USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0523 X(o=-0.052,f=-0.18) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -174:sc= 0.892 (180deg=0.865) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00279 K(o=-0.0028,f=-1.1) USER MOD Single : A 35 SER OG : rot 180:sc= 0.121 USER MOD Single : A 38 GLN : amide:sc= 0.411 K(o=0.41,f=-5.4!) USER MOD Single : A 40 MET CE :methyl 162:sc= -0.0466 (180deg=-0.414) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 133:sc= -0.17 (180deg=-1.22) USER MOD Single : A 45 ASN : amide:sc= -0.0368 K(o=-0.037,f=-1.4!) USER MOD Single : A 49 TYR OH : rot -175:sc= 0.124 USER MOD Single : A 50 SER OG : rot -94:sc= 0.00878 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 17 4.091 3.130 -4.462 1.00 49.53 N ATOM 106 CA ALA A 17 3.426 2.153 -5.317 1.00 50.07 C ATOM 107 C ALA A 17 4.312 1.753 -6.489 1.00 50.51 C ATOM 108 O ALA A 17 4.425 0.572 -6.820 1.00 49.49 O ATOM 109 CB ALA A 17 2.098 2.704 -5.816 1.00 49.73 C ATOM 0 HA ALA A 17 3.234 1.260 -4.723 1.00 50.07 H new ATOM 0 HB1 ALA A 17 1.613 1.964 -6.453 1.00 49.73 H new ATOM 0 HB2 ALA A 17 1.454 2.928 -4.965 1.00 49.73 H new ATOM 0 HB3 ALA A 17 2.274 3.615 -6.388 1.00 49.73 H new ATOM 115 N LYS A 18 4.940 2.742 -7.115 1.00 49.53 N ATOM 116 CA LYS A 18 5.839 2.492 -8.234 1.00 50.07 C ATOM 117 C LYS A 18 7.064 1.701 -7.790 1.00 50.51 C ATOM 118 O LYS A 18 7.548 0.830 -8.513 1.00 49.49 O ATOM 119 CB LYS A 18 6.271 3.809 -8.880 1.00 49.82 C ATOM 120 CG LYS A 18 5.176 4.507 -9.677 1.00 49.82 C ATOM 121 CD LYS A 18 5.663 5.832 -10.244 1.00 49.82 C ATOM 122 CE LYS A 18 4.557 6.549 -11.006 1.00 50.21 C ATOM 123 NZ LYS A 18 5.016 7.852 -11.557 1.00 49.70 N ATOM 0 H LYS A 18 4.842 3.726 -6.865 1.00 49.53 H new ATOM 0 HA LYS A 18 5.297 1.898 -8.970 1.00 50.07 H new ATOM 0 HB2 LYS A 18 6.623 4.484 -8.100 1.00 49.82 H new ATOM 0 HB3 LYS A 18 7.117 3.616 -9.540 1.00 49.82 H new ATOM 0 HG2 LYS A 18 4.847 3.860 -10.490 1.00 49.82 H new ATOM 0 HG3 LYS A 18 4.311 4.679 -9.037 1.00 49.82 H new ATOM 0 HD2 LYS A 18 6.020 6.467 -9.433 1.00 49.82 H new ATOM 0 HD3 LYS A 18 6.510 5.657 -10.908 1.00 49.82 H new ATOM 0 HE2 LYS A 18 4.207 5.914 -11.820 1.00 50.21 H new ATOM 0 HE3 LYS A 18 3.708 6.714 -10.343 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 4.233 8.308 -12.068 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 5.326 8.468 -10.779 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 5.810 7.693 -12.210 1.00 49.70 H new ATOM 137 N GLN A 19 7.561 2.011 -6.598 1.00 49.53 N ATOM 138 CA GLN A 19 8.711 1.308 -6.040 1.00 50.07 C ATOM 139 C GLN A 19 8.388 -0.159 -5.785 1.00 50.51 C ATOM 140 O GLN A 19 9.181 -1.044 -6.105 1.00 49.49 O ATOM 141 CB GLN A 19 9.165 1.972 -4.738 1.00 49.82 C ATOM 142 CG GLN A 19 10.414 1.358 -4.129 1.00 49.82 C ATOM 143 CD GLN A 19 11.629 1.510 -5.025 1.00 50.55 C ATOM 144 OE1 GLN A 19 11.897 2.594 -5.552 1.00 49.45 O ATOM 145 NE2 GLN A 19 12.369 0.423 -5.206 1.00 49.38 N ATOM 0 H GLN A 19 7.185 2.746 -5.998 1.00 49.53 H new ATOM 0 HA GLN A 19 9.519 1.362 -6.770 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.349 3.030 -4.927 1.00 49.82 H new ATOM 0 HB3 GLN A 19 8.354 1.914 -4.012 1.00 49.82 H new ATOM 0 HG2 GLN A 19 10.615 1.829 -3.166 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.238 0.300 -3.936 1.00 49.82 H new ATOM 0 HE21 GLN A 19 12.110 -0.452 -4.750 1.00 49.38 H new ATOM 0 HE22 GLN A 19 13.197 0.463 -5.801 1.00 49.38 H new ATOM 154 N ALA A 20 7.219 -0.410 -5.204 1.00 49.53 N ATOM 155 CA ALA A 20 6.777 -1.772 -4.930 1.00 50.07 C ATOM 156 C ALA A 20 6.554 -2.549 -6.222 1.00 50.51 C ATOM 157 O ALA A 20 6.854 -3.740 -6.301 1.00 49.49 O ATOM 158 CB ALA A 20 5.508 -1.758 -4.091 1.00 49.73 C ATOM 0 H ALA A 20 6.561 0.313 -4.914 1.00 49.53 H new ATOM 0 HA ALA A 20 7.563 -2.275 -4.368 1.00 50.07 H new ATOM 0 HB1 ALA A 20 5.190 -2.782 -3.895 1.00 49.73 H new ATOM 0 HB2 ALA A 20 5.702 -1.251 -3.146 1.00 49.73 H new ATOM 0 HB3 ALA A 20 4.721 -1.231 -4.630 1.00 49.73 H new ATOM 164 N PHE A 21 6.026 -1.866 -7.233 1.00 49.53 N ATOM 165 CA PHE A 21 5.849 -2.464 -8.551 1.00 50.07 C ATOM 166 C PHE A 21 7.184 -2.900 -9.142 1.00 50.51 C ATOM 167 O PHE A 21 7.326 -4.028 -9.614 1.00 49.49 O ATOM 168 CB PHE A 21 5.150 -1.483 -9.493 1.00 49.82 C ATOM 169 CG PHE A 21 4.902 -2.036 -10.868 1.00 50.00 C ATOM 170 CD1 PHE A 21 3.725 -2.711 -11.157 1.00 49.88 C ATOM 171 CD2 PHE A 21 5.844 -1.884 -11.874 1.00 49.88 C ATOM 172 CE1 PHE A 21 3.494 -3.219 -12.421 1.00 49.88 C ATOM 173 CE2 PHE A 21 5.616 -2.390 -13.139 1.00 49.88 C ATOM 174 CZ PHE A 21 4.440 -3.059 -13.412 1.00 49.88 C ATOM 0 H PHE A 21 5.713 -0.898 -7.164 1.00 49.53 H new ATOM 0 HA PHE A 21 5.224 -3.349 -8.435 1.00 50.07 H new ATOM 0 HB2 PHE A 21 4.198 -1.187 -9.053 1.00 49.82 H new ATOM 0 HB3 PHE A 21 5.756 -0.581 -9.578 1.00 49.82 H new ATOM 0 HD1 PHE A 21 2.981 -2.841 -10.385 1.00 49.88 H new ATOM 0 HD2 PHE A 21 6.767 -1.364 -11.666 1.00 49.88 H new ATOM 0 HE1 PHE A 21 2.573 -3.741 -12.633 1.00 49.88 H new ATOM 0 HE2 PHE A 21 6.357 -2.262 -13.914 1.00 49.88 H new ATOM 0 HZ PHE A 21 4.261 -3.457 -14.400 1.00 49.88 H new ATOM 184 N LYS A 22 8.160 -1.999 -9.114 1.00 49.53 N ATOM 185 CA LYS A 22 9.483 -2.286 -9.654 1.00 50.07 C ATOM 186 C LYS A 22 10.176 -3.387 -8.861 1.00 50.51 C ATOM 187 O LYS A 22 10.980 -4.145 -9.404 1.00 49.49 O ATOM 188 CB LYS A 22 10.344 -1.022 -9.662 1.00 49.82 C ATOM 189 CG LYS A 22 9.918 0.023 -10.685 1.00 49.82 C ATOM 190 CD LYS A 22 10.792 1.266 -10.602 1.00 49.82 C ATOM 191 CE LYS A 22 10.349 2.322 -11.603 1.00 50.21 C ATOM 192 NZ LYS A 22 11.187 3.549 -11.526 1.00 49.70 N ATOM 0 H LYS A 22 8.059 -1.063 -8.722 1.00 49.53 H new ATOM 0 HA LYS A 22 9.356 -2.634 -10.679 1.00 50.07 H new ATOM 0 HB2 LYS A 22 10.318 -0.573 -8.669 1.00 49.82 H new ATOM 0 HB3 LYS A 22 11.379 -1.303 -9.857 1.00 49.82 H new ATOM 0 HG2 LYS A 22 9.979 -0.401 -11.688 1.00 49.82 H new ATOM 0 HG3 LYS A 22 8.876 0.296 -10.517 1.00 49.82 H new ATOM 0 HD2 LYS A 22 10.748 1.677 -9.593 1.00 49.82 H new ATOM 0 HD3 LYS A 22 11.831 0.996 -10.791 1.00 49.82 H new ATOM 0 HE2 LYS A 22 10.401 1.910 -12.611 1.00 50.21 H new ATOM 0 HE3 LYS A 22 9.307 2.582 -11.418 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 10.852 4.243 -12.224 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 11.118 3.957 -10.572 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 12.178 3.306 -11.728 1.00 49.70 H new ATOM 206 N GLU A 23 9.859 -3.470 -7.574 1.00 49.53 N ATOM 207 CA GLU A 23 10.394 -4.524 -6.720 1.00 50.07 C ATOM 208 C GLU A 23 9.976 -5.901 -7.218 1.00 50.51 C ATOM 209 O GLU A 23 10.818 -6.772 -7.440 1.00 49.49 O ATOM 210 CB GLU A 23 9.935 -4.325 -5.273 1.00 49.82 C ATOM 211 CG GLU A 23 10.488 -5.351 -4.293 1.00 49.72 C ATOM 212 CD GLU A 23 9.986 -5.098 -2.899 1.00 50.62 C ATOM 213 OE1 GLU A 23 9.257 -4.153 -2.712 1.00 49.24 O ATOM 214 OE2 GLU A 23 10.236 -5.913 -2.042 1.00 49.24 O ATOM 0 H GLU A 23 9.234 -2.819 -7.099 1.00 49.53 H new ATOM 0 HA GLU A 23 11.482 -4.464 -6.757 1.00 50.07 H new ATOM 0 HB2 GLU A 23 10.231 -3.329 -4.944 1.00 49.82 H new ATOM 0 HB3 GLU A 23 8.846 -4.360 -5.242 1.00 49.82 H new ATOM 0 HG2 GLU A 23 10.199 -6.353 -4.610 1.00 49.72 H new ATOM 0 HG3 GLU A 23 11.577 -5.316 -4.302 1.00 49.72 H new ATOM 221 N ALA A 24 8.673 -6.093 -7.391 1.00 49.53 N ATOM 222 CA ALA A 24 8.147 -7.344 -7.922 1.00 50.07 C ATOM 223 C ALA A 24 8.595 -7.562 -9.361 1.00 50.51 C ATOM 224 O ALA A 24 8.840 -8.693 -9.780 1.00 49.49 O ATOM 225 CB ALA A 24 6.628 -7.361 -7.829 1.00 49.73 C ATOM 0 H ALA A 24 7.961 -5.397 -7.171 1.00 49.53 H new ATOM 0 HA ALA A 24 8.545 -8.161 -7.320 1.00 50.07 H new ATOM 0 HB1 ALA A 24 6.249 -8.301 -8.229 1.00 49.73 H new ATOM 0 HB2 ALA A 24 6.326 -7.263 -6.786 1.00 49.73 H new ATOM 0 HB3 ALA A 24 6.219 -6.531 -8.405 1.00 49.73 H new ATOM 231 N LEU A 25 8.701 -6.473 -10.115 1.00 49.53 N ATOM 232 CA LEU A 25 9.196 -6.534 -11.485 1.00 50.07 C ATOM 233 C LEU A 25 10.541 -7.247 -11.554 1.00 50.51 C ATOM 234 O LEU A 25 10.721 -8.180 -12.336 1.00 49.49 O ATOM 235 CB LEU A 25 9.311 -5.121 -12.071 1.00 49.82 C ATOM 236 CG LEU A 25 9.656 -5.059 -13.564 1.00 49.91 C ATOM 237 CD1 LEU A 25 9.170 -3.745 -14.158 1.00 49.73 C ATOM 238 CD2 LEU A 25 11.159 -5.210 -13.745 1.00 49.73 C ATOM 0 H LEU A 25 8.450 -5.536 -9.800 1.00 49.53 H new ATOM 0 HA LEU A 25 8.482 -7.106 -12.077 1.00 50.07 H new ATOM 0 HB2 LEU A 25 8.367 -4.601 -11.911 1.00 49.82 H new ATOM 0 HB3 LEU A 25 10.074 -4.576 -11.515 1.00 49.82 H new ATOM 0 HG LEU A 25 9.156 -5.874 -14.087 1.00 49.91 H new ATOM 0 HD11 LEU A 25 9.420 -3.711 -15.218 1.00 49.73 H new ATOM 0 HD12 LEU A 25 8.089 -3.669 -14.037 1.00 49.73 H new ATOM 0 HD13 LEU A 25 9.652 -2.913 -13.645 1.00 49.73 H new ATOM 0 HD21 LEU A 25 11.404 -5.166 -14.806 1.00 49.73 H new ATOM 0 HD22 LEU A 25 11.671 -4.404 -13.221 1.00 49.73 H new ATOM 0 HD23 LEU A 25 11.480 -6.169 -13.338 1.00 49.73 H new ATOM 250 N LYS A 26 11.484 -6.801 -10.731 1.00 49.53 N ATOM 251 CA LYS A 26 12.809 -7.407 -10.684 1.00 50.07 C ATOM 252 C LYS A 26 12.748 -8.821 -10.121 1.00 50.51 C ATOM 253 O LYS A 26 13.425 -9.725 -10.613 1.00 49.49 O ATOM 254 CB LYS A 26 13.762 -6.550 -9.850 1.00 49.82 C ATOM 255 CG LYS A 26 14.114 -5.208 -10.477 1.00 49.82 C ATOM 256 CD LYS A 26 15.033 -4.399 -9.575 1.00 49.82 C ATOM 257 CE LYS A 26 15.328 -3.029 -10.170 1.00 50.21 C ATOM 258 NZ LYS A 26 16.206 -2.215 -9.285 1.00 49.70 N ATOM 0 H LYS A 26 11.355 -6.021 -10.087 1.00 49.53 H new ATOM 0 HA LYS A 26 13.186 -7.462 -11.705 1.00 50.07 H new ATOM 0 HB2 LYS A 26 13.312 -6.374 -8.873 1.00 49.82 H new ATOM 0 HB3 LYS A 26 14.681 -7.110 -9.681 1.00 49.82 H new ATOM 0 HG2 LYS A 26 14.598 -5.370 -11.440 1.00 49.82 H new ATOM 0 HG3 LYS A 26 13.201 -4.644 -10.669 1.00 49.82 H new ATOM 0 HD2 LYS A 26 14.571 -4.280 -8.595 1.00 49.82 H new ATOM 0 HD3 LYS A 26 15.967 -4.941 -9.424 1.00 49.82 H new ATOM 0 HE2 LYS A 26 15.806 -3.151 -11.142 1.00 50.21 H new ATOM 0 HE3 LYS A 26 14.391 -2.498 -10.340 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 16.382 -1.290 -9.727 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 15.740 -2.076 -8.366 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 17.110 -2.709 -9.143 1.00 49.70 H new ATOM 272 N GLU A 27 11.934 -9.007 -9.088 1.00 49.53 N ATOM 273 CA GLU A 27 11.780 -10.313 -8.459 1.00 50.07 C ATOM 274 C GLU A 27 11.069 -11.290 -9.386 1.00 50.51 C ATOM 275 O GLU A 27 11.153 -12.505 -9.207 1.00 49.49 O ATOM 276 CB GLU A 27 11.012 -10.186 -7.141 1.00 49.82 C ATOM 277 CG GLU A 27 11.796 -9.521 -6.018 1.00 49.72 C ATOM 278 CD GLU A 27 10.943 -9.329 -4.796 1.00 50.62 C ATOM 279 OE1 GLU A 27 9.782 -9.659 -4.846 1.00 49.24 O ATOM 280 OE2 GLU A 27 11.475 -8.960 -3.776 1.00 49.24 O ATOM 0 H GLU A 27 11.370 -8.268 -8.668 1.00 49.53 H new ATOM 0 HA GLU A 27 12.777 -10.703 -8.252 1.00 50.07 H new ATOM 0 HB2 GLU A 27 10.101 -9.615 -7.319 1.00 49.82 H new ATOM 0 HB3 GLU A 27 10.707 -11.180 -6.815 1.00 49.82 H new ATOM 0 HG2 GLU A 27 12.663 -10.131 -5.766 1.00 49.72 H new ATOM 0 HG3 GLU A 27 12.173 -8.556 -6.357 1.00 49.72 H new ATOM 287 N LYS A 28 10.368 -10.753 -10.380 1.00 49.53 N ATOM 288 CA LYS A 28 9.675 -11.576 -11.362 1.00 50.07 C ATOM 289 C LYS A 28 10.549 -11.834 -12.582 1.00 50.51 C ATOM 290 O LYS A 28 10.136 -12.512 -13.522 1.00 49.49 O ATOM 291 CB LYS A 28 8.363 -10.914 -11.786 1.00 49.82 C ATOM 292 CG LYS A 28 7.554 -11.712 -12.799 1.00 49.82 C ATOM 293 CD LYS A 28 6.882 -12.913 -12.149 1.00 49.82 C ATOM 294 CE LYS A 28 7.795 -14.129 -12.157 1.00 50.21 C ATOM 295 NZ LYS A 28 7.122 -15.334 -11.600 1.00 49.70 N ATOM 0 H LYS A 28 10.266 -9.749 -10.526 1.00 49.53 H new ATOM 0 HA LYS A 28 9.453 -12.535 -10.894 1.00 50.07 H new ATOM 0 HB2 LYS A 28 7.751 -10.749 -10.900 1.00 49.82 H new ATOM 0 HB3 LYS A 28 8.585 -9.934 -12.208 1.00 49.82 H new ATOM 0 HG2 LYS A 28 6.798 -11.070 -13.250 1.00 49.82 H new ATOM 0 HG3 LYS A 28 8.207 -12.050 -13.604 1.00 49.82 H new ATOM 0 HD2 LYS A 28 6.608 -12.668 -11.123 1.00 49.82 H new ATOM 0 HD3 LYS A 28 5.958 -13.146 -12.678 1.00 49.82 H new ATOM 0 HE2 LYS A 28 8.118 -14.333 -13.178 1.00 50.21 H new ATOM 0 HE3 LYS A 28 8.692 -13.913 -11.576 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 7.808 -16.113 -11.529 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 6.746 -15.116 -10.655 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 6.341 -15.616 -12.226 1.00 49.70 H new ATOM 309 N ARG A 29 11.760 -11.289 -12.561 1.00 49.53 N ATOM 310 CA ARG A 29 12.692 -11.449 -13.671 1.00 50.07 C ATOM 311 C ARG A 29 12.097 -10.918 -14.969 1.00 50.51 C ATOM 312 O ARG A 29 12.235 -11.537 -16.024 1.00 49.49 O ATOM 313 CB ARG A 29 13.166 -12.886 -13.821 1.00 49.82 C ATOM 314 CG ARG A 29 13.956 -13.426 -12.639 1.00 49.82 C ATOM 315 CD ARG A 29 14.472 -14.807 -12.827 1.00 50.20 C ATOM 316 NE ARG A 29 15.071 -15.393 -11.638 1.00 49.30 N ATOM 317 CZ ARG A 29 15.586 -16.636 -11.574 1.00 50.64 C ATOM 318 NH1 ARG A 29 15.543 -17.440 -12.613 1.00 49.20 N ATOM 319 NH2 ARG A 29 16.113 -17.035 -10.430 1.00 49.20 N ATOM 0 H ARG A 29 12.120 -10.732 -11.786 1.00 49.53 H new ATOM 0 HA ARG A 29 13.573 -10.851 -13.438 1.00 50.07 H new ATOM 0 HB2 ARG A 29 12.298 -13.525 -13.981 1.00 49.82 H new ATOM 0 HB3 ARG A 29 13.784 -12.958 -14.716 1.00 49.82 H new ATOM 0 HG2 ARG A 29 14.797 -12.760 -12.444 1.00 49.82 H new ATOM 0 HG3 ARG A 29 13.321 -13.405 -11.753 1.00 49.82 H new ATOM 0 HD2 ARG A 29 13.653 -15.446 -13.159 1.00 50.20 H new ATOM 0 HD3 ARG A 29 15.213 -14.799 -13.626 1.00 50.20 H new ATOM 0 HE ARG A 29 15.103 -14.822 -10.793 1.00 49.30 H new ATOM 0 HH11 ARG A 29 15.115 -17.125 -13.484 1.00 49.20 H new ATOM 0 HH12 ARG A 29 15.938 -18.378 -12.548 1.00 49.20 H new ATOM 0 HH21 ARG A 29 16.122 -16.407 -9.626 1.00 49.20 H new ATOM 0 HH22 ARG A 29 16.511 -17.971 -10.351 1.00 49.20 H new ATOM 333 N VAL A 30 11.435 -9.771 -14.885 1.00 49.53 N ATOM 334 CA VAL A 30 10.840 -9.141 -16.059 1.00 50.07 C ATOM 335 C VAL A 30 11.908 -8.515 -16.948 1.00 50.51 C ATOM 336 O VAL A 30 12.706 -7.695 -16.493 1.00 49.49 O ATOM 337 CB VAL A 30 9.817 -8.060 -15.663 1.00 49.91 C ATOM 338 CG1 VAL A 30 9.267 -7.369 -16.902 1.00 49.73 C ATOM 339 CG2 VAL A 30 8.686 -8.669 -14.850 1.00 49.73 C ATOM 0 H VAL A 30 11.296 -9.257 -14.015 1.00 49.53 H new ATOM 0 HA VAL A 30 10.327 -9.928 -16.612 1.00 50.07 H new ATOM 0 HB VAL A 30 10.323 -7.316 -15.047 1.00 49.91 H new ATOM 0 HG11 VAL A 30 8.546 -6.608 -16.604 1.00 49.73 H new ATOM 0 HG12 VAL A 30 10.084 -6.900 -17.450 1.00 49.73 H new ATOM 0 HG13 VAL A 30 8.777 -8.104 -17.541 1.00 49.73 H new ATOM 0 HG21 VAL A 30 7.973 -7.891 -14.579 1.00 49.73 H new ATOM 0 HG22 VAL A 30 8.182 -9.433 -15.443 1.00 49.73 H new ATOM 0 HG23 VAL A 30 9.091 -9.121 -13.945 1.00 49.73 H new ATOM 349 N PRO A 31 11.916 -8.906 -18.218 1.00 49.71 N ATOM 350 CA PRO A 31 12.909 -8.412 -19.165 1.00 50.02 C ATOM 351 C PRO A 31 12.916 -6.890 -19.212 1.00 50.51 C ATOM 352 O PRO A 31 11.870 -6.252 -19.097 1.00 49.49 O ATOM 353 CB PRO A 31 12.488 -9.031 -20.508 1.00 49.82 C ATOM 354 CG PRO A 31 11.717 -10.270 -20.140 1.00 49.82 C ATOM 355 CD PRO A 31 10.875 -9.708 -18.873 1.00 50.00 C ATOM 0 HA PRO A 31 13.927 -8.689 -18.892 1.00 50.02 H new ATOM 0 HB2 PRO A 31 11.873 -8.341 -21.086 1.00 49.82 H new ATOM 0 HB3 PRO A 31 13.356 -9.274 -21.120 1.00 49.82 H new ATOM 0 HG2 PRO A 31 11.073 -10.616 -20.948 1.00 49.82 H new ATOM 0 HG3 PRO A 31 12.368 -11.102 -19.872 1.00 49.82 H new ATOM 0 HD2 PRO A 31 10.015 -9.110 -19.175 1.00 50.00 H new ATOM 0 HD3 PRO A 31 10.499 -10.507 -18.234 1.00 50.00 H new ATOM 363 N SER A 32 14.101 -6.314 -19.380 1.00 49.53 N ATOM 364 CA SER A 32 14.249 -4.864 -19.421 1.00 50.07 C ATOM 365 C SER A 32 13.609 -4.280 -20.675 1.00 50.51 C ATOM 366 O SER A 32 13.384 -3.073 -20.765 1.00 49.49 O ATOM 367 CB SER A 32 15.716 -4.486 -19.354 1.00 50.05 C ATOM 368 OG SER A 32 16.420 -4.902 -20.492 1.00 49.34 O ATOM 0 H SER A 32 14.974 -6.830 -19.490 1.00 49.53 H new ATOM 0 HA SER A 32 13.735 -4.446 -18.555 1.00 50.07 H new ATOM 0 HB2 SER A 32 15.807 -3.405 -19.247 1.00 50.05 H new ATOM 0 HB3 SER A 32 16.165 -4.933 -18.467 1.00 50.05 H new ATOM 0 HG SER A 32 17.360 -4.638 -20.410 1.00 49.34 H new ATOM 374 N ASN A 33 13.316 -5.145 -21.641 1.00 49.53 N ATOM 375 CA ASN A 33 12.700 -4.716 -22.891 1.00 50.07 C ATOM 376 C ASN A 33 11.181 -4.805 -22.815 1.00 50.51 C ATOM 377 O ASN A 33 10.481 -4.466 -23.768 1.00 49.49 O ATOM 378 CB ASN A 33 13.215 -5.523 -24.069 1.00 49.82 C ATOM 379 CG ASN A 33 14.648 -5.237 -24.418 1.00 50.55 C ATOM 380 OD1 ASN A 33 15.157 -4.134 -24.187 1.00 49.45 O ATOM 381 ND2 ASN A 33 15.280 -6.197 -25.045 1.00 49.38 N ATOM 0 H ASN A 33 13.495 -6.147 -21.582 1.00 49.53 H new ATOM 0 HA ASN A 33 12.977 -3.673 -23.046 1.00 50.07 H new ATOM 0 HB2 ASN A 33 13.110 -6.584 -23.844 1.00 49.82 H new ATOM 0 HB3 ASN A 33 12.591 -5.318 -24.939 1.00 49.82 H new ATOM 0 HD21 ASN A 33 16.237 -6.052 -25.367 1.00 49.38 H new ATOM 0 HD22 ASN A 33 14.816 -7.090 -25.211 1.00 49.38 H new ATOM 388 N ALA A 34 10.677 -5.265 -21.675 1.00 49.53 N ATOM 389 CA ALA A 34 9.239 -5.381 -21.464 1.00 50.07 C ATOM 390 C ALA A 34 8.638 -4.052 -21.024 1.00 50.51 C ATOM 391 O ALA A 34 9.270 -3.283 -20.299 1.00 49.49 O ATOM 392 CB ALA A 34 8.938 -6.466 -20.441 1.00 49.73 C ATOM 0 H ALA A 34 11.244 -5.564 -20.882 1.00 49.53 H new ATOM 0 HA ALA A 34 8.781 -5.659 -22.413 1.00 50.07 H new ATOM 0 HB1 ALA A 34 7.860 -6.540 -20.295 1.00 49.73 H new ATOM 0 HB2 ALA A 34 9.322 -7.421 -20.800 1.00 49.73 H new ATOM 0 HB3 ALA A 34 9.416 -6.216 -19.494 1.00 49.73 H new ATOM 398 N SER A 35 7.415 -3.786 -21.467 1.00 49.53 N ATOM 399 CA SER A 35 6.719 -2.556 -21.107 1.00 50.07 C ATOM 400 C SER A 35 6.178 -2.624 -19.685 1.00 50.51 C ATOM 401 O SER A 35 6.208 -3.678 -19.050 1.00 49.49 O ATOM 402 CB SER A 35 5.595 -2.285 -22.088 1.00 50.05 C ATOM 403 OG SER A 35 4.530 -3.180 -21.928 1.00 49.34 O ATOM 0 H SER A 35 6.884 -4.407 -22.077 1.00 49.53 H new ATOM 0 HA SER A 35 7.435 -1.736 -21.153 1.00 50.07 H new ATOM 0 HB2 SER A 35 5.235 -1.265 -21.953 1.00 50.05 H new ATOM 0 HB3 SER A 35 5.978 -2.356 -23.106 1.00 50.05 H new ATOM 0 HG SER A 35 3.826 -2.971 -22.577 1.00 49.34 H new ATOM 409 N TRP A 36 5.683 -1.495 -19.191 1.00 49.53 N ATOM 410 CA TRP A 36 5.075 -1.439 -17.866 1.00 50.07 C ATOM 411 C TRP A 36 3.896 -2.400 -17.760 1.00 50.51 C ATOM 412 O TRP A 36 3.748 -3.106 -16.763 1.00 49.49 O ATOM 413 CB TRP A 36 4.621 -0.015 -17.547 1.00 49.82 C ATOM 414 CG TRP A 36 4.104 0.150 -16.151 1.00 49.97 C ATOM 415 CD1 TRP A 36 4.816 0.553 -15.060 1.00 50.03 C ATOM 416 CD2 TRP A 36 2.766 -0.083 -15.693 1.00 49.98 C ATOM 417 NE1 TRP A 36 4.006 0.584 -13.951 1.00 49.39 N ATOM 418 CE2 TRP A 36 2.741 0.200 -14.316 1.00 50.13 C ATOM 419 CE3 TRP A 36 1.585 -0.502 -16.318 1.00 49.88 C ATOM 420 CZ2 TRP A 36 1.591 0.075 -13.552 1.00 49.88 C ATOM 421 CZ3 TRP A 36 0.432 -0.625 -15.553 1.00 49.88 C ATOM 422 CH2 TRP A 36 0.434 -0.344 -14.211 1.00 49.88 C ATOM 0 H TRP A 36 5.691 -0.605 -19.689 1.00 49.53 H new ATOM 0 HA TRP A 36 5.829 -1.742 -17.139 1.00 50.07 H new ATOM 0 HB2 TRP A 36 5.458 0.667 -17.699 1.00 49.82 H new ATOM 0 HB3 TRP A 36 3.841 0.275 -18.251 1.00 49.82 H new ATOM 0 HD1 TRP A 36 5.865 0.811 -15.067 1.00 50.03 H new ATOM 0 HE1 TRP A 36 4.298 0.849 -13.010 1.00 49.39 H new ATOM 0 HE3 TRP A 36 1.571 -0.725 -17.375 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 1.590 0.292 -12.494 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 -0.484 -0.948 -16.025 1.00 49.88 H new ATOM 0 HH2 TRP A 36 -0.483 -0.449 -13.650 1.00 49.88 H new ATOM 433 N GLU A 37 3.062 -2.420 -18.794 1.00 49.53 N ATOM 434 CA GLU A 37 1.885 -3.281 -18.810 1.00 50.07 C ATOM 435 C GLU A 37 2.278 -4.751 -18.852 1.00 50.51 C ATOM 436 O GLU A 37 1.678 -5.583 -18.172 1.00 49.49 O ATOM 437 CB GLU A 37 0.990 -2.941 -20.004 1.00 49.82 C ATOM 438 CG GLU A 37 0.281 -1.598 -19.898 1.00 49.72 C ATOM 439 CD GLU A 37 -0.485 -1.283 -21.152 1.00 50.62 C ATOM 440 OE1 GLU A 37 -0.406 -2.050 -22.082 1.00 49.24 O ATOM 441 OE2 GLU A 37 -1.237 -0.338 -21.144 1.00 49.24 O ATOM 0 H GLU A 37 3.179 -1.850 -19.632 1.00 49.53 H new ATOM 0 HA GLU A 37 1.330 -3.104 -17.889 1.00 50.07 H new ATOM 0 HB2 GLU A 37 1.596 -2.947 -20.910 1.00 49.82 H new ATOM 0 HB3 GLU A 37 0.241 -3.725 -20.116 1.00 49.82 H new ATOM 0 HG2 GLU A 37 -0.400 -1.610 -19.047 1.00 49.72 H new ATOM 0 HG3 GLU A 37 1.013 -0.812 -19.709 1.00 49.72 H new ATOM 448 N GLN A 38 3.289 -5.066 -19.655 1.00 49.53 N ATOM 449 CA GLN A 38 3.789 -6.432 -19.757 1.00 50.07 C ATOM 450 C GLN A 38 4.397 -6.897 -18.440 1.00 50.51 C ATOM 451 O GLN A 38 4.234 -8.050 -18.042 1.00 49.49 O ATOM 452 CB GLN A 38 4.831 -6.538 -20.874 1.00 49.82 C ATOM 453 CG GLN A 38 4.251 -6.472 -22.276 1.00 49.82 C ATOM 454 CD GLN A 38 5.324 -6.354 -23.341 1.00 50.55 C ATOM 455 OE1 GLN A 38 6.478 -6.033 -23.046 1.00 49.45 O ATOM 456 NE2 GLN A 38 4.948 -6.610 -24.589 1.00 49.38 N ATOM 0 H GLN A 38 3.778 -4.393 -20.245 1.00 49.53 H new ATOM 0 HA GLN A 38 2.943 -7.078 -19.992 1.00 50.07 H new ATOM 0 HB2 GLN A 38 5.557 -5.734 -20.755 1.00 49.82 H new ATOM 0 HB3 GLN A 38 5.374 -7.477 -20.761 1.00 49.82 H new ATOM 0 HG2 GLN A 38 3.655 -7.366 -22.462 1.00 49.82 H new ATOM 0 HG3 GLN A 38 3.577 -5.619 -22.347 1.00 49.82 H new ATOM 0 HE21 GLN A 38 3.982 -6.872 -24.787 1.00 49.38 H new ATOM 0 HE22 GLN A 38 5.625 -6.544 -25.349 1.00 49.38 H new ATOM 465 N ALA A 39 5.099 -5.991 -17.767 1.00 49.53 N ATOM 466 CA ALA A 39 5.627 -6.267 -16.435 1.00 50.07 C ATOM 467 C ALA A 39 4.504 -6.551 -15.445 1.00 50.51 C ATOM 468 O ALA A 39 4.582 -7.494 -14.658 1.00 49.49 O ATOM 469 CB ALA A 39 6.482 -5.104 -15.954 1.00 49.73 C ATOM 0 H ALA A 39 5.316 -5.060 -18.122 1.00 49.53 H new ATOM 0 HA ALA A 39 6.251 -7.159 -16.497 1.00 50.07 H new ATOM 0 HB1 ALA A 39 6.869 -5.324 -14.959 1.00 49.73 H new ATOM 0 HB2 ALA A 39 7.314 -4.955 -16.642 1.00 49.73 H new ATOM 0 HB3 ALA A 39 5.876 -4.199 -15.916 1.00 49.73 H new ATOM 475 N MET A 40 3.462 -5.728 -15.489 1.00 49.53 N ATOM 476 CA MET A 40 2.294 -5.926 -14.639 1.00 50.07 C ATOM 477 C MET A 40 1.675 -7.300 -14.867 1.00 50.51 C ATOM 478 O MET A 40 1.332 -8.002 -13.916 1.00 49.49 O ATOM 479 CB MET A 40 1.260 -4.832 -14.899 1.00 49.82 C ATOM 480 CG MET A 40 -0.019 -4.967 -14.085 1.00 49.86 C ATOM 481 SD MET A 40 -1.248 -3.717 -14.509 1.00 49.91 S ATOM 482 CE MET A 40 -1.723 -4.253 -16.150 1.00 49.78 C ATOM 0 H MET A 40 3.402 -4.917 -16.105 1.00 49.53 H new ATOM 0 HA MET A 40 2.618 -5.869 -13.600 1.00 50.07 H new ATOM 0 HB2 MET A 40 1.712 -3.864 -14.684 1.00 49.82 H new ATOM 0 HB3 MET A 40 1.004 -4.836 -15.958 1.00 49.82 H new ATOM 0 HG2 MET A 40 -0.444 -5.958 -14.245 1.00 49.86 H new ATOM 0 HG3 MET A 40 0.220 -4.891 -13.024 1.00 49.86 H new ATOM 0 HE1 MET A 40 -2.676 -3.798 -16.420 1.00 49.78 H new ATOM 0 HE2 MET A 40 -0.960 -3.950 -16.867 1.00 49.78 H new ATOM 0 HE3 MET A 40 -1.823 -5.338 -16.164 1.00 49.78 H new ATOM 492 N LYS A 41 1.534 -7.678 -16.132 1.00 49.53 N ATOM 493 CA LYS A 41 0.943 -8.962 -16.487 1.00 50.07 C ATOM 494 C LYS A 41 1.735 -10.118 -15.889 1.00 50.51 C ATOM 495 O LYS A 41 1.162 -11.063 -15.348 1.00 49.49 O ATOM 496 CB LYS A 41 0.860 -9.113 -18.007 1.00 49.82 C ATOM 497 CG LYS A 41 -0.191 -8.232 -18.671 1.00 49.82 C ATOM 498 CD LYS A 41 -0.163 -8.381 -20.184 1.00 49.82 C ATOM 499 CE LYS A 41 -1.178 -7.464 -20.851 1.00 50.21 C ATOM 500 NZ LYS A 41 -1.150 -7.586 -22.333 1.00 49.70 N ATOM 0 H LYS A 41 1.822 -7.112 -16.930 1.00 49.53 H new ATOM 0 HA LYS A 41 -0.065 -8.989 -16.073 1.00 50.07 H new ATOM 0 HB2 LYS A 41 1.835 -8.881 -18.437 1.00 49.82 H new ATOM 0 HB3 LYS A 41 0.646 -10.155 -18.245 1.00 49.82 H new ATOM 0 HG2 LYS A 41 -1.180 -8.497 -18.296 1.00 49.82 H new ATOM 0 HG3 LYS A 41 -0.017 -7.190 -18.403 1.00 49.82 H new ATOM 0 HD2 LYS A 41 0.836 -8.152 -20.555 1.00 49.82 H new ATOM 0 HD3 LYS A 41 -0.373 -9.416 -20.453 1.00 49.82 H new ATOM 0 HE2 LYS A 41 -2.177 -7.703 -20.486 1.00 50.21 H new ATOM 0 HE3 LYS A 41 -0.974 -6.431 -20.568 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 -1.856 -6.945 -22.748 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 -0.204 -7.333 -22.684 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 -1.370 -8.565 -22.605 1.00 49.70 H new ATOM 514 N MET A 42 3.058 -10.036 -15.991 1.00 49.53 N ATOM 515 CA MET A 42 3.933 -11.058 -15.429 1.00 50.07 C ATOM 516 C MET A 42 3.788 -11.136 -13.914 1.00 50.51 C ATOM 517 O MET A 42 3.784 -12.223 -13.337 1.00 49.49 O ATOM 518 CB MET A 42 5.386 -10.773 -15.806 1.00 49.82 C ATOM 519 CG MET A 42 5.710 -10.997 -17.278 1.00 49.86 C ATOM 520 SD MET A 42 7.424 -10.603 -17.679 1.00 49.91 S ATOM 521 CE MET A 42 8.283 -11.916 -16.817 1.00 49.78 C ATOM 0 H MET A 42 3.547 -9.272 -16.458 1.00 49.53 H new ATOM 0 HA MET A 42 3.639 -12.021 -15.846 1.00 50.07 H new ATOM 0 HB2 MET A 42 5.620 -9.740 -15.548 1.00 49.82 H new ATOM 0 HB3 MET A 42 6.036 -11.407 -15.203 1.00 49.82 H new ATOM 0 HG2 MET A 42 5.510 -12.037 -17.536 1.00 49.86 H new ATOM 0 HG3 MET A 42 5.048 -10.384 -17.889 1.00 49.86 H new ATOM 0 HE1 MET A 42 9.027 -12.360 -17.479 1.00 49.78 H new ATOM 0 HE2 MET A 42 8.778 -11.509 -15.935 1.00 49.78 H new ATOM 0 HE3 MET A 42 7.568 -12.679 -16.511 1.00 49.78 H new ATOM 531 N ILE A 43 3.669 -9.977 -13.277 1.00 49.53 N ATOM 532 CA ILE A 43 3.453 -9.914 -11.836 1.00 50.07 C ATOM 533 C ILE A 43 2.121 -10.543 -11.451 1.00 50.51 C ATOM 534 O ILE A 43 2.023 -11.247 -10.445 1.00 49.49 O ATOM 535 CB ILE A 43 3.494 -8.464 -11.321 1.00 49.91 C ATOM 536 CG1 ILE A 43 4.913 -7.898 -11.430 1.00 49.82 C ATOM 537 CG2 ILE A 43 3.000 -8.395 -9.884 1.00 49.73 C ATOM 538 CD1 ILE A 43 4.990 -6.402 -11.227 1.00 49.73 C ATOM 0 H ILE A 43 3.718 -9.067 -13.736 1.00 49.53 H new ATOM 0 HA ILE A 43 4.264 -10.476 -11.372 1.00 50.07 H new ATOM 0 HB ILE A 43 2.833 -7.858 -11.941 1.00 49.91 H new ATOM 0 HG12 ILE A 43 5.548 -8.389 -10.692 1.00 49.82 H new ATOM 0 HG13 ILE A 43 5.318 -8.143 -12.412 1.00 49.82 H new ATOM 0 HG21 ILE A 43 3.036 -7.363 -9.536 1.00 49.73 H new ATOM 0 HG22 ILE A 43 1.974 -8.759 -9.834 1.00 49.73 H new ATOM 0 HG23 ILE A 43 3.636 -9.014 -9.251 1.00 49.73 H new ATOM 0 HD11 ILE A 43 6.026 -6.075 -11.319 1.00 49.73 H new ATOM 0 HD12 ILE A 43 4.383 -5.901 -11.981 1.00 49.73 H new ATOM 0 HD13 ILE A 43 4.617 -6.150 -10.234 1.00 49.73 H new ATOM 550 N ILE A 44 1.096 -10.285 -12.256 1.00 49.53 N ATOM 551 CA ILE A 44 -0.228 -10.846 -12.015 1.00 50.07 C ATOM 552 C ILE A 44 -0.213 -12.365 -12.133 1.00 50.51 C ATOM 553 O ILE A 44 -0.845 -13.065 -11.342 1.00 49.49 O ATOM 554 CB ILE A 44 -1.271 -10.274 -12.992 1.00 49.91 C ATOM 555 CG1 ILE A 44 -1.510 -8.789 -12.708 1.00 49.82 C ATOM 556 CG2 ILE A 44 -2.573 -11.054 -12.897 1.00 49.73 C ATOM 557 CD1 ILE A 44 -2.264 -8.071 -13.805 1.00 49.73 C ATOM 0 H ILE A 44 1.157 -9.690 -13.082 1.00 49.53 H new ATOM 0 HA ILE A 44 -0.506 -10.567 -10.999 1.00 50.07 H new ATOM 0 HB ILE A 44 -0.886 -10.372 -14.007 1.00 49.91 H new ATOM 0 HG12 ILE A 44 -2.065 -8.692 -11.775 1.00 49.82 H new ATOM 0 HG13 ILE A 44 -0.548 -8.298 -12.559 1.00 49.82 H new ATOM 0 HG21 ILE A 44 -3.299 -10.636 -13.594 1.00 49.73 H new ATOM 0 HG22 ILE A 44 -2.390 -12.099 -13.146 1.00 49.73 H new ATOM 0 HG23 ILE A 44 -2.964 -10.986 -11.882 1.00 49.73 H new ATOM 0 HD11 ILE A 44 -2.395 -7.024 -13.532 1.00 49.73 H new ATOM 0 HD12 ILE A 44 -1.701 -8.135 -14.736 1.00 49.73 H new ATOM 0 HD13 ILE A 44 -3.241 -8.536 -13.939 1.00 49.73 H new ATOM 569 N ASN A 45 0.512 -12.869 -13.126 1.00 49.53 N ATOM 570 CA ASN A 45 0.563 -14.302 -13.385 1.00 50.07 C ATOM 571 C ASN A 45 1.159 -15.056 -12.203 1.00 50.51 C ATOM 572 O ASN A 45 0.872 -16.236 -11.999 1.00 49.49 O ATOM 573 CB ASN A 45 1.345 -14.609 -14.650 1.00 49.82 C ATOM 574 CG ASN A 45 0.604 -14.278 -15.916 1.00 50.55 C ATOM 575 OD1 ASN A 45 -0.628 -14.167 -15.926 1.00 49.45 O ATOM 576 ND2 ASN A 45 1.338 -14.200 -16.996 1.00 49.38 N ATOM 0 H ASN A 45 1.073 -12.305 -13.765 1.00 49.53 H new ATOM 0 HA ASN A 45 -0.464 -14.639 -13.527 1.00 50.07 H new ATOM 0 HB2 ASN A 45 2.281 -14.051 -14.632 1.00 49.82 H new ATOM 0 HB3 ASN A 45 1.604 -15.668 -14.658 1.00 49.82 H new ATOM 0 HD21 ASN A 45 0.897 -14.041 -17.902 1.00 49.38 H new ATOM 0 HD22 ASN A 45 2.351 -14.299 -16.932 1.00 49.38 H new ATOM 583 N ASP A 46 1.987 -14.367 -11.426 1.00 49.53 N ATOM 584 CA ASP A 46 2.619 -14.968 -10.258 1.00 50.07 C ATOM 585 C ASP A 46 1.781 -14.749 -9.004 1.00 50.51 C ATOM 586 O ASP A 46 1.742 -13.647 -8.457 1.00 49.49 O ATOM 587 CB ASP A 46 4.026 -14.398 -10.055 1.00 49.72 C ATOM 588 CG ASP A 46 4.817 -15.060 -8.935 1.00 50.62 C ATOM 589 OD1 ASP A 46 4.236 -15.807 -8.185 1.00 49.24 O ATOM 590 OD2 ASP A 46 6.018 -14.938 -8.932 1.00 49.24 O ATOM 0 H ASP A 46 2.236 -13.391 -11.584 1.00 49.53 H new ATOM 0 HA ASP A 46 2.694 -16.041 -10.436 1.00 50.07 H new ATOM 0 HB2 ASP A 46 4.584 -14.499 -10.986 1.00 49.72 H new ATOM 0 HB3 ASP A 46 3.946 -13.331 -9.846 1.00 49.72 H new ATOM 595 N PRO A 47 1.113 -15.805 -8.554 1.00 49.71 N ATOM 596 CA PRO A 47 0.212 -15.712 -7.411 1.00 50.02 C ATOM 597 C PRO A 47 0.926 -15.137 -6.193 1.00 50.51 C ATOM 598 O PRO A 47 0.311 -14.479 -5.355 1.00 49.49 O ATOM 599 CB PRO A 47 -0.252 -17.160 -7.179 1.00 49.82 C ATOM 600 CG PRO A 47 -0.162 -17.817 -8.529 1.00 49.82 C ATOM 601 CD PRO A 47 1.308 -17.193 -8.995 1.00 50.00 C ATOM 0 HA PRO A 47 -0.628 -15.040 -7.589 1.00 50.02 H new ATOM 0 HB2 PRO A 47 0.382 -17.666 -6.451 1.00 49.82 H new ATOM 0 HB3 PRO A 47 -1.270 -17.191 -6.792 1.00 49.82 H new ATOM 0 HG2 PRO A 47 -0.163 -18.906 -8.473 1.00 49.82 H new ATOM 0 HG3 PRO A 47 -0.976 -17.531 -9.196 1.00 49.82 H new ATOM 0 HD2 PRO A 47 2.149 -17.679 -8.500 1.00 50.00 H new ATOM 0 HD3 PRO A 47 1.480 -17.275 -10.068 1.00 50.00 H new ATOM 609 N ARG A 48 2.227 -15.389 -6.103 1.00 49.53 N ATOM 610 CA ARG A 48 3.019 -14.934 -4.966 1.00 50.07 C ATOM 611 C ARG A 48 3.083 -13.413 -4.915 1.00 50.51 C ATOM 612 O ARG A 48 3.195 -12.823 -3.840 1.00 49.49 O ATOM 613 CB ARG A 48 4.409 -15.551 -4.950 1.00 49.82 C ATOM 614 CG ARG A 48 4.444 -17.040 -4.645 1.00 49.82 C ATOM 615 CD ARG A 48 5.799 -17.646 -4.705 1.00 50.20 C ATOM 616 NE ARG A 48 5.835 -19.071 -4.420 1.00 49.30 N ATOM 617 CZ ARG A 48 6.930 -19.848 -4.542 1.00 50.64 C ATOM 618 NH1 ARG A 48 8.066 -19.353 -4.978 1.00 49.20 N ATOM 619 NH2 ARG A 48 6.822 -21.129 -4.233 1.00 49.20 N ATOM 0 H ARG A 48 2.756 -15.907 -6.805 1.00 49.53 H new ATOM 0 HA ARG A 48 2.513 -15.278 -4.064 1.00 50.07 H new ATOM 0 HB2 ARG A 48 4.877 -15.382 -5.920 1.00 49.82 H new ATOM 0 HB3 ARG A 48 5.014 -15.029 -4.209 1.00 49.82 H new ATOM 0 HG2 ARG A 48 4.029 -17.205 -3.651 1.00 49.82 H new ATOM 0 HG3 ARG A 48 3.795 -17.559 -5.351 1.00 49.82 H new ATOM 0 HD2 ARG A 48 6.216 -17.476 -5.698 1.00 50.20 H new ATOM 0 HD3 ARG A 48 6.446 -17.130 -3.995 1.00 50.20 H new ATOM 0 HE ARG A 48 4.972 -19.514 -4.106 1.00 49.30 H new ATOM 0 HH11 ARG A 48 8.129 -18.367 -5.230 1.00 49.20 H new ATOM 0 HH12 ARG A 48 8.885 -19.955 -5.064 1.00 49.20 H new ATOM 0 HH21 ARG A 48 5.929 -21.503 -3.913 1.00 49.20 H new ATOM 0 HH22 ARG A 48 7.632 -21.743 -4.315 1.00 49.20 H new ATOM 633 N TYR A 49 3.012 -12.782 -6.082 1.00 49.53 N ATOM 634 CA TYR A 49 3.098 -11.330 -6.175 1.00 50.07 C ATOM 635 C TYR A 49 1.717 -10.704 -6.324 1.00 50.51 C ATOM 636 O TYR A 49 1.580 -9.591 -6.830 1.00 49.49 O ATOM 637 CB TYR A 49 3.989 -10.921 -7.350 1.00 49.82 C ATOM 638 CG TYR A 49 5.394 -11.474 -7.276 1.00 50.00 C ATOM 639 CD1 TYR A 49 5.925 -11.914 -6.072 1.00 49.88 C ATOM 640 CD2 TYR A 49 6.186 -11.557 -8.412 1.00 49.88 C ATOM 641 CE1 TYR A 49 7.208 -12.420 -5.999 1.00 49.88 C ATOM 642 CE2 TYR A 49 7.470 -12.061 -8.351 1.00 49.88 C ATOM 643 CZ TYR A 49 7.978 -12.492 -7.142 1.00 50.11 C ATOM 644 OH TYR A 49 9.257 -12.997 -7.077 1.00 49.46 O ATOM 0 H TYR A 49 2.895 -13.255 -6.978 1.00 49.53 H new ATOM 0 HA TYR A 49 3.541 -10.963 -5.249 1.00 50.07 H new ATOM 0 HB2 TYR A 49 3.526 -11.256 -8.278 1.00 49.82 H new ATOM 0 HB3 TYR A 49 4.039 -9.833 -7.393 1.00 49.82 H new ATOM 0 HD1 TYR A 49 5.324 -11.860 -5.176 1.00 49.88 H new ATOM 0 HD2 TYR A 49 5.792 -11.222 -9.360 1.00 49.88 H new ATOM 0 HE1 TYR A 49 7.606 -12.757 -5.053 1.00 49.88 H new ATOM 0 HE2 TYR A 49 8.074 -12.118 -9.245 1.00 49.88 H new ATOM 0 HH TYR A 49 9.690 -12.905 -7.951 1.00 49.46 H new ATOM 654 N SER A 50 0.695 -11.428 -5.878 1.00 49.53 N ATOM 655 CA SER A 50 -0.679 -10.948 -5.968 1.00 50.07 C ATOM 656 C SER A 50 -0.857 -9.639 -5.208 1.00 50.51 C ATOM 657 O SER A 50 -1.751 -8.849 -5.513 1.00 49.49 O ATOM 658 CB SER A 50 -1.634 -11.999 -5.438 1.00 50.05 C ATOM 659 OG SER A 50 -1.450 -12.237 -4.069 1.00 49.34 O ATOM 0 H SER A 50 0.793 -12.349 -5.451 1.00 49.53 H new ATOM 0 HA SER A 50 -0.904 -10.759 -7.018 1.00 50.07 H new ATOM 0 HB2 SER A 50 -2.660 -11.678 -5.615 1.00 50.05 H new ATOM 0 HB3 SER A 50 -1.492 -12.928 -5.989 1.00 50.05 H new ATOM 0 HG SER A 50 -0.839 -12.993 -3.948 1.00 49.34 H new ATOM 665 N ALA A 51 0.001 -9.415 -4.218 1.00 49.53 N ATOM 666 CA ALA A 51 -0.015 -8.170 -3.458 1.00 50.07 C ATOM 667 C ALA A 51 0.259 -6.973 -4.359 1.00 50.51 C ATOM 668 O ALA A 51 -0.292 -5.891 -4.154 1.00 49.49 O ATOM 669 CB ALA A 51 0.999 -8.228 -2.326 1.00 49.73 C ATOM 0 H ALA A 51 0.716 -10.080 -3.923 1.00 49.53 H new ATOM 0 HA ALA A 51 -1.010 -8.047 -3.031 1.00 50.07 H new ATOM 0 HB1 ALA A 51 0.975 -7.292 -1.768 1.00 49.73 H new ATOM 0 HB2 ALA A 51 0.753 -9.054 -1.659 1.00 49.73 H new ATOM 0 HB3 ALA A 51 1.997 -8.379 -2.738 1.00 49.73 H new ATOM 675 N LEU A 52 1.112 -7.172 -5.358 1.00 49.53 N ATOM 676 CA LEU A 52 1.435 -6.118 -6.311 1.00 50.07 C ATOM 677 C LEU A 52 0.458 -6.112 -7.480 1.00 50.51 C ATOM 678 O LEU A 52 0.183 -5.065 -8.066 1.00 49.49 O ATOM 679 CB LEU A 52 2.873 -6.286 -6.819 1.00 49.82 C ATOM 680 CG LEU A 52 3.967 -6.028 -5.775 1.00 49.91 C ATOM 681 CD1 LEU A 52 3.588 -4.838 -4.903 1.00 49.73 C ATOM 682 CD2 LEU A 52 4.166 -7.276 -4.928 1.00 49.73 C ATOM 0 H LEU A 52 1.593 -8.055 -5.528 1.00 49.53 H new ATOM 0 HA LEU A 52 1.349 -5.160 -5.798 1.00 50.07 H new ATOM 0 HB2 LEU A 52 2.990 -7.300 -7.202 1.00 49.82 H new ATOM 0 HB3 LEU A 52 3.027 -5.608 -7.659 1.00 49.82 H new ATOM 0 HG LEU A 52 4.904 -5.794 -6.281 1.00 49.91 H new ATOM 0 HD11 LEU A 52 4.371 -4.663 -4.165 1.00 49.73 H new ATOM 0 HD12 LEU A 52 3.473 -3.952 -5.527 1.00 49.73 H new ATOM 0 HD13 LEU A 52 2.648 -5.046 -4.392 1.00 49.73 H new ATOM 0 HD21 LEU A 52 4.943 -7.092 -4.186 1.00 49.73 H new ATOM 0 HD22 LEU A 52 3.233 -7.525 -4.422 1.00 49.73 H new ATOM 0 HD23 LEU A 52 4.464 -8.106 -5.568 1.00 49.73 H new ATOM 694 N ALA A 53 -0.064 -7.287 -7.813 1.00 49.53 N ATOM 695 CA ALA A 53 -1.102 -7.403 -8.830 1.00 50.07 C ATOM 696 C ALA A 53 -2.314 -6.548 -8.481 1.00 50.51 C ATOM 697 O ALA A 53 -2.902 -5.903 -9.349 1.00 49.49 O ATOM 698 CB ALA A 53 -1.511 -8.858 -9.007 1.00 49.73 C ATOM 0 H ALA A 53 0.215 -8.174 -7.393 1.00 49.53 H new ATOM 0 HA ALA A 53 -0.693 -7.036 -9.771 1.00 50.07 H new ATOM 0 HB1 ALA A 53 -2.287 -8.928 -9.770 1.00 49.73 H new ATOM 0 HB2 ALA A 53 -0.645 -9.444 -9.315 1.00 49.73 H new ATOM 0 HB3 ALA A 53 -1.894 -9.246 -8.063 1.00 49.73 H new ATOM 704 N LYS A 54 -2.683 -6.546 -7.205 1.00 49.53 N ATOM 705 CA LYS A 54 -3.794 -5.731 -6.729 1.00 50.07 C ATOM 706 C LYS A 54 -3.398 -4.264 -6.625 1.00 50.51 C ATOM 707 O LYS A 54 -4.203 -3.373 -6.895 1.00 49.49 O ATOM 708 CB LYS A 54 -4.290 -6.239 -5.373 1.00 49.82 C ATOM 709 CG LYS A 54 -4.912 -7.627 -5.411 1.00 49.82 C ATOM 710 CD LYS A 54 -5.368 -8.068 -4.028 1.00 49.82 C ATOM 711 CE LYS A 54 -5.939 -9.479 -4.055 1.00 50.21 C ATOM 712 NZ LYS A 54 -6.382 -9.925 -2.706 1.00 49.70 N ATOM 0 H LYS A 54 -2.228 -7.101 -6.480 1.00 49.53 H new ATOM 0 HA LYS A 54 -4.602 -5.815 -7.456 1.00 50.07 H new ATOM 0 HB2 LYS A 54 -3.454 -6.248 -4.674 1.00 49.82 H new ATOM 0 HB3 LYS A 54 -5.025 -5.535 -4.982 1.00 49.82 H new ATOM 0 HG2 LYS A 54 -5.762 -7.628 -6.094 1.00 49.82 H new ATOM 0 HG3 LYS A 54 -4.188 -8.342 -5.802 1.00 49.82 H new ATOM 0 HD2 LYS A 54 -4.527 -8.027 -3.336 1.00 49.82 H new ATOM 0 HD3 LYS A 54 -6.122 -7.376 -3.654 1.00 49.82 H new ATOM 0 HE2 LYS A 54 -6.782 -9.516 -4.745 1.00 50.21 H new ATOM 0 HE3 LYS A 54 -5.185 -10.168 -4.436 1.00 50.21 H new ATOM 0 HZ1 LYS A 54 -6.764 -10.890 -2.768 1.00 49.70 H new ATOM 0 HZ2 LYS A 54 -5.572 -9.914 -2.054 1.00 49.70 H new ATOM 0 HZ3 LYS A 54 -7.120 -9.282 -2.353 1.00 49.70 H new