A 42 15.162 6.810 -1.639 1.00 0.00 O ATOM 597 CB PHE A 42 14.032 4.119 -3.566 1.00 0.00 C ATOM 598 CG PHE A 42 15.012 3.933 -4.698 1.00 0.00 C ATOM 599 CD1 PHE A 42 16.251 3.327 -4.459 1.00 0.00 C ATOM 600 CD2 PHE A 42 14.680 4.366 -5.986 1.00 0.00 C ATOM 601 CE1 PHE A 42 17.158 3.154 -5.510 1.00 0.00 C ATOM 602 CE2 PHE A 42 15.587 4.193 -7.038 1.00 0.00 C ATOM 603 CZ PHE A 42 16.827 3.587 -6.800 1.00 0.00 C ATOM 0 H PHE A 42 13.647 2.994 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 42 15.856 4.525 -2.494 1.00 0.00 H new ATOM 0 HB2 PHE A 42 13.486 3.192 -3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 42 13.295 4.877 -3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 42 16.507 2.993 -3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 42 13.724 4.834 -6.169 1.00 0.00 H new ATOM 0 HE1 PHE A 42 18.114 2.686 -5.326 1.00 0.00 H new ATOM 0 HE2 PHE A 42 15.331 4.527 -8.033 1.00 0.00 H new ATOM 0 HZ PHE A 42 17.528 3.454 -7.611 1.00 0.00 H new ATOM 613 N LYS A 43 13.064 6.177 -1.823 1.00 0.00 N ATOM 614 CA LYS A 43 12.561 7.527 -1.424 1.00 0.00 C ATOM 615 C LYS A 43 12.585 7.674 0.110 1.00 0.00 C ATOM 616 O LYS A 43 11.813 8.420 0.679 1.00 0.00 O ATOM 617 CB LYS A 43 11.126 7.702 -1.928 1.00 0.00 C ATOM 618 CG LYS A 43 11.015 9.015 -2.706 1.00 0.00 C ATOM 619 CD LYS A 43 9.550 9.450 -2.768 1.00 0.00 C ATOM 620 CE LYS A 43 9.404 10.611 -3.754 1.00 0.00 C ATOM 621 NZ LYS A 43 7.961 10.826 -4.057 1.00 0.00 N ATOM 0 H LYS A 43 12.339 5.489 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 43 13.205 8.289 -1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 43 10.849 6.864 -2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 43 10.432 7.705 -1.088 1.00 0.00 H new ATOM 0 HG2 LYS A 43 11.614 9.787 -2.224 1.00 0.00 H new ATOM 0 HG3 LYS A 43 11.410 8.887 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.924 8.614 -3.079 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.208 9.754 -1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.837 11.518 -3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.951 10.394 -4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.861 11.615 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.562 9.962 -4.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.452 11.051 -3.179 1.00 0.00 H new ATOM 635 N LYS A 44 13.460 6.972 0.782 1.00 0.00 N ATOM 636 CA LYS A 44 13.524 7.077 2.264 1.00 0.00 C ATOM 637 C LYS A 44 13.982 8.478 2.654 1.00 0.00 C ATOM 638 O LYS A 44 13.651 8.981 3.708 1.00 0.00 O ATOM 639 CB LYS A 44 14.526 6.058 2.796 1.00 0.00 C ATOM 640 CG LYS A 44 14.068 5.552 4.163 1.00 0.00 C ATOM 641 CD LYS A 44 13.911 4.031 4.118 1.00 0.00 C ATOM 642 CE LYS A 44 15.250 3.368 4.447 1.00 0.00 C ATOM 643 NZ LYS A 44 15.225 1.948 3.995 1.00 0.00 N ATOM 0 H LYS A 44 14.133 6.330 0.364 1.00 0.00 H new ATOM 0 HA LYS A 44 12.538 6.883 2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.616 5.224 2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.513 6.513 2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.793 5.831 4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.121 6.018 4.437 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.151 3.712 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.572 3.719 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.063 3.903 3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.438 3.416 5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.289 1.320 4.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.337 1.761 3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.031 1.771 3.362 1.00 0.00 H new ATOM 657 N PHE A 45 14.744 9.112 1.810 1.00 0.00 N ATOM 658 CA PHE A 45 15.229 10.485 2.134 1.00 0.00 C ATOM 659 C PHE A 45 14.197 11.518 1.670 1.00 0.00 C ATOM 660 O PHE A 45 14.526 12.653 1.389 1.00 0.00 O ATOM 661 CB PHE A 45 16.563 10.737 1.426 1.00 0.00 C ATOM 662 CG PHE A 45 17.659 10.893 2.455 1.00 0.00 C ATOM 663 CD1 PHE A 45 18.355 9.767 2.912 1.00 0.00 C ATOM 664 CD2 PHE A 45 17.980 12.164 2.950 1.00 0.00 C ATOM 665 CE1 PHE A 45 19.372 9.911 3.865 1.00 0.00 C ATOM 666 CE2 PHE A 45 18.997 12.307 3.903 1.00 0.00 C ATOM 667 CZ PHE A 45 19.693 11.181 4.360 1.00 0.00 C ATOM 0 H PHE A 45 15.053 8.742 0.911 1.00 0.00 H new ATOM 0 HA PHE A 45 15.369 10.574 3.211 1.00 0.00 H new ATOM 0 HB2 PHE A 45 16.794 9.908 0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 45 16.497 11.635 0.811 1.00 0.00 H new ATOM 0 HD1 PHE A 45 18.108 8.788 2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 45 17.444 13.033 2.597 1.00 0.00 H new ATOM 0 HE1 PHE A 45 19.908 9.043 4.218 1.00 0.00 H new ATOM 0 HE2 PHE A 45 19.244 13.286 4.285 1.00 0.00 H new ATOM 0 HZ PHE A 45 20.477 11.292 5.094 1.00 0.00 H new ATOM 677 N THR A 46 12.951 11.135 1.589 1.00 0.00 N ATOM 678 CA THR A 46 11.904 12.094 1.146 1.00 0.00 C ATOM 679 C THR A 46 12.077 12.375 -0.343 1.00 0.00 C ATOM 680 O THR A 46 11.625 13.382 -0.851 1.00 0.00 O ATOM 681 CB THR A 46 12.039 13.401 1.932 1.00 0.00 C ATOM 682 OG1 THR A 46 12.233 13.106 3.309 1.00 0.00 O ATOM 683 CG2 THR A 46 10.769 14.235 1.761 1.00 0.00 C ATOM 0 H THR A 46 12.615 10.198 1.811 1.00 0.00 H new ATOM 0 HA THR A 46 10.918 11.666 1.326 1.00 0.00 H new ATOM 0 HB THR A 46 12.893 13.964 1.557 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.321 13.942 3.813 1.00 0.00 H new ATOM 0 HG21 THR A 46 10.866 15.165 2.321 1.00 0.00 H new ATOM 0 HG22 THR A 46 10.622 14.461 0.705 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.912 13.674 2.135 1.00 0.00 H new ATOM 691 N SER A 47 12.728 11.492 -1.051 1.00 0.00 N ATOM 692 CA SER A 47 12.926 11.716 -2.511 1.00 0.00 C ATOM 693 C SER A 47 13.651 10.517 -3.126 1.00 0.00 C ATOM 694 O SER A 47 14.443 9.860 -2.480 1.00 0.00 O ATOM 695 CB SER A 47 13.763 12.976 -2.722 1.00 0.00 C ATOM 696 OG SER A 47 12.904 14.108 -2.779 1.00 0.00 O ATOM 0 H SER A 47 13.129 10.629 -0.683 1.00 0.00 H new ATOM 0 HA SER A 47 11.955 11.835 -2.991 1.00 0.00 H new ATOM 0 HB2 SER A 47 14.480 13.090 -1.909 1.00 0.00 H new ATOM 0 HB3 SER A 47 14.337 12.894 -3.645 1.00 0.00 H new ATOM 0 HG SER A 47 12.374 14.158 -1.956 1.00 0.00 H new ATOM 702 N LYS A 48 13.386 10.230 -4.372 1.00 0.00 N ATOM 703 CA LYS A 48 14.061 9.076 -5.032 1.00 0.00 C ATOM 704 C LYS A 48 15.507 9.452 -5.359 1.00 0.00 C ATOM 705 O LYS A 48 16.357 8.600 -5.531 1.00 0.00 O ATOM 706 CB LYS A 48 13.320 8.724 -6.325 1.00 0.00 C ATOM 707 CG LYS A 48 13.318 9.936 -7.262 1.00 0.00 C ATOM 708 CD LYS A 48 12.868 9.502 -8.660 1.00 0.00 C ATOM 709 CE LYS A 48 12.601 10.740 -9.517 1.00 0.00 C ATOM 710 NZ LYS A 48 11.848 10.343 -10.741 1.00 0.00 N ATOM 0 H LYS A 48 12.731 10.745 -4.961 1.00 0.00 H new ATOM 0 HA LYS A 48 14.051 8.216 -4.362 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.801 7.876 -6.812 1.00 0.00 H new ATOM 0 HB3 LYS A 48 12.297 8.424 -6.100 1.00 0.00 H new ATOM 0 HG2 LYS A 48 12.650 10.706 -6.876 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.315 10.374 -7.309 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.636 8.883 -9.125 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.967 8.893 -8.591 1.00 0.00 H new ATOM 0 HE2 LYS A 48 12.030 11.474 -8.948 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.543 11.214 -9.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.666 11.184 -11.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 12.409 9.658 -11.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.943 9.910 -10.467 1.00 0.00 H new ATOM 724 N ALA A 49 15.793 10.722 -5.444 1.00 0.00 N ATOM 725 CA ALA A 49 17.183 11.155 -5.758 1.00 0.00 C ATOM 726 C ALA A 49 18.167 10.383 -4.879 1.00 0.00 C ATOM 727 O ALA A 49 19.306 10.170 -5.243 1.00 0.00 O ATOM 728 CB ALA A 49 17.326 12.653 -5.484 1.00 0.00 C ATOM 0 H ALA A 49 15.123 11.479 -5.309 1.00 0.00 H new ATOM 0 HA ALA A 49 17.396 10.955 -6.808 1.00 0.00 H new ATOM 0 HB1 ALA A 49 18.343 12.969 -5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 49 16.624 13.206 -6.109 1.00 0.00 H new ATOM 0 HB3 ALA A 49 17.112 12.853 -4.434 1.00 0.00 H new ATOM 734 N SER A 50 17.736 9.963 -3.722 1.00 0.00 N ATOM 735 CA SER A 50 18.644 9.206 -2.819 1.00 0.00 C ATOM 736 C SER A 50 18.669 7.735 -3.237 1.00 0.00 C ATOM 737 O SER A 50 19.276 6.948 -2.529 1.00 0.00 O ATOM 738 CB SER A 50 18.139 9.319 -1.382 1.00 0.00 C ATOM 739 OG SER A 50 19.052 8.664 -0.510 1.00 0.00 O ATOM 740 OXT SER A 50 18.080 7.420 -4.258 1.00 0.00 O ATOM 0 H SER A 50 16.793 10.112 -3.363 1.00 0.00 H new ATOM 0 HA SER A 50 19.651 9.619 -2.885 1.00 0.00 H new ATOM 0 HB2 SER A 50 18.038 10.367 -1.101 1.00 0.00 H new ATOM 0 HB3 SER A 50 17.150 8.870 -1.296 1.00 0.00 H new ATOM 0 HG SER A 50 19.420 7.872 -0.956 1.00 0.00 H new