USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 363 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+ -157:sc= -0.269 (180deg=-1.09) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -55:sc= 1.16 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 52:sc= -1.04 USER MOD Single : A 31 SER OG : rot -46:sc= 1.08 USER MOD Single : A 39 HIS : no HD1:sc= -0.284 X(o=-0.28,f=-0.0023) USER MOD Single : A 41 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.22) 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= -2.79 K(o=-2.8,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.249 7.208 33.289 1.00 0.00 N ATOM 2 CA ARG A 1 32.840 8.268 32.423 1.00 0.00 C ATOM 3 C ARG A 1 33.489 7.612 31.208 1.00 0.00 C ATOM 4 O ARG A 1 33.311 8.061 30.077 1.00 0.00 O ATOM 5 CB ARG A 1 33.894 9.060 33.205 1.00 0.00 C ATOM 6 CG ARG A 1 33.310 9.589 34.520 1.00 0.00 C ATOM 7 CD ARG A 1 32.258 10.664 34.234 1.00 0.00 C ATOM 8 NE ARG A 1 32.874 11.809 33.557 1.00 0.00 N ATOM 9 CZ ARG A 1 32.202 12.640 32.746 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.925 12.486 32.491 1.00 0.00 N ATOM 11 NH2 ARG A 1 32.840 13.634 32.192 1.00 0.00 N ATOM 0 H1 ARG A 1 31.498 7.620 33.879 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.848 6.456 32.693 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.988 6.807 33.901 1.00 0.00 H new ATOM 0 HA ARG A 1 32.055 8.952 32.100 1.00 0.00 H new ATOM 0 HB2 ARG A 1 34.754 8.423 33.413 1.00 0.00 H new ATOM 0 HB3 ARG A 1 34.253 9.893 32.600 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.861 8.771 35.083 1.00 0.00 H new ATOM 0 HG3 ARG A 1 34.105 10.003 35.140 1.00 0.00 H new ATOM 0 HD2 ARG A 1 31.464 10.250 33.613 1.00 0.00 H new ATOM 0 HD3 ARG A 1 31.797 10.989 35.167 1.00 0.00 H new ATOM 0 HE ARG A 1 33.867 11.983 33.711 1.00 0.00 H new ATOM 0 HH11 ARG A 1 30.410 11.714 32.915 1.00 0.00 H new ATOM 0 HH12 ARG A 1 30.447 13.138 31.869 1.00 0.00 H new ATOM 0 HH21 ARG A 1 33.834 13.769 32.378 1.00 0.00 H new ATOM 0 HH22 ARG A 1 32.345 14.276 31.573 1.00 0.00 H new ATOM 25 N SER A 2 34.245 6.547 31.455 1.00 0.00 N ATOM 26 CA SER A 2 34.923 5.835 30.379 1.00 0.00 C ATOM 27 C SER A 2 33.925 5.368 29.324 1.00 0.00 C ATOM 28 O SER A 2 32.784 5.030 29.641 1.00 0.00 O ATOM 29 CB SER A 2 35.674 4.628 30.942 1.00 0.00 C ATOM 30 OG SER A 2 36.421 4.015 29.901 1.00 0.00 O ATOM 0 H SER A 2 34.403 6.160 32.386 1.00 0.00 H new ATOM 0 HA SER A 2 35.631 6.519 29.911 1.00 0.00 H new ATOM 0 HB2 SER A 2 36.339 4.941 31.747 1.00 0.00 H new ATOM 0 HB3 SER A 2 34.970 3.914 31.370 1.00 0.00 H new ATOM 0 HG SER A 2 36.906 3.242 30.258 1.00 0.00 H new ATOM 36 N LEU A 3 34.360 5.365 28.069 1.00 0.00 N ATOM 37 CA LEU A 3 33.513 4.904 26.969 1.00 0.00 C ATOM 38 C LEU A 3 33.022 3.466 27.184 1.00 0.00 C ATOM 39 O LEU A 3 31.976 3.082 26.660 1.00 0.00 O ATOM 40 CB LEU A 3 34.299 4.990 25.657 1.00 0.00 C ATOM 41 CG LEU A 3 33.377 4.696 24.472 1.00 0.00 C ATOM 42 CD1 LEU A 3 32.372 5.839 24.308 1.00 0.00 C ATOM 43 CD2 LEU A 3 34.215 4.575 23.198 1.00 0.00 C ATOM 0 H LEU A 3 35.290 5.675 27.786 1.00 0.00 H new ATOM 0 HA LEU A 3 32.634 5.548 26.929 1.00 0.00 H new ATOM 0 HB2 LEU A 3 34.736 5.983 25.550 1.00 0.00 H new ATOM 0 HB3 LEU A 3 35.124 4.278 25.671 1.00 0.00 H new ATOM 0 HG LEU A 3 32.841 3.764 24.651 1.00 0.00 H new ATOM 0 HD11 LEU A 3 31.716 5.628 23.463 1.00 0.00 H new ATOM 0 HD12 LEU A 3 31.776 5.933 25.216 1.00 0.00 H new ATOM 0 HD13 LEU A 3 32.907 6.771 24.128 1.00 0.00 H new ATOM 0 HD21 LEU A 3 33.561 4.365 22.351 1.00 0.00 H new ATOM 0 HD22 LEU A 3 34.748 5.510 23.023 1.00 0.00 H new ATOM 0 HD23 LEU A 3 34.934 3.763 23.311 1.00 0.00 H new ATOM 55 N LEU A 4 33.770 2.672 27.949 1.00 0.00 N ATOM 56 CA LEU A 4 33.406 1.276 28.191 1.00 0.00 C ATOM 57 C LEU A 4 32.012 1.139 28.813 1.00 0.00 C ATOM 58 O LEU A 4 31.369 0.100 28.669 1.00 0.00 O ATOM 59 CB LEU A 4 34.435 0.626 29.121 1.00 0.00 C ATOM 60 CG LEU A 4 35.836 0.731 28.511 1.00 0.00 C ATOM 61 CD1 LEU A 4 36.861 0.170 29.499 1.00 0.00 C ATOM 62 CD2 LEU A 4 35.896 -0.077 27.212 1.00 0.00 C ATOM 0 H LEU A 4 34.629 2.970 28.411 1.00 0.00 H new ATOM 0 HA LEU A 4 33.393 0.773 27.224 1.00 0.00 H new ATOM 0 HB2 LEU A 4 34.416 1.115 30.095 1.00 0.00 H new ATOM 0 HB3 LEU A 4 34.179 -0.421 29.285 1.00 0.00 H new ATOM 0 HG LEU A 4 36.059 1.777 28.299 1.00 0.00 H new ATOM 0 HD11 LEU A 4 37.860 0.243 29.068 1.00 0.00 H new ATOM 0 HD12 LEU A 4 36.823 0.742 30.426 1.00 0.00 H new ATOM 0 HD13 LEU A 4 36.631 -0.875 29.707 1.00 0.00 H new ATOM 0 HD21 LEU A 4 36.894 0.000 26.781 1.00 0.00 H new ATOM 0 HD22 LEU A 4 35.672 -1.123 27.423 1.00 0.00 H new ATOM 0 HD23 LEU A 4 35.165 0.315 26.505 1.00 0.00 H new ATOM 74 N GLU A 5 31.546 2.180 29.500 1.00 0.00 N ATOM 75 CA GLU A 5 30.258 2.118 30.188 1.00 0.00 C ATOM 76 C GLU A 5 29.073 2.094 29.215 1.00 0.00 C ATOM 77 O GLU A 5 27.986 1.641 29.577 1.00 0.00 O ATOM 78 CB GLU A 5 30.116 3.322 31.121 1.00 0.00 C ATOM 79 CG GLU A 5 31.205 3.268 32.199 1.00 0.00 C ATOM 80 CD GLU A 5 31.071 2.015 33.069 1.00 0.00 C ATOM 81 OE1 GLU A 5 30.010 1.407 33.074 1.00 0.00 O ATOM 82 OE2 GLU A 5 32.043 1.679 33.725 1.00 0.00 O ATOM 0 H GLU A 5 32.036 3.070 29.595 1.00 0.00 H new ATOM 0 HA GLU A 5 30.240 1.187 30.755 1.00 0.00 H new ATOM 0 HB2 GLU A 5 30.199 4.248 30.552 1.00 0.00 H new ATOM 0 HB3 GLU A 5 29.130 3.321 31.585 1.00 0.00 H new ATOM 0 HG2 GLU A 5 32.187 3.281 31.727 1.00 0.00 H new ATOM 0 HG3 GLU A 5 31.142 4.157 32.827 1.00 0.00 H new ATOM 89 N GLY A 6 29.271 2.572 27.988 1.00 0.00 N ATOM 90 CA GLY A 6 28.220 2.520 26.974 1.00 0.00 C ATOM 91 C GLY A 6 27.104 3.548 27.194 1.00 0.00 C ATOM 92 O GLY A 6 26.249 3.713 26.323 1.00 0.00 O ATOM 0 H GLY A 6 30.143 2.997 27.673 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.665 2.684 25.993 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.785 1.521 26.964 1.00 0.00 H new ATOM 96 N GLU A 7 27.100 4.239 28.336 1.00 0.00 N ATOM 97 CA GLU A 7 26.052 5.222 28.616 1.00 0.00 C ATOM 98 C GLU A 7 25.975 6.299 27.529 1.00 0.00 C ATOM 99 O GLU A 7 24.915 6.887 27.315 1.00 0.00 O ATOM 100 CB GLU A 7 26.315 5.886 29.969 1.00 0.00 C ATOM 101 CG GLU A 7 26.244 4.833 31.080 1.00 0.00 C ATOM 102 CD GLU A 7 24.854 4.196 31.162 1.00 0.00 C ATOM 103 OE1 GLU A 7 23.908 4.766 30.638 1.00 0.00 O ATOM 104 OE2 GLU A 7 24.754 3.134 31.753 1.00 0.00 O ATOM 0 H GLU A 7 27.799 4.139 29.072 1.00 0.00 H new ATOM 0 HA GLU A 7 25.099 4.693 28.635 1.00 0.00 H new ATOM 0 HB2 GLU A 7 27.295 6.362 29.967 1.00 0.00 H new ATOM 0 HB3 GLU A 7 25.580 6.670 30.150 1.00 0.00 H new ATOM 0 HG2 GLU A 7 26.990 4.059 30.897 1.00 0.00 H new ATOM 0 HG3 GLU A 7 26.491 5.294 32.036 1.00 0.00 H new ATOM 111 N ILE A 8 27.089 6.562 26.846 1.00 0.00 N ATOM 112 CA ILE A 8 27.101 7.523 25.745 1.00 0.00 C ATOM 113 C ILE A 8 26.071 7.109 24.687 1.00 0.00 C ATOM 114 O ILE A 8 25.890 5.909 24.466 1.00 0.00 O ATOM 115 CB ILE A 8 28.504 7.549 25.121 1.00 0.00 C ATOM 116 CG1 ILE A 8 29.563 7.897 26.181 1.00 0.00 C ATOM 117 CG2 ILE A 8 28.569 8.565 23.978 1.00 0.00 C ATOM 118 CD1 ILE A 8 29.280 9.257 26.832 1.00 0.00 C ATOM 0 H ILE A 8 27.991 6.125 27.035 1.00 0.00 H new ATOM 0 HA ILE A 8 26.846 8.515 26.118 1.00 0.00 H new ATOM 0 HB ILE A 8 28.712 6.555 24.724 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.581 7.122 26.947 1.00 0.00 H new ATOM 0 HG13 ILE A 8 30.550 7.912 25.720 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.571 8.567 23.550 1.00 0.00 H new ATOM 0 HG22 ILE A 8 27.846 8.294 23.208 1.00 0.00 H new ATOM 0 HG23 ILE A 8 28.335 9.559 24.361 1.00 0.00 H new ATOM 0 HD11 ILE A 8 30.048 9.471 27.576 1.00 0.00 H new ATOM 0 HD12 ILE A 8 29.288 10.035 26.068 1.00 0.00 H new ATOM 0 HD13 ILE A 8 28.303 9.233 27.315 1.00 0.00 H new ATOM 130 N PRO A 9 25.394 8.032 24.034 1.00 0.00 N ATOM 131 CA PRO A 9 24.459 7.670 22.923 1.00 0.00 C ATOM 132 C PRO A 9 25.171 6.868 21.836 1.00 0.00 C ATOM 133 O PRO A 9 26.352 7.082 21.573 1.00 0.00 O ATOM 134 CB PRO A 9 23.937 9.012 22.394 1.00 0.00 C ATOM 135 CG PRO A 9 24.856 10.048 22.945 1.00 0.00 C ATOM 136 CD PRO A 9 25.372 9.489 24.267 1.00 0.00 C ATOM 0 HA PRO A 9 23.646 7.029 23.264 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.936 9.029 21.304 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.911 9.188 22.717 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.678 10.246 22.257 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.333 10.992 23.098 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.364 9.873 24.506 1.00 0.00 H new ATOM 0 HD3 PRO A 9 24.718 9.754 25.098 1.00 0.00 H new ATOM 144 N PHE A 10 24.444 5.931 21.232 1.00 0.00 N ATOM 145 CA PHE A 10 25.005 4.985 20.260 1.00 0.00 C ATOM 146 C PHE A 10 25.702 5.546 18.997 1.00 0.00 C ATOM 147 O PHE A 10 26.578 4.842 18.485 1.00 0.00 O ATOM 148 CB PHE A 10 23.893 4.038 19.808 1.00 0.00 C ATOM 149 CG PHE A 10 23.334 3.191 20.927 1.00 0.00 C ATOM 150 CD1 PHE A 10 22.251 3.655 21.683 1.00 0.00 C ATOM 151 CD2 PHE A 10 23.901 1.941 21.208 1.00 0.00 C ATOM 152 CE1 PHE A 10 21.735 2.870 22.720 1.00 0.00 C ATOM 153 CE2 PHE A 10 23.384 1.157 22.247 1.00 0.00 C ATOM 154 CZ PHE A 10 22.301 1.622 23.002 1.00 0.00 C ATOM 0 H PHE A 10 23.446 5.803 21.401 1.00 0.00 H new ATOM 0 HA PHE A 10 25.815 4.509 20.812 1.00 0.00 H new ATOM 0 HB2 PHE A 10 23.086 4.622 19.367 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.278 3.384 19.025 1.00 0.00 H new ATOM 0 HD1 PHE A 10 21.814 4.618 21.466 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.736 1.582 20.624 1.00 0.00 H new ATOM 0 HE1 PHE A 10 20.899 3.228 23.303 1.00 0.00 H new ATOM 0 HE2 PHE A 10 23.821 0.194 22.466 1.00 0.00 H new ATOM 0 HZ PHE A 10 21.902 1.017 23.803 1.00 0.00 H new ATOM 164 N PRO A 11 25.410 6.725 18.463 1.00 0.00 N ATOM 165 CA PRO A 11 25.926 7.107 17.098 1.00 0.00 C ATOM 166 C PRO A 11 27.448 7.050 16.869 1.00 0.00 C ATOM 167 O PRO A 11 27.846 6.834 15.716 1.00 0.00 O ATOM 168 CB PRO A 11 25.427 8.539 16.884 1.00 0.00 C ATOM 169 CG PRO A 11 24.261 8.684 17.795 1.00 0.00 C ATOM 170 CD PRO A 11 24.589 7.822 19.009 1.00 0.00 C ATOM 0 HA PRO A 11 25.558 6.365 16.389 1.00 0.00 H new ATOM 0 HB2 PRO A 11 26.204 9.266 17.120 1.00 0.00 H new ATOM 0 HB3 PRO A 11 25.139 8.705 15.846 1.00 0.00 H new ATOM 0 HG2 PRO A 11 24.112 9.725 18.081 1.00 0.00 H new ATOM 0 HG3 PRO A 11 23.342 8.351 17.313 1.00 0.00 H new ATOM 0 HD2 PRO A 11 25.133 8.389 19.764 1.00 0.00 H new ATOM 0 HD3 PRO A 11 23.684 7.444 19.485 1.00 0.00 H new ATOM 178 N PRO A 12 28.320 7.235 17.850 1.00 0.00 N ATOM 179 CA PRO A 12 29.792 7.115 17.591 1.00 0.00 C ATOM 180 C PRO A 12 30.153 5.743 17.027 1.00 0.00 C ATOM 181 O PRO A 12 31.082 5.623 16.225 1.00 0.00 O ATOM 182 CB PRO A 12 30.450 7.341 18.954 1.00 0.00 C ATOM 183 CG PRO A 12 29.440 8.094 19.747 1.00 0.00 C ATOM 184 CD PRO A 12 28.083 7.598 19.258 1.00 0.00 C ATOM 0 HA PRO A 12 30.130 7.835 16.846 1.00 0.00 H new ATOM 0 HB2 PRO A 12 30.702 6.395 19.433 1.00 0.00 H new ATOM 0 HB3 PRO A 12 31.377 7.906 18.856 1.00 0.00 H new ATOM 0 HG2 PRO A 12 29.563 7.910 20.814 1.00 0.00 H new ATOM 0 HG3 PRO A 12 29.543 9.168 19.594 1.00 0.00 H new ATOM 0 HD2 PRO A 12 27.739 6.742 19.838 1.00 0.00 H new ATOM 0 HD3 PRO A 12 27.320 8.371 19.347 1.00 0.00 H new ATOM 192 N THR A 13 29.397 4.712 17.410 1.00 0.00 N ATOM 193 CA THR A 13 29.613 3.387 16.833 1.00 0.00 C ATOM 194 C THR A 13 29.419 3.413 15.317 1.00 0.00 C ATOM 195 O THR A 13 30.123 2.718 14.580 1.00 0.00 O ATOM 196 CB THR A 13 28.645 2.380 17.457 1.00 0.00 C ATOM 197 OG1 THR A 13 27.309 2.765 17.161 1.00 0.00 O ATOM 198 CG2 THR A 13 28.846 2.344 18.973 1.00 0.00 C ATOM 0 H THR A 13 28.648 4.766 18.100 1.00 0.00 H new ATOM 0 HA THR A 13 30.639 3.087 17.047 1.00 0.00 H new ATOM 0 HB THR A 13 28.837 1.389 17.047 1.00 0.00 H new ATOM 0 HG1 THR A 13 27.160 3.686 17.462 1.00 0.00 H new ATOM 0 HG21 THR A 13 28.155 1.626 19.415 1.00 0.00 H new ATOM 0 HG22 THR A 13 29.871 2.047 19.197 1.00 0.00 H new ATOM 0 HG23 THR A 13 28.656 3.333 19.389 1.00 0.00 H new ATOM 206 N SER A 14 28.484 4.237 14.840 1.00 0.00 N ATOM 207 CA SER A 14 28.328 4.422 13.402 1.00 0.00 C ATOM 208 C SER A 14 29.605 4.993 12.795 1.00 0.00 C ATOM 209 O SER A 14 30.023 4.586 11.708 1.00 0.00 O ATOM 210 CB SER A 14 27.160 5.367 13.121 1.00 0.00 C ATOM 211 OG SER A 14 26.906 5.393 11.723 1.00 0.00 O ATOM 0 H SER A 14 27.837 4.775 15.417 1.00 0.00 H new ATOM 0 HA SER A 14 28.126 3.451 12.949 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.271 5.036 13.658 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.394 6.370 13.479 1.00 0.00 H new ATOM 0 HG SER A 14 26.157 5.997 11.538 1.00 0.00 H new ATOM 217 N ILE A 15 30.245 5.920 13.510 1.00 0.00 N ATOM 218 CA ILE A 15 31.495 6.491 13.010 1.00 0.00 C ATOM 219 C ILE A 15 32.548 5.397 12.821 1.00 0.00 C ATOM 220 O ILE A 15 33.331 5.438 11.868 1.00 0.00 O ATOM 221 CB ILE A 15 32.017 7.564 13.974 1.00 0.00 C ATOM 222 CG1 ILE A 15 30.945 8.638 14.180 1.00 0.00 C ATOM 223 CG2 ILE A 15 33.269 8.225 13.387 1.00 0.00 C ATOM 224 CD1 ILE A 15 31.393 9.612 15.271 1.00 0.00 C ATOM 0 H ILE A 15 29.930 6.282 14.410 1.00 0.00 H new ATOM 0 HA ILE A 15 31.297 6.954 12.043 1.00 0.00 H new ATOM 0 HB ILE A 15 32.260 7.093 14.927 1.00 0.00 H new ATOM 0 HG12 ILE A 15 30.772 9.176 13.248 1.00 0.00 H new ATOM 0 HG13 ILE A 15 30.000 8.173 14.460 1.00 0.00 H new ATOM 0 HG21 ILE A 15 33.635 8.986 14.076 1.00 0.00 H new ATOM 0 HG22 ILE A 15 34.041 7.471 13.235 1.00 0.00 H new ATOM 0 HG23 ILE A 15 33.022 8.689 12.432 1.00 0.00 H new ATOM 0 HD11 ILE A 15 30.628 10.375 15.415 1.00 0.00 H new ATOM 0 HD12 ILE A 15 31.544 9.069 16.204 1.00 0.00 H new ATOM 0 HD13 ILE A 15 32.327 10.087 14.973 1.00 0.00 H new ATOM 236 N LEU A 16 32.546 4.394 13.705 1.00 0.00 N ATOM 237 CA LEU A 16 33.446 3.257 13.517 1.00 0.00 C ATOM 238 C LEU A 16 33.149 2.538 12.203 1.00 0.00 C ATOM 239 O LEU A 16 34.065 2.057 11.532 1.00 0.00 O ATOM 240 CB LEU A 16 33.343 2.267 14.690 1.00 0.00 C ATOM 241 CG LEU A 16 34.217 2.688 15.886 1.00 0.00 C ATOM 242 CD1 LEU A 16 35.700 2.607 15.515 1.00 0.00 C ATOM 243 CD2 LEU A 16 33.878 4.111 16.342 1.00 0.00 C ATOM 0 H LEU A 16 31.951 4.346 14.532 1.00 0.00 H new ATOM 0 HA LEU A 16 34.463 3.648 13.482 1.00 0.00 H new ATOM 0 HB2 LEU A 16 32.304 2.193 15.010 1.00 0.00 H new ATOM 0 HB3 LEU A 16 33.644 1.275 14.353 1.00 0.00 H new ATOM 0 HG LEU A 16 34.012 2.002 16.708 1.00 0.00 H new ATOM 0 HD11 LEU A 16 36.306 2.907 16.370 1.00 0.00 H new ATOM 0 HD12 LEU A 16 35.950 1.584 15.235 1.00 0.00 H new ATOM 0 HD13 LEU A 16 35.902 3.272 14.676 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.510 4.382 17.188 1.00 0.00 H new ATOM 0 HD22 LEU A 16 34.051 4.807 15.521 1.00 0.00 H new ATOM 0 HD23 LEU A 16 32.831 4.157 16.642 1.00 0.00 H new ATOM 255 N LEU A 17 31.872 2.493 11.810 1.00 0.00 N ATOM 256 CA LEU A 17 31.532 1.920 10.509 1.00 0.00 C ATOM 257 C LEU A 17 32.221 2.685 9.380 1.00 0.00 C ATOM 258 O LEU A 17 32.639 2.092 8.382 1.00 0.00 O ATOM 259 CB LEU A 17 30.017 1.935 10.286 1.00 0.00 C ATOM 260 CG LEU A 17 29.679 1.105 9.047 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.861 -0.381 9.364 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.228 1.366 8.640 1.00 0.00 C ATOM 0 H LEU A 17 31.081 2.835 12.356 1.00 0.00 H new ATOM 0 HA LEU A 17 31.882 0.888 10.503 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.506 1.530 11.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.667 2.959 10.158 1.00 0.00 H new ATOM 0 HG LEU A 17 30.342 1.386 8.229 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.620 -0.973 8.481 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.895 -0.567 9.655 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.198 -0.662 10.182 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.986 0.775 7.757 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.565 1.085 9.458 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.098 2.425 8.415 1.00 0.00 H new ATOM 274 N LEU A 18 32.376 4.001 9.551 1.00 0.00 N ATOM 275 CA LEU A 18 33.119 4.786 8.567 1.00 0.00 C ATOM 276 C LEU A 18 34.556 4.283 8.443 1.00 0.00 C ATOM 277 O LEU A 18 35.132 4.284 7.353 1.00 0.00 O ATOM 278 CB LEU A 18 33.127 6.266 8.954 1.00 0.00 C ATOM 279 CG LEU A 18 33.698 7.089 7.798 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.692 7.121 6.645 1.00 0.00 C ATOM 281 CD2 LEU A 18 33.969 8.517 8.276 1.00 0.00 C ATOM 0 H LEU A 18 32.007 4.532 10.340 1.00 0.00 H new ATOM 0 HA LEU A 18 32.621 4.671 7.605 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.115 6.598 9.187 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.726 6.415 9.852 1.00 0.00 H new ATOM 0 HG LEU A 18 34.628 6.636 7.455 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.100 7.708 5.822 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.497 6.104 6.304 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.761 7.574 6.987 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.376 9.105 7.453 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.038 8.969 8.619 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.686 8.496 9.097 1.00 0.00 H new ATOM 293 N LEU A 19 35.131 3.829 9.560 1.00 0.00 N ATOM 294 CA LEU A 19 36.438 3.172 9.499 1.00 0.00 C ATOM 295 C LEU A 19 36.381 1.927 8.609 1.00 0.00 C ATOM 296 O LEU A 19 37.346 1.591 7.921 1.00 0.00 O ATOM 297 CB LEU A 19 36.906 2.780 10.903 1.00 0.00 C ATOM 298 CG LEU A 19 38.390 2.410 10.863 1.00 0.00 C ATOM 299 CD1 LEU A 19 39.233 3.684 10.779 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.755 1.642 12.135 1.00 0.00 C ATOM 0 H LEU A 19 34.725 3.901 10.493 1.00 0.00 H new ATOM 0 HA LEU A 19 37.149 3.878 9.069 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.745 3.607 11.595 1.00 0.00 H new ATOM 0 HB3 LEU A 19 36.320 1.938 11.271 1.00 0.00 H new ATOM 0 HG LEU A 19 38.586 1.787 9.990 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.290 3.420 10.751 1.00 0.00 H new ATOM 0 HD12 LEU A 19 38.972 4.234 9.875 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.038 4.307 11.652 1.00 0.00 H new ATOM 0 HD21 LEU A 19 39.812 1.377 12.109 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.559 2.267 13.006 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.155 0.734 12.197 1.00 0.00 H new ATOM 312 N ALA A 20 35.233 1.251 8.602 1.00 0.00 N ATOM 313 CA ALA A 20 35.026 0.145 7.673 1.00 0.00 C ATOM 314 C ALA A 20 35.100 0.626 6.225 1.00 0.00 C ATOM 315 O ALA A 20 35.618 -0.075 5.352 1.00 0.00 O ATOM 316 CB ALA A 20 33.665 -0.504 7.928 1.00 0.00 C ATOM 0 H ALA A 20 34.445 1.446 9.219 1.00 0.00 H new ATOM 0 HA ALA A 20 35.816 -0.588 7.836 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.519 -1.329 7.230 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.628 -0.882 8.950 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.877 0.236 7.786 1.00 0.00 H new ATOM 322 N CYS A 21 34.599 1.836 5.970 1.00 0.00 N ATOM 323 CA CYS A 21 34.589 2.357 4.610 1.00 0.00 C ATOM 324 C CYS A 21 36.006 2.514 4.077 1.00 0.00 C ATOM 325 O CYS A 21 36.303 2.102 2.951 1.00 0.00 O ATOM 326 CB CYS A 21 33.875 3.711 4.571 1.00 0.00 C ATOM 327 SG CYS A 21 32.203 3.530 5.238 1.00 0.00 S ATOM 0 H CYS A 21 34.203 2.459 6.674 1.00 0.00 H new ATOM 0 HA CYS A 21 34.056 1.645 3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.433 4.445 5.153 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.831 4.082 3.547 1.00 0.00 H new ATOM 0 HG CYS A 21 32.260 2.955 6.403 1.00 0.00 H new ATOM 333 N ILE A 22 36.893 3.093 4.892 1.00 0.00 N ATOM 334 CA ILE A 22 38.278 3.241 4.448 1.00 0.00 C ATOM 335 C ILE A 22 38.917 1.879 4.173 1.00 0.00 C ATOM 336 O ILE A 22 39.753 1.755 3.274 1.00 0.00 O ATOM 337 CB ILE A 22 39.122 4.065 5.430 1.00 0.00 C ATOM 338 CG1 ILE A 22 39.209 3.385 6.795 1.00 0.00 C ATOM 339 CG2 ILE A 22 38.486 5.445 5.605 1.00 0.00 C ATOM 340 CD1 ILE A 22 40.418 3.932 7.556 1.00 0.00 C ATOM 0 H ILE A 22 36.688 3.453 5.824 1.00 0.00 H new ATOM 0 HA ILE A 22 38.253 3.799 3.512 1.00 0.00 H new ATOM 0 HB ILE A 22 40.129 4.153 5.022 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.296 3.565 7.362 1.00 0.00 H new ATOM 0 HG13 ILE A 22 39.300 2.306 6.671 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.082 6.035 6.302 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.447 5.953 4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 22 37.475 5.333 5.997 1.00 0.00 H new ATOM 0 HD11 ILE A 22 40.483 3.449 8.531 1.00 0.00 H new ATOM 0 HD12 ILE A 22 41.327 3.730 6.989 1.00 0.00 H new ATOM 0 HD13 ILE A 22 40.307 5.008 7.691 1.00 0.00 H new ATOM 352 N PHE A 23 38.505 0.843 4.913 1.00 0.00 N ATOM 353 CA PHE A 23 38.977 -0.505 4.601 1.00 0.00 C ATOM 354 C PHE A 23 38.587 -0.907 3.180 1.00 0.00 C ATOM 355 O PHE A 23 39.350 -1.593 2.492 1.00 0.00 O ATOM 356 CB PHE A 23 38.409 -1.518 5.598 1.00 0.00 C ATOM 357 CG PHE A 23 39.015 -2.895 5.460 1.00 0.00 C ATOM 358 CD1 PHE A 23 40.210 -3.203 6.120 1.00 0.00 C ATOM 359 CD2 PHE A 23 38.378 -3.863 4.674 1.00 0.00 C ATOM 360 CE1 PHE A 23 40.770 -4.481 5.992 1.00 0.00 C ATOM 361 CE2 PHE A 23 38.938 -5.140 4.547 1.00 0.00 C ATOM 362 CZ PHE A 23 40.134 -5.449 5.207 1.00 0.00 C ATOM 0 H PHE A 23 37.867 0.909 5.706 1.00 0.00 H new ATOM 0 HA PHE A 23 40.064 -0.502 4.676 1.00 0.00 H new ATOM 0 HB2 PHE A 23 38.578 -1.154 6.611 1.00 0.00 H new ATOM 0 HB3 PHE A 23 37.330 -1.588 5.460 1.00 0.00 H new ATOM 0 HD1 PHE A 23 40.700 -2.456 6.727 1.00 0.00 H new ATOM 0 HD2 PHE A 23 37.455 -3.625 4.166 1.00 0.00 H new ATOM 0 HE1 PHE A 23 41.693 -4.719 6.500 1.00 0.00 H new ATOM 0 HE2 PHE A 23 38.448 -5.887 3.940 1.00 0.00 H new ATOM 0 HZ PHE A 23 40.565 -6.434 5.110 1.00 0.00 H new ATOM 372 N LEU A 24 37.413 -0.462 2.720 1.00 0.00 N ATOM 373 CA LEU A 24 37.027 -0.713 1.332 1.00 0.00 C ATOM 374 C LEU A 24 38.027 -0.091 0.360 1.00 0.00 C ATOM 375 O LEU A 24 38.301 -0.661 -0.698 1.00 0.00 O ATOM 376 CB LEU A 24 35.625 -0.167 1.042 1.00 0.00 C ATOM 377 CG LEU A 24 34.616 -0.739 2.042 1.00 0.00 C ATOM 378 CD1 LEU A 24 33.240 -0.122 1.781 1.00 0.00 C ATOM 379 CD2 LEU A 24 34.522 -2.259 1.876 1.00 0.00 C ATOM 0 H LEU A 24 36.732 0.059 3.272 1.00 0.00 H new ATOM 0 HA LEU A 24 37.023 -1.794 1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.631 0.921 1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.328 -0.428 0.026 1.00 0.00 H new ATOM 0 HG LEU A 24 34.944 -0.505 3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 24 32.519 -0.527 2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 24 33.298 0.960 1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 24 32.922 -0.359 0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.803 -2.659 2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 24 34.197 -2.495 0.863 1.00 0.00 H new ATOM 0 HD23 LEU A 24 35.500 -2.706 2.057 1.00 0.00 H new ATOM 391 N ILE A 25 38.599 1.059 0.726 1.00 0.00 N ATOM 392 CA ILE A 25 39.680 1.626 -0.083 1.00 0.00 C ATOM 393 C ILE A 25 40.859 0.655 -0.176 1.00 0.00 C ATOM 394 O ILE A 25 41.539 0.591 -1.203 1.00 0.00 O ATOM 395 CB ILE A 25 40.161 2.965 0.493 1.00 0.00 C ATOM 396 CG1 ILE A 25 38.975 3.923 0.700 1.00 0.00 C ATOM 397 CG2 ILE A 25 41.165 3.605 -0.470 1.00 0.00 C ATOM 398 CD1 ILE A 25 38.199 4.170 -0.604 1.00 0.00 C ATOM 0 H ILE A 25 38.342 1.601 1.551 1.00 0.00 H new ATOM 0 HA ILE A 25 39.281 1.798 -1.083 1.00 0.00 H new ATOM 0 HB ILE A 25 40.636 2.779 1.456 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.301 3.509 1.450 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.340 4.873 1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.506 4.556 -0.061 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.018 2.939 -0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.686 3.776 -1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 25 37.371 4.852 -0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.865 4.610 -1.346 1.00 0.00 H new ATOM 0 HD13 ILE A 25 37.810 3.224 -0.981 1.00 0.00 H new ATOM 410 N ALA A 26 41.084 -0.132 0.878 1.00 0.00 N ATOM 411 CA ALA A 26 42.103 -1.175 0.813 1.00 0.00 C ATOM 412 C ALA A 26 41.773 -2.170 -0.295 1.00 0.00 C ATOM 413 O ALA A 26 42.654 -2.593 -1.049 1.00 0.00 O ATOM 414 CB ALA A 26 42.188 -1.908 2.153 1.00 0.00 C ATOM 0 H ALA A 26 40.586 -0.069 1.766 1.00 0.00 H new ATOM 0 HA ALA A 26 43.064 -0.709 0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.951 -2.684 2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 26 42.450 -1.200 2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 26 41.224 -2.363 2.381 1.00 0.00 H new ATOM 420 N ILE A 27 40.491 -2.520 -0.419 1.00 0.00 N ATOM 421 CA ILE A 27 40.076 -3.403 -1.508 1.00 0.00 C ATOM 422 C ILE A 27 40.402 -2.778 -2.867 1.00 0.00 C ATOM 423 O ILE A 27 40.738 -3.490 -3.815 1.00 0.00 O ATOM 424 CB ILE A 27 38.574 -3.710 -1.405 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.281 -4.342 -0.039 1.00 0.00 C ATOM 426 CG2 ILE A 27 38.167 -4.697 -2.505 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.771 -4.522 0.179 1.00 0.00 C ATOM 0 H ILE A 27 39.742 -2.215 0.202 1.00 0.00 H new ATOM 0 HA ILE A 27 40.629 -4.338 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 27 38.011 -2.784 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.779 -5.309 0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.693 -3.714 0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 27 37.101 -4.910 -2.426 1.00 0.00 H new ATOM 0 HG22 ILE A 27 38.379 -4.261 -3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.732 -5.622 -2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.596 -4.972 1.156 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.278 -3.551 0.133 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.366 -5.171 -0.598 1.00 0.00 H new ATOM 439 N LEU A 28 40.329 -1.446 -2.961 1.00 0.00 N ATOM 440 CA LEU A 28 40.747 -0.771 -4.191 1.00 0.00 C ATOM 441 C LEU A 28 42.217 -1.063 -4.497 1.00 0.00 C ATOM 442 O LEU A 28 42.608 -1.186 -5.659 1.00 0.00 O ATOM 443 CB LEU A 28 40.535 0.740 -4.081 1.00 0.00 C ATOM 444 CG LEU A 28 40.708 1.379 -5.461 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.493 1.052 -6.330 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.830 2.896 -5.306 1.00 0.00 C ATOM 0 H LEU A 28 39.994 -0.829 -2.221 1.00 0.00 H new ATOM 0 HA LEU A 28 40.133 -1.155 -5.005 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.539 0.951 -3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 28 41.249 1.168 -3.378 1.00 0.00 H new ATOM 0 HG LEU A 28 41.609 0.987 -5.934 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.616 1.507 -7.313 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.404 -0.029 -6.439 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.592 1.445 -5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.953 3.353 -6.288 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.929 3.287 -4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.695 3.130 -4.686 1.00 0.00 H new ATOM 458 N ALA A 29 43.029 -1.218 -3.451 1.00 0.00 N ATOM 459 CA ALA A 29 44.409 -1.656 -3.642 1.00 0.00 C ATOM 460 C ALA A 29 44.447 -3.034 -4.304 1.00 0.00 C ATOM 461 O ALA A 29 45.290 -3.303 -5.162 1.00 0.00 O ATOM 462 CB ALA A 29 45.130 -1.715 -2.295 1.00 0.00 C ATOM 0 H ALA A 29 42.761 -1.050 -2.481 1.00 0.00 H new ATOM 0 HA ALA A 29 44.912 -0.939 -4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.158 -2.043 -2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.128 -0.726 -1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.618 -2.419 -1.639 1.00 0.00 H new ATOM 468 N ALA A 30 43.500 -3.895 -3.930 1.00 0.00 N ATOM 469 CA ALA A 30 43.406 -5.210 -4.552 1.00 0.00 C ATOM 470 C ALA A 30 43.157 -5.086 -6.053 1.00 0.00 C ATOM 471 O ALA A 30 43.714 -5.847 -6.848 1.00 0.00 O ATOM 472 CB ALA A 30 42.271 -6.010 -3.911 1.00 0.00 C ATOM 0 H ALA A 30 42.800 -3.708 -3.212 1.00 0.00 H new ATOM 0 HA ALA A 30 44.352 -5.728 -4.397 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.207 -6.991 -4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.467 -6.130 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.329 -5.479 -4.049 1.00 0.00 H new ATOM 478 N SER A 31 42.340 -4.107 -6.444 1.00 0.00 N ATOM 479 CA SER A 31 42.111 -3.866 -7.868 1.00 0.00 C ATOM 480 C SER A 31 43.418 -3.512 -8.580 1.00 0.00 C ATOM 481 O SER A 31 43.630 -3.895 -9.733 1.00 0.00 O ATOM 482 CB SER A 31 41.079 -2.751 -8.070 1.00 0.00 C ATOM 483 OG SER A 31 41.705 -1.480 -7.964 1.00 0.00 O ATOM 0 H SER A 31 41.838 -3.483 -5.813 1.00 0.00 H new ATOM 0 HA SER A 31 41.720 -4.785 -8.304 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.609 -2.853 -9.048 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.288 -2.838 -7.326 1.00 0.00 H new ATOM 0 HG SER A 31 42.284 -1.466 -7.174 1.00 0.00 H new ATOM 489 N ALA A 32 44.313 -2.806 -7.887 1.00 0.00 N ATOM 490 CA ALA A 32 45.627 -2.530 -8.454 1.00 0.00 C ATOM 491 C ALA A 32 46.370 -3.833 -8.736 1.00 0.00 C ATOM 492 O ALA A 32 47.045 -3.968 -9.761 1.00 0.00 O ATOM 493 CB ALA A 32 46.445 -1.674 -7.484 1.00 0.00 C ATOM 0 H ALA A 32 44.155 -2.424 -6.954 1.00 0.00 H new ATOM 0 HA ALA A 32 45.493 -1.989 -9.391 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.426 -1.472 -7.915 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.927 -0.732 -7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.566 -2.207 -6.541 1.00 0.00 H new ATOM 499 N LEU A 33 46.232 -4.804 -7.831 1.00 0.00 N ATOM 500 CA LEU A 33 46.873 -6.098 -8.041 1.00 0.00 C ATOM 501 C LEU A 33 46.373 -6.754 -9.325 1.00 0.00 C ATOM 502 O LEU A 33 47.146 -7.388 -10.048 1.00 0.00 O ATOM 503 CB LEU A 33 46.589 -7.019 -6.853 1.00 0.00 C ATOM 504 CG LEU A 33 47.397 -8.311 -6.995 1.00 0.00 C ATOM 505 CD1 LEU A 33 48.877 -8.017 -6.742 1.00 0.00 C ATOM 506 CD2 LEU A 33 46.902 -9.334 -5.972 1.00 0.00 C ATOM 0 H LEU A 33 45.696 -4.721 -6.967 1.00 0.00 H new ATOM 0 HA LEU A 33 47.947 -5.934 -8.130 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.849 -6.517 -5.921 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.524 -7.248 -6.805 1.00 0.00 H new ATOM 0 HG LEU A 33 47.271 -8.710 -8.002 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.453 -8.937 -6.843 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.232 -7.285 -7.468 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.002 -7.619 -5.735 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.476 -10.255 -6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.029 -8.934 -4.966 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.847 -9.543 -6.148 1.00 0.00 H new ATOM 518 N TRP A 34 45.085 -6.579 -9.630 1.00 0.00 N ATOM 519 CA TRP A 34 44.565 -7.049 -10.916 1.00 0.00 C ATOM 520 C TRP A 34 45.279 -6.374 -12.088 1.00 0.00 C ATOM 521 O TRP A 34 45.476 -6.983 -13.142 1.00 0.00 O ATOM 522 CB TRP A 34 43.055 -6.817 -11.020 1.00 0.00 C ATOM 523 CG TRP A 34 42.248 -7.826 -10.268 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.684 -7.624 -9.055 1.00 0.00 C ATOM 525 CD2 TRP A 34 41.902 -9.187 -10.659 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.014 -8.773 -8.676 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.119 -9.765 -9.631 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.188 -9.967 -11.792 1.00 0.00 C ATOM 529 CZ2 TRP A 34 40.637 -11.073 -9.727 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.706 -11.281 -11.893 1.00 0.00 C ATOM 531 CH2 TRP A 34 40.933 -11.834 -10.862 1.00 0.00 C ATOM 0 H TRP A 34 44.400 -6.128 -9.024 1.00 0.00 H new ATOM 0 HA TRP A 34 44.758 -8.121 -10.967 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.821 -5.821 -10.644 1.00 0.00 H new ATOM 0 HB3 TRP A 34 42.763 -6.838 -12.070 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.747 -6.714 -8.477 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.505 -8.875 -7.798 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.784 -9.552 -12.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 40.040 -11.493 -8.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.932 -11.870 -12.770 1.00 0.00 H new ATOM 0 HH2 TRP A 34 40.567 -12.847 -10.945 1.00 0.00 H new ATOM 542 N ALA A 35 45.717 -5.130 -11.887 1.00 0.00 N ATOM 543 CA ALA A 35 46.507 -4.448 -12.908 1.00 0.00 C ATOM 544 C ALA A 35 47.799 -5.212 -13.186 1.00 0.00 C ATOM 545 O ALA A 35 48.249 -5.291 -14.328 1.00 0.00 O ATOM 546 CB ALA A 35 46.843 -3.028 -12.445 1.00 0.00 C ATOM 0 H ALA A 35 45.542 -4.585 -11.043 1.00 0.00 H new ATOM 0 HA ALA A 35 45.920 -4.403 -13.825 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.433 -2.525 -13.212 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.920 -2.473 -12.275 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.416 -3.073 -11.519 1.00 0.00 H new ATOM 552 N ALA A 36 48.389 -5.773 -12.134 1.00 0.00 N ATOM 553 CA ALA A 36 49.541 -6.655 -12.303 1.00 0.00 C ATOM 554 C ALA A 36 49.180 -7.885 -13.137 1.00 0.00 C ATOM 555 O ALA A 36 49.994 -8.373 -13.921 1.00 0.00 O ATOM 556 CB ALA A 36 50.060 -7.101 -10.935 1.00 0.00 C ATOM 0 H ALA A 36 48.094 -5.636 -11.167 1.00 0.00 H new ATOM 0 HA ALA A 36 50.317 -6.098 -12.829 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.919 -7.759 -11.068 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.359 -6.227 -10.356 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.273 -7.636 -10.404 1.00 0.00 H new ATOM 562 N ALA A 37 47.959 -8.385 -12.958 1.00 0.00 N ATOM 563 CA ALA A 37 47.465 -9.499 -13.769 1.00 0.00 C ATOM 564 C ALA A 37 47.445 -9.161 -15.261 1.00 0.00 C ATOM 565 O ALA A 37 47.612 -10.041 -16.105 1.00 0.00 O ATOM 566 CB ALA A 37 46.053 -9.876 -13.318 1.00 0.00 C ATOM 0 H ALA A 37 47.296 -8.040 -12.264 1.00 0.00 H new ATOM 0 HA ALA A 37 48.147 -10.337 -13.625 1.00 0.00 H new ATOM 0 HB1 ALA A 37 45.687 -10.706 -13.923 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.073 -10.173 -12.269 1.00 0.00 H new ATOM 0 HB3 ALA A 37 45.391 -9.019 -13.440 1.00 0.00 H new ATOM 572 N TRP A 38 47.243 -7.886 -15.582 1.00 0.00 N ATOM 573 CA TRP A 38 47.247 -7.440 -16.975 1.00 0.00 C ATOM 574 C TRP A 38 48.551 -7.792 -17.696 1.00 0.00 C ATOM 575 O TRP A 38 48.563 -7.928 -18.919 1.00 0.00 O ATOM 576 CB TRP A 38 47.030 -5.927 -17.035 1.00 0.00 C ATOM 577 CG TRP A 38 46.653 -5.438 -18.398 1.00 0.00 C ATOM 578 CD1 TRP A 38 45.390 -5.169 -18.802 1.00 0.00 C ATOM 579 CD2 TRP A 38 47.515 -5.161 -19.539 1.00 0.00 C ATOM 580 NE1 TRP A 38 45.422 -4.743 -20.117 1.00 0.00 N ATOM 581 CE2 TRP A 38 46.708 -4.720 -20.617 1.00 0.00 C ATOM 582 CE3 TRP A 38 48.903 -5.247 -19.744 1.00 0.00 C ATOM 583 CZ2 TRP A 38 47.262 -4.378 -21.854 1.00 0.00 C ATOM 584 CZ3 TRP A 38 49.462 -4.904 -20.984 1.00 0.00 C ATOM 585 CH2 TRP A 38 48.645 -4.471 -22.036 1.00 0.00 C ATOM 0 H TRP A 38 47.075 -7.145 -14.901 1.00 0.00 H new ATOM 0 HA TRP A 38 46.435 -7.961 -17.483 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.248 -5.651 -16.328 1.00 0.00 H new ATOM 0 HB3 TRP A 38 47.942 -5.423 -16.715 1.00 0.00 H new ATOM 0 HD1 TRP A 38 44.502 -5.270 -18.196 1.00 0.00 H new ATOM 0 HE1 TRP A 38 44.595 -4.478 -20.653 1.00 0.00 H new ATOM 0 HE3 TRP A 38 49.544 -5.580 -18.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 46.627 -4.045 -22.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 50.530 -4.974 -21.129 1.00 0.00 H new ATOM 0 HH2 TRP A 38 49.083 -4.209 -22.988 1.00 0.00 H new ATOM 596 N HIS A 39 49.643 -7.957 -16.950 1.00 0.00 N ATOM 597 CA HIS A 39 50.939 -8.251 -17.560 1.00 0.00 C ATOM 598 C HIS A 39 50.893 -9.507 -18.437 1.00 0.00 C ATOM 599 O HIS A 39 51.698 -9.648 -19.358 1.00 0.00 O ATOM 600 CB HIS A 39 51.991 -8.439 -16.466 1.00 0.00 C ATOM 601 CG HIS A 39 53.381 -8.657 -17.004 1.00 0.00 C ATOM 602 ND1 HIS A 39 54.066 -7.675 -17.701 1.00 0.00 N ATOM 603 CD2 HIS A 39 54.224 -9.739 -16.952 1.00 0.00 C ATOM 604 CE1 HIS A 39 55.266 -8.180 -18.038 1.00 0.00 C ATOM 605 NE2 HIS A 39 55.416 -9.434 -17.606 1.00 0.00 N ATOM 0 H HIS A 39 49.657 -7.893 -15.932 1.00 0.00 H new ATOM 0 HA HIS A 39 51.199 -7.407 -18.198 1.00 0.00 H new ATOM 0 HB2 HIS A 39 51.993 -7.561 -15.820 1.00 0.00 H new ATOM 0 HB3 HIS A 39 51.712 -9.291 -15.846 1.00 0.00 H new ATOM 0 HD2 HIS A 39 53.998 -10.682 -16.477 1.00 0.00 H new ATOM 0 HE1 HIS A 39 56.018 -7.637 -18.591 1.00 0.00 H new ATOM 0 HE2 HIS A 39 56.228 -10.039 -17.728 1.00 0.00 H new ATOM 613 N GLY A 40 49.958 -10.416 -18.162 1.00 0.00 N ATOM 614 CA GLY A 40 49.826 -11.630 -18.956 1.00 0.00 C ATOM 615 C GLY A 40 51.054 -12.522 -18.813 1.00 0.00 C ATOM 616 O GLY A 40 52.179 -12.038 -18.680 1.00 0.00 O ATOM 0 H GLY A 40 49.286 -10.333 -17.399 1.00 0.00 H new ATOM 0 HA2 GLY A 40 48.938 -12.178 -18.642 1.00 0.00 H new ATOM 0 HA3 GLY A 40 49.685 -11.368 -20.004 1.00 0.00 H new ATOM 620 N GLN A 41 50.823 -13.830 -18.844 1.00 0.00 N ATOM 621 CA GLN A 41 51.902 -14.803 -18.698 1.00 0.00 C ATOM 622 C GLN A 41 53.000 -14.625 -19.751 1.00 0.00 C ATOM 623 O GLN A 41 54.144 -15.017 -19.521 1.00 0.00 O ATOM 624 CB GLN A 41 51.333 -16.222 -18.802 1.00 0.00 C ATOM 625 CG GLN A 41 50.275 -16.456 -17.717 1.00 0.00 C ATOM 626 CD GLN A 41 50.866 -16.253 -16.324 1.00 0.00 C ATOM 627 OE1 GLN A 41 51.919 -16.808 -16.009 1.00 0.00 O ATOM 628 NE2 GLN A 41 50.247 -15.486 -15.468 1.00 0.00 N ATOM 0 H GLN A 41 49.898 -14.242 -18.969 1.00 0.00 H new ATOM 0 HA GLN A 41 52.352 -14.639 -17.719 1.00 0.00 H new ATOM 0 HB2 GLN A 41 50.892 -16.372 -19.787 1.00 0.00 H new ATOM 0 HB3 GLN A 41 52.137 -16.951 -18.698 1.00 0.00 H new ATOM 0 HG2 GLN A 41 49.440 -15.772 -17.865 1.00 0.00 H new ATOM 0 HG3 GLN A 41 49.878 -17.467 -17.804 1.00 0.00 H new ATOM 0 HE21 GLN A 41 49.375 -15.027 -15.732 1.00 0.00 H new ATOM 0 HE22 GLN A 41 50.636 -15.345 -14.535 1.00 0.00 H new ATOM 637 N LYS A 42 52.664 -14.036 -20.900 1.00 0.00 N ATOM 638 CA LYS A 42 53.618 -13.938 -22.001 1.00 0.00 C ATOM 639 C LYS A 42 54.905 -13.239 -21.545 1.00 0.00 C ATOM 640 O LYS A 42 54.837 -12.326 -20.720 1.00 0.00 O ATOM 641 CB LYS A 42 52.995 -13.153 -23.156 1.00 0.00 C ATOM 642 CG LYS A 42 51.853 -13.965 -23.770 1.00 0.00 C ATOM 643 CD LYS A 42 51.620 -13.513 -25.213 1.00 0.00 C ATOM 644 CE LYS A 42 50.784 -14.561 -25.949 1.00 0.00 C ATOM 645 NZ LYS A 42 50.975 -14.404 -27.420 1.00 0.00 N ATOM 0 H LYS A 42 51.750 -13.625 -21.089 1.00 0.00 H new ATOM 0 HA LYS A 42 53.866 -14.946 -22.332 1.00 0.00 H new ATOM 0 HB2 LYS A 42 52.621 -12.194 -22.798 1.00 0.00 H new ATOM 0 HB3 LYS A 42 53.750 -12.938 -23.912 1.00 0.00 H new ATOM 0 HG2 LYS A 42 52.095 -15.028 -23.746 1.00 0.00 H new ATOM 0 HG3 LYS A 42 50.943 -13.832 -23.185 1.00 0.00 H new ATOM 0 HD2 LYS A 42 51.108 -12.551 -25.225 1.00 0.00 H new ATOM 0 HD3 LYS A 42 52.575 -13.373 -25.720 1.00 0.00 H new ATOM 0 HE2 LYS A 42 51.080 -15.563 -25.638 1.00 0.00 H new ATOM 0 HE3 LYS A 42 49.731 -14.446 -25.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 50.407 -15.116 -27.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 50.672 -13.452 -27.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 51.980 -14.534 -27.655 1.00 0.00 H new ATOM 659 N PRO A 43 56.065 -13.624 -22.044 1.00 0.00 N ATOM 660 CA PRO A 43 57.348 -12.977 -21.625 1.00 0.00 C ATOM 661 C PRO A 43 57.368 -11.468 -21.870 1.00 0.00 C ATOM 662 O PRO A 43 58.112 -10.739 -21.212 1.00 0.00 O ATOM 663 CB PRO A 43 58.432 -13.671 -22.459 1.00 0.00 C ATOM 664 CG PRO A 43 57.821 -14.942 -22.939 1.00 0.00 C ATOM 665 CD PRO A 43 56.321 -14.682 -23.044 1.00 0.00 C ATOM 0 HA PRO A 43 57.498 -13.089 -20.551 1.00 0.00 H new ATOM 0 HB2 PRO A 43 58.742 -13.045 -23.296 1.00 0.00 H new ATOM 0 HB3 PRO A 43 59.322 -13.866 -21.860 1.00 0.00 H new ATOM 0 HG2 PRO A 43 58.234 -15.232 -23.905 1.00 0.00 H new ATOM 0 HG3 PRO A 43 58.027 -15.758 -22.247 1.00 0.00 H new ATOM 0 HD2 PRO A 43 56.042 -14.358 -24.047 1.00 0.00 H new ATOM 0 HD3 PRO A 43 55.745 -15.582 -22.828 1.00 0.00 H new ATOM 673 N GLY A 44 56.556 -11.001 -22.815 1.00 0.00 N ATOM 674 CA GLY A 44 56.601 -9.599 -23.215 1.00 0.00 C ATOM 675 C GLY A 44 56.402 -8.671 -22.023 1.00 0.00 C ATOM 676 O GLY A 44 55.590 -8.939 -21.137 1.00 0.00 O ATOM 0 H GLY A 44 55.867 -11.565 -23.312 1.00 0.00 H new ATOM 0 HA2 GLY A 44 57.560 -9.385 -23.688 1.00 0.00 H new ATOM 0 HA3 GLY A 44 55.828 -9.407 -23.960 1.00 0.00 H new ATOM 680 N THR A 45 57.153 -7.574 -22.014 1.00 0.00 N ATOM 681 CA THR A 45 57.040 -6.578 -20.949 1.00 0.00 C ATOM 682 C THR A 45 55.620 -6.014 -20.832 1.00 0.00 C ATOM 683 O THR A 45 55.216 -5.571 -19.757 1.00 0.00 O ATOM 684 CB THR A 45 58.021 -5.433 -21.212 1.00 0.00 C ATOM 685 OG1 THR A 45 59.322 -5.966 -21.414 1.00 0.00 O ATOM 686 CG2 THR A 45 58.040 -4.483 -20.013 1.00 0.00 C ATOM 0 H THR A 45 57.845 -7.351 -22.729 1.00 0.00 H new ATOM 0 HA THR A 45 57.278 -7.075 -20.008 1.00 0.00 H new ATOM 0 HB THR A 45 57.707 -4.884 -22.100 1.00 0.00 H new ATOM 0 HG1 THR A 45 59.952 -5.235 -21.584 1.00 0.00 H new ATOM 0 HG21 THR A 45 58.740 -3.669 -20.204 1.00 0.00 H new ATOM 0 HG22 THR A 45 57.042 -4.074 -19.857 1.00 0.00 H new ATOM 0 HG23 THR A 45 58.352 -5.028 -19.122 1.00 0.00 H new ATOM 694 N HIS A 46 54.864 -6.028 -21.929 1.00 0.00 N ATOM 695 CA HIS A 46 53.526 -5.448 -21.934 1.00 0.00 C ATOM 696 C HIS A 46 52.545 -6.369 -22.653 1.00 0.00 C ATOM 697 O HIS A 46 52.495 -6.314 -23.870 1.00 0.00 O ATOM 698 CB HIS A 46 53.561 -4.088 -22.635 1.00 0.00 C ATOM 699 CG HIS A 46 52.301 -3.284 -22.460 1.00 0.00 C ATOM 700 ND1 HIS A 46 51.930 -2.749 -21.238 1.00 0.00 N ATOM 701 CD2 HIS A 46 51.324 -2.905 -23.348 1.00 0.00 C ATOM 702 CE1 HIS A 46 50.777 -2.083 -21.419 1.00 0.00 C ATOM 703 NE2 HIS A 46 50.362 -2.146 -22.687 1.00 0.00 N ATOM 704 OXT HIS A 46 51.859 -7.117 -21.975 1.00 0.00 O ATOM 0 H HIS A 46 55.155 -6.432 -22.819 1.00 0.00 H new ATOM 0 HA HIS A 46 53.195 -5.322 -20.903 1.00 0.00 H new ATOM 0 HB2 HIS A 46 54.404 -3.513 -22.252 1.00 0.00 H new ATOM 0 HB3 HIS A 46 53.738 -4.242 -23.699 1.00 0.00 H new ATOM 0 HD2 HIS A 46 51.305 -3.157 -24.398 1.00 0.00 H new ATOM 0 HE1 HIS A 46 50.250 -1.560 -20.635 1.00 0.00 H new ATOM 0 HE2 HIS A 46 49.521 -1.728 -23.085 1.00 0.00 H new TER 712 HIS A 46