USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ -161:sc= -0.0205 (180deg=-0.514) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0.0254 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.291 X(o=-0.29,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.229 8.365 -27.063 1.00 0.00 N ATOM 2 CA ARG A 1 32.753 7.147 -26.383 1.00 0.00 C ATOM 3 C ARG A 1 33.651 7.564 -25.223 1.00 0.00 C ATOM 4 O ARG A 1 33.315 7.347 -24.059 1.00 0.00 O ATOM 5 CB ARG A 1 33.545 6.309 -27.389 1.00 0.00 C ATOM 6 CG ARG A 1 32.613 5.852 -28.514 1.00 0.00 C ATOM 7 CD ARG A 1 33.376 4.935 -29.471 1.00 0.00 C ATOM 8 NE ARG A 1 32.563 4.654 -30.658 1.00 0.00 N ATOM 9 CZ ARG A 1 33.074 4.219 -31.819 1.00 0.00 C ATOM 10 NH1 ARG A 1 34.359 4.008 -31.983 1.00 0.00 N ATOM 11 NH2 ARG A 1 32.266 3.998 -32.820 1.00 0.00 N ATOM 0 H1 ARG A 1 31.390 8.115 -27.625 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.969 9.076 -26.350 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.962 8.755 -27.689 1.00 0.00 H new ATOM 0 HA ARG A 1 31.926 6.552 -25.996 1.00 0.00 H new ATOM 0 HB2 ARG A 1 34.368 6.894 -27.799 1.00 0.00 H new ATOM 0 HB3 ARG A 1 33.985 5.444 -26.892 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.754 5.326 -28.097 1.00 0.00 H new ATOM 0 HG3 ARG A 1 32.226 6.717 -29.053 1.00 0.00 H new ATOM 0 HD2 ARG A 1 34.314 5.405 -29.767 1.00 0.00 H new ATOM 0 HD3 ARG A 1 33.631 4.003 -28.967 1.00 0.00 H new ATOM 0 HE ARG A 1 31.555 4.797 -30.598 1.00 0.00 H new ATOM 0 HH11 ARG A 1 35.006 4.175 -31.212 1.00 0.00 H new ATOM 0 HH12 ARG A 1 34.711 3.677 -32.881 1.00 0.00 H new ATOM 0 HH21 ARG A 1 31.264 4.156 -32.711 1.00 0.00 H new ATOM 0 HH22 ARG A 1 32.636 3.667 -33.711 1.00 0.00 H new ATOM 25 N SER A 2 34.800 8.149 -25.547 1.00 0.00 N ATOM 26 CA SER A 2 35.721 8.629 -24.520 1.00 0.00 C ATOM 27 C SER A 2 35.062 9.640 -23.576 1.00 0.00 C ATOM 28 O SER A 2 35.487 9.790 -22.432 1.00 0.00 O ATOM 29 CB SER A 2 36.939 9.275 -25.183 1.00 0.00 C ATOM 30 OG SER A 2 37.538 8.341 -26.070 1.00 0.00 O ATOM 0 H SER A 2 35.115 8.302 -26.505 1.00 0.00 H new ATOM 0 HA SER A 2 36.023 7.767 -23.925 1.00 0.00 H new ATOM 0 HB2 SER A 2 36.640 10.171 -25.727 1.00 0.00 H new ATOM 0 HB3 SER A 2 37.658 9.587 -24.425 1.00 0.00 H new ATOM 0 HG SER A 2 38.318 8.751 -26.499 1.00 0.00 H new ATOM 36 N LEU A 3 34.039 10.346 -24.058 1.00 0.00 N ATOM 37 CA LEU A 3 33.353 11.350 -23.245 1.00 0.00 C ATOM 38 C LEU A 3 32.797 10.761 -21.944 1.00 0.00 C ATOM 39 O LEU A 3 32.619 11.483 -20.962 1.00 0.00 O ATOM 40 CB LEU A 3 32.214 11.965 -24.062 1.00 0.00 C ATOM 41 CG LEU A 3 31.611 13.158 -23.314 1.00 0.00 C ATOM 42 CD1 LEU A 3 32.622 14.305 -23.275 1.00 0.00 C ATOM 43 CD2 LEU A 3 30.346 13.624 -24.038 1.00 0.00 C ATOM 0 H LEU A 3 33.669 10.242 -25.003 1.00 0.00 H new ATOM 0 HA LEU A 3 34.081 12.113 -22.970 1.00 0.00 H new ATOM 0 HB2 LEU A 3 32.587 12.287 -25.034 1.00 0.00 H new ATOM 0 HB3 LEU A 3 31.444 11.216 -24.248 1.00 0.00 H new ATOM 0 HG LEU A 3 31.363 12.858 -22.296 1.00 0.00 H new ATOM 0 HD11 LEU A 3 32.190 15.152 -22.742 1.00 0.00 H new ATOM 0 HD12 LEU A 3 33.526 13.976 -22.762 1.00 0.00 H new ATOM 0 HD13 LEU A 3 32.871 14.605 -24.293 1.00 0.00 H new ATOM 0 HD21 LEU A 3 29.915 14.473 -23.507 1.00 0.00 H new ATOM 0 HD22 LEU A 3 30.598 13.922 -25.056 1.00 0.00 H new ATOM 0 HD23 LEU A 3 29.623 12.809 -24.067 1.00 0.00 H new ATOM 55 N LEU A 4 32.510 9.459 -21.931 1.00 0.00 N ATOM 56 CA LEU A 4 31.946 8.820 -20.742 1.00 0.00 C ATOM 57 C LEU A 4 32.844 9.000 -19.515 1.00 0.00 C ATOM 58 O LEU A 4 32.357 9.014 -18.384 1.00 0.00 O ATOM 59 CB LEU A 4 31.741 7.327 -21.014 1.00 0.00 C ATOM 60 CG LEU A 4 31.001 6.681 -19.840 1.00 0.00 C ATOM 61 CD1 LEU A 4 29.554 7.179 -19.813 1.00 0.00 C ATOM 62 CD2 LEU A 4 31.012 5.161 -20.008 1.00 0.00 C ATOM 0 H LEU A 4 32.657 8.832 -22.722 1.00 0.00 H new ATOM 0 HA LEU A 4 30.991 9.299 -20.527 1.00 0.00 H new ATOM 0 HB2 LEU A 4 31.172 7.191 -21.933 1.00 0.00 H new ATOM 0 HB3 LEU A 4 32.705 6.839 -21.161 1.00 0.00 H new ATOM 0 HG LEU A 4 31.495 6.949 -18.906 1.00 0.00 H new ATOM 0 HD11 LEU A 4 29.027 6.719 -18.977 1.00 0.00 H new ATOM 0 HD12 LEU A 4 29.544 8.263 -19.696 1.00 0.00 H new ATOM 0 HD13 LEU A 4 29.059 6.910 -20.746 1.00 0.00 H new ATOM 0 HD21 LEU A 4 30.486 4.699 -19.173 1.00 0.00 H new ATOM 0 HD22 LEU A 4 30.516 4.895 -20.942 1.00 0.00 H new ATOM 0 HD23 LEU A 4 32.042 4.805 -20.029 1.00 0.00 H new ATOM 74 N GLU A 5 34.149 9.144 -19.732 1.00 0.00 N ATOM 75 CA GLU A 5 35.085 9.343 -18.622 1.00 0.00 C ATOM 76 C GLU A 5 35.227 10.822 -18.232 1.00 0.00 C ATOM 77 O GLU A 5 35.660 11.133 -17.122 1.00 0.00 O ATOM 78 CB GLU A 5 36.453 8.778 -19.019 1.00 0.00 C ATOM 79 CG GLU A 5 37.391 8.752 -17.804 1.00 0.00 C ATOM 80 CD GLU A 5 38.794 8.259 -18.177 1.00 0.00 C ATOM 81 OE1 GLU A 5 39.041 7.974 -19.341 1.00 0.00 O ATOM 82 OE2 GLU A 5 39.614 8.172 -17.278 1.00 0.00 O ATOM 0 H GLU A 5 34.582 9.127 -20.655 1.00 0.00 H new ATOM 0 HA GLU A 5 34.689 8.820 -17.751 1.00 0.00 H new ATOM 0 HB2 GLU A 5 36.336 7.771 -19.418 1.00 0.00 H new ATOM 0 HB3 GLU A 5 36.889 9.386 -19.811 1.00 0.00 H new ATOM 0 HG2 GLU A 5 37.459 9.752 -17.376 1.00 0.00 H new ATOM 0 HG3 GLU A 5 36.971 8.104 -17.035 1.00 0.00 H new ATOM 89 N GLY A 6 34.832 11.734 -19.119 1.00 0.00 N ATOM 90 CA GLY A 6 34.882 13.165 -18.822 1.00 0.00 C ATOM 91 C GLY A 6 33.559 13.725 -18.281 1.00 0.00 C ATOM 92 O GLY A 6 33.438 14.937 -18.107 1.00 0.00 O ATOM 0 H GLY A 6 34.475 11.508 -20.047 1.00 0.00 H new ATOM 0 HA2 GLY A 6 35.671 13.349 -18.092 1.00 0.00 H new ATOM 0 HA3 GLY A 6 35.153 13.707 -19.728 1.00 0.00 H new ATOM 96 N GLU A 7 32.574 12.866 -18.011 1.00 0.00 N ATOM 97 CA GLU A 7 31.258 13.336 -17.591 1.00 0.00 C ATOM 98 C GLU A 7 31.217 13.526 -16.078 1.00 0.00 C ATOM 99 O GLU A 7 31.895 12.820 -15.332 1.00 0.00 O ATOM 100 CB GLU A 7 30.192 12.324 -18.022 1.00 0.00 C ATOM 101 CG GLU A 7 28.791 12.902 -17.784 1.00 0.00 C ATOM 102 CD GLU A 7 27.690 11.893 -18.133 1.00 0.00 C ATOM 103 OE1 GLU A 7 28.001 10.771 -18.511 1.00 0.00 O ATOM 104 OE2 GLU A 7 26.534 12.263 -18.016 1.00 0.00 O ATOM 0 H GLU A 7 32.663 11.852 -18.075 1.00 0.00 H new ATOM 0 HA GLU A 7 31.057 14.297 -18.064 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.318 12.078 -19.076 1.00 0.00 H new ATOM 0 HB3 GLU A 7 30.312 11.397 -17.462 1.00 0.00 H new ATOM 0 HG2 GLU A 7 28.693 13.199 -16.740 1.00 0.00 H new ATOM 0 HG3 GLU A 7 28.663 13.802 -18.385 1.00 0.00 H new ATOM 111 N ILE A 8 30.416 14.490 -15.636 1.00 0.00 N ATOM 112 CA ILE A 8 30.328 14.820 -14.219 1.00 0.00 C ATOM 113 C ILE A 8 29.427 13.820 -13.482 1.00 0.00 C ATOM 114 O ILE A 8 28.442 13.358 -14.061 1.00 0.00 O ATOM 115 CB ILE A 8 29.786 16.244 -14.043 1.00 0.00 C ATOM 116 CG1 ILE A 8 28.366 16.355 -14.637 1.00 0.00 C ATOM 117 CG2 ILE A 8 30.731 17.222 -14.749 1.00 0.00 C ATOM 118 CD1 ILE A 8 27.306 16.118 -13.554 1.00 0.00 C ATOM 0 H ILE A 8 29.819 15.056 -16.239 1.00 0.00 H new ATOM 0 HA ILE A 8 31.329 14.763 -13.790 1.00 0.00 H new ATOM 0 HB ILE A 8 29.731 16.485 -12.981 1.00 0.00 H new ATOM 0 HG12 ILE A 8 28.227 17.342 -15.079 1.00 0.00 H new ATOM 0 HG13 ILE A 8 28.244 15.627 -15.439 1.00 0.00 H new ATOM 0 HG21 ILE A 8 30.357 18.239 -14.631 1.00 0.00 H new ATOM 0 HG22 ILE A 8 31.726 17.148 -14.309 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.784 16.975 -15.809 1.00 0.00 H new ATOM 0 HD11 ILE A 8 26.312 16.201 -13.994 1.00 0.00 H new ATOM 0 HD12 ILE A 8 27.434 15.121 -13.131 1.00 0.00 H new ATOM 0 HD13 ILE A 8 27.418 16.863 -12.766 1.00 0.00 H new ATOM 130 N PRO A 9 29.739 13.443 -12.256 1.00 0.00 N ATOM 131 CA PRO A 9 28.883 12.480 -11.496 1.00 0.00 C ATOM 132 C PRO A 9 27.514 13.077 -11.177 1.00 0.00 C ATOM 133 O PRO A 9 27.385 14.288 -10.993 1.00 0.00 O ATOM 134 CB PRO A 9 29.667 12.193 -10.213 1.00 0.00 C ATOM 135 CG PRO A 9 30.563 13.369 -10.029 1.00 0.00 C ATOM 136 CD PRO A 9 30.880 13.888 -11.430 1.00 0.00 C ATOM 0 HA PRO A 9 28.682 11.576 -12.071 1.00 0.00 H new ATOM 0 HB2 PRO A 9 28.997 12.072 -9.362 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.241 11.271 -10.301 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.077 14.139 -9.430 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.475 13.085 -9.504 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.977 14.974 -11.439 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.821 13.481 -11.801 1.00 0.00 H new ATOM 144 N PHE A 10 26.494 12.226 -11.116 1.00 0.00 N ATOM 145 CA PHE A 10 25.131 12.696 -10.890 1.00 0.00 C ATOM 146 C PHE A 10 25.049 13.531 -9.607 1.00 0.00 C ATOM 147 O PHE A 10 25.776 13.250 -8.653 1.00 0.00 O ATOM 148 CB PHE A 10 24.168 11.511 -10.791 1.00 0.00 C ATOM 149 CG PHE A 10 23.936 10.816 -12.112 1.00 0.00 C ATOM 150 CD1 PHE A 10 23.055 11.369 -13.048 1.00 0.00 C ATOM 151 CD2 PHE A 10 24.603 9.619 -12.401 1.00 0.00 C ATOM 152 CE1 PHE A 10 22.840 10.726 -14.274 1.00 0.00 C ATOM 153 CE2 PHE A 10 24.388 8.976 -13.625 1.00 0.00 C ATOM 154 CZ PHE A 10 23.507 9.529 -14.561 1.00 0.00 C ATOM 0 H PHE A 10 26.584 11.215 -11.219 1.00 0.00 H new ATOM 0 HA PHE A 10 24.846 13.321 -11.736 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.562 10.791 -10.074 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.213 11.860 -10.400 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.540 12.292 -12.825 1.00 0.00 H new ATOM 0 HD2 PHE A 10 25.283 9.192 -11.679 1.00 0.00 H new ATOM 0 HE1 PHE A 10 22.161 11.153 -14.997 1.00 0.00 H new ATOM 0 HE2 PHE A 10 24.902 8.053 -13.847 1.00 0.00 H new ATOM 0 HZ PHE A 10 23.341 9.032 -15.505 1.00 0.00 H new ATOM 164 N PRO A 11 24.198 14.536 -9.547 1.00 0.00 N ATOM 165 CA PRO A 11 24.177 15.469 -8.371 1.00 0.00 C ATOM 166 C PRO A 11 23.991 14.847 -6.972 1.00 0.00 C ATOM 167 O PRO A 11 24.511 15.439 -6.021 1.00 0.00 O ATOM 168 CB PRO A 11 23.009 16.422 -8.659 1.00 0.00 C ATOM 169 CG PRO A 11 22.744 16.321 -10.120 1.00 0.00 C ATOM 170 CD PRO A 11 23.171 14.918 -10.540 1.00 0.00 C ATOM 0 HA PRO A 11 25.163 15.928 -8.298 1.00 0.00 H new ATOM 0 HB2 PRO A 11 22.127 16.143 -8.083 1.00 0.00 H new ATOM 0 HB3 PRO A 11 23.262 17.444 -8.379 1.00 0.00 H new ATOM 0 HG2 PRO A 11 21.688 16.486 -10.335 1.00 0.00 H new ATOM 0 HG3 PRO A 11 23.304 17.078 -10.669 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.329 14.226 -10.528 1.00 0.00 H new ATOM 0 HD3 PRO A 11 23.575 14.911 -11.552 1.00 0.00 H new ATOM 178 N PRO A 12 23.312 13.722 -6.775 1.00 0.00 N ATOM 179 CA PRO A 12 23.097 13.196 -5.384 1.00 0.00 C ATOM 180 C PRO A 12 24.403 12.996 -4.619 1.00 0.00 C ATOM 181 O PRO A 12 25.401 12.529 -5.168 1.00 0.00 O ATOM 182 CB PRO A 12 22.377 11.863 -5.587 1.00 0.00 C ATOM 183 CG PRO A 12 21.688 11.997 -6.900 1.00 0.00 C ATOM 184 CD PRO A 12 22.591 12.882 -7.754 1.00 0.00 C ATOM 0 HA PRO A 12 22.526 13.902 -4.781 1.00 0.00 H new ATOM 0 HB2 PRO A 12 23.081 11.031 -5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 12 21.665 11.672 -4.784 1.00 0.00 H new ATOM 0 HG2 PRO A 12 21.541 11.023 -7.366 1.00 0.00 H new ATOM 0 HG3 PRO A 12 20.701 12.445 -6.780 1.00 0.00 H new ATOM 0 HD2 PRO A 12 23.281 12.287 -8.352 1.00 0.00 H new ATOM 0 HD3 PRO A 12 22.011 13.490 -8.448 1.00 0.00 H new ATOM 192 N THR A 13 24.372 13.358 -3.339 1.00 0.00 N ATOM 193 CA THR A 13 25.528 13.213 -2.458 1.00 0.00 C ATOM 194 C THR A 13 25.998 11.764 -2.315 1.00 0.00 C ATOM 195 O THR A 13 27.149 11.518 -1.945 1.00 0.00 O ATOM 196 CB THR A 13 25.194 13.771 -1.072 1.00 0.00 C ATOM 197 OG1 THR A 13 24.123 13.027 -0.509 1.00 0.00 O ATOM 198 CG2 THR A 13 24.791 15.243 -1.191 1.00 0.00 C ATOM 0 H THR A 13 23.551 13.758 -2.885 1.00 0.00 H new ATOM 0 HA THR A 13 26.343 13.773 -2.917 1.00 0.00 H new ATOM 0 HB THR A 13 26.070 13.691 -0.429 1.00 0.00 H new ATOM 0 HG1 THR A 13 23.909 13.382 0.379 1.00 0.00 H new ATOM 0 HG21 THR A 13 24.554 15.636 -0.202 1.00 0.00 H new ATOM 0 HG22 THR A 13 25.615 15.812 -1.620 1.00 0.00 H new ATOM 0 HG23 THR A 13 23.916 15.330 -1.835 1.00 0.00 H new ATOM 206 N SER A 14 25.105 10.802 -2.553 1.00 0.00 N ATOM 207 CA SER A 14 25.427 9.413 -2.249 1.00 0.00 C ATOM 208 C SER A 14 26.676 8.960 -3.001 1.00 0.00 C ATOM 209 O SER A 14 27.482 8.197 -2.464 1.00 0.00 O ATOM 210 CB SER A 14 24.250 8.513 -2.625 1.00 0.00 C ATOM 211 OG SER A 14 23.078 8.980 -1.970 1.00 0.00 O ATOM 0 H SER A 14 24.176 10.955 -2.946 1.00 0.00 H new ATOM 0 HA SER A 14 25.622 9.337 -1.179 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.104 8.517 -3.705 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.457 7.483 -2.335 1.00 0.00 H new ATOM 0 HG SER A 14 22.319 8.407 -2.209 1.00 0.00 H new ATOM 217 N ILE A 15 26.854 9.444 -4.232 1.00 0.00 N ATOM 218 CA ILE A 15 28.048 9.076 -4.992 1.00 0.00 C ATOM 219 C ILE A 15 29.315 9.519 -4.258 1.00 0.00 C ATOM 220 O ILE A 15 30.333 8.822 -4.291 1.00 0.00 O ATOM 221 CB ILE A 15 27.985 9.686 -6.398 1.00 0.00 C ATOM 222 CG1 ILE A 15 26.728 9.168 -7.103 1.00 0.00 C ATOM 223 CG2 ILE A 15 29.219 9.275 -7.212 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.523 9.905 -8.429 1.00 0.00 C ATOM 0 H ILE A 15 26.209 10.072 -4.711 1.00 0.00 H new ATOM 0 HA ILE A 15 28.082 7.991 -5.088 1.00 0.00 H new ATOM 0 HB ILE A 15 27.958 10.773 -6.318 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.819 8.097 -7.284 1.00 0.00 H new ATOM 0 HG13 ILE A 15 25.858 9.310 -6.462 1.00 0.00 H new ATOM 0 HG21 ILE A 15 29.161 9.715 -8.208 1.00 0.00 H new ATOM 0 HG22 ILE A 15 30.120 9.629 -6.711 1.00 0.00 H new ATOM 0 HG23 ILE A 15 29.254 8.189 -7.297 1.00 0.00 H new ATOM 0 HD11 ILE A 15 25.626 9.527 -8.920 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.410 10.972 -8.238 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.386 9.741 -9.074 1.00 0.00 H new ATOM 236 N LEU A 16 29.252 10.662 -3.571 1.00 0.00 N ATOM 237 CA LEU A 16 30.385 11.094 -2.757 1.00 0.00 C ATOM 238 C LEU A 16 30.695 10.068 -1.671 1.00 0.00 C ATOM 239 O LEU A 16 31.861 9.813 -1.362 1.00 0.00 O ATOM 240 CB LEU A 16 30.076 12.454 -2.120 1.00 0.00 C ATOM 241 CG LEU A 16 31.289 12.962 -1.335 1.00 0.00 C ATOM 242 CD1 LEU A 16 32.442 13.269 -2.296 1.00 0.00 C ATOM 243 CD2 LEU A 16 30.897 14.234 -0.577 1.00 0.00 C ATOM 0 H LEU A 16 28.448 11.290 -3.562 1.00 0.00 H new ATOM 0 HA LEU A 16 31.260 11.186 -3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 16 29.808 13.173 -2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.216 12.365 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 16 31.612 12.197 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.301 13.630 -1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.717 12.363 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.129 14.033 -3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.756 14.602 -0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.574 14.996 -1.287 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.082 14.011 0.111 1.00 0.00 H new ATOM 255 N LEU A 17 29.650 9.450 -1.114 1.00 0.00 N ATOM 256 CA LEU A 17 29.871 8.396 -0.126 1.00 0.00 C ATOM 257 C LEU A 17 30.654 7.233 -0.729 1.00 0.00 C ATOM 258 O LEU A 17 31.493 6.625 -0.060 1.00 0.00 O ATOM 259 CB LEU A 17 28.538 7.892 0.435 1.00 0.00 C ATOM 260 CG LEU A 17 27.744 9.061 1.024 1.00 0.00 C ATOM 261 CD1 LEU A 17 26.377 8.560 1.493 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.497 9.652 2.219 1.00 0.00 C ATOM 0 H LEU A 17 28.673 9.654 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 17 30.458 8.823 0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.961 7.410 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.718 7.140 1.203 1.00 0.00 H new ATOM 0 HG LEU A 17 27.617 9.828 0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.810 9.391 1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.833 8.140 0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.513 7.792 2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.927 10.483 2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.627 8.885 2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.474 10.009 1.893 1.00 0.00 H new ATOM 274 N LEU A 18 30.403 6.940 -2.009 1.00 0.00 N ATOM 275 CA LEU A 18 31.166 5.892 -2.683 1.00 0.00 C ATOM 276 C LEU A 18 32.654 6.232 -2.717 1.00 0.00 C ATOM 277 O LEU A 18 33.505 5.354 -2.567 1.00 0.00 O ATOM 278 CB LEU A 18 30.649 5.696 -4.112 1.00 0.00 C ATOM 279 CG LEU A 18 29.156 5.361 -4.085 1.00 0.00 C ATOM 280 CD1 LEU A 18 28.630 5.273 -5.519 1.00 0.00 C ATOM 281 CD2 LEU A 18 28.941 4.014 -3.390 1.00 0.00 C ATOM 0 H LEU A 18 29.697 7.401 -2.584 1.00 0.00 H new ATOM 0 HA LEU A 18 31.035 4.967 -2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.817 6.601 -4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.202 4.894 -4.601 1.00 0.00 H new ATOM 0 HG LEU A 18 28.623 6.141 -3.541 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.567 5.034 -5.502 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.780 6.229 -6.021 1.00 0.00 H new ATOM 0 HD13 LEU A 18 29.169 4.493 -6.057 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.877 3.779 -3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.476 3.235 -3.933 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.317 4.068 -2.368 1.00 0.00 H new ATOM 293 N LEU A 19 32.968 7.519 -2.880 1.00 0.00 N ATOM 294 CA LEU A 19 34.356 7.958 -2.758 1.00 0.00 C ATOM 295 C LEU A 19 34.909 7.666 -1.362 1.00 0.00 C ATOM 296 O LEU A 19 36.096 7.378 -1.205 1.00 0.00 O ATOM 297 CB LEU A 19 34.484 9.449 -3.085 1.00 0.00 C ATOM 298 CG LEU A 19 33.959 9.714 -4.501 1.00 0.00 C ATOM 299 CD1 LEU A 19 33.953 11.221 -4.777 1.00 0.00 C ATOM 300 CD2 LEU A 19 34.863 9.015 -5.521 1.00 0.00 C ATOM 0 H LEU A 19 32.297 8.258 -3.092 1.00 0.00 H new ATOM 0 HA LEU A 19 34.947 7.394 -3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.922 10.039 -2.362 1.00 0.00 H new ATOM 0 HB3 LEU A 19 35.526 9.760 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 19 32.944 9.326 -4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.579 11.405 -5.784 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.308 11.721 -4.054 1.00 0.00 H new ATOM 0 HD13 LEU A 19 34.967 11.611 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 19 34.490 9.204 -6.528 1.00 0.00 H new ATOM 0 HD22 LEU A 19 35.878 9.401 -5.432 1.00 0.00 H new ATOM 0 HD23 LEU A 19 34.865 7.942 -5.330 1.00 0.00 H new ATOM 312 N ALA A 20 34.043 7.708 -0.349 1.00 0.00 N ATOM 313 CA ALA A 20 34.456 7.326 0.998 1.00 0.00 C ATOM 314 C ALA A 20 34.919 5.872 1.024 1.00 0.00 C ATOM 315 O ALA A 20 35.901 5.530 1.690 1.00 0.00 O ATOM 316 CB ALA A 20 33.292 7.512 1.973 1.00 0.00 C ATOM 0 H ALA A 20 33.069 7.997 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 20 35.286 7.965 1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.608 7.225 2.976 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.983 8.557 1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.455 6.887 1.663 1.00 0.00 H new ATOM 322 N CYS A 21 34.235 5.016 0.265 1.00 0.00 N ATOM 323 CA CYS A 21 34.664 3.625 0.157 1.00 0.00 C ATOM 324 C CYS A 21 36.073 3.550 -0.425 1.00 0.00 C ATOM 325 O CYS A 21 36.903 2.755 0.024 1.00 0.00 O ATOM 326 CB CYS A 21 33.697 2.839 -0.731 1.00 0.00 C ATOM 327 SG CYS A 21 32.012 3.021 -0.095 1.00 0.00 S ATOM 0 H CYS A 21 33.401 5.254 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 21 34.667 3.186 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.751 3.203 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.978 1.786 -0.751 1.00 0.00 H new ATOM 0 HG CYS A 21 31.189 2.356 -0.850 1.00 0.00 H new ATOM 333 N ILE A 22 36.357 4.406 -1.407 1.00 0.00 N ATOM 334 CA ILE A 22 37.707 4.462 -1.962 1.00 0.00 C ATOM 335 C ILE A 22 38.721 4.820 -0.872 1.00 0.00 C ATOM 336 O ILE A 22 39.851 4.330 -0.886 1.00 0.00 O ATOM 337 CB ILE A 22 37.777 5.485 -3.103 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.740 5.134 -4.174 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.170 5.463 -3.740 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.683 6.249 -5.220 1.00 0.00 C ATOM 0 H ILE A 22 35.689 5.054 -1.825 1.00 0.00 H new ATOM 0 HA ILE A 22 37.954 3.478 -2.359 1.00 0.00 H new ATOM 0 HB ILE A 22 37.574 6.477 -2.699 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.000 4.188 -4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.760 5.001 -3.716 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.212 6.192 -4.549 1.00 0.00 H new ATOM 0 HG22 ILE A 22 39.918 5.713 -2.988 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.373 4.468 -4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.944 5.997 -5.981 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.402 7.186 -4.738 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.662 6.360 -5.687 1.00 0.00 H new ATOM 352 N PHE A 23 38.315 5.654 0.091 1.00 0.00 N ATOM 353 CA PHE A 23 39.202 5.962 1.211 1.00 0.00 C ATOM 354 C PHE A 23 39.564 4.693 1.980 1.00 0.00 C ATOM 355 O PHE A 23 40.689 4.552 2.466 1.00 0.00 O ATOM 356 CB PHE A 23 38.551 6.970 2.159 1.00 0.00 C ATOM 357 CG PHE A 23 39.512 7.536 3.178 1.00 0.00 C ATOM 358 CD1 PHE A 23 40.303 8.645 2.855 1.00 0.00 C ATOM 359 CD2 PHE A 23 39.611 6.951 4.447 1.00 0.00 C ATOM 360 CE1 PHE A 23 41.193 9.169 3.799 1.00 0.00 C ATOM 361 CE2 PHE A 23 40.502 7.476 5.391 1.00 0.00 C ATOM 362 CZ PHE A 23 41.292 8.585 5.067 1.00 0.00 C ATOM 0 H PHE A 23 37.405 6.115 0.118 1.00 0.00 H new ATOM 0 HA PHE A 23 40.113 6.400 0.802 1.00 0.00 H new ATOM 0 HB2 PHE A 23 38.128 7.787 1.575 1.00 0.00 H new ATOM 0 HB3 PHE A 23 37.723 6.488 2.679 1.00 0.00 H new ATOM 0 HD1 PHE A 23 40.226 9.096 1.877 1.00 0.00 H new ATOM 0 HD2 PHE A 23 39.001 6.096 4.697 1.00 0.00 H new ATOM 0 HE1 PHE A 23 41.804 10.024 3.549 1.00 0.00 H new ATOM 0 HE2 PHE A 23 40.580 7.025 6.369 1.00 0.00 H new ATOM 0 HZ PHE A 23 41.978 8.990 5.796 1.00 0.00 H new ATOM 372 N LEU A 24 38.624 3.748 2.068 1.00 0.00 N ATOM 373 CA LEU A 24 38.938 2.466 2.698 1.00 0.00 C ATOM 374 C LEU A 24 40.070 1.762 1.951 1.00 0.00 C ATOM 375 O LEU A 24 40.933 1.127 2.565 1.00 0.00 O ATOM 376 CB LEU A 24 37.705 1.557 2.729 1.00 0.00 C ATOM 377 CG LEU A 24 36.539 2.273 3.419 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.291 1.390 3.356 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.892 2.538 4.886 1.00 0.00 C ATOM 0 H LEU A 24 37.669 3.841 1.723 1.00 0.00 H new ATOM 0 HA LEU A 24 39.255 2.668 3.721 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.422 1.280 1.713 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.938 0.633 3.258 1.00 0.00 H new ATOM 0 HG LEU A 24 36.348 3.219 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.461 1.898 3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.034 1.197 2.314 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.488 0.445 3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.061 3.047 5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.084 1.591 5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.782 3.164 4.939 1.00 0.00 H new ATOM 391 N ILE A 25 40.097 1.911 0.623 1.00 0.00 N ATOM 392 CA ILE A 25 41.217 1.369 -0.146 1.00 0.00 C ATOM 393 C ILE A 25 42.533 2.014 0.293 1.00 0.00 C ATOM 394 O ILE A 25 43.570 1.352 0.338 1.00 0.00 O ATOM 395 CB ILE A 25 41.009 1.578 -1.653 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.665 0.977 -2.074 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.129 0.877 -2.426 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.380 1.330 -3.535 1.00 0.00 C ATOM 0 H ILE A 25 39.381 2.386 0.074 1.00 0.00 H new ATOM 0 HA ILE A 25 41.264 0.298 0.049 1.00 0.00 H new ATOM 0 HB ILE A 25 41.020 2.646 -1.871 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.684 -0.106 -1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.869 1.358 -1.435 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.981 1.026 -3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.091 1.295 -2.131 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.113 -0.190 -2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.423 0.901 -3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.343 2.414 -3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.171 0.927 -4.168 1.00 0.00 H new ATOM 410 N LYS A 26 42.488 3.302 0.650 1.00 0.00 N ATOM 411 CA LYS A 26 43.689 3.957 1.165 1.00 0.00 C ATOM 412 C LYS A 26 44.189 3.264 2.431 1.00 0.00 C ATOM 413 O LYS A 26 45.397 3.186 2.665 1.00 0.00 O ATOM 414 CB LYS A 26 43.423 5.436 1.463 1.00 0.00 C ATOM 415 CG LYS A 26 44.744 6.131 1.801 1.00 0.00 C ATOM 416 CD LYS A 26 44.471 7.586 2.186 1.00 0.00 C ATOM 417 CE LYS A 26 45.797 8.323 2.379 1.00 0.00 C ATOM 418 NZ LYS A 26 46.336 8.025 3.736 1.00 0.00 N ATOM 0 H LYS A 26 41.659 3.894 0.594 1.00 0.00 H new ATOM 0 HA LYS A 26 44.456 3.884 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.958 5.914 0.601 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.726 5.531 2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.240 5.613 2.622 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.418 6.090 0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.882 8.074 1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.884 7.626 3.104 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.512 8.014 1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.649 9.397 2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.238 8.526 3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.656 8.340 4.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.491 7.001 3.831 1.00 0.00 H new ATOM 432 N ILE A 27 43.266 2.732 3.236 1.00 0.00 N ATOM 433 CA ILE A 27 43.676 1.960 4.412 1.00 0.00 C ATOM 434 C ILE A 27 44.508 0.747 3.993 1.00 0.00 C ATOM 435 O ILE A 27 45.468 0.377 4.674 1.00 0.00 O ATOM 436 CB ILE A 27 42.454 1.498 5.217 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.588 2.707 5.583 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.919 0.814 6.506 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.288 2.230 6.237 1.00 0.00 C ATOM 0 H ILE A 27 42.258 2.817 3.102 1.00 0.00 H new ATOM 0 HA ILE A 27 44.284 2.608 5.043 1.00 0.00 H new ATOM 0 HB ILE A 27 41.874 0.799 4.614 1.00 0.00 H new ATOM 0 HG12 ILE A 27 42.130 3.362 6.265 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.365 3.291 4.690 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.051 0.486 7.077 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.537 -0.049 6.258 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.501 1.517 7.102 1.00 0.00 H new ATOM 0 HD11 ILE A 27 39.674 3.092 6.496 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.743 1.592 5.541 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.521 1.665 7.140 1.00 0.00 H new ATOM 451 N LEU A 28 44.168 0.153 2.845 1.00 0.00 N ATOM 452 CA LEU A 28 45.009 -0.911 2.294 1.00 0.00 C ATOM 453 C LEU A 28 46.424 -0.397 2.018 1.00 0.00 C ATOM 454 O LEU A 28 47.397 -1.141 2.141 1.00 0.00 O ATOM 455 CB LEU A 28 44.406 -1.466 1.001 1.00 0.00 C ATOM 456 CG LEU A 28 45.146 -2.744 0.604 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.757 -3.878 1.555 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.767 -3.128 -0.828 1.00 0.00 C ATOM 0 H LEU A 28 43.341 0.382 2.294 1.00 0.00 H new ATOM 0 HA LEU A 28 45.059 -1.710 3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.346 -1.675 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.482 -0.726 0.204 1.00 0.00 H new ATOM 0 HG LEU A 28 46.221 -2.574 0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.285 -4.788 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.026 -3.606 2.575 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.682 -4.049 1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.294 -4.039 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.692 -3.297 -0.887 1.00 0.00 H new ATOM 0 HD23 LEU A 28 45.045 -2.322 -1.507 1.00 0.00 H new ATOM 470 N ALA A 29 46.532 0.879 1.643 1.00 0.00 N ATOM 471 CA ALA A 29 47.835 1.530 1.534 1.00 0.00 C ATOM 472 C ALA A 29 48.549 1.581 2.886 1.00 0.00 C ATOM 473 O ALA A 29 49.775 1.481 2.959 1.00 0.00 O ATOM 474 CB ALA A 29 47.665 2.950 0.993 1.00 0.00 C ATOM 0 H ALA A 29 45.738 1.477 1.412 1.00 0.00 H new ATOM 0 HA ALA A 29 48.445 0.943 0.847 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.641 3.429 0.915 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.200 2.911 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.033 3.524 1.670 1.00 0.00 H new ATOM 480 N ALA A 30 47.776 1.733 3.961 1.00 0.00 N ATOM 481 CA ALA A 30 48.356 1.715 5.302 1.00 0.00 C ATOM 482 C ALA A 30 49.076 0.393 5.561 1.00 0.00 C ATOM 483 O ALA A 30 50.133 0.359 6.194 1.00 0.00 O ATOM 484 CB ALA A 30 47.255 1.910 6.348 1.00 0.00 C ATOM 0 H ALA A 30 46.765 1.868 3.932 1.00 0.00 H new ATOM 0 HA ALA A 30 49.078 2.528 5.375 1.00 0.00 H new ATOM 0 HB1 ALA A 30 47.694 1.896 7.346 1.00 0.00 H new ATOM 0 HB2 ALA A 30 46.762 2.868 6.183 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.524 1.106 6.262 1.00 0.00 H new ATOM 490 N SER A 31 48.519 -0.695 5.032 1.00 0.00 N ATOM 491 CA SER A 31 49.199 -1.986 5.102 1.00 0.00 C ATOM 492 C SER A 31 50.564 -1.917 4.413 1.00 0.00 C ATOM 493 O SER A 31 51.525 -2.551 4.854 1.00 0.00 O ATOM 494 CB SER A 31 48.345 -3.064 4.433 1.00 0.00 C ATOM 495 OG SER A 31 48.923 -4.338 4.681 1.00 0.00 O ATOM 0 H SER A 31 47.616 -0.710 4.559 1.00 0.00 H new ATOM 0 HA SER A 31 49.347 -2.237 6.152 1.00 0.00 H new ATOM 0 HB2 SER A 31 47.327 -3.031 4.821 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.283 -2.882 3.360 1.00 0.00 H new ATOM 0 HG SER A 31 48.378 -5.033 4.255 1.00 0.00 H new ATOM 501 N ALA A 32 50.659 -1.126 3.344 1.00 0.00 N ATOM 502 CA ALA A 32 51.939 -0.950 2.670 1.00 0.00 C ATOM 503 C ALA A 32 52.961 -0.331 3.618 1.00 0.00 C ATOM 504 O ALA A 32 54.125 -0.739 3.648 1.00 0.00 O ATOM 505 CB ALA A 32 51.763 -0.049 1.446 1.00 0.00 C ATOM 0 H ALA A 32 49.881 -0.608 2.935 1.00 0.00 H new ATOM 0 HA ALA A 32 52.301 -1.928 2.352 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.724 0.078 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.054 -0.507 0.756 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.386 0.924 1.762 1.00 0.00 H new ATOM 511 N LEU A 33 52.518 0.643 4.416 1.00 0.00 N ATOM 512 CA LEU A 33 53.419 1.265 5.381 1.00 0.00 C ATOM 513 C LEU A 33 53.959 0.242 6.374 1.00 0.00 C ATOM 514 O LEU A 33 55.123 0.316 6.777 1.00 0.00 O ATOM 515 CB LEU A 33 52.695 2.383 6.137 1.00 0.00 C ATOM 516 CG LEU A 33 52.684 3.656 5.289 1.00 0.00 C ATOM 517 CD1 LEU A 33 51.730 3.481 4.106 1.00 0.00 C ATOM 518 CD2 LEU A 33 52.219 4.834 6.149 1.00 0.00 C ATOM 0 H LEU A 33 51.566 1.009 4.413 1.00 0.00 H new ATOM 0 HA LEU A 33 54.260 1.685 4.828 1.00 0.00 H new ATOM 0 HB2 LEU A 33 51.674 2.078 6.366 1.00 0.00 H new ATOM 0 HB3 LEU A 33 53.192 2.573 7.088 1.00 0.00 H new ATOM 0 HG LEU A 33 53.689 3.849 4.914 1.00 0.00 H new ATOM 0 HD11 LEU A 33 51.725 4.390 3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 33 52.060 2.642 3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 33 50.724 3.286 4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 33 52.210 5.743 5.547 1.00 0.00 H new ATOM 0 HD22 LEU A 33 51.214 4.637 6.523 1.00 0.00 H new ATOM 0 HD23 LEU A 33 52.901 4.962 6.990 1.00 0.00 H new ATOM 530 N TRP A 34 53.128 -0.735 6.746 1.00 0.00 N ATOM 531 CA TRP A 34 53.625 -1.838 7.571 1.00 0.00 C ATOM 532 C TRP A 34 54.752 -2.593 6.864 1.00 0.00 C ATOM 533 O TRP A 34 55.677 -3.090 7.506 1.00 0.00 O ATOM 534 CB TRP A 34 52.497 -2.804 7.943 1.00 0.00 C ATOM 535 CG TRP A 34 51.613 -2.291 9.034 1.00 0.00 C ATOM 536 CD1 TRP A 34 50.383 -1.757 8.855 1.00 0.00 C ATOM 537 CD2 TRP A 34 51.868 -2.257 10.470 1.00 0.00 C ATOM 538 NE1 TRP A 34 49.867 -1.397 10.087 1.00 0.00 N ATOM 539 CE2 TRP A 34 50.744 -1.684 11.113 1.00 0.00 C ATOM 540 CE3 TRP A 34 52.954 -2.661 11.266 1.00 0.00 C ATOM 541 CZ2 TRP A 34 50.702 -1.520 12.500 1.00 0.00 C ATOM 542 CZ3 TRP A 34 52.914 -2.498 12.658 1.00 0.00 C ATOM 543 CH2 TRP A 34 51.792 -1.929 13.275 1.00 0.00 C ATOM 0 H TRP A 34 52.140 -0.786 6.499 1.00 0.00 H new ATOM 0 HA TRP A 34 54.023 -1.403 8.488 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.892 -3.003 7.058 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.930 -3.755 8.253 1.00 0.00 H new ATOM 0 HD1 TRP A 34 49.885 -1.632 7.905 1.00 0.00 H new ATOM 0 HE1 TRP A 34 48.950 -0.971 10.221 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.825 -3.100 10.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 49.834 -1.081 12.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 53.754 -2.813 13.259 1.00 0.00 H new ATOM 0 HH2 TRP A 34 51.769 -1.806 14.348 1.00 0.00 H new ATOM 554 N ALA A 35 54.699 -2.644 5.532 1.00 0.00 N ATOM 555 CA ALA A 35 55.807 -3.201 4.759 1.00 0.00 C ATOM 556 C ALA A 35 57.084 -2.394 4.977 1.00 0.00 C ATOM 557 O ALA A 35 58.181 -2.950 5.067 1.00 0.00 O ATOM 558 CB ALA A 35 55.454 -3.207 3.271 1.00 0.00 C ATOM 0 H ALA A 35 53.913 -2.311 4.974 1.00 0.00 H new ATOM 0 HA ALA A 35 55.979 -4.222 5.099 1.00 0.00 H new ATOM 0 HB1 ALA A 35 56.285 -3.624 2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 35 54.563 -3.815 3.111 1.00 0.00 H new ATOM 0 HB3 ALA A 35 55.262 -2.187 2.939 1.00 0.00 H new ATOM 564 N ALA A 36 56.935 -1.076 5.099 1.00 0.00 N ATOM 565 CA ALA A 36 58.090 -0.226 5.374 1.00 0.00 C ATOM 566 C ALA A 36 58.745 -0.625 6.694 1.00 0.00 C ATOM 567 O ALA A 36 59.969 -0.604 6.817 1.00 0.00 O ATOM 568 CB ALA A 36 57.656 1.240 5.438 1.00 0.00 C ATOM 0 H ALA A 36 56.046 -0.583 5.014 1.00 0.00 H new ATOM 0 HA ALA A 36 58.814 -0.354 4.569 1.00 0.00 H new ATOM 0 HB1 ALA A 36 58.523 1.868 5.644 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.215 1.531 4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 36 56.920 1.367 6.232 1.00 0.00 H new ATOM 574 N ALA A 37 57.925 -0.989 7.679 1.00 0.00 N ATOM 575 CA ALA A 37 58.448 -1.494 8.945 1.00 0.00 C ATOM 576 C ALA A 37 59.219 -2.799 8.761 1.00 0.00 C ATOM 577 O ALA A 37 60.227 -3.033 9.441 1.00 0.00 O ATOM 578 CB ALA A 37 57.296 -1.721 9.926 1.00 0.00 C ATOM 0 H ALA A 37 56.907 -0.944 7.625 1.00 0.00 H new ATOM 0 HA ALA A 37 59.137 -0.747 9.339 1.00 0.00 H new ATOM 0 HB1 ALA A 37 57.691 -2.098 10.870 1.00 0.00 H new ATOM 0 HB2 ALA A 37 56.776 -0.779 10.101 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.600 -2.448 9.508 1.00 0.00 H new ATOM 584 N TRP A 38 58.721 -3.651 7.863 1.00 0.00 N ATOM 585 CA TRP A 38 59.394 -4.914 7.554 1.00 0.00 C ATOM 586 C TRP A 38 60.822 -4.702 7.055 1.00 0.00 C ATOM 587 O TRP A 38 61.675 -5.572 7.234 1.00 0.00 O ATOM 588 CB TRP A 38 58.602 -5.700 6.507 1.00 0.00 C ATOM 589 CG TRP A 38 59.147 -7.069 6.256 1.00 0.00 C ATOM 590 CD1 TRP A 38 59.835 -7.438 5.150 1.00 0.00 C ATOM 591 CD2 TRP A 38 59.064 -8.254 7.100 1.00 0.00 C ATOM 592 NE1 TRP A 38 60.180 -8.771 5.261 1.00 0.00 N ATOM 593 CE2 TRP A 38 59.729 -9.320 6.446 1.00 0.00 C ATOM 594 CE3 TRP A 38 58.485 -8.507 8.356 1.00 0.00 C ATOM 595 CZ2 TRP A 38 59.814 -10.591 7.019 1.00 0.00 C ATOM 596 CZ3 TRP A 38 58.569 -9.783 8.935 1.00 0.00 C ATOM 597 CH2 TRP A 38 59.231 -10.822 8.269 1.00 0.00 C ATOM 0 H TRP A 38 57.860 -3.491 7.340 1.00 0.00 H new ATOM 0 HA TRP A 38 59.443 -5.481 8.484 1.00 0.00 H new ATOM 0 HB2 TRP A 38 57.565 -5.784 6.834 1.00 0.00 H new ATOM 0 HB3 TRP A 38 58.597 -5.142 5.571 1.00 0.00 H new ATOM 0 HD1 TRP A 38 60.075 -6.795 4.316 1.00 0.00 H new ATOM 0 HE1 TRP A 38 60.704 -9.287 4.554 1.00 0.00 H new ATOM 0 HE3 TRP A 38 57.972 -7.714 8.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 60.326 -11.389 6.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 58.120 -9.965 9.900 1.00 0.00 H new ATOM 0 HH2 TRP A 38 59.291 -11.801 8.721 1.00 0.00 H new ATOM 608 N HIS A 39 61.084 -3.555 6.429 1.00 0.00 N ATOM 609 CA HIS A 39 62.456 -3.188 6.103 1.00 0.00 C ATOM 610 C HIS A 39 63.130 -2.664 7.362 1.00 0.00 C ATOM 611 O HIS A 39 64.099 -3.246 7.850 1.00 0.00 O ATOM 612 CB HIS A 39 62.475 -2.111 5.016 1.00 0.00 C ATOM 613 CG HIS A 39 61.870 -2.561 3.715 1.00 0.00 C ATOM 614 ND1 HIS A 39 62.518 -3.444 2.865 1.00 0.00 N ATOM 615 CD2 HIS A 39 60.677 -2.260 3.104 1.00 0.00 C ATOM 616 CE1 HIS A 39 61.720 -3.641 1.801 1.00 0.00 C ATOM 617 NE2 HIS A 39 60.586 -2.944 1.894 1.00 0.00 N ATOM 0 H HIS A 39 60.377 -2.877 6.143 1.00 0.00 H new ATOM 0 HA HIS A 39 62.989 -4.062 5.729 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.935 -1.235 5.375 1.00 0.00 H new ATOM 0 HB3 HIS A 39 63.505 -1.801 4.841 1.00 0.00 H new ATOM 0 HD2 HIS A 39 59.925 -1.595 3.501 1.00 0.00 H new ATOM 0 HE1 HIS A 39 61.967 -4.286 0.971 1.00 0.00 H new ATOM 0 HE2 HIS A 39 59.818 -2.918 1.223 1.00 0.00 H new ATOM 625 N GLY A 40 62.607 -1.560 7.883 1.00 0.00 N ATOM 626 CA GLY A 40 62.941 -1.142 9.236 1.00 0.00 C ATOM 627 C GLY A 40 61.720 -0.546 9.928 1.00 0.00 C ATOM 628 O GLY A 40 61.115 0.400 9.428 1.00 0.00 O ATOM 0 H GLY A 40 61.957 -0.945 7.394 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.309 -1.995 9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 40 63.745 -0.407 9.208 1.00 0.00 H new ATOM 632 N GLN A 41 61.357 -1.112 11.073 1.00 0.00 N ATOM 633 CA GLN A 41 60.424 -0.458 11.984 1.00 0.00 C ATOM 634 C GLN A 41 60.932 0.931 12.371 1.00 0.00 C ATOM 635 O GLN A 41 62.138 1.141 12.496 1.00 0.00 O ATOM 636 CB GLN A 41 60.222 -1.322 13.234 1.00 0.00 C ATOM 637 CG GLN A 41 61.546 -1.486 13.985 1.00 0.00 C ATOM 638 CD GLN A 41 61.345 -2.370 15.212 1.00 0.00 C ATOM 639 OE1 GLN A 41 61.336 -3.596 15.099 1.00 0.00 O ATOM 640 NE2 GLN A 41 61.186 -1.819 16.383 1.00 0.00 N ATOM 0 H GLN A 41 61.693 -2.020 11.393 1.00 0.00 H new ATOM 0 HA GLN A 41 59.466 -0.340 11.478 1.00 0.00 H new ATOM 0 HB2 GLN A 41 59.480 -0.862 13.887 1.00 0.00 H new ATOM 0 HB3 GLN A 41 59.834 -2.300 12.950 1.00 0.00 H new ATOM 0 HG2 GLN A 41 62.294 -1.928 13.327 1.00 0.00 H new ATOM 0 HG3 GLN A 41 61.925 -0.510 14.288 1.00 0.00 H new ATOM 0 HE21 GLN A 41 61.194 -0.803 16.474 1.00 0.00 H new ATOM 0 HE22 GLN A 41 61.054 -2.404 17.208 1.00 0.00 H new ATOM 649 N LYS A 42 60.009 1.877 12.565 1.00 0.00 N ATOM 650 CA LYS A 42 60.362 3.260 12.908 1.00 0.00 C ATOM 651 C LYS A 42 61.542 3.782 12.062 1.00 0.00 C ATOM 652 O LYS A 42 62.559 4.225 12.603 1.00 0.00 O ATOM 653 CB LYS A 42 60.696 3.342 14.404 1.00 0.00 C ATOM 654 CG LYS A 42 59.407 3.474 15.220 1.00 0.00 C ATOM 655 CD LYS A 42 58.701 2.118 15.286 1.00 0.00 C ATOM 656 CE LYS A 42 57.561 2.187 16.303 1.00 0.00 C ATOM 657 NZ LYS A 42 56.795 0.908 16.277 1.00 0.00 N ATOM 0 H LYS A 42 59.006 1.710 12.490 1.00 0.00 H new ATOM 0 HA LYS A 42 59.505 3.896 12.686 1.00 0.00 H new ATOM 0 HB2 LYS A 42 61.242 2.451 14.713 1.00 0.00 H new ATOM 0 HB3 LYS A 42 61.346 4.196 14.594 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.636 3.826 16.226 1.00 0.00 H new ATOM 0 HG3 LYS A 42 58.751 4.216 14.765 1.00 0.00 H new ATOM 0 HD2 LYS A 42 58.311 1.851 14.304 1.00 0.00 H new ATOM 0 HD3 LYS A 42 59.410 1.340 15.570 1.00 0.00 H new ATOM 0 HE2 LYS A 42 57.960 2.364 17.302 1.00 0.00 H new ATOM 0 HE3 LYS A 42 56.902 3.023 16.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 56.019 0.954 16.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 56.403 0.758 15.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.428 0.119 16.519 1.00 0.00 H new ATOM 671 N PRO A 43 61.430 3.744 10.749 1.00 0.00 N ATOM 672 CA PRO A 43 62.580 4.097 9.858 1.00 0.00 C ATOM 673 C PRO A 43 63.118 5.506 10.109 1.00 0.00 C ATOM 674 O PRO A 43 64.280 5.789 9.816 1.00 0.00 O ATOM 675 CB PRO A 43 62.024 3.963 8.434 1.00 0.00 C ATOM 676 CG PRO A 43 60.542 4.024 8.572 1.00 0.00 C ATOM 677 CD PRO A 43 60.219 3.455 9.951 1.00 0.00 C ATOM 0 HA PRO A 43 63.432 3.442 10.042 1.00 0.00 H new ATOM 0 HB2 PRO A 43 62.391 4.765 7.793 1.00 0.00 H new ATOM 0 HB3 PRO A 43 62.336 3.023 7.979 1.00 0.00 H new ATOM 0 HG2 PRO A 43 60.184 5.050 8.481 1.00 0.00 H new ATOM 0 HG3 PRO A 43 60.054 3.445 7.788 1.00 0.00 H new ATOM 0 HD2 PRO A 43 59.336 3.927 10.381 1.00 0.00 H new ATOM 0 HD3 PRO A 43 60.018 2.385 9.904 1.00 0.00 H new ATOM 685 N GLY A 44 62.279 6.384 10.651 1.00 0.00 N ATOM 686 CA GLY A 44 62.688 7.763 10.891 1.00 0.00 C ATOM 687 C GLY A 44 63.124 8.423 9.588 1.00 0.00 C ATOM 688 O GLY A 44 62.293 8.889 8.808 1.00 0.00 O ATOM 0 H GLY A 44 61.322 6.168 10.930 1.00 0.00 H new ATOM 0 HA2 GLY A 44 61.862 8.322 11.331 1.00 0.00 H new ATOM 0 HA3 GLY A 44 63.507 7.786 11.610 1.00 0.00 H new ATOM 692 N THR A 45 64.433 8.459 9.359 1.00 0.00 N ATOM 693 CA THR A 45 64.970 9.017 8.122 1.00 0.00 C ATOM 694 C THR A 45 64.380 8.302 6.910 1.00 0.00 C ATOM 695 O THR A 45 64.120 7.100 6.954 1.00 0.00 O ATOM 696 CB THR A 45 66.496 8.882 8.107 1.00 0.00 C ATOM 697 OG1 THR A 45 66.999 9.390 6.879 1.00 0.00 O ATOM 698 CG2 THR A 45 66.887 7.410 8.251 1.00 0.00 C ATOM 0 H THR A 45 65.138 8.111 10.009 1.00 0.00 H new ATOM 0 HA THR A 45 64.699 10.072 8.073 1.00 0.00 H new ATOM 0 HB THR A 45 66.918 9.447 8.938 1.00 0.00 H new ATOM 0 HG1 THR A 45 67.975 9.307 6.866 1.00 0.00 H new ATOM 0 HG21 THR A 45 67.973 7.319 8.240 1.00 0.00 H new ATOM 0 HG22 THR A 45 66.500 7.021 9.193 1.00 0.00 H new ATOM 0 HG23 THR A 45 66.467 6.839 7.423 1.00 0.00 H new ATOM 706 N HIS A 46 64.168 9.048 5.831 1.00 0.00 N ATOM 707 CA HIS A 46 63.605 8.470 4.616 1.00 0.00 C ATOM 708 C HIS A 46 64.604 7.522 3.961 1.00 0.00 C ATOM 709 O HIS A 46 64.165 6.598 3.296 1.00 0.00 O ATOM 710 CB HIS A 46 63.230 9.579 3.633 1.00 0.00 C ATOM 711 CG HIS A 46 64.396 10.438 3.226 1.00 0.00 C ATOM 712 ND1 HIS A 46 65.212 10.118 2.155 1.00 0.00 N ATOM 713 CD2 HIS A 46 64.895 11.610 3.741 1.00 0.00 C ATOM 714 CE1 HIS A 46 66.151 11.076 2.057 1.00 0.00 C ATOM 715 NE2 HIS A 46 66.004 12.011 3.000 1.00 0.00 N ATOM 716 OXT HIS A 46 65.793 7.733 4.134 1.00 0.00 O ATOM 0 H HIS A 46 64.375 10.045 5.772 1.00 0.00 H new ATOM 0 HA HIS A 46 62.711 7.908 4.885 1.00 0.00 H new ATOM 0 HB2 HIS A 46 62.790 9.131 2.742 1.00 0.00 H new ATOM 0 HB3 HIS A 46 62.464 10.210 4.084 1.00 0.00 H new ATOM 0 HD2 HIS A 46 64.489 12.139 4.590 1.00 0.00 H new ATOM 0 HE1 HIS A 46 66.929 11.088 1.308 1.00 0.00 H new ATOM 0 HE2 HIS A 46 66.580 12.840 3.146 1.00 0.00 H new TER 724 HIS A 46