USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 143:sc= -1.04 (180deg=-1.91!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 13 SER OG : rot -25:sc= -1.4! USER MOD Single : A 15 GLN : amide:sc= -0.264 K(o=-0.26,f=-3.3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -42:sc= 0.0492 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 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 USER MOD Single : A 40 LYS NZ :NH3+ -147:sc= -0.941 (180deg=-1.87!) USER MOD Single : A 43 LYS NZ :NH3+ 158:sc= -0.547 (180deg=-1.88!) USER MOD Single : A 44 LYS NZ :NH3+ -139:sc= -0.0279 (180deg=-0.131) USER MOD Single : A 46 THR OG1 : rot -106:sc= -0.73! USER MOD Single : A 47 SER OG : rot 87:sc= 0.822 USER MOD Single : A 48 LYS NZ :NH3+ 154:sc= -0.047 (180deg=-0.376) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.661 -2.912 30.120 1.00 0.00 N ATOM 2 CA ALA A 1 19.401 -2.183 29.803 1.00 0.00 C ATOM 3 C ALA A 1 19.268 -2.007 28.296 1.00 0.00 C ATOM 4 O ALA A 1 20.185 -1.519 27.636 1.00 0.00 O ATOM 5 CB ALA A 1 19.380 -0.810 30.485 1.00 0.00 C ATOM 0 H1 ALA A 1 20.745 -3.028 31.150 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.644 -3.848 29.666 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.474 -2.370 29.765 1.00 0.00 H new ATOM 0 HA ALA A 1 18.562 -2.771 30.177 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.451 -0.296 30.239 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.449 -0.939 31.565 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.226 -0.217 30.136 1.00 0.00 H new ATOM 13 N GLU A 2 18.123 -2.415 27.757 1.00 0.00 N ATOM 14 CA GLU A 2 17.866 -2.312 26.328 1.00 0.00 C ATOM 15 C GLU A 2 17.742 -0.854 25.904 1.00 0.00 C ATOM 16 O GLU A 2 16.684 -0.419 25.449 1.00 0.00 O ATOM 17 CB GLU A 2 16.587 -3.065 25.974 1.00 0.00 C ATOM 18 CG GLU A 2 15.409 -2.584 26.818 1.00 0.00 C ATOM 19 CD GLU A 2 14.596 -3.773 27.314 1.00 0.00 C ATOM 20 OE1 GLU A 2 15.186 -4.854 27.521 1.00 0.00 O ATOM 21 OE2 GLU A 2 13.369 -3.621 27.494 1.00 0.00 O ATOM 0 H GLU A 2 17.356 -2.822 28.293 1.00 0.00 H new ATOM 0 HA GLU A 2 18.706 -2.756 25.795 1.00 0.00 H new ATOM 0 HB2 GLU A 2 16.361 -2.925 24.917 1.00 0.00 H new ATOM 0 HB3 GLU A 2 16.736 -4.133 26.130 1.00 0.00 H new ATOM 0 HG2 GLU A 2 15.773 -2.004 27.666 1.00 0.00 H new ATOM 0 HG3 GLU A 2 14.776 -1.922 26.227 1.00 0.00 H new ATOM 28 N GLY A 3 18.828 -0.102 26.053 1.00 0.00 N ATOM 29 CA GLY A 3 18.844 1.303 25.684 1.00 0.00 C ATOM 30 C GLY A 3 19.640 1.513 24.403 1.00 0.00 C ATOM 31 O GLY A 3 20.856 1.324 24.379 1.00 0.00 O ATOM 0 H GLY A 3 19.711 -0.448 26.429 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.823 1.660 25.547 1.00 0.00 H new ATOM 0 HA3 GLY A 3 19.281 1.891 26.491 1.00 0.00 H new ATOM 35 N ASP A 4 18.948 1.902 23.337 1.00 0.00 N ATOM 36 CA ASP A 4 19.595 2.134 22.050 1.00 0.00 C ATOM 37 C ASP A 4 19.595 3.619 21.700 1.00 0.00 C ATOM 38 O ASP A 4 19.779 3.989 20.540 1.00 0.00 O ATOM 39 CB ASP A 4 18.878 1.345 20.959 1.00 0.00 C ATOM 40 CG ASP A 4 19.870 0.907 19.891 1.00 0.00 C ATOM 41 OD1 ASP A 4 21.074 0.798 20.206 1.00 0.00 O ATOM 42 OD2 ASP A 4 19.443 0.674 18.741 1.00 0.00 O ATOM 0 H ASP A 4 17.941 2.063 23.338 1.00 0.00 H new ATOM 0 HA ASP A 4 20.629 1.798 22.121 1.00 0.00 H new ATOM 0 HB2 ASP A 4 18.390 0.472 21.392 1.00 0.00 H new ATOM 0 HB3 ASP A 4 18.096 1.958 20.510 1.00 0.00 H new ATOM 47 N ASP A 5 19.393 4.471 22.704 1.00 0.00 N ATOM 48 CA ASP A 5 19.376 5.917 22.492 1.00 0.00 C ATOM 49 C ASP A 5 18.491 6.276 21.302 1.00 0.00 C ATOM 50 O ASP A 5 18.942 6.264 20.157 1.00 0.00 O ATOM 51 CB ASP A 5 20.796 6.419 22.251 1.00 0.00 C ATOM 52 CG ASP A 5 20.915 7.885 22.646 1.00 0.00 C ATOM 53 OD1 ASP A 5 20.270 8.732 21.991 1.00 0.00 O ATOM 54 OD2 ASP A 5 21.653 8.185 23.608 1.00 0.00 O ATOM 0 H ASP A 5 19.239 4.185 23.671 1.00 0.00 H new ATOM 0 HA ASP A 5 18.968 6.395 23.383 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.502 5.822 22.828 1.00 0.00 H new ATOM 0 HB3 ASP A 5 21.058 6.296 21.200 1.00 0.00 H new ATOM 59 N PRO A 6 17.213 6.601 21.558 1.00 0.00 N ATOM 60 CA PRO A 6 16.259 6.964 20.508 1.00 0.00 C ATOM 61 C PRO A 6 16.312 8.450 20.160 1.00 0.00 C ATOM 62 O PRO A 6 15.412 8.972 19.501 1.00 0.00 O ATOM 63 CB PRO A 6 14.911 6.606 21.116 1.00 0.00 C ATOM 64 CG PRO A 6 15.101 6.658 22.603 1.00 0.00 C ATOM 65 CD PRO A 6 16.588 6.640 22.887 1.00 0.00 C ATOM 0 HA PRO A 6 16.470 6.448 19.571 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.140 7.307 20.796 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.591 5.614 20.798 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.646 7.559 23.014 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.612 5.808 23.079 1.00 0.00 H new ATOM 0 HD2 PRO A 6 16.897 7.524 23.446 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.868 5.772 23.484 1.00 0.00 H new ATOM 73 N ALA A 7 17.364 9.129 20.607 1.00 0.00 N ATOM 74 CA ALA A 7 17.520 10.555 20.341 1.00 0.00 C ATOM 75 C ALA A 7 18.213 10.783 19.000 1.00 0.00 C ATOM 76 O ALA A 7 17.553 10.973 17.979 1.00 0.00 O ATOM 77 CB ALA A 7 18.318 11.209 21.466 1.00 0.00 C ATOM 0 H ALA A 7 18.119 8.716 21.154 1.00 0.00 H new ATOM 0 HA ALA A 7 16.530 11.010 20.294 1.00 0.00 H new ATOM 0 HB1 ALA A 7 18.431 12.274 21.261 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.791 11.075 22.411 1.00 0.00 H new ATOM 0 HB3 ALA A 7 19.303 10.746 21.531 1.00 0.00 H new ATOM 83 N LYS A 8 19.545 10.774 19.007 1.00 0.00 N ATOM 84 CA LYS A 8 20.319 10.990 17.796 1.00 0.00 C ATOM 85 C LYS A 8 20.456 9.696 17.002 1.00 0.00 C ATOM 86 O LYS A 8 20.451 9.710 15.771 1.00 0.00 O ATOM 87 CB LYS A 8 21.695 11.525 18.172 1.00 0.00 C ATOM 88 CG LYS A 8 22.510 10.483 18.940 1.00 0.00 C ATOM 89 CD LYS A 8 23.716 11.114 19.657 1.00 0.00 C ATOM 90 CE LYS A 8 23.353 12.407 20.399 1.00 0.00 C ATOM 91 NZ LYS A 8 22.066 12.266 21.140 1.00 0.00 N ATOM 0 H LYS A 8 20.108 10.618 19.843 1.00 0.00 H new ATOM 0 HA LYS A 8 19.802 11.716 17.168 1.00 0.00 H new ATOM 0 HB2 LYS A 8 22.233 11.816 17.270 1.00 0.00 H new ATOM 0 HB3 LYS A 8 21.584 12.423 18.780 1.00 0.00 H new ATOM 0 HG2 LYS A 8 21.871 9.989 19.671 1.00 0.00 H new ATOM 0 HG3 LYS A 8 22.859 9.714 18.250 1.00 0.00 H new ATOM 0 HD2 LYS A 8 24.128 10.396 20.366 1.00 0.00 H new ATOM 0 HD3 LYS A 8 24.497 11.326 18.927 1.00 0.00 H new ATOM 0 HE2 LYS A 8 24.150 12.664 21.097 1.00 0.00 H new ATOM 0 HE3 LYS A 8 23.276 13.228 19.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 22.126 12.781 22.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.291 12.659 20.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.882 11.260 21.328 1.00 0.00 H new ATOM 105 N ALA A 9 20.581 8.579 17.711 1.00 0.00 N ATOM 106 CA ALA A 9 20.722 7.275 17.069 1.00 0.00 C ATOM 107 C ALA A 9 19.621 7.061 16.038 1.00 0.00 C ATOM 108 O ALA A 9 19.894 6.905 14.848 1.00 0.00 O ATOM 109 CB ALA A 9 20.669 6.168 18.117 1.00 0.00 C ATOM 0 H ALA A 9 20.588 8.550 18.731 1.00 0.00 H new ATOM 0 HA ALA A 9 21.686 7.245 16.561 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.775 5.199 17.629 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.480 6.305 18.832 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.714 6.208 18.640 1.00 0.00 H new ATOM 115 N ALA A 10 18.375 7.046 16.503 1.00 0.00 N ATOM 116 CA ALA A 10 17.223 6.842 15.625 1.00 0.00 C ATOM 117 C ALA A 10 17.327 7.711 14.377 1.00 0.00 C ATOM 118 O ALA A 10 17.108 7.239 13.262 1.00 0.00 O ATOM 119 CB ALA A 10 15.935 7.165 16.376 1.00 0.00 C ATOM 0 H ALA A 10 18.135 7.173 17.486 1.00 0.00 H new ATOM 0 HA ALA A 10 17.210 5.797 15.315 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.081 7.011 15.717 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.846 6.511 17.244 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.957 8.204 16.705 1.00 0.00 H new ATOM 125 N PHE A 11 17.661 8.981 14.570 1.00 0.00 N ATOM 126 CA PHE A 11 17.791 9.915 13.457 1.00 0.00 C ATOM 127 C PHE A 11 18.918 9.483 12.527 1.00 0.00 C ATOM 128 O PHE A 11 18.799 9.580 11.305 1.00 0.00 O ATOM 129 CB PHE A 11 18.060 11.320 13.984 1.00 0.00 C ATOM 130 CG PHE A 11 17.808 12.395 12.943 1.00 0.00 C ATOM 131 CD1 PHE A 11 18.761 12.652 11.962 1.00 0.00 C ATOM 132 CD2 PHE A 11 16.625 13.130 12.960 1.00 0.00 C ATOM 133 CE1 PHE A 11 18.531 13.632 11.011 1.00 0.00 C ATOM 134 CE2 PHE A 11 16.403 14.109 12.004 1.00 0.00 C ATOM 135 CZ PHE A 11 17.355 14.360 11.032 1.00 0.00 C ATOM 0 H PHE A 11 17.847 9.388 15.486 1.00 0.00 H new ATOM 0 HA PHE A 11 16.857 9.917 12.894 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.427 11.505 14.852 1.00 0.00 H new ATOM 0 HB3 PHE A 11 19.094 11.384 14.324 1.00 0.00 H new ATOM 0 HD1 PHE A 11 19.681 12.087 11.942 1.00 0.00 H new ATOM 0 HD2 PHE A 11 15.880 12.937 13.718 1.00 0.00 H new ATOM 0 HE1 PHE A 11 19.272 13.829 10.250 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.485 14.677 12.018 1.00 0.00 H new ATOM 0 HZ PHE A 11 17.180 15.124 10.289 1.00 0.00 H new ATOM 145 N ASN A 12 20.011 9.006 13.112 1.00 0.00 N ATOM 146 CA ASN A 12 21.163 8.557 12.334 1.00 0.00 C ATOM 147 C ASN A 12 20.862 7.224 11.658 1.00 0.00 C ATOM 148 O ASN A 12 21.436 6.900 10.618 1.00 0.00 O ATOM 149 CB ASN A 12 22.393 8.419 13.233 1.00 0.00 C ATOM 150 CG ASN A 12 23.347 9.585 13.007 1.00 0.00 C ATOM 151 OD1 ASN A 12 22.935 10.745 12.999 1.00 0.00 O ATOM 152 ND2 ASN A 12 24.626 9.277 12.822 1.00 0.00 N ATOM 0 H ASN A 12 20.125 8.920 14.122 1.00 0.00 H new ATOM 0 HA ASN A 12 21.369 9.303 11.566 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.086 8.389 14.278 1.00 0.00 H new ATOM 0 HB3 ASN A 12 22.902 7.478 13.023 1.00 0.00 H new ATOM 0 HD21 ASN A 12 25.311 10.016 12.665 1.00 0.00 H new ATOM 0 HD22 ASN A 12 24.923 8.301 12.837 1.00 0.00 H new ATOM 159 N SER A 13 19.959 6.454 12.256 1.00 0.00 N ATOM 160 CA SER A 13 19.577 5.153 11.718 1.00 0.00 C ATOM 161 C SER A 13 18.978 5.291 10.325 1.00 0.00 C ATOM 162 O SER A 13 18.939 4.326 9.561 1.00 0.00 O ATOM 163 CB SER A 13 18.554 4.501 12.633 1.00 0.00 C ATOM 164 OG SER A 13 18.674 5.004 13.953 1.00 0.00 O ATOM 0 H SER A 13 19.476 6.710 13.117 1.00 0.00 H new ATOM 0 HA SER A 13 20.474 4.536 11.655 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.549 4.689 12.256 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.696 3.420 12.635 1.00 0.00 H new ATOM 0 HG SER A 13 19.586 5.334 14.096 1.00 0.00 H new ATOM 170 N LEU A 14 18.502 6.487 9.999 1.00 0.00 N ATOM 171 CA LEU A 14 17.895 6.727 8.693 1.00 0.00 C ATOM 172 C LEU A 14 18.968 7.038 7.662 1.00 0.00 C ATOM 173 O LEU A 14 18.925 6.550 6.533 1.00 0.00 O ATOM 174 CB LEU A 14 16.910 7.896 8.741 1.00 0.00 C ATOM 175 CG LEU A 14 16.238 8.043 10.113 1.00 0.00 C ATOM 176 CD1 LEU A 14 15.280 9.237 10.124 1.00 0.00 C ATOM 177 CD2 LEU A 14 15.493 6.760 10.494 1.00 0.00 C ATOM 0 H LEU A 14 18.523 7.300 10.614 1.00 0.00 H new ATOM 0 HA LEU A 14 17.357 5.821 8.414 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.435 8.819 8.496 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.144 7.753 7.979 1.00 0.00 H new ATOM 0 HG LEU A 14 17.019 8.221 10.852 1.00 0.00 H new ATOM 0 HD11 LEU A 14 14.815 9.322 11.106 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.834 10.150 9.905 1.00 0.00 H new ATOM 0 HD13 LEU A 14 14.508 9.091 9.369 1.00 0.00 H new ATOM 0 HD21 LEU A 14 15.025 6.887 11.470 1.00 0.00 H new ATOM 0 HD22 LEU A 14 14.726 6.549 9.748 1.00 0.00 H new ATOM 0 HD23 LEU A 14 16.197 5.929 10.535 1.00 0.00 H new ATOM 189 N GLN A 15 19.923 7.868 8.061 1.00 0.00 N ATOM 190 CA GLN A 15 21.011 8.276 7.185 1.00 0.00 C ATOM 191 C GLN A 15 21.955 7.113 6.915 1.00 0.00 C ATOM 192 O GLN A 15 22.641 7.080 5.893 1.00 0.00 O ATOM 193 CB GLN A 15 21.766 9.424 7.836 1.00 0.00 C ATOM 194 CG GLN A 15 22.851 9.968 6.915 1.00 0.00 C ATOM 195 CD GLN A 15 22.248 10.936 5.906 1.00 0.00 C ATOM 196 OE1 GLN A 15 21.056 10.872 5.605 1.00 0.00 O ATOM 197 NE2 GLN A 15 23.073 11.836 5.382 1.00 0.00 N ATOM 0 H GLN A 15 19.965 8.275 8.995 1.00 0.00 H new ATOM 0 HA GLN A 15 20.598 8.600 6.230 1.00 0.00 H new ATOM 0 HB2 GLN A 15 21.069 10.222 8.091 1.00 0.00 H new ATOM 0 HB3 GLN A 15 22.215 9.084 8.769 1.00 0.00 H new ATOM 0 HG2 GLN A 15 23.617 10.474 7.503 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.341 9.146 6.393 1.00 0.00 H new ATOM 0 HE21 GLN A 15 24.054 11.852 5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 15 22.725 12.511 4.701 1.00 0.00 H new ATOM 206 N ALA A 16 21.986 6.161 7.838 1.00 0.00 N ATOM 207 CA ALA A 16 22.848 4.988 7.704 1.00 0.00 C ATOM 208 C ALA A 16 22.307 4.015 6.654 1.00 0.00 C ATOM 209 O ALA A 16 22.929 2.988 6.380 1.00 0.00 O ATOM 210 CB ALA A 16 22.973 4.277 9.048 1.00 0.00 C ATOM 0 H ALA A 16 21.425 6.176 8.689 1.00 0.00 H new ATOM 0 HA ALA A 16 23.830 5.329 7.377 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.617 3.404 8.939 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.405 4.958 9.781 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.986 3.960 9.385 1.00 0.00 H new ATOM 216 N SER A 17 21.155 4.334 6.063 1.00 0.00 N ATOM 217 CA SER A 17 20.554 3.478 5.044 1.00 0.00 C ATOM 218 C SER A 17 20.991 3.926 3.655 1.00 0.00 C ATOM 219 O SER A 17 20.188 3.970 2.723 1.00 0.00 O ATOM 220 CB SER A 17 19.035 3.527 5.153 1.00 0.00 C ATOM 221 OG SER A 17 18.464 2.332 4.637 1.00 0.00 O ATOM 0 H SER A 17 20.622 5.178 6.273 1.00 0.00 H new ATOM 0 HA SER A 17 20.889 2.453 5.204 1.00 0.00 H new ATOM 0 HB2 SER A 17 18.743 3.657 6.195 1.00 0.00 H new ATOM 0 HB3 SER A 17 18.652 4.387 4.604 1.00 0.00 H new ATOM 0 HG SER A 17 17.488 2.376 4.714 1.00 0.00 H new ATOM 227 N ALA A 18 22.272 4.250 3.525 1.00 0.00 N ATOM 228 CA ALA A 18 22.835 4.689 2.256 1.00 0.00 C ATOM 229 C ALA A 18 23.567 3.534 1.596 1.00 0.00 C ATOM 230 O ALA A 18 24.794 3.522 1.508 1.00 0.00 O ATOM 231 CB ALA A 18 23.791 5.853 2.483 1.00 0.00 C ATOM 0 H ALA A 18 22.945 4.216 4.291 1.00 0.00 H new ATOM 0 HA ALA A 18 22.028 5.021 1.602 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.207 6.174 1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.252 6.682 2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.599 5.537 3.143 1.00 0.00 H new ATOM 237 N THR A 19 22.796 2.556 1.147 1.00 0.00 N ATOM 238 CA THR A 19 23.349 1.367 0.501 1.00 0.00 C ATOM 239 C THR A 19 24.031 1.703 -0.829 1.00 0.00 C ATOM 240 O THR A 19 24.666 0.840 -1.435 1.00 0.00 O ATOM 241 CB THR A 19 22.253 0.308 0.307 1.00 0.00 C ATOM 242 OG1 THR A 19 22.846 -0.974 0.174 1.00 0.00 O ATOM 243 CG2 THR A 19 21.368 0.597 -0.912 1.00 0.00 C ATOM 0 H THR A 19 21.778 2.559 1.217 1.00 0.00 H new ATOM 0 HA THR A 19 24.117 0.959 1.158 1.00 0.00 H new ATOM 0 HB THR A 19 21.612 0.338 1.188 1.00 0.00 H new ATOM 0 HG1 THR A 19 23.640 -0.910 -0.397 1.00 0.00 H new ATOM 0 HG21 THR A 19 20.610 -0.181 -1.004 1.00 0.00 H new ATOM 0 HG22 THR A 19 20.882 1.565 -0.787 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.982 0.613 -1.812 1.00 0.00 H new ATOM 251 N GLU A 20 23.913 2.951 -1.281 1.00 0.00 N ATOM 252 CA GLU A 20 24.533 3.370 -2.531 1.00 0.00 C ATOM 253 C GLU A 20 25.950 3.887 -2.291 1.00 0.00 C ATOM 254 O GLU A 20 26.692 4.144 -3.238 1.00 0.00 O ATOM 255 CB GLU A 20 23.682 4.457 -3.185 1.00 0.00 C ATOM 256 CG GLU A 20 23.189 4.046 -4.573 1.00 0.00 C ATOM 257 CD GLU A 20 24.342 3.519 -5.421 1.00 0.00 C ATOM 258 OE1 GLU A 20 25.164 4.337 -5.882 1.00 0.00 O ATOM 259 OE2 GLU A 20 24.418 2.289 -5.622 1.00 0.00 O ATOM 0 H GLU A 20 23.395 3.686 -0.799 1.00 0.00 H new ATOM 0 HA GLU A 20 24.595 2.508 -3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 20 22.826 4.679 -2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.266 5.374 -3.265 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.420 3.279 -4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 20 22.728 4.900 -5.068 1.00 0.00 H new ATOM 266 N TYR A 21 26.320 4.039 -1.025 1.00 0.00 N ATOM 267 CA TYR A 21 27.649 4.527 -0.664 1.00 0.00 C ATOM 268 C TYR A 21 28.479 3.431 0.009 1.00 0.00 C ATOM 269 O TYR A 21 29.690 3.578 0.169 1.00 0.00 O ATOM 270 CB TYR A 21 27.522 5.723 0.274 1.00 0.00 C ATOM 271 CG TYR A 21 27.346 7.034 -0.462 1.00 0.00 C ATOM 272 CD1 TYR A 21 28.455 7.727 -0.923 1.00 0.00 C ATOM 273 CD2 TYR A 21 26.076 7.548 -0.676 1.00 0.00 C ATOM 274 CE1 TYR A 21 28.292 8.928 -1.595 1.00 0.00 C ATOM 275 CE2 TYR A 21 25.918 8.749 -1.348 1.00 0.00 C ATOM 276 CZ TYR A 21 27.025 9.433 -1.804 1.00 0.00 C ATOM 277 OH TYR A 21 26.865 10.625 -2.471 1.00 0.00 O ATOM 0 H TYR A 21 25.718 3.831 -0.228 1.00 0.00 H new ATOM 0 HA TYR A 21 28.159 4.828 -1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 21 26.672 5.568 0.938 1.00 0.00 H new ATOM 0 HB3 TYR A 21 28.411 5.781 0.902 1.00 0.00 H new ATOM 0 HD1 TYR A 21 29.446 7.331 -0.758 1.00 0.00 H new ATOM 0 HD2 TYR A 21 25.209 7.012 -0.319 1.00 0.00 H new ATOM 0 HE1 TYR A 21 29.155 9.468 -1.955 1.00 0.00 H new ATOM 0 HE2 TYR A 21 24.929 9.149 -1.515 1.00 0.00 H new ATOM 0 HH TYR A 21 25.911 10.838 -2.535 1.00 0.00 H new ATOM 287 N ILE A 22 27.831 2.332 0.400 1.00 0.00 N ATOM 288 CA ILE A 22 28.527 1.221 1.047 1.00 0.00 C ATOM 289 C ILE A 22 28.982 0.219 -0.002 1.00 0.00 C ATOM 290 O ILE A 22 28.361 -0.826 -0.195 1.00 0.00 O ATOM 291 CB ILE A 22 27.607 0.526 2.047 1.00 0.00 C ATOM 292 CG1 ILE A 22 27.104 1.510 3.144 1.00 0.00 C ATOM 293 CG2 ILE A 22 28.299 -0.699 2.671 1.00 0.00 C ATOM 294 CD1 ILE A 22 28.037 1.586 4.360 1.00 0.00 C ATOM 0 H ILE A 22 26.828 2.189 0.280 1.00 0.00 H new ATOM 0 HA ILE A 22 29.394 1.615 1.578 1.00 0.00 H new ATOM 0 HB ILE A 22 26.731 0.176 1.501 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.000 2.505 2.711 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.112 1.201 3.474 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.623 -1.177 3.380 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.562 -1.408 1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.203 -0.381 3.190 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.630 2.288 5.087 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.121 0.600 4.816 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.023 1.924 4.041 1.00 0.00 H new ATOM 306 N GLY A 23 30.063 0.551 -0.677 1.00 0.00 N ATOM 307 CA GLY A 23 30.618 -0.307 -1.717 1.00 0.00 C ATOM 308 C GLY A 23 31.814 0.360 -2.382 1.00 0.00 C ATOM 309 O GLY A 23 32.918 -0.183 -2.387 1.00 0.00 O ATOM 0 H GLY A 23 30.582 1.416 -0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.921 -1.261 -1.285 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.854 -0.523 -2.464 1.00 0.00 H new ATOM 313 N TYR A 24 31.585 1.543 -2.941 1.00 0.00 N ATOM 314 CA TYR A 24 32.642 2.292 -3.611 1.00 0.00 C ATOM 315 C TYR A 24 33.662 2.793 -2.595 1.00 0.00 C ATOM 316 O TYR A 24 34.827 3.011 -2.928 1.00 0.00 O ATOM 317 CB TYR A 24 32.040 3.469 -4.372 1.00 0.00 C ATOM 318 CG TYR A 24 30.807 3.080 -5.164 1.00 0.00 C ATOM 319 CD1 TYR A 24 30.943 2.328 -6.323 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.538 3.465 -4.742 1.00 0.00 C ATOM 321 CE1 TYR A 24 29.823 1.966 -7.053 1.00 0.00 C ATOM 322 CE2 TYR A 24 28.423 3.098 -5.477 1.00 0.00 C ATOM 323 CZ TYR A 24 28.571 2.352 -6.627 1.00 0.00 C ATOM 324 OH TYR A 24 27.460 1.991 -7.354 1.00 0.00 O ATOM 0 H TYR A 24 30.675 2.005 -2.943 1.00 0.00 H new ATOM 0 HA TYR A 24 33.148 1.632 -4.316 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.781 4.259 -3.667 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.788 3.880 -5.050 1.00 0.00 H new ATOM 0 HD1 TYR A 24 31.924 2.025 -6.656 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.423 4.050 -3.841 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.931 1.382 -7.955 1.00 0.00 H new ATOM 0 HE2 TYR A 24 27.438 3.396 -5.149 1.00 0.00 H new ATOM 0 HH TYR A 24 26.655 2.341 -6.918 1.00 0.00 H new ATOM 334 N ALA A 25 33.218 2.971 -1.355 1.00 0.00 N ATOM 335 CA ALA A 25 34.093 3.445 -0.287 1.00 0.00 C ATOM 336 C ALA A 25 35.118 2.378 0.074 1.00 0.00 C ATOM 337 O ALA A 25 36.242 2.692 0.463 1.00 0.00 O ATOM 338 CB ALA A 25 33.266 3.808 0.942 1.00 0.00 C ATOM 0 H ALA A 25 32.257 2.794 -1.064 1.00 0.00 H new ATOM 0 HA ALA A 25 34.621 4.332 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 25 33.927 4.161 1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 25 32.557 4.595 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 25 32.723 2.929 1.288 1.00 0.00 H new ATOM 344 N TRP A 26 34.727 1.114 -0.061 1.00 0.00 N ATOM 345 CA TRP A 26 35.618 0.001 0.248 1.00 0.00 C ATOM 346 C TRP A 26 36.774 -0.025 -0.741 1.00 0.00 C ATOM 347 O TRP A 26 37.923 -0.259 -0.365 1.00 0.00 O ATOM 348 CB TRP A 26 34.857 -1.321 0.194 1.00 0.00 C ATOM 349 CG TRP A 26 34.678 -1.939 1.547 1.00 0.00 C ATOM 350 CD1 TRP A 26 33.627 -1.748 2.401 1.00 0.00 C ATOM 351 CD2 TRP A 26 35.577 -2.853 2.209 1.00 0.00 C ATOM 352 NE1 TRP A 26 33.836 -2.489 3.530 1.00 0.00 N ATOM 353 CE2 TRP A 26 35.010 -3.172 3.449 1.00 0.00 C ATOM 354 CE3 TRP A 26 36.803 -3.429 1.872 1.00 0.00 C ATOM 355 CZ2 TRP A 26 35.625 -4.036 4.340 1.00 0.00 C ATOM 356 CZ3 TRP A 26 37.426 -4.295 2.760 1.00 0.00 C ATOM 357 CH2 TRP A 26 36.842 -4.596 3.984 1.00 0.00 C ATOM 0 H TRP A 26 33.800 0.835 -0.382 1.00 0.00 H new ATOM 0 HA TRP A 26 36.011 0.136 1.256 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.879 -1.155 -0.258 1.00 0.00 H new ATOM 0 HB3 TRP A 26 35.392 -2.018 -0.452 1.00 0.00 H new ATOM 0 HD1 TRP A 26 32.772 -1.115 2.214 1.00 0.00 H new ATOM 0 HE1 TRP A 26 33.198 -2.525 4.325 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.266 -3.201 0.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 35.167 -4.268 5.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.374 -4.739 2.497 1.00 0.00 H new ATOM 0 HH2 TRP A 26 37.340 -5.272 4.664 1.00 0.00 H new ATOM 368 N ALA A 27 36.463 0.223 -2.009 1.00 0.00 N ATOM 369 CA ALA A 27 37.475 0.236 -3.058 1.00 0.00 C ATOM 370 C ALA A 27 38.489 1.340 -2.788 1.00 0.00 C ATOM 371 O ALA A 27 39.681 1.182 -3.051 1.00 0.00 O ATOM 372 CB ALA A 27 36.815 0.451 -4.418 1.00 0.00 C ATOM 0 H ALA A 27 35.516 0.418 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 27 37.991 -0.724 -3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 27 37.579 0.459 -5.196 1.00 0.00 H new ATOM 0 HB2 ALA A 27 36.109 -0.356 -4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 27 36.286 1.404 -4.419 1.00 0.00 H new ATOM 378 N MET A 28 38.006 2.459 -2.255 1.00 0.00 N ATOM 379 CA MET A 28 38.849 3.590 -1.939 1.00 0.00 C ATOM 380 C MET A 28 39.813 3.238 -0.814 1.00 0.00 C ATOM 381 O MET A 28 40.969 3.662 -0.817 1.00 0.00 O ATOM 382 CB MET A 28 37.959 4.746 -1.523 1.00 0.00 C ATOM 383 CG MET A 28 38.645 6.086 -1.717 1.00 0.00 C ATOM 384 SD MET A 28 39.158 6.372 -3.419 1.00 0.00 S ATOM 385 CE MET A 28 38.404 7.976 -3.734 1.00 0.00 C ATOM 0 H MET A 28 37.020 2.599 -2.033 1.00 0.00 H new ATOM 0 HA MET A 28 39.439 3.867 -2.813 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.037 4.722 -2.105 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.678 4.630 -0.476 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.968 6.883 -1.408 1.00 0.00 H new ATOM 0 HG3 MET A 28 39.518 6.139 -1.066 1.00 0.00 H new ATOM 0 HE1 MET A 28 38.632 8.291 -4.752 1.00 0.00 H new ATOM 0 HE2 MET A 28 37.324 7.901 -3.611 1.00 0.00 H new ATOM 0 HE3 MET A 28 38.799 8.708 -3.030 1.00 0.00 H new ATOM 395 N VAL A 29 39.331 2.457 0.148 1.00 0.00 N ATOM 396 CA VAL A 29 40.144 2.041 1.281 1.00 0.00 C ATOM 397 C VAL A 29 41.362 1.264 0.793 1.00 0.00 C ATOM 398 O VAL A 29 42.481 1.494 1.252 1.00 0.00 O ATOM 399 CB VAL A 29 39.300 1.182 2.225 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.161 0.570 3.322 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.173 2.010 2.839 1.00 0.00 C ATOM 0 H VAL A 29 38.376 2.099 0.163 1.00 0.00 H new ATOM 0 HA VAL A 29 40.493 2.921 1.821 1.00 0.00 H new ATOM 0 HB VAL A 29 38.862 0.372 1.642 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.537 -0.036 3.979 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.931 -0.058 2.873 1.00 0.00 H new ATOM 0 HG13 VAL A 29 40.633 1.365 3.900 1.00 0.00 H new ATOM 0 HG21 VAL A 29 37.583 1.383 3.507 1.00 0.00 H new ATOM 0 HG22 VAL A 29 38.597 2.841 3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.533 2.398 2.046 1.00 0.00 H new ATOM 411 N VAL A 30 41.139 0.347 -0.142 1.00 0.00 N ATOM 412 CA VAL A 30 42.210 -0.459 -0.695 1.00 0.00 C ATOM 413 C VAL A 30 43.253 0.436 -1.355 1.00 0.00 C ATOM 414 O VAL A 30 44.447 0.140 -1.326 1.00 0.00 O ATOM 415 CB VAL A 30 41.628 -1.438 -1.709 1.00 0.00 C ATOM 416 CG1 VAL A 30 42.736 -2.226 -2.385 1.00 0.00 C ATOM 417 CG2 VAL A 30 40.637 -2.384 -1.035 1.00 0.00 C ATOM 0 H VAL A 30 40.218 0.146 -0.532 1.00 0.00 H new ATOM 0 HA VAL A 30 42.697 -1.018 0.104 1.00 0.00 H new ATOM 0 HB VAL A 30 41.096 -0.867 -2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 30 42.302 -2.920 -3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 30 43.408 -1.540 -2.901 1.00 0.00 H new ATOM 0 HG13 VAL A 30 43.295 -2.785 -1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 30 40.233 -3.075 -1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 30 41.146 -2.947 -0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.824 -1.806 -0.595 1.00 0.00 H new ATOM 427 N VAL A 31 42.793 1.534 -1.948 1.00 0.00 N ATOM 428 CA VAL A 31 43.676 2.476 -2.613 1.00 0.00 C ATOM 429 C VAL A 31 44.485 3.277 -1.591 1.00 0.00 C ATOM 430 O VAL A 31 45.460 3.940 -1.945 1.00 0.00 O ATOM 431 CB VAL A 31 42.844 3.407 -3.490 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.707 4.507 -4.088 1.00 0.00 C ATOM 433 CG2 VAL A 31 42.152 2.615 -4.597 1.00 0.00 C ATOM 0 H VAL A 31 41.806 1.791 -1.979 1.00 0.00 H new ATOM 0 HA VAL A 31 44.382 1.927 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 31 42.084 3.874 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 31 43.090 5.157 -4.709 1.00 0.00 H new ATOM 0 HG12 VAL A 31 44.158 5.092 -3.286 1.00 0.00 H new ATOM 0 HG13 VAL A 31 44.493 4.062 -4.698 1.00 0.00 H new ATOM 0 HG21 VAL A 31 41.562 3.292 -5.215 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.902 2.121 -5.215 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.497 1.865 -4.153 1.00 0.00 H new ATOM 443 N ILE A 32 44.083 3.208 -0.325 1.00 0.00 N ATOM 444 CA ILE A 32 44.779 3.922 0.741 1.00 0.00 C ATOM 445 C ILE A 32 45.856 3.029 1.348 1.00 0.00 C ATOM 446 O ILE A 32 46.999 3.451 1.522 1.00 0.00 O ATOM 447 CB ILE A 32 43.783 4.361 1.816 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.793 5.371 1.242 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.502 4.960 3.023 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.800 5.834 2.305 1.00 0.00 C ATOM 0 H ILE A 32 43.278 2.665 -0.012 1.00 0.00 H new ATOM 0 HA ILE A 32 45.254 4.810 0.324 1.00 0.00 H new ATOM 0 HB ILE A 32 43.238 3.478 2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.334 6.231 0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.254 4.922 0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.768 5.263 3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.172 4.216 3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.079 5.829 2.708 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.107 6.553 1.867 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.243 4.976 2.681 1.00 0.00 H new ATOM 0 HD13 ILE A 32 42.340 6.304 3.127 1.00 0.00 H new ATOM 462 N VAL A 33 45.484 1.792 1.666 1.00 0.00 N ATOM 463 CA VAL A 33 46.409 0.839 2.248 1.00 0.00 C ATOM 464 C VAL A 33 47.253 0.203 1.143 1.00 0.00 C ATOM 465 O VAL A 33 48.473 0.339 1.129 1.00 0.00 O ATOM 466 CB VAL A 33 45.607 -0.213 3.027 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.402 -1.496 3.226 1.00 0.00 C ATOM 468 CG2 VAL A 33 45.170 0.348 4.377 1.00 0.00 C ATOM 0 H VAL A 33 44.541 1.430 1.527 1.00 0.00 H new ATOM 0 HA VAL A 33 47.090 1.336 2.939 1.00 0.00 H new ATOM 0 HB VAL A 33 44.725 -0.458 2.436 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.800 -2.215 3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.664 -1.916 2.255 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.312 -1.277 3.784 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.602 -0.408 4.919 1.00 0.00 H new ATOM 0 HG22 VAL A 33 46.050 0.626 4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 33 44.545 1.227 4.221 1.00 0.00 H new ATOM 478 N GLY A 34 46.597 -0.488 0.216 1.00 0.00 N ATOM 479 CA GLY A 34 47.296 -1.139 -0.891 1.00 0.00 C ATOM 480 C GLY A 34 48.270 -0.176 -1.557 1.00 0.00 C ATOM 481 O GLY A 34 49.268 -0.593 -2.146 1.00 0.00 O ATOM 0 H GLY A 34 45.585 -0.613 0.208 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.835 -2.012 -0.523 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.573 -1.496 -1.624 1.00 0.00 H new ATOM 485 N ALA A 35 47.975 1.116 -1.458 1.00 0.00 N ATOM 486 CA ALA A 35 48.822 2.146 -2.048 1.00 0.00 C ATOM 487 C ALA A 35 50.140 2.255 -1.290 1.00 0.00 C ATOM 488 O ALA A 35 51.142 2.712 -1.837 1.00 0.00 O ATOM 489 CB ALA A 35 48.100 3.489 -2.022 1.00 0.00 C ATOM 0 H ALA A 35 47.153 1.475 -0.973 1.00 0.00 H new ATOM 0 HA ALA A 35 49.035 1.870 -3.081 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.738 4.254 -2.464 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.174 3.415 -2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.871 3.759 -0.991 1.00 0.00 H new ATOM 495 N THR A 36 50.135 1.836 -0.027 1.00 0.00 N ATOM 496 CA THR A 36 51.337 1.894 0.798 1.00 0.00 C ATOM 497 C THR A 36 52.231 0.688 0.514 1.00 0.00 C ATOM 498 O THR A 36 53.434 0.832 0.295 1.00 0.00 O ATOM 499 CB THR A 36 50.952 1.981 2.289 1.00 0.00 C ATOM 500 OG1 THR A 36 51.894 2.788 2.976 1.00 0.00 O ATOM 501 CG2 THR A 36 50.867 0.605 2.963 1.00 0.00 C ATOM 0 H THR A 36 49.315 1.454 0.445 1.00 0.00 H new ATOM 0 HA THR A 36 51.904 2.791 0.548 1.00 0.00 H new ATOM 0 HB THR A 36 49.958 2.426 2.339 1.00 0.00 H new ATOM 0 HG1 THR A 36 51.648 2.844 3.923 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.593 0.729 4.011 1.00 0.00 H new ATOM 0 HG22 THR A 36 50.113 -0.001 2.460 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.835 0.108 2.898 1.00 0.00 H new ATOM 509 N ILE A 37 51.630 -0.499 0.519 1.00 0.00 N ATOM 510 CA ILE A 37 52.361 -1.738 0.263 1.00 0.00 C ATOM 511 C ILE A 37 53.233 -1.598 -0.981 1.00 0.00 C ATOM 512 O ILE A 37 54.323 -2.165 -1.053 1.00 0.00 O ATOM 513 CB ILE A 37 51.375 -2.890 0.083 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.535 -3.071 1.343 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.106 -4.185 -0.260 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.599 -4.271 1.221 1.00 0.00 C ATOM 0 H ILE A 37 50.634 -0.630 0.698 1.00 0.00 H new ATOM 0 HA ILE A 37 53.007 -1.946 1.116 1.00 0.00 H new ATOM 0 HB ILE A 37 50.713 -2.644 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.191 -3.205 2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.951 -2.169 1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.382 -4.990 -0.383 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.663 -4.053 -1.187 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.796 -4.438 0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.015 -4.371 2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.927 -4.124 0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.186 -5.176 1.064 1.00 0.00 H new ATOM 528 N GLY A 38 52.745 -0.840 -1.956 1.00 0.00 N ATOM 529 CA GLY A 38 53.477 -0.623 -3.199 1.00 0.00 C ATOM 530 C GLY A 38 54.768 0.132 -2.946 1.00 0.00 C ATOM 531 O GLY A 38 55.860 -0.387 -3.172 1.00 0.00 O ATOM 0 H GLY A 38 51.844 -0.364 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 38 53.698 -1.582 -3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 38 52.855 -0.063 -3.898 1.00 0.00 H new ATOM 535 N ILE A 39 54.633 1.365 -2.484 1.00 0.00 N ATOM 536 CA ILE A 39 55.786 2.205 -2.207 1.00 0.00 C ATOM 537 C ILE A 39 56.654 1.582 -1.120 1.00 0.00 C ATOM 538 O ILE A 39 57.878 1.714 -1.142 1.00 0.00 O ATOM 539 CB ILE A 39 55.324 3.592 -1.783 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.400 4.196 -2.840 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.524 4.494 -1.545 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.144 4.786 -2.205 1.00 0.00 C ATOM 0 H ILE A 39 53.734 1.807 -2.293 1.00 0.00 H new ATOM 0 HA ILE A 39 56.384 2.291 -3.115 1.00 0.00 H new ATOM 0 HB ILE A 39 54.765 3.503 -0.852 1.00 0.00 H new ATOM 0 HG12 ILE A 39 54.931 4.973 -3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.119 3.429 -3.562 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.181 5.483 -1.242 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.148 4.070 -0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.105 4.577 -2.464 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.507 5.208 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.601 4.002 -1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.426 5.570 -1.502 1.00 0.00 H new ATOM 554 N LYS A 40 56.019 0.897 -0.174 1.00 0.00 N ATOM 555 CA LYS A 40 56.735 0.250 0.911 1.00 0.00 C ATOM 556 C LYS A 40 57.656 -0.828 0.356 1.00 0.00 C ATOM 557 O LYS A 40 58.839 -0.885 0.690 1.00 0.00 O ATOM 558 CB LYS A 40 55.736 -0.366 1.882 1.00 0.00 C ATOM 559 CG LYS A 40 56.276 -0.358 3.303 1.00 0.00 C ATOM 560 CD LYS A 40 55.642 0.769 4.118 1.00 0.00 C ATOM 561 CE LYS A 40 56.419 2.084 3.981 1.00 0.00 C ATOM 562 NZ LYS A 40 57.892 1.853 3.994 1.00 0.00 N ATOM 0 H LYS A 40 55.007 0.778 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 40 57.338 0.990 1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.798 0.188 1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.515 -1.390 1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 40 56.072 -1.317 3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.359 -0.235 3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.614 0.920 3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.602 0.479 5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.136 2.580 3.053 1.00 0.00 H new ATOM 0 HE3 LYS A 40 56.148 2.755 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 58.366 2.660 4.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 58.103 0.985 4.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 58.236 1.752 3.018 1.00 0.00 H new ATOM 576 N LEU A 41 57.100 -1.682 -0.497 1.00 0.00 N ATOM 577 CA LEU A 41 57.859 -2.765 -1.111 1.00 0.00 C ATOM 578 C LEU A 41 59.046 -2.211 -1.892 1.00 0.00 C ATOM 579 O LEU A 41 60.061 -2.887 -2.061 1.00 0.00 O ATOM 580 CB LEU A 41 56.950 -3.561 -2.045 1.00 0.00 C ATOM 581 CG LEU A 41 56.211 -4.675 -1.299 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.277 -5.420 -2.249 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.189 -5.652 -0.638 1.00 0.00 C ATOM 0 H LEU A 41 56.121 -1.644 -0.780 1.00 0.00 H new ATOM 0 HA LEU A 41 58.236 -3.419 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.226 -2.890 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.544 -3.994 -2.850 1.00 0.00 H new ATOM 0 HG LEU A 41 55.619 -4.212 -0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.758 -6.209 -1.705 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.547 -4.724 -2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.858 -5.860 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.630 -6.430 -0.117 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.820 -6.108 -1.401 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.814 -5.115 0.076 1.00 0.00 H new ATOM 595 N PHE A 42 58.909 -0.979 -2.375 1.00 0.00 N ATOM 596 CA PHE A 42 59.964 -0.331 -3.148 1.00 0.00 C ATOM 597 C PHE A 42 61.145 0.040 -2.258 1.00 0.00 C ATOM 598 O PHE A 42 62.301 -0.153 -2.635 1.00 0.00 O ATOM 599 CB PHE A 42 59.413 0.922 -3.824 1.00 0.00 C ATOM 600 CG PHE A 42 60.136 1.262 -5.104 1.00 0.00 C ATOM 601 CD1 PHE A 42 60.001 0.446 -6.215 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.936 2.391 -5.168 1.00 0.00 C ATOM 603 CE1 PHE A 42 60.666 0.758 -7.389 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.602 2.703 -6.342 1.00 0.00 C ATOM 605 CZ PHE A 42 61.466 1.886 -7.453 1.00 0.00 C ATOM 0 H PHE A 42 58.074 -0.408 -2.244 1.00 0.00 H new ATOM 0 HA PHE A 42 60.313 -1.032 -3.906 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.354 0.778 -4.038 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.488 1.764 -3.135 1.00 0.00 H new ATOM 0 HD1 PHE A 42 59.377 -0.434 -6.166 1.00 0.00 H new ATOM 0 HD2 PHE A 42 61.041 3.028 -4.302 1.00 0.00 H new ATOM 0 HE1 PHE A 42 60.560 0.121 -8.255 1.00 0.00 H new ATOM 0 HE2 PHE A 42 62.227 3.582 -6.391 1.00 0.00 H new ATOM 0 HZ PHE A 42 61.984 2.129 -8.369 1.00 0.00 H new ATOM 615 N LYS A 43 60.851 0.586 -1.081 1.00 0.00 N ATOM 616 CA LYS A 43 61.894 0.998 -0.145 1.00 0.00 C ATOM 617 C LYS A 43 62.730 -0.194 0.306 1.00 0.00 C ATOM 618 O LYS A 43 63.946 -0.084 0.468 1.00 0.00 O ATOM 619 CB LYS A 43 61.267 1.676 1.068 1.00 0.00 C ATOM 620 CG LYS A 43 60.692 3.048 0.690 1.00 0.00 C ATOM 621 CD LYS A 43 61.719 4.191 0.823 1.00 0.00 C ATOM 622 CE LYS A 43 61.748 5.081 -0.425 1.00 0.00 C ATOM 623 NZ LYS A 43 60.421 5.124 -1.107 1.00 0.00 N ATOM 0 H LYS A 43 59.900 0.753 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 43 62.550 1.702 -0.657 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.477 1.045 1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 43 62.016 1.794 1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.328 3.012 -0.337 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.833 3.263 1.326 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.477 4.797 1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.710 3.771 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 43 62.045 6.091 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.501 4.709 -1.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.359 5.982 -1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.314 4.284 -1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.664 5.136 -0.394 1.00 0.00 H new ATOM 637 N LYS A 44 62.073 -1.328 0.519 1.00 0.00 N ATOM 638 CA LYS A 44 62.755 -2.540 0.968 1.00 0.00 C ATOM 639 C LYS A 44 63.807 -2.973 -0.046 1.00 0.00 C ATOM 640 O LYS A 44 64.958 -3.225 0.312 1.00 0.00 O ATOM 641 CB LYS A 44 61.731 -3.659 1.182 1.00 0.00 C ATOM 642 CG LYS A 44 62.326 -4.873 1.914 1.00 0.00 C ATOM 643 CD LYS A 44 63.221 -5.735 0.977 1.00 0.00 C ATOM 644 CE LYS A 44 62.532 -6.000 -0.367 1.00 0.00 C ATOM 645 NZ LYS A 44 61.175 -6.583 -0.171 1.00 0.00 N ATOM 0 H LYS A 44 61.067 -1.435 0.388 1.00 0.00 H new ATOM 0 HA LYS A 44 63.259 -2.330 1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.889 -3.271 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.340 -3.978 0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 44 62.915 -4.531 2.765 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.519 -5.488 2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 44 64.169 -5.225 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 44 63.451 -6.683 1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 44 62.453 -5.069 -0.928 1.00 0.00 H new ATOM 0 HE3 LYS A 44 63.140 -6.680 -0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 61.016 -7.335 -0.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 61.103 -6.981 0.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.457 -5.840 -0.292 1.00 0.00 H new ATOM 659 N PHE A 45 63.408 -3.067 -1.308 1.00 0.00 N ATOM 660 CA PHE A 45 64.317 -3.480 -2.368 1.00 0.00 C ATOM 661 C PHE A 45 65.342 -2.392 -2.661 1.00 0.00 C ATOM 662 O PHE A 45 66.432 -2.675 -3.158 1.00 0.00 O ATOM 663 CB PHE A 45 63.528 -3.783 -3.640 1.00 0.00 C ATOM 664 CG PHE A 45 63.109 -5.243 -3.757 1.00 0.00 C ATOM 665 CD1 PHE A 45 64.043 -6.208 -4.131 1.00 0.00 C ATOM 666 CD2 PHE A 45 61.795 -5.628 -3.496 1.00 0.00 C ATOM 667 CE1 PHE A 45 63.665 -7.535 -4.241 1.00 0.00 C ATOM 668 CE2 PHE A 45 61.426 -6.959 -3.609 1.00 0.00 C ATOM 669 CZ PHE A 45 62.359 -7.910 -3.981 1.00 0.00 C ATOM 0 H PHE A 45 62.459 -2.862 -1.622 1.00 0.00 H new ATOM 0 HA PHE A 45 64.841 -4.376 -2.035 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.638 -3.154 -3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.133 -3.515 -4.507 1.00 0.00 H new ATOM 0 HD1 PHE A 45 65.064 -5.920 -4.335 1.00 0.00 H new ATOM 0 HD2 PHE A 45 61.064 -4.888 -3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 45 64.392 -8.280 -4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 45 60.407 -7.255 -3.406 1.00 0.00 H new ATOM 0 HZ PHE A 45 62.068 -8.946 -4.069 1.00 0.00 H new ATOM 679 N THR A 46 64.986 -1.146 -2.373 1.00 0.00 N ATOM 680 CA THR A 46 65.870 -0.023 -2.631 1.00 0.00 C ATOM 681 C THR A 46 66.665 0.374 -1.387 1.00 0.00 C ATOM 682 O THR A 46 67.543 1.234 -1.459 1.00 0.00 O ATOM 683 CB THR A 46 65.037 1.151 -3.119 1.00 0.00 C ATOM 684 OG1 THR A 46 64.142 1.568 -2.100 1.00 0.00 O ATOM 685 CG2 THR A 46 64.259 0.773 -4.378 1.00 0.00 C ATOM 0 H THR A 46 64.089 -0.891 -1.960 1.00 0.00 H new ATOM 0 HA THR A 46 66.593 -0.317 -3.392 1.00 0.00 H new ATOM 0 HB THR A 46 65.708 1.974 -3.363 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.232 1.287 -2.329 1.00 0.00 H new ATOM 0 HG21 THR A 46 63.669 1.627 -4.711 1.00 0.00 H new ATOM 0 HG22 THR A 46 64.957 0.485 -5.164 1.00 0.00 H new ATOM 0 HG23 THR A 46 63.595 -0.063 -4.158 1.00 0.00 H new ATOM 693 N SER A 47 66.365 -0.246 -0.247 1.00 0.00 N ATOM 694 CA SER A 47 67.071 0.066 0.994 1.00 0.00 C ATOM 695 C SER A 47 67.943 -1.107 1.443 1.00 0.00 C ATOM 696 O SER A 47 68.468 -1.102 2.556 1.00 0.00 O ATOM 697 CB SER A 47 66.069 0.413 2.089 1.00 0.00 C ATOM 698 OG SER A 47 65.432 1.650 1.800 1.00 0.00 O ATOM 0 H SER A 47 65.644 -0.962 -0.157 1.00 0.00 H new ATOM 0 HA SER A 47 67.719 0.922 0.809 1.00 0.00 H new ATOM 0 HB2 SER A 47 65.323 -0.377 2.173 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.578 0.474 3.051 1.00 0.00 H new ATOM 0 HG SER A 47 64.653 1.491 1.227 1.00 0.00 H new ATOM 704 N LYS A 48 68.094 -2.112 0.581 1.00 0.00 N ATOM 705 CA LYS A 48 68.898 -3.280 0.905 1.00 0.00 C ATOM 706 C LYS A 48 70.352 -2.886 1.130 1.00 0.00 C ATOM 707 O LYS A 48 70.915 -3.138 2.195 1.00 0.00 O ATOM 708 CB LYS A 48 68.809 -4.311 -0.222 1.00 0.00 C ATOM 709 CG LYS A 48 67.575 -5.206 -0.086 1.00 0.00 C ATOM 710 CD LYS A 48 67.824 -6.364 0.879 1.00 0.00 C ATOM 711 CE LYS A 48 67.167 -7.648 0.379 1.00 0.00 C ATOM 712 NZ LYS A 48 67.823 -8.141 -0.864 1.00 0.00 N ATOM 0 H LYS A 48 67.668 -2.137 -0.346 1.00 0.00 H new ATOM 0 HA LYS A 48 68.509 -3.719 1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.779 -3.796 -1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 48 69.707 -4.929 -0.219 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.731 -4.613 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 48 67.301 -5.600 -1.065 1.00 0.00 H new ATOM 0 HD2 LYS A 48 68.896 -6.522 0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 48 67.432 -6.111 1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 48 67.225 -8.414 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 48 66.109 -7.468 0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 67.692 -9.170 -0.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 67.396 -7.675 -1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 68.839 -7.923 -0.830 1.00 0.00 H new ATOM 726 N ALA A 49 70.959 -2.270 0.119 1.00 0.00 N ATOM 727 CA ALA A 49 72.353 -1.843 0.202 1.00 0.00 C ATOM 728 C ALA A 49 73.232 -2.978 0.715 1.00 0.00 C ATOM 729 O ALA A 49 73.989 -2.807 1.670 1.00 0.00 O ATOM 730 CB ALA A 49 72.473 -0.633 1.124 1.00 0.00 C ATOM 0 H ALA A 49 70.506 -2.055 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 49 72.691 -1.567 -0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 49 73.516 -0.321 1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.870 0.185 0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 49 72.119 -0.898 2.120 1.00 0.00 H new ATOM 736 N SER A 50 73.123 -4.138 0.076 1.00 0.00 N ATOM 737 CA SER A 50 73.903 -5.306 0.465 1.00 0.00 C ATOM 738 C SER A 50 75.379 -5.090 0.152 1.00 0.00 C ATOM 739 O SER A 50 76.154 -6.067 0.238 1.00 0.00 O ATOM 740 CB SER A 50 73.391 -6.540 -0.270 1.00 0.00 C ATOM 741 OG SER A 50 73.525 -7.693 0.550 1.00 0.00 O ATOM 742 OXT SER A 50 75.758 -3.947 -0.175 1.00 0.00 O ATOM 0 H SER A 50 72.500 -4.294 -0.716 1.00 0.00 H new ATOM 0 HA SER A 50 73.793 -5.457 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 50 72.346 -6.400 -0.545 1.00 0.00 H new ATOM 0 HB3 SER A 50 73.949 -6.677 -1.196 1.00 0.00 H new ATOM 0 HG SER A 50 73.192 -8.478 0.068 1.00 0.00 H new TER 748 SER A 50