USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=13 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+ 139:sc= -0.471 (180deg=-0.716) USER MOD Single : A 12 ASN : amide:sc= -0.372 X(o=-0.37,f=-0.85) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0379 X(o=-0.038,f=-0.46) USER MOD Single : A 17 SER OG : rot 14:sc= 0.279 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 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+ -146:sc= -0.928 (180deg=-1.96!) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.414 (180deg=-1.78!) USER MOD Single : A 44 LYS NZ :NH3+ -169:sc= -0.114 (180deg=-0.462) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 34.752 1.072 35.078 1.00 0.00 N ATOM 2 CA ALA A 1 34.844 1.999 33.914 1.00 0.00 C ATOM 3 C ALA A 1 36.257 2.557 33.804 1.00 0.00 C ATOM 4 O ALA A 1 36.518 3.693 34.202 1.00 0.00 O ATOM 5 CB ALA A 1 33.844 3.151 34.055 1.00 0.00 C ATOM 0 H1 ALA A 1 33.785 0.695 35.146 1.00 0.00 H new ATOM 0 H2 ALA A 1 35.421 0.286 34.950 1.00 0.00 H new ATOM 0 H3 ALA A 1 34.986 1.587 35.951 1.00 0.00 H new ATOM 0 HA ALA A 1 34.603 1.439 33.011 1.00 0.00 H new ATOM 0 HB1 ALA A 1 33.929 3.814 33.194 1.00 0.00 H new ATOM 0 HB2 ALA A 1 32.832 2.750 34.105 1.00 0.00 H new ATOM 0 HB3 ALA A 1 34.058 3.710 34.966 1.00 0.00 H new ATOM 13 N GLU A 2 37.167 1.751 33.267 1.00 0.00 N ATOM 14 CA GLU A 2 38.558 2.158 33.106 1.00 0.00 C ATOM 15 C GLU A 2 38.644 3.517 32.421 1.00 0.00 C ATOM 16 O GLU A 2 38.160 3.691 31.302 1.00 0.00 O ATOM 17 CB GLU A 2 39.313 1.116 32.286 1.00 0.00 C ATOM 18 CG GLU A 2 40.377 0.416 33.127 1.00 0.00 C ATOM 19 CD GLU A 2 40.992 -0.736 32.342 1.00 0.00 C ATOM 20 OE1 GLU A 2 41.330 -0.535 31.156 1.00 0.00 O ATOM 21 OE2 GLU A 2 41.135 -1.837 32.914 1.00 0.00 O ATOM 0 H GLU A 2 36.965 0.808 32.935 1.00 0.00 H new ATOM 0 HA GLU A 2 39.012 2.237 34.094 1.00 0.00 H new ATOM 0 HB2 GLU A 2 38.611 0.379 31.895 1.00 0.00 H new ATOM 0 HB3 GLU A 2 39.782 1.596 31.427 1.00 0.00 H new ATOM 0 HG2 GLU A 2 41.153 1.127 33.411 1.00 0.00 H new ATOM 0 HG3 GLU A 2 39.934 0.042 34.050 1.00 0.00 H new ATOM 28 N GLY A 3 39.264 4.478 33.098 1.00 0.00 N ATOM 29 CA GLY A 3 39.419 5.825 32.557 1.00 0.00 C ATOM 30 C GLY A 3 38.092 6.354 32.028 1.00 0.00 C ATOM 31 O GLY A 3 37.026 5.844 32.375 1.00 0.00 O ATOM 0 H GLY A 3 39.669 4.349 34.025 1.00 0.00 H new ATOM 0 HA2 GLY A 3 39.798 6.491 33.332 1.00 0.00 H new ATOM 0 HA3 GLY A 3 40.157 5.817 31.755 1.00 0.00 H new ATOM 35 N ASP A 4 38.162 7.381 31.185 1.00 0.00 N ATOM 36 CA ASP A 4 36.964 7.981 30.607 1.00 0.00 C ATOM 37 C ASP A 4 36.856 7.636 29.130 1.00 0.00 C ATOM 38 O ASP A 4 36.028 6.817 28.730 1.00 0.00 O ATOM 39 CB ASP A 4 37.002 9.497 30.787 1.00 0.00 C ATOM 40 CG ASP A 4 35.709 9.983 31.429 1.00 0.00 C ATOM 41 OD1 ASP A 4 34.689 9.271 31.325 1.00 0.00 O ATOM 42 OD2 ASP A 4 35.719 11.076 32.035 1.00 0.00 O ATOM 0 H ASP A 4 39.036 7.815 30.887 1.00 0.00 H new ATOM 0 HA ASP A 4 36.091 7.581 31.122 1.00 0.00 H new ATOM 0 HB2 ASP A 4 37.853 9.775 31.409 1.00 0.00 H new ATOM 0 HB3 ASP A 4 37.142 9.982 29.821 1.00 0.00 H new ATOM 47 N ASP A 5 37.695 8.270 28.323 1.00 0.00 N ATOM 48 CA ASP A 5 37.698 8.038 26.882 1.00 0.00 C ATOM 49 C ASP A 5 36.354 8.440 26.283 1.00 0.00 C ATOM 50 O ASP A 5 35.314 7.907 26.671 1.00 0.00 O ATOM 51 CB ASP A 5 37.973 6.564 26.594 1.00 0.00 C ATOM 52 CG ASP A 5 38.524 6.396 25.185 1.00 0.00 C ATOM 53 OD1 ASP A 5 39.175 7.338 24.683 1.00 0.00 O ATOM 54 OD2 ASP A 5 38.306 5.323 24.583 1.00 0.00 O ATOM 0 H ASP A 5 38.385 8.951 28.641 1.00 0.00 H new ATOM 0 HA ASP A 5 38.483 8.644 26.429 1.00 0.00 H new ATOM 0 HB2 ASP A 5 38.685 6.171 27.320 1.00 0.00 H new ATOM 0 HB3 ASP A 5 37.055 5.987 26.704 1.00 0.00 H new ATOM 59 N PRO A 6 36.350 9.390 25.329 1.00 0.00 N ATOM 60 CA PRO A 6 35.117 9.854 24.689 1.00 0.00 C ATOM 61 C PRO A 6 34.665 8.925 23.566 1.00 0.00 C ATOM 62 O PRO A 6 33.470 8.675 23.402 1.00 0.00 O ATOM 63 CB PRO A 6 35.482 11.230 24.151 1.00 0.00 C ATOM 64 CG PRO A 6 36.968 11.221 23.968 1.00 0.00 C ATOM 65 CD PRO A 6 37.533 10.088 24.798 1.00 0.00 C ATOM 0 HA PRO A 6 34.279 9.877 25.385 1.00 0.00 H new ATOM 0 HB2 PRO A 6 34.974 11.427 23.207 1.00 0.00 H new ATOM 0 HB3 PRO A 6 35.179 12.013 24.846 1.00 0.00 H new ATOM 0 HG2 PRO A 6 37.222 11.087 22.917 1.00 0.00 H new ATOM 0 HG3 PRO A 6 37.397 12.173 24.281 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.148 9.422 24.193 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.166 10.463 25.602 1.00 0.00 H new ATOM 73 N ALA A 7 35.625 8.411 22.798 1.00 0.00 N ATOM 74 CA ALA A 7 35.330 7.501 21.688 1.00 0.00 C ATOM 75 C ALA A 7 34.111 7.975 20.902 1.00 0.00 C ATOM 76 O ALA A 7 33.380 7.162 20.331 1.00 0.00 O ATOM 77 CB ALA A 7 35.087 6.093 22.223 1.00 0.00 C ATOM 0 H ALA A 7 36.618 8.609 22.924 1.00 0.00 H new ATOM 0 HA ALA A 7 36.188 7.491 21.016 1.00 0.00 H new ATOM 0 HB1 ALA A 7 34.868 5.421 21.393 1.00 0.00 H new ATOM 0 HB2 ALA A 7 35.977 5.744 22.747 1.00 0.00 H new ATOM 0 HB3 ALA A 7 34.242 6.106 22.912 1.00 0.00 H new ATOM 83 N LYS A 8 33.907 9.295 20.870 1.00 0.00 N ATOM 84 CA LYS A 8 32.798 9.918 20.162 1.00 0.00 C ATOM 85 C LYS A 8 31.547 9.049 20.191 1.00 0.00 C ATOM 86 O LYS A 8 31.177 8.421 19.200 1.00 0.00 O ATOM 87 CB LYS A 8 33.172 10.193 18.733 1.00 0.00 C ATOM 88 CG LYS A 8 34.689 10.295 18.496 1.00 0.00 C ATOM 89 CD LYS A 8 35.004 10.914 17.125 1.00 0.00 C ATOM 90 CE LYS A 8 34.175 12.173 16.843 1.00 0.00 C ATOM 91 NZ LYS A 8 34.193 13.106 18.008 1.00 0.00 N ATOM 0 H LYS A 8 34.517 9.963 21.341 1.00 0.00 H new ATOM 0 HA LYS A 8 32.580 10.855 20.674 1.00 0.00 H new ATOM 0 HB2 LYS A 8 32.768 9.401 18.103 1.00 0.00 H new ATOM 0 HB3 LYS A 8 32.701 11.124 18.417 1.00 0.00 H new ATOM 0 HG2 LYS A 8 35.141 10.900 19.282 1.00 0.00 H new ATOM 0 HG3 LYS A 8 35.136 9.303 18.560 1.00 0.00 H new ATOM 0 HD2 LYS A 8 36.064 11.163 17.078 1.00 0.00 H new ATOM 0 HD3 LYS A 8 34.815 10.176 16.345 1.00 0.00 H new ATOM 0 HE2 LYS A 8 34.568 12.680 15.962 1.00 0.00 H new ATOM 0 HE3 LYS A 8 33.147 11.891 16.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 34.286 14.084 17.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 33.307 13.009 18.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 34.998 12.876 18.625 1.00 0.00 H new ATOM 105 N ALA A 9 30.912 9.022 21.334 1.00 0.00 N ATOM 106 CA ALA A 9 29.699 8.237 21.532 1.00 0.00 C ATOM 107 C ALA A 9 28.574 8.760 20.648 1.00 0.00 C ATOM 108 O ALA A 9 28.212 8.133 19.651 1.00 0.00 O ATOM 109 CB ALA A 9 29.276 8.291 22.998 1.00 0.00 C ATOM 0 H ALA A 9 31.213 9.540 22.160 1.00 0.00 H new ATOM 0 HA ALA A 9 29.906 7.203 21.257 1.00 0.00 H new ATOM 0 HB1 ALA A 9 28.369 7.702 23.137 1.00 0.00 H new ATOM 0 HB2 ALA A 9 30.072 7.884 23.622 1.00 0.00 H new ATOM 0 HB3 ALA A 9 29.084 9.325 23.283 1.00 0.00 H new ATOM 115 N ALA A 10 28.024 9.911 21.017 1.00 0.00 N ATOM 116 CA ALA A 10 26.935 10.522 20.259 1.00 0.00 C ATOM 117 C ALA A 10 27.339 10.713 18.803 1.00 0.00 C ATOM 118 O ALA A 10 26.493 10.705 17.909 1.00 0.00 O ATOM 119 CB ALA A 10 26.567 11.868 20.875 1.00 0.00 C ATOM 0 H ALA A 10 28.314 10.442 21.838 1.00 0.00 H new ATOM 0 HA ALA A 10 26.070 9.859 20.296 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.754 12.319 20.305 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.249 11.721 21.907 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.435 12.527 20.853 1.00 0.00 H new ATOM 125 N PHE A 11 28.636 10.888 18.570 1.00 0.00 N ATOM 126 CA PHE A 11 29.153 11.085 17.220 1.00 0.00 C ATOM 127 C PHE A 11 29.163 9.768 16.453 1.00 0.00 C ATOM 128 O PHE A 11 28.673 9.693 15.326 1.00 0.00 O ATOM 129 CB PHE A 11 30.562 11.665 17.285 1.00 0.00 C ATOM 130 CG PHE A 11 30.813 12.720 16.227 1.00 0.00 C ATOM 131 CD1 PHE A 11 30.469 12.460 14.909 1.00 0.00 C ATOM 132 CD2 PHE A 11 31.386 13.945 16.561 1.00 0.00 C ATOM 133 CE1 PHE A 11 30.692 13.414 13.930 1.00 0.00 C ATOM 134 CE2 PHE A 11 31.606 14.896 15.579 1.00 0.00 C ATOM 135 CZ PHE A 11 31.261 14.631 14.265 1.00 0.00 C ATOM 0 H PHE A 11 29.349 10.897 19.299 1.00 0.00 H new ATOM 0 HA PHE A 11 28.502 11.784 16.695 1.00 0.00 H new ATOM 0 HB2 PHE A 11 30.726 12.100 18.271 1.00 0.00 H new ATOM 0 HB3 PHE A 11 31.287 10.860 17.168 1.00 0.00 H new ATOM 0 HD1 PHE A 11 30.026 11.511 14.645 1.00 0.00 H new ATOM 0 HD2 PHE A 11 31.658 14.153 17.585 1.00 0.00 H new ATOM 0 HE1 PHE A 11 30.422 13.209 12.905 1.00 0.00 H new ATOM 0 HE2 PHE A 11 32.048 15.847 15.839 1.00 0.00 H new ATOM 0 HZ PHE A 11 31.436 15.374 13.501 1.00 0.00 H new ATOM 145 N ASN A 12 29.722 8.730 17.067 1.00 0.00 N ATOM 146 CA ASN A 12 29.792 7.414 16.436 1.00 0.00 C ATOM 147 C ASN A 12 28.391 6.854 16.223 1.00 0.00 C ATOM 148 O ASN A 12 28.166 6.047 15.320 1.00 0.00 O ATOM 149 CB ASN A 12 30.607 6.460 17.304 1.00 0.00 C ATOM 150 CG ASN A 12 30.978 5.212 16.512 1.00 0.00 C ATOM 151 OD1 ASN A 12 30.109 4.442 16.104 1.00 0.00 O ATOM 152 ND2 ASN A 12 32.274 5.013 16.295 1.00 0.00 N ATOM 0 H ASN A 12 30.133 8.773 18.000 1.00 0.00 H new ATOM 0 HA ASN A 12 30.280 7.518 15.467 1.00 0.00 H new ATOM 0 HB2 ASN A 12 31.511 6.958 17.655 1.00 0.00 H new ATOM 0 HB3 ASN A 12 30.033 6.181 18.188 1.00 0.00 H new ATOM 0 HD21 ASN A 12 32.584 4.195 15.771 1.00 0.00 H new ATOM 0 HD22 ASN A 12 32.959 5.679 16.653 1.00 0.00 H new ATOM 159 N SER A 13 27.451 7.286 17.057 1.00 0.00 N ATOM 160 CA SER A 13 26.068 6.828 16.957 1.00 0.00 C ATOM 161 C SER A 13 25.425 7.380 15.694 1.00 0.00 C ATOM 162 O SER A 13 24.524 6.766 15.121 1.00 0.00 O ATOM 163 CB SER A 13 25.263 7.277 18.176 1.00 0.00 C ATOM 164 OG SER A 13 24.356 6.260 18.574 1.00 0.00 O ATOM 0 H SER A 13 27.621 7.953 17.810 1.00 0.00 H new ATOM 0 HA SER A 13 26.071 5.739 16.917 1.00 0.00 H new ATOM 0 HB2 SER A 13 25.938 7.513 18.999 1.00 0.00 H new ATOM 0 HB3 SER A 13 24.715 8.190 17.942 1.00 0.00 H new ATOM 0 HG SER A 13 23.849 6.562 19.357 1.00 0.00 H new ATOM 170 N LEU A 14 25.891 8.547 15.270 1.00 0.00 N ATOM 171 CA LEU A 14 25.363 9.199 14.078 1.00 0.00 C ATOM 172 C LEU A 14 25.843 8.483 12.819 1.00 0.00 C ATOM 173 O LEU A 14 25.098 8.346 11.850 1.00 0.00 O ATOM 174 CB LEU A 14 25.815 10.658 14.055 1.00 0.00 C ATOM 175 CG LEU A 14 25.384 11.366 12.757 1.00 0.00 C ATOM 176 CD1 LEU A 14 23.855 11.442 12.646 1.00 0.00 C ATOM 177 CD2 LEU A 14 25.983 12.777 12.663 1.00 0.00 C ATOM 0 H LEU A 14 26.637 9.064 15.736 1.00 0.00 H new ATOM 0 HA LEU A 14 24.274 9.156 14.103 1.00 0.00 H new ATOM 0 HB2 LEU A 14 25.395 11.183 14.913 1.00 0.00 H new ATOM 0 HB3 LEU A 14 26.900 10.705 14.152 1.00 0.00 H new ATOM 0 HG LEU A 14 25.766 10.771 11.927 1.00 0.00 H new ATOM 0 HD11 LEU A 14 23.582 11.947 11.719 1.00 0.00 H new ATOM 0 HD12 LEU A 14 23.440 10.434 12.646 1.00 0.00 H new ATOM 0 HD13 LEU A 14 23.456 11.999 13.494 1.00 0.00 H new ATOM 0 HD21 LEU A 14 25.659 13.249 11.735 1.00 0.00 H new ATOM 0 HD22 LEU A 14 25.645 13.373 13.511 1.00 0.00 H new ATOM 0 HD23 LEU A 14 27.071 12.712 12.676 1.00 0.00 H new ATOM 189 N GLN A 15 27.094 8.034 12.841 1.00 0.00 N ATOM 190 CA GLN A 15 27.684 7.338 11.701 1.00 0.00 C ATOM 191 C GLN A 15 27.085 5.945 11.550 1.00 0.00 C ATOM 192 O GLN A 15 26.916 5.450 10.436 1.00 0.00 O ATOM 193 CB GLN A 15 29.195 7.234 11.886 1.00 0.00 C ATOM 194 CG GLN A 15 29.855 6.544 10.694 1.00 0.00 C ATOM 195 CD GLN A 15 31.196 5.950 11.104 1.00 0.00 C ATOM 196 OE1 GLN A 15 31.296 5.254 12.115 1.00 0.00 O ATOM 197 NE2 GLN A 15 32.231 6.222 10.317 1.00 0.00 N ATOM 0 H GLN A 15 27.721 8.140 13.638 1.00 0.00 H new ATOM 0 HA GLN A 15 27.467 7.907 10.797 1.00 0.00 H new ATOM 0 HB2 GLN A 15 29.617 8.231 12.011 1.00 0.00 H new ATOM 0 HB3 GLN A 15 29.414 6.678 12.798 1.00 0.00 H new ATOM 0 HG2 GLN A 15 29.203 5.758 10.313 1.00 0.00 H new ATOM 0 HG3 GLN A 15 29.999 7.260 9.884 1.00 0.00 H new ATOM 0 HE21 GLN A 15 32.103 6.803 9.489 1.00 0.00 H new ATOM 0 HE22 GLN A 15 33.154 5.849 10.541 1.00 0.00 H new ATOM 206 N ALA A 16 26.770 5.316 12.676 1.00 0.00 N ATOM 207 CA ALA A 16 26.193 3.973 12.667 1.00 0.00 C ATOM 208 C ALA A 16 24.980 3.909 11.750 1.00 0.00 C ATOM 209 O ALA A 16 24.624 2.842 11.250 1.00 0.00 O ATOM 210 CB ALA A 16 25.799 3.565 14.083 1.00 0.00 C ATOM 0 H ALA A 16 26.903 5.712 13.607 1.00 0.00 H new ATOM 0 HA ALA A 16 26.945 3.280 12.289 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.370 2.563 14.067 1.00 0.00 H new ATOM 0 HB2 ALA A 16 26.682 3.572 14.722 1.00 0.00 H new ATOM 0 HB3 ALA A 16 25.063 4.268 14.473 1.00 0.00 H new ATOM 216 N SER A 17 24.353 5.054 11.534 1.00 0.00 N ATOM 217 CA SER A 17 23.175 5.138 10.674 1.00 0.00 C ATOM 218 C SER A 17 23.562 4.989 9.203 1.00 0.00 C ATOM 219 O SER A 17 22.701 4.775 8.348 1.00 0.00 O ATOM 220 CB SER A 17 22.468 6.470 10.891 1.00 0.00 C ATOM 221 OG SER A 17 21.632 6.772 9.783 1.00 0.00 O ATOM 0 H SER A 17 24.639 5.944 11.943 1.00 0.00 H new ATOM 0 HA SER A 17 22.500 4.323 10.936 1.00 0.00 H new ATOM 0 HB2 SER A 17 21.873 6.429 11.803 1.00 0.00 H new ATOM 0 HB3 SER A 17 23.204 7.262 11.026 1.00 0.00 H new ATOM 0 HG SER A 17 21.515 5.969 9.233 1.00 0.00 H new ATOM 227 N ALA A 18 24.856 5.095 8.909 1.00 0.00 N ATOM 228 CA ALA A 18 25.344 4.966 7.542 1.00 0.00 C ATOM 229 C ALA A 18 25.786 3.537 7.282 1.00 0.00 C ATOM 230 O ALA A 18 26.960 3.269 7.030 1.00 0.00 O ATOM 231 CB ALA A 18 26.509 5.918 7.310 1.00 0.00 C ATOM 0 H ALA A 18 25.584 5.270 9.601 1.00 0.00 H new ATOM 0 HA ALA A 18 24.537 5.220 6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 18 26.866 5.813 6.285 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.180 6.944 7.476 1.00 0.00 H new ATOM 0 HB3 ALA A 18 27.317 5.680 8.002 1.00 0.00 H new ATOM 237 N THR A 19 24.830 2.624 7.348 1.00 0.00 N ATOM 238 CA THR A 19 25.100 1.204 7.122 1.00 0.00 C ATOM 239 C THR A 19 25.154 0.888 5.626 1.00 0.00 C ATOM 240 O THR A 19 25.311 -0.270 5.239 1.00 0.00 O ATOM 241 CB THR A 19 24.023 0.344 7.790 1.00 0.00 C ATOM 242 OG1 THR A 19 22.759 0.606 7.197 1.00 0.00 O ATOM 243 CG2 THR A 19 23.952 0.597 9.303 1.00 0.00 C ATOM 0 H THR A 19 23.855 2.837 7.557 1.00 0.00 H new ATOM 0 HA THR A 19 26.070 0.974 7.563 1.00 0.00 H new ATOM 0 HB THR A 19 24.290 -0.702 7.639 1.00 0.00 H new ATOM 0 HG1 THR A 19 22.075 0.052 7.627 1.00 0.00 H new ATOM 0 HG21 THR A 19 23.176 -0.031 9.741 1.00 0.00 H new ATOM 0 HG22 THR A 19 24.913 0.357 9.758 1.00 0.00 H new ATOM 0 HG23 THR A 19 23.716 1.645 9.486 1.00 0.00 H new ATOM 251 N GLU A 20 25.026 1.915 4.786 1.00 0.00 N ATOM 252 CA GLU A 20 25.063 1.733 3.342 1.00 0.00 C ATOM 253 C GLU A 20 26.461 2.000 2.787 1.00 0.00 C ATOM 254 O GLU A 20 26.682 1.913 1.579 1.00 0.00 O ATOM 255 CB GLU A 20 24.067 2.689 2.697 1.00 0.00 C ATOM 256 CG GLU A 20 22.947 1.945 1.974 1.00 0.00 C ATOM 257 CD GLU A 20 23.524 0.912 1.013 1.00 0.00 C ATOM 258 OE1 GLU A 20 23.905 1.294 -0.114 1.00 0.00 O ATOM 259 OE2 GLU A 20 23.592 -0.277 1.389 1.00 0.00 O ATOM 0 H GLU A 20 24.896 2.881 5.085 1.00 0.00 H new ATOM 0 HA GLU A 20 24.800 0.700 3.113 1.00 0.00 H new ATOM 0 HB2 GLU A 20 23.638 3.336 3.462 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.589 3.334 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.301 1.453 2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 20 22.327 2.654 1.425 1.00 0.00 H new ATOM 266 N TYR A 21 27.399 2.336 3.667 1.00 0.00 N ATOM 267 CA TYR A 21 28.768 2.629 3.254 1.00 0.00 C ATOM 268 C TYR A 21 29.726 1.502 3.630 1.00 0.00 C ATOM 269 O TYR A 21 30.929 1.605 3.393 1.00 0.00 O ATOM 270 CB TYR A 21 29.224 3.928 3.903 1.00 0.00 C ATOM 271 CG TYR A 21 28.718 5.149 3.168 1.00 0.00 C ATOM 272 CD1 TYR A 21 27.396 5.534 3.319 1.00 0.00 C ATOM 273 CD2 TYR A 21 29.559 5.883 2.340 1.00 0.00 C ATOM 274 CE1 TYR A 21 26.914 6.645 2.650 1.00 0.00 C ATOM 275 CE2 TYR A 21 29.071 6.995 1.672 1.00 0.00 C ATOM 276 CZ TYR A 21 27.753 7.371 1.831 1.00 0.00 C ATOM 277 OH TYR A 21 27.273 8.476 1.167 1.00 0.00 O ATOM 0 H TYR A 21 27.236 2.412 4.671 1.00 0.00 H new ATOM 0 HA TYR A 21 28.780 2.726 2.168 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.874 3.958 4.935 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.313 3.952 3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.740 4.965 3.961 1.00 0.00 H new ATOM 0 HD2 TYR A 21 30.591 5.588 2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.883 6.943 2.769 1.00 0.00 H new ATOM 0 HE2 TYR A 21 29.722 7.567 1.027 1.00 0.00 H new ATOM 0 HH TYR A 21 27.992 8.875 0.633 1.00 0.00 H new ATOM 287 N ILE A 22 29.201 0.424 4.206 1.00 0.00 N ATOM 288 CA ILE A 22 30.038 -0.707 4.589 1.00 0.00 C ATOM 289 C ILE A 22 30.104 -1.705 3.445 1.00 0.00 C ATOM 290 O ILE A 22 29.455 -2.750 3.472 1.00 0.00 O ATOM 291 CB ILE A 22 29.489 -1.403 5.836 1.00 0.00 C ATOM 292 CG1 ILE A 22 29.173 -0.395 6.986 1.00 0.00 C ATOM 293 CG2 ILE A 22 30.466 -2.502 6.299 1.00 0.00 C ATOM 294 CD1 ILE A 22 29.060 -1.097 8.342 1.00 0.00 C ATOM 0 H ILE A 22 28.209 0.311 4.416 1.00 0.00 H new ATOM 0 HA ILE A 22 31.036 -0.330 4.814 1.00 0.00 H new ATOM 0 HB ILE A 22 28.540 -1.868 5.570 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.957 0.361 7.032 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.241 0.125 6.767 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.068 -2.992 7.187 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.590 -3.237 5.504 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.432 -2.055 6.534 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.840 -0.361 9.115 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.259 -1.835 8.304 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.001 -1.595 8.573 1.00 0.00 H new ATOM 306 N GLY A 23 30.895 -1.368 2.444 1.00 0.00 N ATOM 307 CA GLY A 23 31.069 -2.216 1.270 1.00 0.00 C ATOM 308 C GLY A 23 31.663 -1.416 0.119 1.00 0.00 C ATOM 309 O GLY A 23 32.587 -1.871 -0.555 1.00 0.00 O ATOM 0 H GLY A 23 31.435 -0.503 2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.722 -3.054 1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.108 -2.636 0.971 1.00 0.00 H new ATOM 313 N TYR A 24 31.125 -0.220 -0.101 1.00 0.00 N ATOM 314 CA TYR A 24 31.600 0.650 -1.172 1.00 0.00 C ATOM 315 C TYR A 24 32.803 1.457 -0.702 1.00 0.00 C ATOM 316 O TYR A 24 33.709 1.752 -1.483 1.00 0.00 O ATOM 317 CB TYR A 24 30.480 1.587 -1.612 1.00 0.00 C ATOM 318 CG TYR A 24 29.175 0.856 -1.860 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.011 0.107 -3.018 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.137 0.924 -0.935 1.00 0.00 C ATOM 321 CE1 TYR A 24 27.823 -0.564 -3.249 1.00 0.00 C ATOM 322 CE2 TYR A 24 26.951 0.249 -1.174 1.00 0.00 C ATOM 323 CZ TYR A 24 26.801 -0.490 -2.327 1.00 0.00 C ATOM 324 OH TYR A 24 25.621 -1.159 -2.560 1.00 0.00 O ATOM 0 H TYR A 24 30.359 0.169 0.449 1.00 0.00 H new ATOM 0 HA TYR A 24 31.903 0.034 -2.019 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.326 2.349 -0.847 1.00 0.00 H new ATOM 0 HB3 TYR A 24 30.781 2.105 -2.522 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.812 0.048 -3.740 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.256 1.503 -0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.697 -1.145 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.145 0.302 -0.457 1.00 0.00 H new ATOM 0 HH TYR A 24 25.005 -1.005 -1.814 1.00 0.00 H new ATOM 334 N ALA A 25 32.810 1.810 0.581 1.00 0.00 N ATOM 335 CA ALA A 25 33.908 2.579 1.157 1.00 0.00 C ATOM 336 C ALA A 25 35.195 1.760 1.150 1.00 0.00 C ATOM 337 O ALA A 25 36.293 2.314 1.213 1.00 0.00 O ATOM 338 CB ALA A 25 33.564 2.992 2.586 1.00 0.00 C ATOM 0 H ALA A 25 32.068 1.576 1.240 1.00 0.00 H new ATOM 0 HA ALA A 25 34.059 3.473 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 25 34.389 3.565 3.008 1.00 0.00 H new ATOM 0 HB2 ALA A 25 32.662 3.604 2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.394 2.102 3.191 1.00 0.00 H new ATOM 344 N TRP A 26 35.054 0.440 1.073 1.00 0.00 N ATOM 345 CA TRP A 26 36.206 -0.455 1.056 1.00 0.00 C ATOM 346 C TRP A 26 36.986 -0.286 -0.242 1.00 0.00 C ATOM 347 O TRP A 26 38.216 -0.350 -0.253 1.00 0.00 O ATOM 348 CB TRP A 26 35.748 -1.905 1.202 1.00 0.00 C ATOM 349 CG TRP A 26 36.125 -2.497 2.523 1.00 0.00 C ATOM 350 CD1 TRP A 26 35.296 -2.722 3.587 1.00 0.00 C ATOM 351 CD2 TRP A 26 37.436 -2.944 2.928 1.00 0.00 C ATOM 352 NE1 TRP A 26 36.025 -3.274 4.604 1.00 0.00 N ATOM 353 CE2 TRP A 26 37.327 -3.423 4.240 1.00 0.00 C ATOM 354 CE3 TRP A 26 38.686 -2.984 2.309 1.00 0.00 C ATOM 355 CZ2 TRP A 26 38.416 -3.931 4.930 1.00 0.00 C ATOM 356 CZ3 TRP A 26 39.780 -3.491 2.995 1.00 0.00 C ATOM 357 CH2 TRP A 26 39.646 -3.959 4.295 1.00 0.00 C ATOM 0 H TRP A 26 34.152 -0.034 1.021 1.00 0.00 H new ATOM 0 HA TRP A 26 36.856 -0.202 1.894 1.00 0.00 H new ATOM 0 HB2 TRP A 26 34.666 -1.954 1.082 1.00 0.00 H new ATOM 0 HB3 TRP A 26 36.185 -2.503 0.402 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.239 -2.500 3.619 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.644 -3.538 5.512 1.00 0.00 H new ATOM 0 HE3 TRP A 26 38.801 -2.621 1.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 38.308 -4.297 5.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 40.746 -3.522 2.513 1.00 0.00 H new ATOM 0 HH2 TRP A 26 40.509 -4.348 4.815 1.00 0.00 H new ATOM 368 N ALA A 27 36.261 -0.071 -1.335 1.00 0.00 N ATOM 369 CA ALA A 27 36.880 0.107 -2.645 1.00 0.00 C ATOM 370 C ALA A 27 37.936 1.204 -2.591 1.00 0.00 C ATOM 371 O ALA A 27 38.945 1.143 -3.295 1.00 0.00 O ATOM 372 CB ALA A 27 35.814 0.461 -3.678 1.00 0.00 C ATOM 0 H ALA A 27 35.243 -0.016 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 27 37.363 -0.827 -2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.282 0.593 -4.654 1.00 0.00 H new ATOM 0 HB2 ALA A 27 35.080 -0.343 -3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.318 1.386 -3.386 1.00 0.00 H new ATOM 378 N MET A 28 37.700 2.206 -1.752 1.00 0.00 N ATOM 379 CA MET A 28 38.629 3.319 -1.601 1.00 0.00 C ATOM 380 C MET A 28 39.774 2.925 -0.675 1.00 0.00 C ATOM 381 O MET A 28 40.944 3.085 -1.021 1.00 0.00 O ATOM 382 CB MET A 28 37.897 4.538 -1.020 1.00 0.00 C ATOM 383 CG MET A 28 37.355 5.517 -2.084 1.00 0.00 C ATOM 384 SD MET A 28 38.548 5.908 -3.378 1.00 0.00 S ATOM 385 CE MET A 28 37.455 6.477 -4.688 1.00 0.00 C ATOM 0 H MET A 28 36.869 2.270 -1.164 1.00 0.00 H new ATOM 0 HA MET A 28 39.032 3.573 -2.581 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.066 4.190 -0.406 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.578 5.076 -0.360 1.00 0.00 H new ATOM 0 HG2 MET A 28 36.464 5.087 -2.541 1.00 0.00 H new ATOM 0 HG3 MET A 28 37.048 6.441 -1.593 1.00 0.00 H new ATOM 0 HE1 MET A 28 38.047 6.756 -5.560 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.765 5.678 -4.959 1.00 0.00 H new ATOM 0 HE3 MET A 28 36.890 7.342 -4.341 1.00 0.00 H new ATOM 395 N VAL A 29 39.433 2.408 0.502 1.00 0.00 N ATOM 396 CA VAL A 29 40.433 1.992 1.476 1.00 0.00 C ATOM 397 C VAL A 29 41.477 1.094 0.819 1.00 0.00 C ATOM 398 O VAL A 29 42.615 1.011 1.279 1.00 0.00 O ATOM 399 CB VAL A 29 39.746 1.261 2.626 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.773 0.723 3.613 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.763 2.191 3.333 1.00 0.00 C ATOM 0 H VAL A 29 38.469 2.268 0.803 1.00 0.00 H new ATOM 0 HA VAL A 29 40.943 2.873 1.866 1.00 0.00 H new ATOM 0 HB VAL A 29 39.193 0.416 2.215 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.261 0.206 4.425 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.439 0.028 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.355 1.550 4.020 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.280 1.656 4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.299 3.053 3.729 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.007 2.528 2.624 1.00 0.00 H new ATOM 411 N VAL A 30 41.083 0.425 -0.260 1.00 0.00 N ATOM 412 CA VAL A 30 41.977 -0.460 -0.984 1.00 0.00 C ATOM 413 C VAL A 30 42.889 0.353 -1.899 1.00 0.00 C ATOM 414 O VAL A 30 44.064 0.027 -2.071 1.00 0.00 O ATOM 415 CB VAL A 30 41.143 -1.454 -1.788 1.00 0.00 C ATOM 416 CG1 VAL A 30 42.017 -2.263 -2.733 1.00 0.00 C ATOM 417 CG2 VAL A 30 40.373 -2.380 -0.850 1.00 0.00 C ATOM 0 H VAL A 30 40.143 0.483 -0.651 1.00 0.00 H new ATOM 0 HA VAL A 30 42.607 -1.008 -0.284 1.00 0.00 H new ATOM 0 HB VAL A 30 40.430 -0.890 -2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 30 41.397 -2.963 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 30 42.522 -1.591 -3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 30 42.760 -2.816 -2.158 1.00 0.00 H new ATOM 0 HG21 VAL A 30 39.783 -3.084 -1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 30 41.076 -2.930 -0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.710 -1.789 -0.218 1.00 0.00 H new ATOM 427 N VAL A 31 42.340 1.415 -2.483 1.00 0.00 N ATOM 428 CA VAL A 31 43.092 2.279 -3.377 1.00 0.00 C ATOM 429 C VAL A 31 44.033 3.185 -2.587 1.00 0.00 C ATOM 430 O VAL A 31 45.002 3.715 -3.134 1.00 0.00 O ATOM 431 CB VAL A 31 42.116 3.108 -4.205 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.855 4.131 -5.056 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.264 2.200 -5.087 1.00 0.00 C ATOM 0 H VAL A 31 41.369 1.696 -2.349 1.00 0.00 H new ATOM 0 HA VAL A 31 43.702 1.667 -4.042 1.00 0.00 H new ATOM 0 HB VAL A 31 41.462 3.646 -3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.136 4.709 -5.637 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.421 4.801 -4.409 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.538 3.617 -5.732 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.572 2.806 -5.672 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.910 1.636 -5.759 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.700 1.509 -4.460 1.00 0.00 H new ATOM 443 N ILE A 32 43.748 3.356 -1.304 1.00 0.00 N ATOM 444 CA ILE A 32 44.574 4.195 -0.441 1.00 0.00 C ATOM 445 C ILE A 32 45.667 3.356 0.213 1.00 0.00 C ATOM 446 O ILE A 32 46.809 3.798 0.338 1.00 0.00 O ATOM 447 CB ILE A 32 43.711 4.864 0.627 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.670 5.773 -0.029 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.576 5.662 1.601 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.872 6.553 1.014 1.00 0.00 C ATOM 0 H ILE A 32 42.951 2.925 -0.835 1.00 0.00 H new ATOM 0 HA ILE A 32 45.042 4.971 -1.047 1.00 0.00 H new ATOM 0 HB ILE A 32 43.194 4.086 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.167 6.470 -0.704 1.00 0.00 H new ATOM 0 HG13 ILE A 32 41.991 5.173 -0.634 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.940 6.130 2.353 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.285 4.994 2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.121 6.433 1.056 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.142 7.188 0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.355 5.855 1.673 1.00 0.00 H new ATOM 0 HD13 ILE A 32 42.549 7.173 1.602 1.00 0.00 H new ATOM 462 N VAL A 33 45.312 2.143 0.625 1.00 0.00 N ATOM 463 CA VAL A 33 46.251 1.241 1.256 1.00 0.00 C ATOM 464 C VAL A 33 47.228 0.706 0.215 1.00 0.00 C ATOM 465 O VAL A 33 48.441 0.798 0.385 1.00 0.00 O ATOM 466 CB VAL A 33 45.471 0.102 1.909 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.402 -1.007 2.362 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.652 0.621 3.088 1.00 0.00 C ATOM 0 H VAL A 33 44.369 1.765 0.529 1.00 0.00 H new ATOM 0 HA VAL A 33 46.825 1.765 2.021 1.00 0.00 H new ATOM 0 HB VAL A 33 44.790 -0.309 1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.820 -1.805 2.823 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.942 -1.403 1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.114 -0.611 3.087 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.103 -0.204 3.541 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.319 1.062 3.828 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.948 1.376 2.738 1.00 0.00 H new ATOM 478 N GLY A 34 46.692 0.152 -0.868 1.00 0.00 N ATOM 479 CA GLY A 34 47.520 -0.394 -1.940 1.00 0.00 C ATOM 480 C GLY A 34 48.596 0.605 -2.350 1.00 0.00 C ATOM 481 O GLY A 34 49.657 0.222 -2.841 1.00 0.00 O ATOM 0 H GLY A 34 45.688 0.069 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.985 -1.323 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.896 -0.638 -2.800 1.00 0.00 H new ATOM 485 N ALA A 35 48.311 1.887 -2.143 1.00 0.00 N ATOM 486 CA ALA A 35 49.251 2.949 -2.486 1.00 0.00 C ATOM 487 C ALA A 35 50.468 2.903 -1.568 1.00 0.00 C ATOM 488 O ALA A 35 51.542 3.382 -1.927 1.00 0.00 O ATOM 489 CB ALA A 35 48.564 4.306 -2.372 1.00 0.00 C ATOM 0 H ALA A 35 47.434 2.216 -1.738 1.00 0.00 H new ATOM 0 HA ALA A 35 49.585 2.801 -3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.271 5.095 -2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.715 4.343 -3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.214 4.452 -1.350 1.00 0.00 H new ATOM 495 N THR A 36 50.295 2.324 -0.383 1.00 0.00 N ATOM 496 CA THR A 36 51.387 2.222 0.580 1.00 0.00 C ATOM 497 C THR A 36 52.266 1.017 0.250 1.00 0.00 C ATOM 498 O THR A 36 53.492 1.120 0.224 1.00 0.00 O ATOM 499 CB THR A 36 50.823 2.146 2.014 1.00 0.00 C ATOM 500 OG1 THR A 36 51.701 2.812 2.907 1.00 0.00 O ATOM 501 CG2 THR A 36 50.603 0.705 2.492 1.00 0.00 C ATOM 0 H THR A 36 49.413 1.920 -0.068 1.00 0.00 H new ATOM 0 HA THR A 36 52.012 3.113 0.518 1.00 0.00 H new ATOM 0 HB THR A 36 49.848 2.633 2.000 1.00 0.00 H new ATOM 0 HG1 THR A 36 51.340 2.764 3.817 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.205 0.715 3.507 1.00 0.00 H new ATOM 0 HG22 THR A 36 49.895 0.206 1.830 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.552 0.169 2.479 1.00 0.00 H new ATOM 509 N ILE A 37 51.629 -0.122 -0.010 1.00 0.00 N ATOM 510 CA ILE A 37 52.351 -1.345 -0.345 1.00 0.00 C ATOM 511 C ILE A 37 53.342 -1.073 -1.471 1.00 0.00 C ATOM 512 O ILE A 37 54.398 -1.700 -1.549 1.00 0.00 O ATOM 513 CB ILE A 37 51.364 -2.432 -0.761 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.420 -2.758 0.387 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.098 -3.691 -1.217 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.453 -3.877 0.012 1.00 0.00 C ATOM 0 H ILE A 37 50.614 -0.223 0.005 1.00 0.00 H new ATOM 0 HA ILE A 37 52.902 -1.686 0.531 1.00 0.00 H new ATOM 0 HB ILE A 37 50.780 -2.056 -1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.998 -3.053 1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.857 -1.866 0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.372 -4.450 -1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.735 -3.452 -2.069 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.712 -4.070 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.793 -4.085 0.854 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.858 -3.571 -0.848 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.016 -4.776 -0.238 1.00 0.00 H new ATOM 528 N GLY A 38 52.995 -0.127 -2.337 1.00 0.00 N ATOM 529 CA GLY A 38 53.852 0.240 -3.457 1.00 0.00 C ATOM 530 C GLY A 38 55.160 0.824 -2.961 1.00 0.00 C ATOM 531 O GLY A 38 56.223 0.219 -3.109 1.00 0.00 O ATOM 0 H GLY A 38 52.124 0.400 -2.284 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.050 -0.637 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.341 0.965 -4.090 1.00 0.00 H new ATOM 535 N ILE A 39 55.074 2.008 -2.376 1.00 0.00 N ATOM 536 CA ILE A 39 56.244 2.692 -1.855 1.00 0.00 C ATOM 537 C ILE A 39 56.950 1.826 -0.820 1.00 0.00 C ATOM 538 O ILE A 39 58.177 1.845 -0.715 1.00 0.00 O ATOM 539 CB ILE A 39 55.827 4.021 -1.239 1.00 0.00 C ATOM 540 CG1 ILE A 39 55.099 4.884 -2.269 1.00 0.00 C ATOM 541 CG2 ILE A 39 57.039 4.756 -0.694 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.814 5.468 -1.694 1.00 0.00 C ATOM 0 H ILE A 39 54.199 2.517 -2.250 1.00 0.00 H new ATOM 0 HA ILE A 39 56.939 2.881 -2.673 1.00 0.00 H new ATOM 0 HB ILE A 39 55.144 3.819 -0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.753 5.692 -2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.866 4.285 -3.149 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.724 5.704 -0.257 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.521 4.146 0.071 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.744 4.946 -1.504 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.320 6.077 -2.451 1.00 0.00 H new ATOM 0 HD12 ILE A 39 53.151 4.658 -1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 39 54.051 6.087 -0.829 1.00 0.00 H new ATOM 554 N LYS A 40 56.172 1.062 -0.059 1.00 0.00 N ATOM 555 CA LYS A 40 56.725 0.186 0.960 1.00 0.00 C ATOM 556 C LYS A 40 57.618 -0.865 0.315 1.00 0.00 C ATOM 557 O LYS A 40 58.765 -1.056 0.721 1.00 0.00 O ATOM 558 CB LYS A 40 55.591 -0.485 1.721 1.00 0.00 C ATOM 559 CG LYS A 40 55.999 -0.786 3.152 1.00 0.00 C ATOM 560 CD LYS A 40 55.401 0.241 4.112 1.00 0.00 C ATOM 561 CE LYS A 40 56.315 1.458 4.295 1.00 0.00 C ATOM 562 NZ LYS A 40 57.750 1.060 4.373 1.00 0.00 N ATOM 0 H LYS A 40 55.155 1.034 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 40 57.325 0.774 1.655 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.714 0.162 1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.308 -1.409 1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.665 -1.786 3.428 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.086 -0.779 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.432 0.569 3.735 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.224 -0.228 5.080 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.173 2.149 3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 40 56.035 1.991 5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 58.252 1.698 5.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.821 0.083 4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 58.179 1.121 3.428 1.00 0.00 H new ATOM 576 N LEU A 41 57.084 -1.537 -0.698 1.00 0.00 N ATOM 577 CA LEU A 41 57.826 -2.568 -1.415 1.00 0.00 C ATOM 578 C LEU A 41 59.143 -2.005 -1.942 1.00 0.00 C ATOM 579 O LEU A 41 60.090 -2.749 -2.194 1.00 0.00 O ATOM 580 CB LEU A 41 56.985 -3.089 -2.578 1.00 0.00 C ATOM 581 CG LEU A 41 56.077 -4.247 -2.150 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.281 -4.770 -3.344 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.882 -5.382 -1.513 1.00 0.00 C ATOM 0 H LEU A 41 56.136 -1.386 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 41 58.045 -3.386 -0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.376 -2.278 -2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.642 -3.420 -3.382 1.00 0.00 H new ATOM 0 HG LEU A 41 55.383 -3.865 -1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.641 -5.592 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.665 -3.968 -3.750 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.968 -5.124 -4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.208 -6.187 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.609 -5.760 -2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.404 -5.008 -0.632 1.00 0.00 H new ATOM 595 N PHE A 42 59.192 -0.687 -2.116 1.00 0.00 N ATOM 596 CA PHE A 42 60.388 -0.018 -2.623 1.00 0.00 C ATOM 597 C PHE A 42 61.463 0.078 -1.544 1.00 0.00 C ATOM 598 O PHE A 42 62.655 0.059 -1.845 1.00 0.00 O ATOM 599 CB PHE A 42 60.028 1.381 -3.115 1.00 0.00 C ATOM 600 CG PHE A 42 60.953 1.877 -4.197 1.00 0.00 C ATOM 601 CD1 PHE A 42 62.196 2.392 -3.863 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.564 1.819 -5.525 1.00 0.00 C ATOM 603 CE1 PHE A 42 63.046 2.848 -4.856 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.414 2.276 -6.518 1.00 0.00 C ATOM 605 CZ PHE A 42 62.656 2.789 -6.184 1.00 0.00 C ATOM 0 H PHE A 42 58.415 -0.059 -1.913 1.00 0.00 H new ATOM 0 HA PHE A 42 60.784 -0.608 -3.450 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.005 1.376 -3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 42 60.055 2.075 -2.275 1.00 0.00 H new ATOM 0 HD1 PHE A 42 62.501 2.437 -2.828 1.00 0.00 H new ATOM 0 HD2 PHE A 42 59.596 1.417 -5.786 1.00 0.00 H new ATOM 0 HE1 PHE A 42 64.014 3.250 -4.595 1.00 0.00 H new ATOM 0 HE2 PHE A 42 61.108 2.232 -7.553 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.320 3.143 -6.958 1.00 0.00 H new ATOM 615 N LYS A 43 61.039 0.193 -0.289 1.00 0.00 N ATOM 616 CA LYS A 43 61.977 0.306 0.825 1.00 0.00 C ATOM 617 C LYS A 43 62.479 -1.065 1.272 1.00 0.00 C ATOM 618 O LYS A 43 63.454 -1.160 2.019 1.00 0.00 O ATOM 619 CB LYS A 43 61.309 1.018 1.996 1.00 0.00 C ATOM 620 CG LYS A 43 60.936 2.458 1.614 1.00 0.00 C ATOM 621 CD LYS A 43 62.017 3.485 2.001 1.00 0.00 C ATOM 622 CE LYS A 43 62.178 4.576 0.935 1.00 0.00 C ATOM 623 NZ LYS A 43 60.931 4.759 0.135 1.00 0.00 N ATOM 0 H LYS A 43 60.056 0.210 -0.018 1.00 0.00 H new ATOM 0 HA LYS A 43 62.835 0.886 0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.414 0.473 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.981 1.027 2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.763 2.509 0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.998 2.725 2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.756 3.945 2.954 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.969 2.974 2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 43 62.443 5.518 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 43 63.001 4.315 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.954 5.685 -0.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.864 4.007 -0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.105 4.712 0.765 1.00 0.00 H new ATOM 637 N LYS A 44 61.814 -2.128 0.825 1.00 0.00 N ATOM 638 CA LYS A 44 62.204 -3.485 1.198 1.00 0.00 C ATOM 639 C LYS A 44 63.362 -3.969 0.336 1.00 0.00 C ATOM 640 O LYS A 44 64.405 -4.374 0.850 1.00 0.00 O ATOM 641 CB LYS A 44 61.014 -4.429 1.051 1.00 0.00 C ATOM 642 CG LYS A 44 61.396 -5.869 1.386 1.00 0.00 C ATOM 643 CD LYS A 44 61.418 -6.742 0.124 1.00 0.00 C ATOM 644 CE LYS A 44 61.524 -8.248 0.454 1.00 0.00 C ATOM 645 NZ LYS A 44 62.040 -8.477 1.837 1.00 0.00 N ATOM 0 H LYS A 44 61.005 -2.076 0.206 1.00 0.00 H new ATOM 0 HA LYS A 44 62.529 -3.477 2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.207 -4.104 1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.634 -4.380 0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 44 62.377 -5.887 1.862 1.00 0.00 H new ATOM 0 HG3 LYS A 44 60.686 -6.279 2.104 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.512 -6.562 -0.455 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.260 -6.450 -0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 44 60.544 -8.713 0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 44 62.184 -8.732 -0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 62.274 -9.483 1.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 62.894 -7.903 1.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 61.312 -8.205 2.528 1.00 0.00 H new ATOM 659 N PHE A 45 63.173 -3.923 -0.976 1.00 0.00 N ATOM 660 CA PHE A 45 64.195 -4.354 -1.917 1.00 0.00 C ATOM 661 C PHE A 45 65.486 -3.580 -1.699 1.00 0.00 C ATOM 662 O PHE A 45 66.569 -4.056 -2.035 1.00 0.00 O ATOM 663 CB PHE A 45 63.706 -4.125 -3.340 1.00 0.00 C ATOM 664 CG PHE A 45 62.985 -5.332 -3.917 1.00 0.00 C ATOM 665 CD1 PHE A 45 63.715 -6.402 -4.427 1.00 0.00 C ATOM 666 CD2 PHE A 45 61.594 -5.379 -3.938 1.00 0.00 C ATOM 667 CE1 PHE A 45 63.059 -7.503 -4.952 1.00 0.00 C ATOM 668 CE2 PHE A 45 60.945 -6.484 -4.466 1.00 0.00 C ATOM 669 CZ PHE A 45 61.676 -7.543 -4.970 1.00 0.00 C ATOM 0 H PHE A 45 62.315 -3.589 -1.414 1.00 0.00 H new ATOM 0 HA PHE A 45 64.389 -5.414 -1.756 1.00 0.00 H new ATOM 0 HB2 PHE A 45 63.035 -3.266 -3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.556 -3.877 -3.976 1.00 0.00 H new ATOM 0 HD1 PHE A 45 64.795 -6.374 -4.413 1.00 0.00 H new ATOM 0 HD2 PHE A 45 61.020 -4.554 -3.543 1.00 0.00 H new ATOM 0 HE1 PHE A 45 63.628 -8.331 -5.348 1.00 0.00 H new ATOM 0 HE2 PHE A 45 59.866 -6.518 -4.484 1.00 0.00 H new ATOM 0 HZ PHE A 45 61.167 -8.403 -5.379 1.00 0.00 H new ATOM 679 N THR A 46 65.364 -2.380 -1.150 1.00 0.00 N ATOM 680 CA THR A 46 66.514 -1.531 -0.903 1.00 0.00 C ATOM 681 C THR A 46 67.078 -1.766 0.494 1.00 0.00 C ATOM 682 O THR A 46 68.234 -1.442 0.766 1.00 0.00 O ATOM 683 CB THR A 46 66.096 -0.081 -1.073 1.00 0.00 C ATOM 684 OG1 THR A 46 65.149 0.272 -0.077 1.00 0.00 O ATOM 685 CG2 THR A 46 65.506 0.148 -2.464 1.00 0.00 C ATOM 0 H THR A 46 64.473 -1.973 -0.867 1.00 0.00 H new ATOM 0 HA THR A 46 67.301 -1.774 -1.617 1.00 0.00 H new ATOM 0 HB THR A 46 66.978 0.550 -0.964 1.00 0.00 H new ATOM 0 HG1 THR A 46 64.886 1.209 -0.193 1.00 0.00 H new ATOM 0 HG21 THR A 46 65.212 1.193 -2.567 1.00 0.00 H new ATOM 0 HG22 THR A 46 66.252 -0.096 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.632 -0.490 -2.598 1.00 0.00 H new ATOM 693 N SER A 47 66.262 -2.334 1.378 1.00 0.00 N ATOM 694 CA SER A 47 66.689 -2.614 2.745 1.00 0.00 C ATOM 695 C SER A 47 67.701 -3.756 2.763 1.00 0.00 C ATOM 696 O SER A 47 68.504 -3.870 3.688 1.00 0.00 O ATOM 697 CB SER A 47 65.480 -2.976 3.601 1.00 0.00 C ATOM 698 OG SER A 47 65.854 -3.076 4.968 1.00 0.00 O ATOM 0 H SER A 47 65.302 -2.609 1.172 1.00 0.00 H new ATOM 0 HA SER A 47 67.164 -1.722 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.704 -2.220 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.057 -3.922 3.263 1.00 0.00 H new ATOM 0 HG SER A 47 65.068 -3.307 5.506 1.00 0.00 H new ATOM 704 N LYS A 48 67.655 -4.600 1.734 1.00 0.00 N ATOM 705 CA LYS A 48 68.560 -5.740 1.619 1.00 0.00 C ATOM 706 C LYS A 48 69.995 -5.339 1.946 1.00 0.00 C ATOM 707 O LYS A 48 70.789 -6.163 2.399 1.00 0.00 O ATOM 708 CB LYS A 48 68.506 -6.302 0.202 1.00 0.00 C ATOM 709 CG LYS A 48 67.136 -6.900 -0.115 1.00 0.00 C ATOM 710 CD LYS A 48 67.145 -8.421 0.038 1.00 0.00 C ATOM 711 CE LYS A 48 67.717 -9.106 -1.202 1.00 0.00 C ATOM 712 NZ LYS A 48 68.010 -10.544 -0.938 1.00 0.00 N ATOM 0 H LYS A 48 66.994 -4.513 0.962 1.00 0.00 H new ATOM 0 HA LYS A 48 68.239 -6.498 2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.732 -5.511 -0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 48 69.273 -7.067 0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.387 -6.470 0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 48 66.848 -6.636 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 48 67.736 -8.696 0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 48 66.130 -8.776 0.215 1.00 0.00 H new ATOM 0 HE2 LYS A 48 67.009 -9.022 -2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 48 68.630 -8.598 -1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 68.397 -10.983 -1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 68.704 -10.621 -0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 67.133 -11.032 -0.665 1.00 0.00 H new ATOM 726 N ALA A 49 70.324 -4.073 1.699 1.00 0.00 N ATOM 727 CA ALA A 49 71.667 -3.553 1.946 1.00 0.00 C ATOM 728 C ALA A 49 72.247 -4.100 3.248 1.00 0.00 C ATOM 729 O ALA A 49 73.259 -4.800 3.241 1.00 0.00 O ATOM 730 CB ALA A 49 71.633 -2.029 1.997 1.00 0.00 C ATOM 0 H ALA A 49 69.673 -3.383 1.325 1.00 0.00 H new ATOM 0 HA ALA A 49 72.308 -3.879 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 49 72.638 -1.649 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.267 -1.641 1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 49 70.970 -1.707 2.800 1.00 0.00 H new ATOM 736 N SER A 50 71.602 -3.776 4.363 1.00 0.00 N ATOM 737 CA SER A 50 72.055 -4.235 5.670 1.00 0.00 C ATOM 738 C SER A 50 72.127 -5.756 5.704 1.00 0.00 C ATOM 739 O SER A 50 71.099 -6.394 6.014 1.00 0.00 O ATOM 740 CB SER A 50 71.108 -3.734 6.753 1.00 0.00 C ATOM 741 OG SER A 50 71.491 -2.435 7.183 1.00 0.00 O ATOM 742 OXT SER A 50 73.211 -6.308 5.421 1.00 0.00 O ATOM 0 H SER A 50 70.763 -3.197 4.388 1.00 0.00 H new ATOM 0 HA SER A 50 73.052 -3.835 5.854 1.00 0.00 H new ATOM 0 HB2 SER A 50 70.087 -3.711 6.371 1.00 0.00 H new ATOM 0 HB3 SER A 50 71.116 -4.421 7.599 1.00 0.00 H new ATOM 0 HG SER A 50 70.873 -2.125 7.878 1.00 0.00 H new TER 748 SER A 50