USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 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= 0.783 F(o=-2.5,f=2) USER MOD Set 1.2: A 21 TYR OH : rot -21:sc= 1.22 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0697 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.857! 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=-0.00254 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -61:sc= -1! USER MOD Single : A 47 SER OG : rot -110:sc= -0.7 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -56:sc= 0.232 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -8.836 7.196 -0.086 1.00 0.00 N ATOM 106 CA ALA A 9 -7.483 6.757 0.356 1.00 0.00 C ATOM 107 C ALA A 9 -7.610 5.827 1.562 1.00 0.00 C ATOM 108 O ALA A 9 -7.250 4.669 1.504 1.00 0.00 O ATOM 109 CB ALA A 9 -6.653 7.981 0.743 1.00 0.00 C ATOM 0 HA ALA A 9 -6.993 6.225 -0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.662 7.661 1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.557 8.643 -0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.146 8.513 1.556 1.00 0.00 H new ATOM 115 N ALA A 10 -8.115 6.322 2.660 1.00 0.00 N ATOM 116 CA ALA A 10 -8.253 5.457 3.864 1.00 0.00 C ATOM 117 C ALA A 10 -9.080 4.222 3.519 1.00 0.00 C ATOM 118 O ALA A 10 -8.796 3.139 3.971 1.00 0.00 O ATOM 119 CB ALA A 10 -8.940 6.231 4.983 1.00 0.00 C ATOM 0 H ALA A 10 -8.436 7.283 2.774 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.261 5.149 4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.038 5.592 5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.345 7.108 5.237 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.929 6.547 4.653 1.00 0.00 H new ATOM 125 N PHE A 11 -10.101 4.363 2.722 1.00 0.00 N ATOM 126 CA PHE A 11 -10.914 3.168 2.374 1.00 0.00 C ATOM 127 C PHE A 11 -9.969 2.035 1.972 1.00 0.00 C ATOM 128 O PHE A 11 -10.107 0.918 2.415 1.00 0.00 O ATOM 129 CB PHE A 11 -11.864 3.491 1.216 1.00 0.00 C ATOM 130 CG PHE A 11 -13.221 2.893 1.510 1.00 0.00 C ATOM 131 CD1 PHE A 11 -14.057 3.491 2.461 1.00 0.00 C ATOM 132 CD2 PHE A 11 -13.641 1.736 0.840 1.00 0.00 C ATOM 133 CE1 PHE A 11 -15.310 2.935 2.743 1.00 0.00 C ATOM 134 CE2 PHE A 11 -14.895 1.180 1.121 1.00 0.00 C ATOM 135 CZ PHE A 11 -15.729 1.779 2.073 1.00 0.00 C ATOM 0 H PHE A 11 -10.404 5.242 2.302 1.00 0.00 H new ATOM 0 HA PHE A 11 -11.512 2.868 3.235 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.948 4.570 1.088 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -11.470 3.089 0.283 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.734 4.383 2.978 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.997 1.273 0.107 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.953 3.397 3.477 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -15.219 0.289 0.603 1.00 0.00 H new ATOM 0 HZ PHE A 11 -16.696 1.349 2.291 1.00 0.00 H new ATOM 145 N ASP A 12 -8.997 2.320 1.145 1.00 0.00 N ATOM 146 CA ASP A 12 -8.039 1.253 0.732 1.00 0.00 C ATOM 147 C ASP A 12 -7.137 0.900 1.921 1.00 0.00 C ATOM 148 O ASP A 12 -6.684 -0.218 2.060 1.00 0.00 O ATOM 149 CB ASP A 12 -7.181 1.749 -0.442 1.00 0.00 C ATOM 150 CG ASP A 12 -6.193 2.813 0.047 1.00 0.00 C ATOM 151 OD1 ASP A 12 -5.396 2.500 0.915 1.00 0.00 O ATOM 152 OD2 ASP A 12 -6.249 3.922 -0.461 1.00 0.00 O ATOM 0 H ASP A 12 -8.826 3.240 0.740 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.592 0.368 0.417 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.639 0.914 -0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.820 2.165 -1.221 1.00 0.00 H new ATOM 157 N SER A 13 -6.876 1.849 2.781 1.00 0.00 N ATOM 158 CA SER A 13 -6.009 1.576 3.966 1.00 0.00 C ATOM 159 C SER A 13 -6.833 0.881 5.062 1.00 0.00 C ATOM 160 O SER A 13 -6.729 -0.322 5.262 1.00 0.00 O ATOM 161 CB SER A 13 -5.459 2.893 4.501 1.00 0.00 C ATOM 162 OG SER A 13 -4.051 2.784 4.659 1.00 0.00 O ATOM 0 H SER A 13 -7.227 2.804 2.714 1.00 0.00 H new ATOM 0 HA SER A 13 -5.184 0.927 3.671 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.698 3.706 3.815 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.926 3.134 5.456 1.00 0.00 H new ATOM 0 HG SER A 13 -3.694 3.630 5.001 1.00 0.00 H new ATOM 168 N LEU A 14 -7.649 1.630 5.782 1.00 0.00 N ATOM 169 CA LEU A 14 -8.477 1.012 6.862 1.00 0.00 C ATOM 170 C LEU A 14 -9.040 -0.322 6.370 1.00 0.00 C ATOM 171 O LEU A 14 -9.111 -1.284 7.108 1.00 0.00 O ATOM 172 CB LEU A 14 -9.634 1.952 7.237 1.00 0.00 C ATOM 173 CG LEU A 14 -10.617 2.056 6.073 1.00 0.00 C ATOM 174 CD1 LEU A 14 -11.627 0.912 6.154 1.00 0.00 C ATOM 175 CD2 LEU A 14 -11.356 3.394 6.152 1.00 0.00 C ATOM 0 H LEU A 14 -7.772 2.636 5.664 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.855 0.844 7.741 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.145 1.578 8.124 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.246 2.940 7.486 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.073 1.993 5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.329 0.986 5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.102 -0.042 6.101 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.172 0.974 7.096 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.059 3.471 5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.900 3.454 7.095 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.637 4.211 6.095 1.00 0.00 H new ATOM 187 N GLN A 15 -9.431 -0.396 5.123 1.00 0.00 N ATOM 188 CA GLN A 15 -9.971 -1.676 4.595 1.00 0.00 C ATOM 189 C GLN A 15 -8.824 -2.664 4.456 1.00 0.00 C ATOM 190 O GLN A 15 -8.907 -3.792 4.902 1.00 0.00 O ATOM 191 CB GLN A 15 -10.617 -1.446 3.230 1.00 0.00 C ATOM 192 CG GLN A 15 -11.435 -2.675 2.840 1.00 0.00 C ATOM 193 CD GLN A 15 -12.823 -2.576 3.469 1.00 0.00 C ATOM 194 OE1 GLN A 15 -12.989 -2.932 4.713 1.00 0.00 O flip ATOM 195 NE2 GLN A 15 -13.769 -2.172 2.821 1.00 0.00 N flip ATOM 0 H GLN A 15 -9.398 0.373 4.454 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.725 -2.068 5.278 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.258 -0.565 3.263 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.849 -1.254 2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.518 -2.742 1.755 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.934 -3.582 3.178 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.639 -1.894 1.848 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.692 -2.111 3.250 1.00 0.00 H new ATOM 204 N ALA A 16 -7.739 -2.241 3.852 1.00 0.00 N ATOM 205 CA ALA A 16 -6.565 -3.144 3.694 1.00 0.00 C ATOM 206 C ALA A 16 -6.369 -3.914 4.968 1.00 0.00 C ATOM 207 O ALA A 16 -6.738 -5.063 5.089 1.00 0.00 O ATOM 208 CB ALA A 16 -5.315 -2.310 3.406 1.00 0.00 C ATOM 0 H ALA A 16 -7.620 -1.306 3.462 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.737 -3.833 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.456 -2.970 3.290 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.461 -1.740 2.488 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.137 -1.624 4.234 1.00 0.00 H new ATOM 214 N SER A 17 -5.821 -3.282 5.912 1.00 0.00 N ATOM 215 CA SER A 17 -5.601 -3.936 7.233 1.00 0.00 C ATOM 216 C SER A 17 -6.919 -3.905 8.010 1.00 0.00 C ATOM 217 O SER A 17 -7.114 -3.082 8.882 1.00 0.00 O ATOM 218 CB SER A 17 -4.527 -3.173 8.012 1.00 0.00 C ATOM 219 OG SER A 17 -3.847 -2.286 7.130 1.00 0.00 O ATOM 0 H SER A 17 -5.499 -2.316 5.851 1.00 0.00 H new ATOM 0 HA SER A 17 -5.271 -4.965 7.093 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.983 -2.613 8.829 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.820 -3.872 8.459 1.00 0.00 H new ATOM 0 HG SER A 17 -3.160 -1.794 7.626 1.00 0.00 H new ATOM 225 N ALA A 18 -7.839 -4.778 7.684 1.00 0.00 N ATOM 226 CA ALA A 18 -9.158 -4.763 8.400 1.00 0.00 C ATOM 227 C ALA A 18 -9.480 -6.139 9.009 1.00 0.00 C ATOM 228 O ALA A 18 -10.552 -6.656 8.832 1.00 0.00 O ATOM 229 CB ALA A 18 -10.264 -4.376 7.415 1.00 0.00 C ATOM 0 H ALA A 18 -7.740 -5.493 6.963 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.099 -4.035 9.210 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.224 -4.364 7.932 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.059 -3.386 7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.298 -5.102 6.603 1.00 0.00 H new ATOM 235 N THR A 19 -8.563 -6.707 9.740 1.00 0.00 N ATOM 236 CA THR A 19 -8.808 -8.047 10.400 1.00 0.00 C ATOM 237 C THR A 19 -9.753 -8.941 9.557 1.00 0.00 C ATOM 238 O THR A 19 -9.299 -9.655 8.702 1.00 0.00 O ATOM 239 CB THR A 19 -9.413 -7.824 11.793 1.00 0.00 C ATOM 240 OG1 THR A 19 -10.227 -8.936 12.142 1.00 0.00 O ATOM 241 CG2 THR A 19 -10.253 -6.543 11.795 1.00 0.00 C ATOM 0 H THR A 19 -7.642 -6.307 9.918 1.00 0.00 H new ATOM 0 HA THR A 19 -7.851 -8.563 10.482 1.00 0.00 H new ATOM 0 HB THR A 19 -8.610 -7.723 12.523 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.611 -8.793 13.032 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.680 -6.390 12.786 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.621 -5.693 11.537 1.00 0.00 H new ATOM 0 HG23 THR A 19 -11.056 -6.634 11.064 1.00 0.00 H new ATOM 249 N GLU A 20 -11.073 -8.905 9.833 1.00 0.00 N ATOM 250 CA GLU A 20 -12.092 -9.771 9.075 1.00 0.00 C ATOM 251 C GLU A 20 -11.552 -10.215 7.721 1.00 0.00 C ATOM 252 O GLU A 20 -10.638 -11.011 7.632 1.00 0.00 O ATOM 253 CB GLU A 20 -13.393 -8.975 8.883 1.00 0.00 C ATOM 254 CG GLU A 20 -13.078 -7.544 8.447 1.00 0.00 C ATOM 255 CD GLU A 20 -12.951 -6.648 9.683 1.00 0.00 C ATOM 256 OE1 GLU A 20 -13.234 -7.126 10.769 1.00 0.00 O ATOM 257 OE2 GLU A 20 -12.572 -5.499 9.520 1.00 0.00 O ATOM 0 H GLU A 20 -11.484 -8.311 10.553 1.00 0.00 H new ATOM 0 HA GLU A 20 -12.286 -10.667 9.665 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -14.018 -9.462 8.134 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.961 -8.963 9.813 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.151 -7.523 7.873 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -13.866 -7.170 7.793 1.00 0.00 H new ATOM 264 N TYR A 21 -12.093 -9.716 6.665 1.00 0.00 N ATOM 265 CA TYR A 21 -11.592 -10.083 5.370 1.00 0.00 C ATOM 266 C TYR A 21 -10.306 -9.287 5.144 1.00 0.00 C ATOM 267 O TYR A 21 -9.636 -9.438 4.148 1.00 0.00 O ATOM 268 CB TYR A 21 -12.622 -9.742 4.314 1.00 0.00 C ATOM 269 CG TYR A 21 -13.230 -8.391 4.574 1.00 0.00 C ATOM 270 CD1 TYR A 21 -12.593 -7.238 4.102 1.00 0.00 C ATOM 271 CD2 TYR A 21 -14.436 -8.290 5.273 1.00 0.00 C ATOM 272 CE1 TYR A 21 -13.161 -5.984 4.331 1.00 0.00 C ATOM 273 CE2 TYR A 21 -15.007 -7.037 5.501 1.00 0.00 C ATOM 274 CZ TYR A 21 -14.372 -5.882 5.032 1.00 0.00 C ATOM 275 OH TYR A 21 -14.939 -4.645 5.258 1.00 0.00 O ATOM 0 H TYR A 21 -12.874 -9.060 6.662 1.00 0.00 H new ATOM 0 HA TYR A 21 -11.391 -11.153 5.310 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.156 -9.752 3.329 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -13.404 -10.501 4.304 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.662 -7.319 3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -14.926 -9.181 5.637 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.669 -5.093 3.969 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -15.940 -6.959 6.040 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.250 -3.952 5.188 1.00 0.00 H new ATOM 285 N ILE A 22 -9.959 -8.439 6.106 1.00 0.00 N ATOM 286 CA ILE A 22 -8.716 -7.622 6.021 1.00 0.00 C ATOM 287 C ILE A 22 -8.578 -6.962 4.648 1.00 0.00 C ATOM 288 O ILE A 22 -7.556 -7.038 4.030 1.00 0.00 O ATOM 289 CB ILE A 22 -7.492 -8.510 6.330 1.00 0.00 C ATOM 290 CG1 ILE A 22 -6.210 -7.696 6.144 1.00 0.00 C ATOM 291 CG2 ILE A 22 -7.466 -9.726 5.404 1.00 0.00 C ATOM 292 CD1 ILE A 22 -5.122 -8.234 7.076 1.00 0.00 C ATOM 0 H ILE A 22 -10.505 -8.287 6.954 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.773 -6.823 6.760 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.561 -8.857 7.361 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.877 -7.754 5.108 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.400 -6.644 6.359 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.597 -10.341 5.636 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.374 -10.312 5.547 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.409 -9.393 4.368 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.209 -7.654 6.943 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.456 -8.153 8.110 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.925 -9.280 6.840 1.00 0.00 H new ATOM 304 N GLY A 23 -9.609 -6.284 4.192 1.00 0.00 N ATOM 305 CA GLY A 23 -9.545 -5.579 2.861 1.00 0.00 C ATOM 306 C GLY A 23 -8.727 -6.393 1.855 1.00 0.00 C ATOM 307 O GLY A 23 -8.049 -5.844 1.008 1.00 0.00 O ATOM 0 H GLY A 23 -10.497 -6.187 4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.553 -5.425 2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.098 -4.593 2.987 1.00 0.00 H new ATOM 311 N TYR A 24 -8.799 -7.690 1.941 1.00 0.00 N ATOM 312 CA TYR A 24 -8.059 -8.563 1.016 1.00 0.00 C ATOM 313 C TYR A 24 -6.708 -7.941 0.640 1.00 0.00 C ATOM 314 O TYR A 24 -6.262 -8.015 -0.479 1.00 0.00 O ATOM 315 CB TYR A 24 -8.900 -8.810 -0.216 1.00 0.00 C ATOM 316 CG TYR A 24 -8.447 -10.089 -0.802 1.00 0.00 C ATOM 317 CD1 TYR A 24 -7.416 -10.070 -1.702 1.00 0.00 C ATOM 318 CD2 TYR A 24 -9.030 -11.298 -0.411 1.00 0.00 C ATOM 319 CE1 TYR A 24 -6.933 -11.258 -2.243 1.00 0.00 C ATOM 320 CE2 TYR A 24 -8.562 -12.498 -0.949 1.00 0.00 C ATOM 321 CZ TYR A 24 -7.507 -12.480 -1.869 1.00 0.00 C ATOM 322 OH TYR A 24 -7.032 -13.661 -2.404 1.00 0.00 O ATOM 0 H TYR A 24 -9.357 -8.186 2.636 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.856 -9.515 1.507 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -9.958 -8.858 0.043 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.784 -7.996 -0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.975 -9.128 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.839 -11.304 0.304 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.117 -11.238 -2.950 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.012 -13.436 -0.657 1.00 0.00 H new ATOM 0 HH TYR A 24 -7.541 -14.414 -2.037 1.00 0.00 H new ATOM 332 N ALA A 25 -6.056 -7.351 1.583 1.00 0.00 N ATOM 333 CA ALA A 25 -4.731 -6.745 1.319 1.00 0.00 C ATOM 334 C ALA A 25 -3.697 -7.458 2.200 1.00 0.00 C ATOM 335 O ALA A 25 -2.515 -7.446 1.936 1.00 0.00 O ATOM 336 CB ALA A 25 -4.776 -5.253 1.665 1.00 0.00 C ATOM 0 H ALA A 25 -6.387 -7.259 2.544 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.462 -6.852 0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.801 -4.805 1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.530 -4.760 1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.028 -5.131 2.718 1.00 0.00 H new ATOM 342 N TRP A 26 -4.150 -8.085 3.249 1.00 0.00 N ATOM 343 CA TRP A 26 -3.224 -8.807 4.165 1.00 0.00 C ATOM 344 C TRP A 26 -2.100 -9.524 3.385 1.00 0.00 C ATOM 345 O TRP A 26 -1.041 -9.781 3.921 1.00 0.00 O ATOM 346 CB TRP A 26 -4.041 -9.824 4.982 1.00 0.00 C ATOM 347 CG TRP A 26 -4.088 -11.170 4.298 1.00 0.00 C ATOM 348 CD1 TRP A 26 -3.653 -12.327 4.850 1.00 0.00 C ATOM 349 CD2 TRP A 26 -4.588 -11.520 2.965 1.00 0.00 C ATOM 350 NE1 TRP A 26 -3.854 -13.356 3.957 1.00 0.00 N ATOM 351 CE2 TRP A 26 -4.426 -12.915 2.782 1.00 0.00 C ATOM 352 CE3 TRP A 26 -5.162 -10.779 1.907 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -4.814 -13.550 1.606 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -5.551 -11.423 0.721 1.00 0.00 C ATOM 355 CH2 TRP A 26 -5.377 -12.806 0.574 1.00 0.00 C ATOM 0 H TRP A 26 -5.134 -8.128 3.514 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.746 -8.086 4.828 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.602 -9.933 5.974 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -5.055 -9.450 5.122 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.218 -12.427 5.833 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -3.609 -14.329 4.143 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -5.302 -9.713 2.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.679 -14.616 1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.987 -10.849 -0.083 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -5.680 -13.294 -0.340 1.00 0.00 H new ATOM 366 N ALA A 27 -2.314 -9.854 2.141 1.00 0.00 N ATOM 367 CA ALA A 27 -1.247 -10.553 1.378 1.00 0.00 C ATOM 368 C ALA A 27 -0.714 -9.628 0.294 1.00 0.00 C ATOM 369 O ALA A 27 0.393 -9.148 0.367 1.00 0.00 O ATOM 370 CB ALA A 27 -1.818 -11.821 0.738 1.00 0.00 C ATOM 0 H ALA A 27 -3.175 -9.671 1.625 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.436 -10.827 2.054 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.034 -12.331 0.179 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.198 -12.482 1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.630 -11.553 0.062 1.00 0.00 H new ATOM 376 N MET A 28 -1.493 -9.379 -0.714 1.00 0.00 N ATOM 377 CA MET A 28 -1.037 -8.496 -1.801 1.00 0.00 C ATOM 378 C MET A 28 -0.443 -7.214 -1.212 1.00 0.00 C ATOM 379 O MET A 28 0.620 -6.771 -1.598 1.00 0.00 O ATOM 380 CB MET A 28 -2.223 -8.137 -2.701 1.00 0.00 C ATOM 381 CG MET A 28 -1.707 -7.545 -4.014 1.00 0.00 C ATOM 382 SD MET A 28 -1.855 -5.741 -3.961 1.00 0.00 S ATOM 383 CE MET A 28 -2.376 -5.502 -5.679 1.00 0.00 C ATOM 0 H MET A 28 -2.434 -9.755 -0.828 1.00 0.00 H new ATOM 0 HA MET A 28 -0.276 -9.012 -2.386 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.823 -9.025 -2.901 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.872 -7.421 -2.197 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.667 -7.831 -4.170 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.277 -7.943 -4.854 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.527 -4.439 -5.869 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.606 -5.884 -6.349 1.00 0.00 H new ATOM 0 HE3 MET A 28 -3.309 -6.038 -5.854 1.00 0.00 H new ATOM 393 N VAL A 29 -1.135 -6.613 -0.289 1.00 0.00 N ATOM 394 CA VAL A 29 -0.639 -5.351 0.326 1.00 0.00 C ATOM 395 C VAL A 29 0.851 -5.487 0.708 1.00 0.00 C ATOM 396 O VAL A 29 1.648 -4.612 0.438 1.00 0.00 O ATOM 397 CB VAL A 29 -1.501 -5.027 1.570 1.00 0.00 C ATOM 398 CG1 VAL A 29 -0.852 -5.587 2.847 1.00 0.00 C ATOM 399 CG2 VAL A 29 -1.650 -3.510 1.699 1.00 0.00 C ATOM 0 H VAL A 29 -2.031 -6.944 0.070 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.723 -4.535 -0.391 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.479 -5.491 1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.476 -5.347 3.708 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.754 -6.669 2.761 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.135 -5.143 2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.257 -3.277 2.574 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.665 -3.056 1.809 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.134 -3.115 0.806 1.00 0.00 H new ATOM 409 N VAL A 30 1.229 -6.569 1.338 1.00 0.00 N ATOM 410 CA VAL A 30 2.661 -6.736 1.734 1.00 0.00 C ATOM 411 C VAL A 30 3.503 -7.077 0.504 1.00 0.00 C ATOM 412 O VAL A 30 4.653 -6.699 0.404 1.00 0.00 O ATOM 413 CB VAL A 30 2.785 -7.859 2.767 1.00 0.00 C ATOM 414 CG1 VAL A 30 2.023 -7.472 4.034 1.00 0.00 C ATOM 415 CG2 VAL A 30 2.199 -9.153 2.196 1.00 0.00 C ATOM 0 H VAL A 30 0.613 -7.340 1.595 1.00 0.00 H new ATOM 0 HA VAL A 30 3.021 -5.804 2.169 1.00 0.00 H new ATOM 0 HB VAL A 30 3.837 -8.014 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.111 -8.271 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.442 -6.553 4.444 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.972 -7.315 3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.289 -9.950 2.934 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.147 -9.000 1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.743 -9.431 1.293 1.00 0.00 H new ATOM 425 N VAL A 31 2.943 -7.785 -0.435 1.00 0.00 N ATOM 426 CA VAL A 31 3.715 -8.142 -1.653 1.00 0.00 C ATOM 427 C VAL A 31 4.239 -6.862 -2.306 1.00 0.00 C ATOM 428 O VAL A 31 5.430 -6.697 -2.509 1.00 0.00 O ATOM 429 CB VAL A 31 2.805 -8.890 -2.634 1.00 0.00 C ATOM 430 CG1 VAL A 31 3.505 -9.017 -3.988 1.00 0.00 C ATOM 431 CG2 VAL A 31 2.507 -10.290 -2.087 1.00 0.00 C ATOM 0 H VAL A 31 1.984 -8.131 -0.411 1.00 0.00 H new ATOM 0 HA VAL A 31 4.554 -8.784 -1.384 1.00 0.00 H new ATOM 0 HB VAL A 31 1.874 -8.337 -2.755 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.857 -9.549 -4.684 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.721 -8.023 -4.380 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.437 -9.569 -3.866 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.860 -10.823 -2.784 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.440 -10.840 -1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.008 -10.205 -1.122 1.00 0.00 H new ATOM 441 N ILE A 32 3.364 -5.951 -2.640 1.00 0.00 N ATOM 442 CA ILE A 32 3.820 -4.698 -3.274 1.00 0.00 C ATOM 443 C ILE A 32 4.740 -3.959 -2.350 1.00 0.00 C ATOM 444 O ILE A 32 5.810 -3.618 -2.718 1.00 0.00 O ATOM 445 CB ILE A 32 2.640 -3.830 -3.601 1.00 0.00 C ATOM 446 CG1 ILE A 32 3.125 -2.471 -4.114 1.00 0.00 C ATOM 447 CG2 ILE A 32 1.767 -3.630 -2.360 1.00 0.00 C ATOM 448 CD1 ILE A 32 2.761 -2.329 -5.591 1.00 0.00 C ATOM 0 H ILE A 32 2.357 -6.028 -2.498 1.00 0.00 H new ATOM 0 HA ILE A 32 4.353 -4.945 -4.192 1.00 0.00 H new ATOM 0 HB ILE A 32 2.047 -4.320 -4.374 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.668 -1.667 -3.536 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.204 -2.384 -3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.915 -2.999 -2.612 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.410 -4.597 -2.007 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.354 -3.152 -1.576 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.105 -1.362 -5.959 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.239 -3.126 -6.162 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.679 -2.398 -5.707 1.00 0.00 H new ATOM 460 N VAL A 33 4.347 -3.708 -1.139 1.00 0.00 N ATOM 461 CA VAL A 33 5.267 -2.982 -0.229 1.00 0.00 C ATOM 462 C VAL A 33 6.634 -3.630 -0.316 1.00 0.00 C ATOM 463 O VAL A 33 7.646 -3.003 -0.075 1.00 0.00 O ATOM 464 CB VAL A 33 4.742 -3.042 1.205 1.00 0.00 C ATOM 465 CG1 VAL A 33 5.698 -2.291 2.133 1.00 0.00 C ATOM 466 CG2 VAL A 33 3.357 -2.393 1.266 1.00 0.00 C ATOM 0 H VAL A 33 3.444 -3.969 -0.743 1.00 0.00 H new ATOM 0 HA VAL A 33 5.334 -1.934 -0.522 1.00 0.00 H new ATOM 0 HB VAL A 33 4.672 -4.082 1.523 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.322 -2.335 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.685 -2.752 2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.769 -1.250 1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.980 -2.435 2.288 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.428 -1.353 0.948 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.675 -2.929 0.606 1.00 0.00 H new ATOM 476 N GLY A 34 6.684 -4.871 -0.711 1.00 0.00 N ATOM 477 CA GLY A 34 8.001 -5.523 -0.869 1.00 0.00 C ATOM 478 C GLY A 34 8.672 -4.845 -2.050 1.00 0.00 C ATOM 479 O GLY A 34 9.799 -4.398 -1.978 1.00 0.00 O ATOM 0 H GLY A 34 5.875 -5.453 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.600 -5.413 0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.887 -6.592 -1.048 1.00 0.00 H new ATOM 483 N ALA A 35 7.958 -4.745 -3.139 1.00 0.00 N ATOM 484 CA ALA A 35 8.506 -4.075 -4.345 1.00 0.00 C ATOM 485 C ALA A 35 8.699 -2.563 -4.073 1.00 0.00 C ATOM 486 O ALA A 35 9.758 -2.032 -4.290 1.00 0.00 O ATOM 487 CB ALA A 35 7.537 -4.261 -5.514 1.00 0.00 C ATOM 0 H ALA A 35 7.009 -5.104 -3.242 1.00 0.00 H new ATOM 0 HA ALA A 35 9.471 -4.519 -4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.938 -3.770 -6.401 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.409 -5.325 -5.715 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.572 -3.821 -5.260 1.00 0.00 H new ATOM 493 N THR A 36 7.681 -1.858 -3.604 1.00 0.00 N ATOM 494 CA THR A 36 7.857 -0.399 -3.347 1.00 0.00 C ATOM 495 C THR A 36 9.079 -0.175 -2.451 1.00 0.00 C ATOM 496 O THR A 36 10.031 0.475 -2.832 1.00 0.00 O ATOM 497 CB THR A 36 6.608 0.148 -2.649 1.00 0.00 C ATOM 498 OG1 THR A 36 5.452 -0.241 -3.378 1.00 0.00 O ATOM 499 CG2 THR A 36 6.684 1.672 -2.586 1.00 0.00 C ATOM 0 H THR A 36 6.755 -2.232 -3.395 1.00 0.00 H new ATOM 0 HA THR A 36 8.005 0.119 -4.295 1.00 0.00 H new ATOM 0 HB THR A 36 6.552 -0.253 -1.637 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.652 0.107 -2.932 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.795 2.060 -2.089 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.571 1.969 -2.027 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.740 2.076 -3.597 1.00 0.00 H new ATOM 507 N ILE A 37 9.052 -0.705 -1.263 1.00 0.00 N ATOM 508 CA ILE A 37 10.206 -0.524 -0.324 1.00 0.00 C ATOM 509 C ILE A 37 11.467 -1.169 -0.903 1.00 0.00 C ATOM 510 O ILE A 37 12.572 -0.888 -0.481 1.00 0.00 O ATOM 511 CB ILE A 37 9.874 -1.193 0.998 1.00 0.00 C ATOM 512 CG1 ILE A 37 8.758 -0.413 1.696 1.00 0.00 C ATOM 513 CG2 ILE A 37 11.118 -1.215 1.889 1.00 0.00 C ATOM 514 CD1 ILE A 37 8.357 -1.134 2.984 1.00 0.00 C ATOM 0 H ILE A 37 8.279 -1.260 -0.894 1.00 0.00 H new ATOM 0 HA ILE A 37 10.384 0.541 -0.178 1.00 0.00 H new ATOM 0 HB ILE A 37 9.544 -2.216 0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.095 0.599 1.923 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.896 -0.321 1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.878 -1.696 2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.912 -1.771 1.391 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.451 -0.194 2.074 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.562 -0.577 3.480 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.003 -2.137 2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.220 -1.202 3.646 1.00 0.00 H new ATOM 526 N GLY A 38 11.311 -2.025 -1.864 1.00 0.00 N ATOM 527 CA GLY A 38 12.498 -2.692 -2.478 1.00 0.00 C ATOM 528 C GLY A 38 13.207 -1.683 -3.360 1.00 0.00 C ATOM 529 O GLY A 38 14.287 -1.220 -3.053 1.00 0.00 O ATOM 0 H GLY A 38 10.410 -2.298 -2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 38 13.171 -3.058 -1.703 1.00 0.00 H new ATOM 0 HA3 GLY A 38 12.187 -3.557 -3.064 1.00 0.00 H new ATOM 533 N ILE A 39 12.590 -1.312 -4.441 1.00 0.00 N ATOM 534 CA ILE A 39 13.197 -0.307 -5.329 1.00 0.00 C ATOM 535 C ILE A 39 13.316 1.006 -4.556 1.00 0.00 C ATOM 536 O ILE A 39 13.970 1.931 -4.985 1.00 0.00 O ATOM 537 CB ILE A 39 12.307 -0.104 -6.558 1.00 0.00 C ATOM 538 CG1 ILE A 39 12.212 -1.418 -7.339 1.00 0.00 C ATOM 539 CG2 ILE A 39 12.912 0.977 -7.453 1.00 0.00 C ATOM 540 CD1 ILE A 39 11.128 -1.299 -8.411 1.00 0.00 C ATOM 0 H ILE A 39 11.684 -1.668 -4.745 1.00 0.00 H new ATOM 0 HA ILE A 39 14.182 -0.639 -5.658 1.00 0.00 H new ATOM 0 HB ILE A 39 11.311 0.204 -6.239 1.00 0.00 H new ATOM 0 HG12 ILE A 39 13.172 -1.648 -7.802 1.00 0.00 H new ATOM 0 HG13 ILE A 39 11.979 -2.240 -6.662 1.00 0.00 H new ATOM 0 HG21 ILE A 39 12.278 1.122 -8.328 1.00 0.00 H new ATOM 0 HG22 ILE A 39 12.982 1.912 -6.897 1.00 0.00 H new ATOM 0 HG23 ILE A 39 13.908 0.669 -7.773 1.00 0.00 H new ATOM 0 HD11 ILE A 39 11.061 -2.235 -8.966 1.00 0.00 H new ATOM 0 HD12 ILE A 39 10.169 -1.089 -7.937 1.00 0.00 H new ATOM 0 HD13 ILE A 39 11.380 -0.488 -9.095 1.00 0.00 H new ATOM 552 N LYS A 40 12.687 1.095 -3.403 1.00 0.00 N ATOM 553 CA LYS A 40 12.785 2.352 -2.610 1.00 0.00 C ATOM 554 C LYS A 40 14.171 2.426 -1.956 1.00 0.00 C ATOM 555 O LYS A 40 15.050 3.141 -2.408 1.00 0.00 O ATOM 556 CB LYS A 40 11.703 2.359 -1.525 1.00 0.00 C ATOM 557 CG LYS A 40 11.767 3.674 -0.747 1.00 0.00 C ATOM 558 CD LYS A 40 10.475 4.460 -0.971 1.00 0.00 C ATOM 559 CE LYS A 40 10.435 5.660 -0.024 1.00 0.00 C ATOM 560 NZ LYS A 40 9.079 5.766 0.587 1.00 0.00 N ATOM 0 H LYS A 40 12.118 0.357 -2.987 1.00 0.00 H new ATOM 0 HA LYS A 40 12.642 3.212 -3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.719 2.240 -1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.847 1.517 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.905 3.474 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.625 4.262 -1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.418 4.798 -2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.612 3.818 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.189 5.547 0.755 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.673 6.574 -0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.051 6.582 1.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.369 5.892 -0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.869 4.898 1.119 1.00 0.00 H new ATOM 574 N LEU A 41 14.376 1.686 -0.899 1.00 0.00 N ATOM 575 CA LEU A 41 15.703 1.707 -0.218 1.00 0.00 C ATOM 576 C LEU A 41 16.803 1.401 -1.235 1.00 0.00 C ATOM 577 O LEU A 41 17.847 2.022 -1.240 1.00 0.00 O ATOM 578 CB LEU A 41 15.726 0.652 0.891 1.00 0.00 C ATOM 579 CG LEU A 41 15.415 1.311 2.235 1.00 0.00 C ATOM 580 CD1 LEU A 41 15.132 0.231 3.280 1.00 0.00 C ATOM 581 CD2 LEU A 41 16.616 2.147 2.681 1.00 0.00 C ATOM 0 H LEU A 41 13.682 1.068 -0.478 1.00 0.00 H new ATOM 0 HA LEU A 41 15.872 2.693 0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 41 14.995 -0.128 0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 41 16.703 0.171 0.928 1.00 0.00 H new ATOM 0 HG LEU A 41 14.541 1.954 2.131 1.00 0.00 H new ATOM 0 HD11 LEU A 41 14.910 0.701 4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 41 14.278 -0.367 2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 41 16.006 -0.412 3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 41 16.396 2.618 3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 41 17.489 1.503 2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 41 16.820 2.917 1.937 1.00 0.00 H new ATOM 593 N PHE A 42 16.581 0.450 -2.100 1.00 0.00 N ATOM 594 CA PHE A 42 17.619 0.119 -3.114 1.00 0.00 C ATOM 595 C PHE A 42 17.806 1.316 -4.044 1.00 0.00 C ATOM 596 O PHE A 42 18.887 1.855 -4.171 1.00 0.00 O ATOM 597 CB PHE A 42 17.172 -1.095 -3.930 1.00 0.00 C ATOM 598 CG PHE A 42 18.362 -1.982 -4.207 1.00 0.00 C ATOM 599 CD1 PHE A 42 19.190 -2.390 -3.155 1.00 0.00 C ATOM 600 CD2 PHE A 42 18.635 -2.398 -5.516 1.00 0.00 C ATOM 601 CE1 PHE A 42 20.292 -3.215 -3.411 1.00 0.00 C ATOM 602 CE2 PHE A 42 19.737 -3.224 -5.772 1.00 0.00 C ATOM 603 CZ PHE A 42 20.565 -3.632 -4.719 1.00 0.00 C ATOM 0 H PHE A 42 15.729 -0.109 -2.148 1.00 0.00 H new ATOM 0 HA PHE A 42 18.560 -0.111 -2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.409 -1.652 -3.385 1.00 0.00 H new ATOM 0 HB3 PHE A 42 16.721 -0.770 -4.868 1.00 0.00 H new ATOM 0 HD1 PHE A 42 18.979 -2.069 -2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 42 17.996 -2.082 -6.328 1.00 0.00 H new ATOM 0 HE1 PHE A 42 20.931 -3.530 -2.599 1.00 0.00 H new ATOM 0 HE2 PHE A 42 19.948 -3.546 -6.781 1.00 0.00 H new ATOM 0 HZ PHE A 42 21.415 -4.269 -4.916 1.00 0.00 H new ATOM 613 N LYS A 43 16.756 1.735 -4.693 1.00 0.00 N ATOM 614 CA LYS A 43 16.858 2.902 -5.617 1.00 0.00 C ATOM 615 C LYS A 43 16.785 4.219 -4.828 1.00 0.00 C ATOM 616 O LYS A 43 16.499 5.262 -5.381 1.00 0.00 O ATOM 617 CB LYS A 43 15.713 2.850 -6.630 1.00 0.00 C ATOM 618 CG LYS A 43 16.250 3.161 -8.027 1.00 0.00 C ATOM 619 CD LYS A 43 16.895 1.905 -8.616 1.00 0.00 C ATOM 620 CE LYS A 43 17.060 2.076 -10.126 1.00 0.00 C ATOM 621 NZ LYS A 43 16.046 1.243 -10.833 1.00 0.00 N ATOM 0 H LYS A 43 15.827 1.319 -4.624 1.00 0.00 H new ATOM 0 HA LYS A 43 17.815 2.857 -6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 43 15.249 1.864 -6.619 1.00 0.00 H new ATOM 0 HB3 LYS A 43 14.940 3.569 -6.358 1.00 0.00 H new ATOM 0 HG2 LYS A 43 15.441 3.504 -8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 43 16.981 3.968 -7.976 1.00 0.00 H new ATOM 0 HD2 LYS A 43 17.865 1.730 -8.151 1.00 0.00 H new ATOM 0 HD3 LYS A 43 16.277 1.032 -8.404 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.940 3.124 -10.400 1.00 0.00 H new ATOM 0 HE3 LYS A 43 18.065 1.780 -10.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 16.157 1.358 -11.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 16.181 0.243 -10.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 15.091 1.545 -10.552 1.00 0.00 H new ATOM 635 N LYS A 44 17.053 4.187 -3.546 1.00 0.00 N ATOM 636 CA LYS A 44 17.009 5.442 -2.747 1.00 0.00 C ATOM 637 C LYS A 44 18.098 6.389 -3.252 1.00 0.00 C ATOM 638 O LYS A 44 18.144 7.546 -2.891 1.00 0.00 O ATOM 639 CB LYS A 44 17.253 5.119 -1.273 1.00 0.00 C ATOM 640 CG LYS A 44 16.092 5.651 -0.434 1.00 0.00 C ATOM 641 CD LYS A 44 15.990 7.167 -0.610 1.00 0.00 C ATOM 642 CE LYS A 44 14.585 7.533 -1.088 1.00 0.00 C ATOM 643 NZ LYS A 44 14.674 8.595 -2.131 1.00 0.00 N ATOM 0 H LYS A 44 17.299 3.347 -3.023 1.00 0.00 H new ATOM 0 HA LYS A 44 16.032 5.914 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.350 4.042 -1.137 1.00 0.00 H new ATOM 0 HB3 LYS A 44 18.190 5.567 -0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 44 15.160 5.175 -0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 44 16.246 5.405 0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 44 16.207 7.668 0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.732 7.511 -1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.086 6.652 -1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.984 7.882 -0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.718 8.844 -2.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.133 9.438 -1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.233 8.246 -2.935 1.00 0.00 H new ATOM 657 N PHE A 45 18.977 5.895 -4.089 1.00 0.00 N ATOM 658 CA PHE A 45 20.074 6.749 -4.640 1.00 0.00 C ATOM 659 C PHE A 45 21.144 6.975 -3.574 1.00 0.00 C ATOM 660 O PHE A 45 21.608 8.079 -3.369 1.00 0.00 O ATOM 661 CB PHE A 45 19.508 8.097 -5.099 1.00 0.00 C ATOM 662 CG PHE A 45 18.316 7.861 -5.996 1.00 0.00 C ATOM 663 CD1 PHE A 45 18.509 7.582 -7.354 1.00 0.00 C ATOM 664 CD2 PHE A 45 17.018 7.920 -5.472 1.00 0.00 C ATOM 665 CE1 PHE A 45 17.406 7.362 -8.188 1.00 0.00 C ATOM 666 CE2 PHE A 45 15.915 7.701 -6.305 1.00 0.00 C ATOM 667 CZ PHE A 45 16.109 7.421 -7.664 1.00 0.00 C ATOM 0 H PHE A 45 18.981 4.929 -4.416 1.00 0.00 H new ATOM 0 HA PHE A 45 20.522 6.241 -5.494 1.00 0.00 H new ATOM 0 HB2 PHE A 45 19.215 8.694 -4.235 1.00 0.00 H new ATOM 0 HB3 PHE A 45 20.272 8.662 -5.632 1.00 0.00 H new ATOM 0 HD1 PHE A 45 19.509 7.536 -7.759 1.00 0.00 H new ATOM 0 HD2 PHE A 45 16.868 8.135 -4.424 1.00 0.00 H new ATOM 0 HE1 PHE A 45 17.556 7.147 -9.236 1.00 0.00 H new ATOM 0 HE2 PHE A 45 14.915 7.748 -5.900 1.00 0.00 H new ATOM 0 HZ PHE A 45 15.258 7.251 -8.307 1.00 0.00 H new ATOM 677 N THR A 46 21.544 5.935 -2.897 1.00 0.00 N ATOM 678 CA THR A 46 22.590 6.088 -1.848 1.00 0.00 C ATOM 679 C THR A 46 21.998 6.814 -0.645 1.00 0.00 C ATOM 680 O THR A 46 22.675 7.553 0.041 1.00 0.00 O ATOM 681 CB THR A 46 23.761 6.901 -2.409 1.00 0.00 C ATOM 682 OG1 THR A 46 23.778 6.789 -3.826 1.00 0.00 O ATOM 683 CG2 THR A 46 25.075 6.369 -1.837 1.00 0.00 C ATOM 0 H THR A 46 21.192 4.986 -3.025 1.00 0.00 H new ATOM 0 HA THR A 46 22.945 5.104 -1.542 1.00 0.00 H new ATOM 0 HB THR A 46 23.644 7.948 -2.129 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.900 5.850 -4.078 1.00 0.00 H new ATOM 0 HG21 THR A 46 25.907 6.948 -2.237 1.00 0.00 H new ATOM 0 HG22 THR A 46 25.061 6.457 -0.751 1.00 0.00 H new ATOM 0 HG23 THR A 46 25.195 5.322 -2.115 1.00 0.00 H new ATOM 691 N SER A 47 20.739 6.611 -0.382 1.00 0.00 N ATOM 692 CA SER A 47 20.105 7.293 0.779 1.00 0.00 C ATOM 693 C SER A 47 20.416 6.514 2.059 1.00 0.00 C ATOM 694 O SER A 47 20.791 7.082 3.067 1.00 0.00 O ATOM 695 CB SER A 47 18.591 7.358 0.572 1.00 0.00 C ATOM 696 OG SER A 47 18.081 8.534 1.191 1.00 0.00 O ATOM 0 H SER A 47 20.122 6.003 -0.920 1.00 0.00 H new ATOM 0 HA SER A 47 20.500 8.305 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 47 18.358 7.364 -0.493 1.00 0.00 H new ATOM 0 HB3 SER A 47 18.116 6.474 0.998 1.00 0.00 H new ATOM 0 HG SER A 47 17.551 8.286 1.977 1.00 0.00 H new ATOM 702 N LYS A 48 20.263 5.216 2.032 1.00 0.00 N ATOM 703 CA LYS A 48 20.549 4.410 3.255 1.00 0.00 C ATOM 704 C LYS A 48 20.914 2.972 2.863 1.00 0.00 C ATOM 705 O LYS A 48 20.856 2.066 3.671 1.00 0.00 O ATOM 706 CB LYS A 48 19.311 4.392 4.148 1.00 0.00 C ATOM 707 CG LYS A 48 19.283 5.659 5.004 1.00 0.00 C ATOM 708 CD LYS A 48 18.439 5.413 6.255 1.00 0.00 C ATOM 709 CE LYS A 48 17.866 6.740 6.752 1.00 0.00 C ATOM 710 NZ LYS A 48 16.418 6.816 6.407 1.00 0.00 N ATOM 0 H LYS A 48 19.954 4.681 1.220 1.00 0.00 H new ATOM 0 HA LYS A 48 21.386 4.857 3.791 1.00 0.00 H new ATOM 0 HB2 LYS A 48 18.410 4.332 3.538 1.00 0.00 H new ATOM 0 HB3 LYS A 48 19.323 3.509 4.787 1.00 0.00 H new ATOM 0 HG2 LYS A 48 20.297 5.942 5.287 1.00 0.00 H new ATOM 0 HG3 LYS A 48 18.869 6.488 4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 48 17.631 4.717 6.030 1.00 0.00 H new ATOM 0 HD3 LYS A 48 19.048 4.953 7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.999 6.825 7.831 1.00 0.00 H new ATOM 0 HE3 LYS A 48 18.403 7.573 6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.028 7.719 6.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 16.303 6.754 5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.911 6.029 6.860 1.00 0.00 H new ATOM 724 N ALA A 49 21.288 2.755 1.634 1.00 0.00 N ATOM 725 CA ALA A 49 21.655 1.376 1.201 1.00 0.00 C ATOM 726 C ALA A 49 22.586 1.452 -0.011 1.00 0.00 C ATOM 727 O ALA A 49 23.764 1.167 0.079 1.00 0.00 O ATOM 728 CB ALA A 49 20.387 0.605 0.825 1.00 0.00 C ATOM 0 H ALA A 49 21.356 3.471 0.910 1.00 0.00 H new ATOM 0 HA ALA A 49 22.164 0.862 2.017 1.00 0.00 H new ATOM 0 HB1 ALA A 49 20.655 -0.403 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 49 19.725 0.550 1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 49 19.878 1.118 0.009 1.00 0.00 H new ATOM 734 N SER A 50 22.069 1.835 -1.145 1.00 0.00 N ATOM 735 CA SER A 50 22.926 1.930 -2.359 1.00 0.00 C ATOM 736 C SER A 50 23.923 3.077 -2.187 1.00 0.00 C ATOM 737 O SER A 50 24.101 3.827 -3.132 1.00 0.00 O ATOM 738 CB SER A 50 22.049 2.196 -3.581 1.00 0.00 C ATOM 739 OG SER A 50 22.808 1.967 -4.762 1.00 0.00 O ATOM 740 OXT SER A 50 24.491 3.186 -1.113 1.00 0.00 O ATOM 0 H SER A 50 21.090 2.086 -1.283 1.00 0.00 H new ATOM 0 HA SER A 50 23.467 0.994 -2.498 1.00 0.00 H new ATOM 0 HB2 SER A 50 21.175 1.545 -3.565 1.00 0.00 H new ATOM 0 HB3 SER A 50 21.682 3.222 -3.564 1.00 0.00 H new ATOM 0 HG SER A 50 23.611 2.529 -4.749 1.00 0.00 H new