USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 369 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 1 ALA N :NH3+ 174:sc= -0.0846 (180deg=-0.273) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00526 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 97:sc= 1.08 USER MOD Single : A 11 THR OG1 : rot 75:sc= 0.179 USER MOD Single : A 20 SER OG : rot 51:sc= 0.805 USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.0862 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 80:sc= 0.0592 USER MOD Single : A 28 ASN : amide:sc= -0.0873 K(o=-0.087,f=-1.6!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0306 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.188 30.144 12.933 1.00 0.00 N ATOM 2 CA ALA A 1 1.552 29.335 11.736 1.00 0.00 C ATOM 3 C ALA A 1 0.631 28.123 11.644 1.00 0.00 C ATOM 4 O ALA A 1 0.929 27.156 10.941 1.00 0.00 O ATOM 5 CB ALA A 1 3.007 28.877 11.856 1.00 0.00 C ATOM 0 H1 ALA A 1 1.877 30.913 13.055 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.238 30.548 12.804 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.194 29.537 13.777 1.00 0.00 H new ATOM 0 HA ALA A 1 1.439 29.939 10.836 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.275 28.285 10.981 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.659 29.748 11.918 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.125 28.271 12.754 1.00 0.00 H new ATOM 11 N SER A 2 -0.487 28.181 12.360 1.00 0.00 N ATOM 12 CA SER A 2 -1.445 27.082 12.351 1.00 0.00 C ATOM 13 C SER A 2 -1.763 26.661 10.920 1.00 0.00 C ATOM 14 O SER A 2 -1.903 25.473 10.627 1.00 0.00 O ATOM 15 CB SER A 2 -2.733 27.507 13.057 1.00 0.00 C ATOM 16 OG SER A 2 -3.060 28.836 12.674 1.00 0.00 O ATOM 0 H SER A 2 -0.751 28.971 12.949 1.00 0.00 H new ATOM 0 HA SER A 2 -1.004 26.236 12.878 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.546 26.830 12.795 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.606 27.448 14.138 1.00 0.00 H new ATOM 0 HG SER A 2 -3.886 29.112 13.123 1.00 0.00 H new ATOM 22 N LYS A 3 -1.874 27.642 10.030 1.00 0.00 N ATOM 23 CA LYS A 3 -2.177 27.360 8.631 1.00 0.00 C ATOM 24 C LYS A 3 -1.015 26.629 7.968 1.00 0.00 C ATOM 25 O LYS A 3 -1.212 25.627 7.280 1.00 0.00 O ATOM 26 CB LYS A 3 -2.455 28.666 7.884 1.00 0.00 C ATOM 27 CG LYS A 3 -3.833 29.200 8.286 1.00 0.00 C ATOM 28 CD LYS A 3 -3.747 30.709 8.517 1.00 0.00 C ATOM 29 CE LYS A 3 -5.155 31.279 8.698 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.752 31.558 7.362 1.00 0.00 N ATOM 0 H LYS A 3 -1.760 28.631 10.250 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.061 26.724 8.591 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.686 29.402 8.117 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.418 28.497 6.808 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.561 28.982 7.505 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.178 28.702 9.192 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.142 30.919 9.399 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.255 31.190 7.672 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.778 30.572 9.246 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.116 32.194 9.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.709 31.946 7.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.161 32.247 6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.803 30.676 6.813 1.00 0.00 H new ATOM 44 N GLU A 4 0.195 27.138 8.177 1.00 0.00 N ATOM 45 CA GLU A 4 1.382 26.524 7.593 1.00 0.00 C ATOM 46 C GLU A 4 1.472 25.053 7.986 1.00 0.00 C ATOM 47 O GLU A 4 1.802 24.200 7.163 1.00 0.00 O ATOM 48 CB GLU A 4 2.637 27.259 8.068 1.00 0.00 C ATOM 49 CG GLU A 4 2.597 28.708 7.579 1.00 0.00 C ATOM 50 CD GLU A 4 3.902 29.414 7.932 1.00 0.00 C ATOM 51 OE1 GLU A 4 4.880 28.724 8.173 1.00 0.00 O ATOM 52 OE2 GLU A 4 3.905 30.633 7.955 1.00 0.00 O ATOM 0 H GLU A 4 0.379 27.967 8.742 1.00 0.00 H new ATOM 0 HA GLU A 4 1.309 26.595 6.508 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.696 27.233 9.156 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.529 26.760 7.688 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.441 28.732 6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.756 29.231 8.035 1.00 0.00 H new ATOM 59 N LEU A 5 1.174 24.766 9.249 1.00 0.00 N ATOM 60 CA LEU A 5 1.223 23.393 9.742 1.00 0.00 C ATOM 61 C LEU A 5 0.116 22.557 9.109 1.00 0.00 C ATOM 62 O LEU A 5 0.335 21.409 8.723 1.00 0.00 O ATOM 63 CB LEU A 5 1.068 23.379 11.264 1.00 0.00 C ATOM 64 CG LEU A 5 2.374 23.839 11.913 1.00 0.00 C ATOM 65 CD1 LEU A 5 2.059 24.673 13.158 1.00 0.00 C ATOM 66 CD2 LEU A 5 3.207 22.619 12.317 1.00 0.00 C ATOM 0 H LEU A 5 0.898 25.459 9.945 1.00 0.00 H new ATOM 0 HA LEU A 5 2.188 22.964 9.471 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.250 24.034 11.563 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.813 22.376 11.605 1.00 0.00 H new ATOM 0 HG LEU A 5 2.937 24.442 11.201 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.990 25.001 13.621 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.469 25.544 12.873 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.494 24.068 13.868 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.137 22.950 12.779 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.644 22.013 13.027 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.433 22.024 11.432 1.00 0.00 H new ATOM 78 N GLU A 6 -1.074 23.140 9.005 1.00 0.00 N ATOM 79 CA GLU A 6 -2.207 22.438 8.417 1.00 0.00 C ATOM 80 C GLU A 6 -1.904 22.046 6.976 1.00 0.00 C ATOM 81 O GLU A 6 -2.202 20.929 6.549 1.00 0.00 O ATOM 82 CB GLU A 6 -3.450 23.329 8.456 1.00 0.00 C ATOM 83 CG GLU A 6 -3.924 23.482 9.904 1.00 0.00 C ATOM 84 CD GLU A 6 -5.024 22.469 10.206 1.00 0.00 C ATOM 85 OE1 GLU A 6 -5.929 22.349 9.396 1.00 0.00 O ATOM 86 OE2 GLU A 6 -4.944 21.828 11.240 1.00 0.00 O ATOM 0 H GLU A 6 -1.277 24.089 9.318 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.391 21.533 8.996 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.223 24.307 8.031 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.242 22.893 7.847 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.087 23.335 10.586 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.295 24.494 10.068 1.00 0.00 H new ATOM 93 N LEU A 7 -1.313 22.970 6.229 1.00 0.00 N ATOM 94 CA LEU A 7 -0.981 22.708 4.835 1.00 0.00 C ATOM 95 C LEU A 7 0.059 21.600 4.729 1.00 0.00 C ATOM 96 O LEU A 7 -0.097 20.662 3.947 1.00 0.00 O ATOM 97 CB LEU A 7 -0.443 23.984 4.176 1.00 0.00 C ATOM 98 CG LEU A 7 -1.507 24.579 3.249 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.800 23.606 2.101 1.00 0.00 C ATOM 100 CD2 LEU A 7 -2.789 24.829 4.048 1.00 0.00 C ATOM 0 H LEU A 7 -1.056 23.899 6.561 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.887 22.388 4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.167 24.710 4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.461 23.758 3.610 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.142 25.519 2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.558 24.035 1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.887 23.428 1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.164 22.663 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.550 25.253 3.392 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.150 23.887 4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.581 25.526 4.860 1.00 0.00 H new ATOM 112 N ILE A 8 1.120 21.715 5.517 1.00 0.00 N ATOM 113 CA ILE A 8 2.180 20.716 5.503 1.00 0.00 C ATOM 114 C ILE A 8 1.635 19.354 5.921 1.00 0.00 C ATOM 115 O ILE A 8 2.035 18.322 5.382 1.00 0.00 O ATOM 116 CB ILE A 8 3.302 21.133 6.452 1.00 0.00 C ATOM 117 CG1 ILE A 8 3.993 22.385 5.903 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.323 19.999 6.568 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.902 22.980 6.980 1.00 0.00 C ATOM 0 H ILE A 8 1.269 22.485 6.170 1.00 0.00 H new ATOM 0 HA ILE A 8 2.573 20.642 4.489 1.00 0.00 H new ATOM 0 HB ILE A 8 2.884 21.347 7.436 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.577 22.132 5.018 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.248 23.119 5.595 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.123 20.298 7.245 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.833 19.106 6.957 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.741 19.784 5.585 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.394 23.871 6.590 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.306 23.248 7.852 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.655 22.246 7.267 1.00 0.00 H new ATOM 131 N THR A 9 0.721 19.360 6.887 1.00 0.00 N ATOM 132 CA THR A 9 0.130 18.119 7.370 1.00 0.00 C ATOM 133 C THR A 9 -0.672 17.442 6.263 1.00 0.00 C ATOM 134 O THR A 9 -0.572 16.232 6.061 1.00 0.00 O ATOM 135 CB THR A 9 -0.787 18.405 8.563 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.043 19.055 9.585 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.361 17.092 9.102 1.00 0.00 C ATOM 0 H THR A 9 0.377 20.203 7.346 1.00 0.00 H new ATOM 0 HA THR A 9 0.935 17.453 7.682 1.00 0.00 H new ATOM 0 HB THR A 9 -1.606 19.049 8.243 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.178 20.024 9.522 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.013 17.301 9.950 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.934 16.596 8.318 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.546 16.443 9.422 1.00 0.00 H new ATOM 145 N LEU A 10 -1.467 18.230 5.548 1.00 0.00 N ATOM 146 CA LEU A 10 -2.281 17.694 4.462 1.00 0.00 C ATOM 147 C LEU A 10 -1.398 17.104 3.371 1.00 0.00 C ATOM 148 O LEU A 10 -1.737 16.084 2.772 1.00 0.00 O ATOM 149 CB LEU A 10 -3.155 18.804 3.875 1.00 0.00 C ATOM 150 CG LEU A 10 -4.621 18.552 4.244 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.451 19.797 3.928 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.158 17.364 3.438 1.00 0.00 C ATOM 0 H LEU A 10 -1.566 19.234 5.698 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.916 16.903 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.835 19.773 4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.042 18.835 2.791 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.690 18.329 5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.493 19.616 4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.073 20.642 4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.379 20.022 2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.201 17.187 3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.086 17.585 2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.570 16.475 3.665 1.00 0.00 H new ATOM 164 N THR A 11 -0.267 17.752 3.117 1.00 0.00 N ATOM 165 CA THR A 11 0.657 17.281 2.093 1.00 0.00 C ATOM 166 C THR A 11 1.218 15.913 2.467 1.00 0.00 C ATOM 167 O THR A 11 1.219 14.989 1.656 1.00 0.00 O ATOM 168 CB THR A 11 1.807 18.277 1.928 1.00 0.00 C ATOM 169 OG1 THR A 11 1.303 19.496 1.402 1.00 0.00 O ATOM 170 CG2 THR A 11 2.854 17.700 0.973 1.00 0.00 C ATOM 0 H THR A 11 0.031 18.599 3.602 1.00 0.00 H new ATOM 0 HA THR A 11 0.113 17.195 1.152 1.00 0.00 H new ATOM 0 HB THR A 11 2.269 18.462 2.898 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.825 19.983 2.105 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.672 18.411 0.857 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.241 16.765 1.379 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.396 17.512 0.002 1.00 0.00 H new ATOM 178 N VAL A 12 1.693 15.789 3.701 1.00 0.00 N ATOM 179 CA VAL A 12 2.254 14.526 4.168 1.00 0.00 C ATOM 180 C VAL A 12 1.174 13.452 4.251 1.00 0.00 C ATOM 181 O VAL A 12 1.450 12.267 4.078 1.00 0.00 O ATOM 182 CB VAL A 12 2.890 14.721 5.548 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.433 13.383 6.055 1.00 0.00 C ATOM 184 CG2 VAL A 12 4.039 15.729 5.446 1.00 0.00 C ATOM 0 H VAL A 12 1.701 16.540 4.391 1.00 0.00 H new ATOM 0 HA VAL A 12 3.013 14.202 3.456 1.00 0.00 H new ATOM 0 HB VAL A 12 2.138 15.096 6.242 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.885 13.522 7.037 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.617 12.664 6.130 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.184 13.008 5.360 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.490 15.867 6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.790 15.355 4.751 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.655 16.683 5.086 1.00 0.00 H new ATOM 194 N GLY A 13 -0.053 13.875 4.510 1.00 0.00 N ATOM 195 CA GLY A 13 -1.169 12.942 4.617 1.00 0.00 C ATOM 196 C GLY A 13 -1.559 12.400 3.249 1.00 0.00 C ATOM 197 O GLY A 13 -1.807 11.206 3.089 1.00 0.00 O ATOM 0 H GLY A 13 -0.303 14.854 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.896 12.117 5.275 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.024 13.443 5.071 1.00 0.00 H new ATOM 201 N PHE A 14 -1.603 13.286 2.264 1.00 0.00 N ATOM 202 CA PHE A 14 -1.963 12.897 0.908 1.00 0.00 C ATOM 203 C PHE A 14 -0.819 12.132 0.259 1.00 0.00 C ATOM 204 O PHE A 14 -1.040 11.253 -0.574 1.00 0.00 O ATOM 205 CB PHE A 14 -2.296 14.136 0.071 1.00 0.00 C ATOM 206 CG PHE A 14 -2.654 13.713 -1.335 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.971 13.357 -1.646 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.665 13.675 -2.326 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.301 12.964 -2.950 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.995 13.283 -3.629 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.313 12.927 -3.941 1.00 0.00 C ATOM 0 H PHE A 14 -1.394 14.278 2.378 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.841 12.253 0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.127 14.680 0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.444 14.815 0.052 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.733 13.385 -0.881 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.648 13.948 -2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.318 12.690 -3.190 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.233 13.255 -4.394 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.567 12.624 -4.946 1.00 0.00 H new ATOM 221 N GLY A 15 0.405 12.469 0.651 1.00 0.00 N ATOM 222 CA GLY A 15 1.582 11.805 0.095 1.00 0.00 C ATOM 223 C GLY A 15 1.689 10.376 0.619 1.00 0.00 C ATOM 224 O GLY A 15 2.060 9.455 -0.116 1.00 0.00 O ATOM 0 H GLY A 15 0.609 13.190 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.521 11.796 -0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.480 12.363 0.359 1.00 0.00 H new ATOM 228 N ILE A 16 1.354 10.195 1.890 1.00 0.00 N ATOM 229 CA ILE A 16 1.413 8.868 2.498 1.00 0.00 C ATOM 230 C ILE A 16 0.318 7.974 1.934 1.00 0.00 C ATOM 231 O ILE A 16 0.527 6.780 1.713 1.00 0.00 O ATOM 232 CB ILE A 16 1.256 8.980 4.013 1.00 0.00 C ATOM 233 CG1 ILE A 16 2.528 9.585 4.614 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.024 7.591 4.609 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.234 10.093 6.026 1.00 0.00 C ATOM 0 H ILE A 16 1.042 10.938 2.515 1.00 0.00 H new ATOM 0 HA ILE A 16 2.382 8.425 2.267 1.00 0.00 H new ATOM 0 HB ILE A 16 0.404 9.620 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.320 8.837 4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.885 10.403 3.989 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.912 7.673 5.690 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.119 7.159 4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.875 6.950 4.380 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.139 10.524 6.454 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.455 10.854 5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.898 9.264 6.648 1.00 0.00 H new ATOM 247 N LEU A 17 -0.850 8.559 1.702 1.00 0.00 N ATOM 248 CA LEU A 17 -1.975 7.802 1.162 1.00 0.00 C ATOM 249 C LEU A 17 -1.650 7.282 -0.232 1.00 0.00 C ATOM 250 O LEU A 17 -1.955 6.135 -0.563 1.00 0.00 O ATOM 251 CB LEU A 17 -3.224 8.689 1.104 1.00 0.00 C ATOM 252 CG LEU A 17 -4.277 8.169 2.087 1.00 0.00 C ATOM 253 CD1 LEU A 17 -3.776 8.350 3.522 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.576 8.954 1.902 1.00 0.00 C ATOM 0 H LEU A 17 -1.044 9.545 1.877 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.166 6.952 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.962 9.718 1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.630 8.696 0.092 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.457 7.111 1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.527 7.979 4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.849 7.792 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.594 9.408 3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.327 8.585 2.601 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.392 10.012 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.936 8.826 0.881 1.00 0.00 H new ATOM 266 N ILE A 18 -1.031 8.129 -1.044 1.00 0.00 N ATOM 267 CA ILE A 18 -0.670 7.741 -2.400 1.00 0.00 C ATOM 268 C ILE A 18 0.322 6.585 -2.375 1.00 0.00 C ATOM 269 O ILE A 18 0.235 5.665 -3.187 1.00 0.00 O ATOM 270 CB ILE A 18 -0.056 8.932 -3.140 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.137 9.995 -3.379 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.517 8.464 -4.481 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.868 9.715 -4.697 1.00 0.00 C ATOM 0 H ILE A 18 -0.770 9.082 -0.790 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.572 7.420 -2.921 1.00 0.00 H new ATOM 0 HB ILE A 18 0.746 9.361 -2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.848 9.994 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.684 10.986 -3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.954 9.313 -5.006 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.286 7.712 -4.305 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.280 8.033 -5.087 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.633 10.475 -4.857 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.155 9.739 -5.521 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.337 8.732 -4.651 1.00 0.00 H new ATOM 285 N PHE A 19 1.261 6.640 -1.438 1.00 0.00 N ATOM 286 CA PHE A 19 2.262 5.586 -1.315 1.00 0.00 C ATOM 287 C PHE A 19 1.592 4.246 -1.016 1.00 0.00 C ATOM 288 O PHE A 19 1.897 3.226 -1.643 1.00 0.00 O ATOM 289 CB PHE A 19 3.245 5.929 -0.195 1.00 0.00 C ATOM 290 CG PHE A 19 4.644 5.545 -0.616 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.261 6.213 -1.682 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.324 4.523 0.057 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.557 5.858 -2.073 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.620 4.168 -0.334 1.00 0.00 C ATOM 295 CZ PHE A 19 7.236 4.836 -1.399 1.00 0.00 C ATOM 0 H PHE A 19 1.351 7.395 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 19 2.801 5.508 -2.259 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.201 6.995 0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.971 5.401 0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.737 7.001 -2.202 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.848 4.008 0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.033 6.372 -2.895 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.144 3.380 0.185 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.236 4.563 -1.701 1.00 0.00 H new ATOM 305 N SER A 20 0.675 4.253 -0.058 1.00 0.00 N ATOM 306 CA SER A 20 -0.033 3.034 0.313 1.00 0.00 C ATOM 307 C SER A 20 -0.950 2.579 -0.818 1.00 0.00 C ATOM 308 O SER A 20 -1.047 1.385 -1.097 1.00 0.00 O ATOM 309 CB SER A 20 -0.853 3.268 1.583 1.00 0.00 C ATOM 310 OG SER A 20 -1.134 4.656 1.708 1.00 0.00 O ATOM 0 H SER A 20 0.405 5.081 0.473 1.00 0.00 H new ATOM 0 HA SER A 20 0.704 2.253 0.500 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.782 2.699 1.541 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.303 2.916 2.456 1.00 0.00 H new ATOM 0 HG SER A 20 -1.508 4.991 0.866 1.00 0.00 H new ATOM 316 N LEU A 21 -1.619 3.534 -1.460 1.00 0.00 N ATOM 317 CA LEU A 21 -2.517 3.217 -2.550 1.00 0.00 C ATOM 318 C LEU A 21 -1.806 2.365 -3.595 1.00 0.00 C ATOM 319 O LEU A 21 -2.348 1.370 -4.071 1.00 0.00 O ATOM 320 CB LEU A 21 -3.014 4.513 -3.196 1.00 0.00 C ATOM 321 CG LEU A 21 -4.012 4.181 -4.302 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.220 5.112 -4.200 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.343 4.361 -5.665 1.00 0.00 C ATOM 0 H LEU A 21 -1.552 4.528 -1.240 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.364 2.654 -2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.485 5.148 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.174 5.073 -3.606 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.341 3.148 -4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.931 4.873 -4.991 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.699 4.982 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.892 6.146 -4.307 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.056 4.124 -6.454 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.011 5.394 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.484 3.694 -5.740 1.00 0.00 H new ATOM 335 N ILE A 22 -0.588 2.764 -3.946 1.00 0.00 N ATOM 336 CA ILE A 22 0.187 2.030 -4.942 1.00 0.00 C ATOM 337 C ILE A 22 0.532 0.637 -4.429 1.00 0.00 C ATOM 338 O ILE A 22 0.465 -0.342 -5.172 1.00 0.00 O ATOM 339 CB ILE A 22 1.473 2.790 -5.270 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.121 4.123 -5.936 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.329 1.955 -6.225 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.365 5.012 -5.986 1.00 0.00 C ATOM 0 H ILE A 22 -0.119 3.584 -3.560 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.415 1.934 -5.845 1.00 0.00 H new ATOM 0 HB ILE A 22 2.029 2.977 -4.351 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.744 3.950 -6.944 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.327 4.621 -5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.246 2.496 -6.459 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.579 1.005 -5.753 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.773 1.769 -7.144 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.115 5.961 -6.460 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.722 5.195 -4.973 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.145 4.514 -6.561 1.00 0.00 H new ATOM 354 N VAL A 23 0.897 0.559 -3.156 1.00 0.00 N ATOM 355 CA VAL A 23 1.247 -0.721 -2.548 1.00 0.00 C ATOM 356 C VAL A 23 0.048 -1.659 -2.543 1.00 0.00 C ATOM 357 O VAL A 23 0.158 -2.827 -2.915 1.00 0.00 O ATOM 358 CB VAL A 23 1.736 -0.504 -1.114 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.829 -1.852 -0.397 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.120 0.149 -1.143 1.00 0.00 C ATOM 0 H VAL A 23 0.959 1.360 -2.527 1.00 0.00 H new ATOM 0 HA VAL A 23 2.044 -1.174 -3.138 1.00 0.00 H new ATOM 0 HB VAL A 23 1.036 0.143 -0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.177 -1.698 0.624 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.846 -2.323 -0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.530 -2.498 -0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.470 0.305 -0.123 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.818 -0.501 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.059 1.109 -1.656 1.00 0.00 H new ATOM 370 N THR A 24 -1.100 -1.140 -2.123 1.00 0.00 N ATOM 371 CA THR A 24 -2.317 -1.940 -2.075 1.00 0.00 C ATOM 372 C THR A 24 -2.742 -2.355 -3.478 1.00 0.00 C ATOM 373 O THR A 24 -3.281 -3.444 -3.680 1.00 0.00 O ATOM 374 CB THR A 24 -3.443 -1.142 -1.413 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.070 -0.813 -0.083 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.723 -1.977 -1.395 1.00 0.00 C ATOM 0 H THR A 24 -1.213 -0.175 -1.813 1.00 0.00 H new ATOM 0 HA THR A 24 -2.115 -2.837 -1.489 1.00 0.00 H new ATOM 0 HB THR A 24 -3.619 -0.227 -1.978 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.386 -0.112 -0.099 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.523 -1.406 -0.923 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.009 -2.226 -2.417 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.551 -2.894 -0.832 1.00 0.00 H new ATOM 384 N TYR A 25 -2.492 -1.479 -4.447 1.00 0.00 N ATOM 385 CA TYR A 25 -2.856 -1.765 -5.832 1.00 0.00 C ATOM 386 C TYR A 25 -1.998 -2.896 -6.388 1.00 0.00 C ATOM 387 O TYR A 25 -2.512 -3.845 -6.982 1.00 0.00 O ATOM 388 CB TYR A 25 -2.673 -0.512 -6.690 1.00 0.00 C ATOM 389 CG TYR A 25 -2.847 -0.869 -8.147 1.00 0.00 C ATOM 390 CD1 TYR A 25 -1.762 -1.362 -8.881 1.00 0.00 C ATOM 391 CD2 TYR A 25 -4.094 -0.705 -8.764 1.00 0.00 C ATOM 392 CE1 TYR A 25 -1.923 -1.692 -10.232 1.00 0.00 C ATOM 393 CE2 TYR A 25 -4.255 -1.036 -10.114 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.170 -1.529 -10.849 1.00 0.00 C ATOM 395 OH TYR A 25 -3.329 -1.855 -12.180 1.00 0.00 O ATOM 0 H TYR A 25 -2.044 -0.574 -4.302 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.902 -2.072 -5.858 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.399 0.248 -6.402 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.683 -0.086 -6.525 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.801 -1.488 -8.405 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.931 -0.323 -8.198 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.086 -2.072 -10.798 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.217 -0.911 -10.589 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.255 -1.683 -12.450 1.00 0.00 H new ATOM 405 N CYS A 26 -0.687 -2.790 -6.190 1.00 0.00 N ATOM 406 CA CYS A 26 0.232 -3.812 -6.672 1.00 0.00 C ATOM 407 C CYS A 26 -0.103 -5.163 -6.053 1.00 0.00 C ATOM 408 O CYS A 26 0.073 -6.207 -6.683 1.00 0.00 O ATOM 409 CB CYS A 26 1.672 -3.426 -6.327 1.00 0.00 C ATOM 410 SG CYS A 26 2.207 -2.070 -7.401 1.00 0.00 S ATOM 0 H CYS A 26 -0.241 -2.012 -5.703 1.00 0.00 H new ATOM 0 HA CYS A 26 0.131 -3.887 -7.755 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.738 -3.124 -5.282 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.330 -4.285 -6.453 1.00 0.00 H new ATOM 0 HG CYS A 26 1.741 -0.945 -6.945 1.00 0.00 H new ATOM 416 N ILE A 27 -0.587 -5.138 -4.816 1.00 0.00 N ATOM 417 CA ILE A 27 -0.943 -6.370 -4.125 1.00 0.00 C ATOM 418 C ILE A 27 -2.148 -7.028 -4.790 1.00 0.00 C ATOM 419 O ILE A 27 -2.133 -8.224 -5.080 1.00 0.00 O ATOM 420 CB ILE A 27 -1.265 -6.073 -2.656 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.026 -5.715 -1.912 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.908 -7.304 -2.010 1.00 0.00 C ATOM 423 CD1 ILE A 27 0.712 -6.992 -1.414 1.00 0.00 C ATOM 0 H ILE A 27 -0.740 -4.286 -4.276 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.095 -7.053 -4.179 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.959 -5.235 -2.600 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.696 -5.166 -2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.199 -5.060 -1.070 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.136 -7.090 -0.966 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.828 -7.553 -2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.218 -8.146 -2.066 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.629 -6.730 -0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.043 -7.524 -0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.952 -7.631 -2.264 1.00 0.00 H new ATOM 435 N ASN A 28 -3.183 -6.237 -5.028 1.00 0.00 N ATOM 436 CA ASN A 28 -4.391 -6.751 -5.665 1.00 0.00 C ATOM 437 C ASN A 28 -4.046 -7.429 -6.989 1.00 0.00 C ATOM 438 O ASN A 28 -4.622 -8.458 -7.342 1.00 0.00 O ATOM 439 CB ASN A 28 -5.377 -5.609 -5.917 1.00 0.00 C ATOM 440 CG ASN A 28 -6.067 -5.219 -4.615 1.00 0.00 C ATOM 441 OD1 ASN A 28 -6.326 -6.075 -3.769 1.00 0.00 O ATOM 442 ND2 ASN A 28 -6.382 -3.971 -4.401 1.00 0.00 N ATOM 0 H ASN A 28 -3.214 -5.245 -4.793 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.848 -7.483 -5.000 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.851 -4.749 -6.332 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.119 -5.915 -6.654 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.844 -3.703 -3.532 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.167 -3.263 -5.103 1.00 0.00 H new ATOM 449 N ALA A 29 -3.101 -6.846 -7.718 1.00 0.00 N ATOM 450 CA ALA A 29 -2.688 -7.404 -9.001 1.00 0.00 C ATOM 451 C ALA A 29 -2.053 -8.778 -8.809 1.00 0.00 C ATOM 452 O ALA A 29 -2.427 -9.745 -9.475 1.00 0.00 O ATOM 453 CB ALA A 29 -1.688 -6.467 -9.681 1.00 0.00 C ATOM 0 H ALA A 29 -2.610 -5.994 -7.446 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.571 -7.510 -9.631 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.385 -6.891 -10.638 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.154 -5.495 -9.846 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.812 -6.346 -9.044 1.00 0.00 H new ATOM 459 N LYS A 30 -1.095 -8.855 -7.896 1.00 0.00 N ATOM 460 CA LYS A 30 -0.412 -10.116 -7.621 1.00 0.00 C ATOM 461 C LYS A 30 -1.399 -11.153 -7.094 1.00 0.00 C ATOM 462 O LYS A 30 -1.128 -12.354 -7.122 1.00 0.00 O ATOM 463 CB LYS A 30 0.699 -9.897 -6.594 1.00 0.00 C ATOM 464 CG LYS A 30 1.744 -8.937 -7.167 1.00 0.00 C ATOM 465 CD LYS A 30 2.462 -8.220 -6.022 1.00 0.00 C ATOM 466 CE LYS A 30 3.862 -7.806 -6.477 1.00 0.00 C ATOM 467 NZ LYS A 30 4.520 -7.016 -5.398 1.00 0.00 N ATOM 0 H LYS A 30 -0.773 -8.066 -7.335 1.00 0.00 H new ATOM 0 HA LYS A 30 0.023 -10.483 -8.551 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.282 -9.489 -5.673 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.165 -10.849 -6.339 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.464 -9.486 -7.774 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.264 -8.209 -7.822 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.893 -7.342 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.529 -8.876 -5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.457 -8.689 -6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.799 -7.214 -7.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.472 -6.734 -5.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.955 -6.166 -5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.592 -7.596 -4.538 1.00 0.00 H new ATOM 481 N ALA A 31 -2.545 -10.681 -6.615 1.00 0.00 N ATOM 482 CA ALA A 31 -3.566 -11.577 -6.084 1.00 0.00 C ATOM 483 C ALA A 31 -4.493 -12.056 -7.197 1.00 0.00 C ATOM 484 O ALA A 31 -5.015 -13.170 -7.159 1.00 0.00 O ATOM 485 CB ALA A 31 -4.380 -10.860 -5.003 1.00 0.00 C ATOM 0 H ALA A 31 -2.789 -9.691 -6.583 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.071 -12.444 -5.647 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.140 -11.536 -4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.718 -10.551 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.862 -9.982 -5.433 1.00 0.00 H new ATOM 491 N ASP A 32 -4.687 -11.207 -8.191 1.00 0.00 N ATOM 492 CA ASP A 32 -5.552 -11.550 -9.316 1.00 0.00 C ATOM 493 C ASP A 32 -4.875 -12.562 -10.230 1.00 0.00 C ATOM 494 O ASP A 32 -5.538 -13.326 -10.931 1.00 0.00 O ATOM 495 CB ASP A 32 -5.905 -10.291 -10.113 1.00 0.00 C ATOM 496 CG ASP A 32 -6.975 -9.490 -9.379 1.00 0.00 C ATOM 497 OD1 ASP A 32 -8.144 -9.766 -9.590 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.609 -8.610 -8.617 1.00 0.00 O ATOM 0 H ASP A 32 -4.263 -10.281 -8.246 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.465 -11.994 -8.920 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.014 -9.679 -10.254 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.263 -10.567 -11.105 1.00 0.00 H new ATOM 503 N VAL A 33 -3.553 -12.563 -10.214 1.00 0.00 N ATOM 504 CA VAL A 33 -2.789 -13.488 -11.044 1.00 0.00 C ATOM 505 C VAL A 33 -3.065 -14.930 -10.628 1.00 0.00 C ATOM 506 O VAL A 33 -2.675 -15.873 -11.320 1.00 0.00 O ATOM 507 CB VAL A 33 -1.291 -13.194 -10.920 1.00 0.00 C ATOM 508 CG1 VAL A 33 -0.489 -14.365 -11.494 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.957 -11.921 -11.702 1.00 0.00 C ATOM 0 H VAL A 33 -2.986 -11.939 -9.640 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.096 -13.354 -12.081 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.034 -13.058 -9.869 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.577 -14.154 -11.405 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.727 -15.274 -10.942 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.745 -14.501 -12.545 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.109 -11.710 -11.615 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.215 -12.061 -12.752 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.527 -11.085 -11.297 1.00 0.00 H new ATOM 519 N LEU A 34 -3.737 -15.095 -9.492 1.00 0.00 N ATOM 520 CA LEU A 34 -4.052 -16.429 -8.991 1.00 0.00 C ATOM 521 C LEU A 34 -5.236 -17.019 -9.737 1.00 0.00 C ATOM 522 O LEU A 34 -5.179 -18.146 -10.230 1.00 0.00 O ATOM 523 CB LEU A 34 -4.362 -16.365 -7.498 1.00 0.00 C ATOM 524 CG LEU A 34 -3.061 -16.182 -6.704 1.00 0.00 C ATOM 525 CD1 LEU A 34 -2.263 -15.004 -7.266 1.00 0.00 C ATOM 526 CD2 LEU A 34 -3.392 -15.912 -5.234 1.00 0.00 C ATOM 0 H LEU A 34 -4.071 -14.330 -8.906 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.186 -17.070 -9.153 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.043 -15.539 -7.294 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.866 -17.279 -7.182 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.465 -17.091 -6.787 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.342 -14.883 -6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.020 -15.195 -8.311 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.858 -14.093 -7.192 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.468 -15.782 -4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.994 -15.007 -5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.950 -16.755 -4.826 1.00 0.00 H new ATOM 538 N PHE A 35 -6.304 -16.252 -9.808 1.00 0.00 N ATOM 539 CA PHE A 35 -7.513 -16.702 -10.494 1.00 0.00 C ATOM 540 C PHE A 35 -7.373 -16.549 -12.004 1.00 0.00 C ATOM 541 O PHE A 35 -8.168 -17.093 -12.771 1.00 0.00 O ATOM 542 CB PHE A 35 -8.725 -15.902 -10.011 1.00 0.00 C ATOM 543 CG PHE A 35 -9.053 -16.285 -8.588 1.00 0.00 C ATOM 544 CD1 PHE A 35 -9.515 -17.575 -8.297 1.00 0.00 C ATOM 545 CD2 PHE A 35 -8.892 -15.352 -7.557 1.00 0.00 C ATOM 546 CE1 PHE A 35 -9.816 -17.930 -6.977 1.00 0.00 C ATOM 547 CE2 PHE A 35 -9.194 -15.707 -6.237 1.00 0.00 C ATOM 548 CZ PHE A 35 -9.656 -16.996 -5.947 1.00 0.00 C ATOM 0 H PHE A 35 -6.367 -15.318 -9.404 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.657 -17.757 -10.261 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.515 -14.834 -10.071 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.582 -16.096 -10.657 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -9.639 -18.296 -9.092 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.535 -14.358 -7.780 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -10.172 -18.925 -6.753 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.070 -14.986 -5.442 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.889 -17.270 -4.929 1.00 0.00 H new ATOM 558 N ILE A 36 -6.352 -15.819 -12.419 1.00 0.00 N ATOM 559 CA ILE A 36 -6.099 -15.605 -13.841 1.00 0.00 C ATOM 560 C ILE A 36 -4.925 -16.457 -14.309 1.00 0.00 C ATOM 561 O ILE A 36 -4.990 -17.686 -14.295 1.00 0.00 O ATOM 562 CB ILE A 36 -5.800 -14.129 -14.107 1.00 0.00 C ATOM 563 CG1 ILE A 36 -6.974 -13.277 -13.619 1.00 0.00 C ATOM 564 CG2 ILE A 36 -5.605 -13.908 -15.610 1.00 0.00 C ATOM 565 CD1 ILE A 36 -6.615 -11.796 -13.740 1.00 0.00 C ATOM 0 H ILE A 36 -5.684 -15.364 -11.797 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.991 -15.897 -14.396 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.892 -13.842 -13.576 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.865 -13.495 -14.208 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.209 -13.522 -12.583 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.392 -12.856 -15.798 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.771 -14.516 -15.962 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.513 -14.195 -16.141 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -7.451 -11.189 -13.392 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.735 -11.584 -13.132 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -6.402 -11.557 -14.782 1.00 0.00 H new ATOM 577 N ALA A 37 -3.856 -15.794 -14.730 1.00 0.00 N ATOM 578 CA ALA A 37 -2.673 -16.497 -15.210 1.00 0.00 C ATOM 579 C ALA A 37 -2.276 -17.602 -14.235 1.00 0.00 C ATOM 580 O ALA A 37 -2.696 -17.601 -13.078 1.00 0.00 O ATOM 581 CB ALA A 37 -1.509 -15.518 -15.375 1.00 0.00 C ATOM 0 H ALA A 37 -3.783 -14.777 -14.749 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.908 -16.944 -16.176 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.631 -16.054 -15.734 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.782 -14.746 -16.094 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.284 -15.055 -14.414 1.00 0.00 H new ATOM 587 N PRO A 38 -1.477 -18.539 -14.681 1.00 0.00 N ATOM 588 CA PRO A 38 -1.013 -19.672 -13.836 1.00 0.00 C ATOM 589 C PRO A 38 -0.686 -19.234 -12.410 1.00 0.00 C ATOM 590 O PRO A 38 -0.485 -18.048 -12.144 1.00 0.00 O ATOM 591 CB PRO A 38 0.241 -20.164 -14.558 1.00 0.00 C ATOM 592 CG PRO A 38 0.063 -19.782 -15.992 1.00 0.00 C ATOM 593 CD PRO A 38 -0.927 -18.616 -16.041 1.00 0.00 C ATOM 0 HA PRO A 38 -1.778 -20.441 -13.723 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.138 -19.706 -14.140 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.355 -21.243 -14.452 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.017 -19.493 -16.432 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.312 -20.627 -16.570 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.431 -17.687 -16.321 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.712 -18.793 -16.776 1.00 0.00 H new ATOM 601 N ARG A 39 -0.636 -20.198 -11.497 1.00 0.00 N ATOM 602 CA ARG A 39 -0.334 -19.901 -10.101 1.00 0.00 C ATOM 603 C ARG A 39 1.111 -19.447 -9.948 1.00 0.00 C ATOM 604 O ARG A 39 2.041 -20.154 -10.341 1.00 0.00 O ATOM 605 CB ARG A 39 -0.572 -21.143 -9.239 1.00 0.00 C ATOM 606 CG ARG A 39 -2.065 -21.272 -8.932 1.00 0.00 C ATOM 607 CD ARG A 39 -2.323 -22.592 -8.205 1.00 0.00 C ATOM 608 NE ARG A 39 -3.300 -22.400 -7.140 1.00 0.00 N ATOM 609 CZ ARG A 39 -4.587 -22.213 -7.413 1.00 0.00 C ATOM 610 NH1 ARG A 39 -4.996 -22.199 -8.652 1.00 0.00 N ATOM 611 NH2 ARG A 39 -5.442 -22.042 -6.442 1.00 0.00 N ATOM 0 H ARG A 39 -0.799 -21.185 -11.696 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.992 -19.097 -9.772 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.219 -22.033 -9.759 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.004 -21.069 -8.312 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.394 -20.435 -8.316 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.642 -21.234 -9.856 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.686 -23.339 -8.911 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.391 -22.974 -7.788 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.990 -22.409 -6.168 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.328 -22.332 -9.411 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.984 -22.055 -8.861 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.122 -22.052 -5.473 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.430 -21.898 -6.652 1.00 0.00 H new ATOM 625 N GLU A 40 1.293 -18.258 -9.384 1.00 0.00 N ATOM 626 CA GLU A 40 2.628 -17.715 -9.197 1.00 0.00 C ATOM 627 C GLU A 40 3.529 -18.730 -8.492 1.00 0.00 C ATOM 628 O GLU A 40 3.053 -19.569 -7.726 1.00 0.00 O ATOM 629 CB GLU A 40 2.562 -16.431 -8.367 1.00 0.00 C ATOM 630 CG GLU A 40 2.290 -15.239 -9.288 1.00 0.00 C ATOM 631 CD GLU A 40 3.607 -14.617 -9.743 1.00 0.00 C ATOM 632 OE1 GLU A 40 4.172 -13.852 -8.979 1.00 0.00 O ATOM 633 OE2 GLU A 40 4.028 -14.913 -10.849 1.00 0.00 O ATOM 0 H GLU A 40 0.538 -17.658 -9.052 1.00 0.00 H new ATOM 0 HA GLU A 40 3.046 -17.492 -10.179 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.775 -16.511 -7.617 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.500 -16.283 -7.831 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.713 -15.563 -10.154 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.689 -14.495 -8.765 1.00 0.00 H new ATOM 640 N PRO A 41 4.817 -18.666 -8.729 1.00 0.00 N ATOM 641 CA PRO A 41 5.799 -19.588 -8.098 1.00 0.00 C ATOM 642 C PRO A 41 5.461 -19.884 -6.639 1.00 0.00 C ATOM 643 O PRO A 41 5.569 -21.024 -6.185 1.00 0.00 O ATOM 644 CB PRO A 41 7.121 -18.829 -8.210 1.00 0.00 C ATOM 645 CG PRO A 41 6.972 -17.902 -9.374 1.00 0.00 C ATOM 646 CD PRO A 41 5.479 -17.706 -9.624 1.00 0.00 C ATOM 0 HA PRO A 41 5.817 -20.564 -8.583 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.330 -18.275 -7.295 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.953 -19.516 -8.364 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.453 -16.946 -9.166 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.456 -18.317 -10.258 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.172 -16.684 -9.403 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.224 -17.897 -10.666 1.00 0.00 H new ATOM 654 N GLY A 42 5.051 -18.852 -5.910 1.00 0.00 N ATOM 655 CA GLY A 42 4.701 -19.013 -4.503 1.00 0.00 C ATOM 656 C GLY A 42 5.828 -18.525 -3.601 1.00 0.00 C ATOM 657 O GLY A 42 5.585 -17.998 -2.515 1.00 0.00 O ATOM 0 H GLY A 42 4.953 -17.901 -6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.789 -18.457 -4.285 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.492 -20.062 -4.294 1.00 0.00 H new ATOM 661 N ALA A 43 7.064 -18.702 -4.058 1.00 0.00 N ATOM 662 CA ALA A 43 8.224 -18.275 -3.283 1.00 0.00 C ATOM 663 C ALA A 43 8.764 -16.951 -3.814 1.00 0.00 C ATOM 664 O ALA A 43 8.146 -15.901 -3.636 1.00 0.00 O ATOM 665 CB ALA A 43 9.319 -19.341 -3.349 1.00 0.00 C ATOM 0 H ALA A 43 7.287 -19.135 -4.954 1.00 0.00 H new ATOM 0 HA ALA A 43 7.915 -18.138 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 43 10.181 -19.014 -2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.940 -20.278 -2.940 1.00 0.00 H new ATOM 0 HB3 ALA A 43 9.617 -19.492 -4.386 1.00 0.00 H new ATOM 671 N VAL A 44 9.921 -17.007 -4.466 1.00 0.00 N ATOM 672 CA VAL A 44 10.535 -15.806 -5.018 1.00 0.00 C ATOM 673 C VAL A 44 10.121 -15.615 -6.473 1.00 0.00 C ATOM 674 O VAL A 44 10.005 -16.580 -7.228 1.00 0.00 O ATOM 675 CB VAL A 44 12.058 -15.910 -4.926 1.00 0.00 C ATOM 676 CG1 VAL A 44 12.694 -14.645 -5.507 1.00 0.00 C ATOM 677 CG2 VAL A 44 12.475 -16.064 -3.461 1.00 0.00 C ATOM 0 H VAL A 44 10.449 -17.865 -4.624 1.00 0.00 H new ATOM 0 HA VAL A 44 10.195 -14.946 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 44 12.395 -16.779 -5.492 1.00 0.00 H new ATOM 0 HG11 VAL A 44 13.779 -14.720 -5.441 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.401 -14.537 -6.551 1.00 0.00 H new ATOM 0 HG13 VAL A 44 12.356 -13.776 -4.943 1.00 0.00 H new ATOM 0 HG21 VAL A 44 13.561 -16.138 -3.398 1.00 0.00 H new ATOM 0 HG22 VAL A 44 12.137 -15.197 -2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 44 12.025 -16.967 -3.048 1.00 0.00 H new ATOM 687 N SER A 45 9.901 -14.363 -6.860 1.00 0.00 N ATOM 688 CA SER A 45 9.501 -14.055 -8.227 1.00 0.00 C ATOM 689 C SER A 45 10.722 -13.960 -9.135 1.00 0.00 C ATOM 690 O SER A 45 11.834 -13.707 -8.671 1.00 0.00 O ATOM 691 CB SER A 45 8.734 -12.733 -8.262 1.00 0.00 C ATOM 692 OG SER A 45 9.448 -11.757 -7.516 1.00 0.00 O ATOM 0 H SER A 45 9.992 -13.550 -6.250 1.00 0.00 H new ATOM 0 HA SER A 45 8.857 -14.858 -8.586 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.608 -12.400 -9.292 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.736 -12.867 -7.846 1.00 0.00 H new ATOM 0 HG SER A 45 8.960 -10.907 -7.538 1.00 0.00 H new ATOM 698 N TYR A 46 10.509 -14.166 -10.431 1.00 0.00 N ATOM 699 CA TYR A 46 11.601 -14.102 -11.394 1.00 0.00 C ATOM 700 C TYR A 46 11.161 -13.361 -12.654 1.00 0.00 C ATOM 701 O TYR A 46 12.027 -12.947 -13.407 1.00 0.00 O ATOM 702 CB TYR A 46 12.056 -15.515 -11.764 1.00 0.00 C ATOM 703 CG TYR A 46 13.058 -15.443 -12.892 1.00 0.00 C ATOM 704 CD1 TYR A 46 14.303 -14.838 -12.684 1.00 0.00 C ATOM 705 CD2 TYR A 46 12.742 -15.981 -14.145 1.00 0.00 C ATOM 706 CE1 TYR A 46 15.232 -14.771 -13.728 1.00 0.00 C ATOM 707 CE2 TYR A 46 13.672 -15.915 -15.191 1.00 0.00 C ATOM 708 CZ TYR A 46 14.916 -15.309 -14.982 1.00 0.00 C ATOM 709 OH TYR A 46 15.833 -15.243 -16.012 1.00 0.00 O ATOM 710 OXT TYR A 46 9.964 -13.219 -12.845 1.00 0.00 O ATOM 0 H TYR A 46 9.597 -14.377 -10.836 1.00 0.00 H new ATOM 0 HA TYR A 46 12.431 -13.562 -10.938 1.00 0.00 H new ATOM 0 HB2 TYR A 46 12.502 -16.003 -10.898 1.00 0.00 H new ATOM 0 HB3 TYR A 46 11.199 -16.118 -12.063 1.00 0.00 H new ATOM 0 HD1 TYR A 46 14.547 -14.423 -11.717 1.00 0.00 H new ATOM 0 HD2 TYR A 46 11.781 -16.447 -14.306 1.00 0.00 H new ATOM 0 HE1 TYR A 46 16.193 -14.305 -13.567 1.00 0.00 H new ATOM 0 HE2 TYR A 46 13.429 -16.331 -16.157 1.00 0.00 H new ATOM 0 HH TYR A 46 15.456 -15.664 -16.813 1.00 0.00 H new TER 720 TYR A 46