USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 361 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 PHE N :NH3+ -112:sc= 1.03 (180deg=0.68) USER MOD Single : A 4 LYS NZ :NH3+ -158:sc= -0.158 (180deg=-1.03!) USER MOD Single : A 19 SER OG : rot 100:sc= 1.28 USER MOD Single : A 20 THR OG1 : rot 106:sc= 1.2 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0935 X(o=-0.093,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 25.164 10.171 6.287 1.00 0.00 N ATOM 2 CA PHE A 1 24.059 9.771 5.372 1.00 0.00 C ATOM 3 C PHE A 1 24.653 8.977 4.218 1.00 0.00 C ATOM 4 O PHE A 1 25.852 8.832 4.123 1.00 0.00 O ATOM 5 CB PHE A 1 23.445 11.079 4.865 1.00 0.00 C ATOM 6 CG PHE A 1 23.409 12.089 5.987 1.00 0.00 C ATOM 7 CD1 PHE A 1 22.604 11.858 7.111 1.00 0.00 C ATOM 8 CD2 PHE A 1 24.190 13.250 5.911 1.00 0.00 C ATOM 9 CE1 PHE A 1 22.580 12.787 8.156 1.00 0.00 C ATOM 10 CE2 PHE A 1 24.163 14.179 6.956 1.00 0.00 C ATOM 11 CZ PHE A 1 23.360 13.947 8.079 1.00 0.00 C ATOM 0 H1 PHE A 1 25.068 9.664 7.190 1.00 0.00 H new ATOM 0 H2 PHE A 1 26.078 9.933 5.852 1.00 0.00 H new ATOM 0 H3 PHE A 1 25.119 11.196 6.459 1.00 0.00 H new ATOM 0 HA PHE A 1 23.306 9.153 5.861 1.00 0.00 H new ATOM 0 HB2 PHE A 1 24.029 11.468 4.031 1.00 0.00 H new ATOM 0 HB3 PHE A 1 22.437 10.899 4.492 1.00 0.00 H new ATOM 0 HD1 PHE A 1 22.003 10.963 7.170 1.00 0.00 H new ATOM 0 HD2 PHE A 1 24.812 13.427 5.046 1.00 0.00 H new ATOM 0 HE1 PHE A 1 21.960 12.610 9.022 1.00 0.00 H new ATOM 0 HE2 PHE A 1 24.762 15.076 6.897 1.00 0.00 H new ATOM 0 HZ PHE A 1 23.342 14.664 8.887 1.00 0.00 H new ATOM 23 N GLY A 2 23.840 8.462 3.347 1.00 0.00 N ATOM 24 CA GLY A 2 24.378 7.682 2.206 1.00 0.00 C ATOM 25 C GLY A 2 23.591 6.385 2.084 1.00 0.00 C ATOM 26 O GLY A 2 22.661 6.282 1.314 1.00 0.00 O ATOM 0 H GLY A 2 22.824 8.547 3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 2 24.300 8.259 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 2 25.436 7.469 2.360 1.00 0.00 H new ATOM 30 N PHE A 3 23.950 5.394 2.844 1.00 0.00 N ATOM 31 CA PHE A 3 23.219 4.100 2.766 1.00 0.00 C ATOM 32 C PHE A 3 21.737 4.325 3.036 1.00 0.00 C ATOM 33 O PHE A 3 20.895 3.987 2.233 1.00 0.00 O ATOM 34 CB PHE A 3 23.828 3.213 3.851 1.00 0.00 C ATOM 35 CG PHE A 3 25.107 2.600 3.335 1.00 0.00 C ATOM 36 CD1 PHE A 3 25.052 1.520 2.444 1.00 0.00 C ATOM 37 CD2 PHE A 3 26.346 3.107 3.744 1.00 0.00 C ATOM 38 CE1 PHE A 3 26.235 0.949 1.963 1.00 0.00 C ATOM 39 CE2 PHE A 3 27.529 2.535 3.263 1.00 0.00 C ATOM 40 CZ PHE A 3 27.474 1.456 2.373 1.00 0.00 C ATOM 0 H PHE A 3 24.717 5.422 3.516 1.00 0.00 H new ATOM 0 HA PHE A 3 23.306 3.642 1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 3 24.029 3.801 4.747 1.00 0.00 H new ATOM 0 HB3 PHE A 3 23.124 2.430 4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 3 24.096 1.128 2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 3 26.389 3.939 4.431 1.00 0.00 H new ATOM 0 HE1 PHE A 3 26.193 0.117 1.275 1.00 0.00 H new ATOM 0 HE2 PHE A 3 28.485 2.926 3.579 1.00 0.00 H new ATOM 0 HZ PHE A 3 28.387 1.015 2.003 1.00 0.00 H new ATOM 50 N LYS A 4 21.409 4.895 4.161 1.00 0.00 N ATOM 51 CA LYS A 4 19.974 5.137 4.471 1.00 0.00 C ATOM 52 C LYS A 4 19.346 6.000 3.380 1.00 0.00 C ATOM 53 O LYS A 4 18.151 5.959 3.154 1.00 0.00 O ATOM 54 CB LYS A 4 19.957 5.876 5.811 1.00 0.00 C ATOM 55 CG LYS A 4 20.134 4.877 6.961 1.00 0.00 C ATOM 56 CD LYS A 4 19.267 5.309 8.149 1.00 0.00 C ATOM 57 CE LYS A 4 19.648 4.501 9.399 1.00 0.00 C ATOM 58 NZ LYS A 4 19.778 3.086 8.940 1.00 0.00 N ATOM 0 H LYS A 4 22.069 5.202 4.876 1.00 0.00 H new ATOM 0 HA LYS A 4 19.406 4.208 4.521 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.755 6.618 5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 4 19.016 6.415 5.927 1.00 0.00 H new ATOM 0 HG2 LYS A 4 19.851 3.876 6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.181 4.831 7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 4 19.401 6.374 8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 4 18.213 5.157 7.915 1.00 0.00 H new ATOM 0 HE2 LYS A 4 20.583 4.861 9.828 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.886 4.593 10.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 19.664 2.446 9.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 19.044 2.882 8.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 20.717 2.944 8.516 1.00 0.00 H new ATOM 72 N ASP A 5 20.129 6.785 2.700 1.00 0.00 N ATOM 73 CA ASP A 5 19.555 7.634 1.628 1.00 0.00 C ATOM 74 C ASP A 5 19.295 6.767 0.413 1.00 0.00 C ATOM 75 O ASP A 5 18.256 6.855 -0.210 1.00 0.00 O ATOM 76 CB ASP A 5 20.600 8.705 1.322 1.00 0.00 C ATOM 77 CG ASP A 5 20.727 9.653 2.518 1.00 0.00 C ATOM 78 OD1 ASP A 5 21.278 9.233 3.527 1.00 0.00 O ATOM 79 OD2 ASP A 5 20.261 10.777 2.416 1.00 0.00 O ATOM 0 H ASP A 5 21.135 6.875 2.840 1.00 0.00 H new ATOM 0 HA ASP A 5 18.613 8.098 1.921 1.00 0.00 H new ATOM 0 HB2 ASP A 5 21.562 8.239 1.110 1.00 0.00 H new ATOM 0 HB3 ASP A 5 20.313 9.263 0.431 1.00 0.00 H new ATOM 85 N ILE A 6 20.213 5.906 0.087 1.00 0.00 N ATOM 86 CA ILE A 6 19.988 5.012 -1.073 1.00 0.00 C ATOM 87 C ILE A 6 18.825 4.089 -0.732 1.00 0.00 C ATOM 88 O ILE A 6 17.943 3.858 -1.536 1.00 0.00 O ATOM 89 CB ILE A 6 21.288 4.222 -1.247 1.00 0.00 C ATOM 90 CG1 ILE A 6 22.462 5.194 -1.385 1.00 0.00 C ATOM 91 CG2 ILE A 6 21.204 3.359 -2.509 1.00 0.00 C ATOM 92 CD1 ILE A 6 23.178 4.939 -2.713 1.00 0.00 C ATOM 0 H ILE A 6 21.103 5.784 0.571 1.00 0.00 H new ATOM 0 HA ILE A 6 19.744 5.545 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 6 21.437 3.583 -0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 6 22.104 6.223 -1.344 1.00 0.00 H new ATOM 0 HG13 ILE A 6 23.156 5.064 -0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 6 22.131 2.799 -2.629 1.00 0.00 H new ATOM 0 HG22 ILE A 6 20.369 2.664 -2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 6 21.052 3.999 -3.378 1.00 0.00 H new ATOM 0 HD11 ILE A 6 24.015 5.630 -2.814 1.00 0.00 H new ATOM 0 HD12 ILE A 6 23.549 3.914 -2.735 1.00 0.00 H new ATOM 0 HD13 ILE A 6 22.481 5.091 -3.537 1.00 0.00 H new ATOM 104 N ILE A 7 18.807 3.575 0.467 1.00 0.00 N ATOM 105 CA ILE A 7 17.689 2.688 0.869 1.00 0.00 C ATOM 106 C ILE A 7 16.379 3.445 0.681 1.00 0.00 C ATOM 107 O ILE A 7 15.409 2.907 0.191 1.00 0.00 O ATOM 108 CB ILE A 7 17.934 2.369 2.345 1.00 0.00 C ATOM 109 CG1 ILE A 7 19.184 1.495 2.477 1.00 0.00 C ATOM 110 CG2 ILE A 7 16.733 1.615 2.920 1.00 0.00 C ATOM 111 CD1 ILE A 7 19.324 1.027 3.926 1.00 0.00 C ATOM 0 H ILE A 7 19.518 3.733 1.181 1.00 0.00 H new ATOM 0 HA ILE A 7 17.632 1.773 0.280 1.00 0.00 H new ATOM 0 HB ILE A 7 18.074 3.301 2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.112 0.635 1.811 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.068 2.058 2.178 1.00 0.00 H new ATOM 0 HG21 ILE A 7 16.914 1.391 3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 7 15.839 2.232 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 7 16.590 0.685 2.370 1.00 0.00 H new ATOM 0 HD11 ILE A 7 20.213 0.404 4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 7 19.415 1.893 4.581 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.444 0.449 4.208 1.00 0.00 H new ATOM 123 N ARG A 8 16.346 4.696 1.051 1.00 0.00 N ATOM 124 CA ARG A 8 15.097 5.478 0.867 1.00 0.00 C ATOM 125 C ARG A 8 14.748 5.495 -0.616 1.00 0.00 C ATOM 126 O ARG A 8 13.616 5.280 -1.001 1.00 0.00 O ATOM 127 CB ARG A 8 15.412 6.893 1.359 1.00 0.00 C ATOM 128 CG ARG A 8 14.786 7.106 2.741 1.00 0.00 C ATOM 129 CD ARG A 8 15.300 8.418 3.344 1.00 0.00 C ATOM 130 NE ARG A 8 16.781 8.306 3.309 1.00 0.00 N ATOM 131 CZ ARG A 8 17.515 9.394 3.235 1.00 0.00 C ATOM 132 NH1 ARG A 8 17.586 10.054 2.095 1.00 0.00 N ATOM 133 NH2 ARG A 8 18.165 9.822 4.299 1.00 0.00 N ATOM 0 H ARG A 8 17.125 5.205 1.469 1.00 0.00 H new ATOM 0 HA ARG A 8 14.253 5.056 1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.491 7.040 1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.024 7.629 0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.699 7.134 2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.035 6.271 3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.956 9.278 2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.939 8.551 4.364 1.00 0.00 H new ATOM 0 HE ARG A 8 17.226 7.389 3.342 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.074 9.719 1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.153 10.899 2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.098 9.309 5.178 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.735 10.666 4.243 1.00 0.00 H new ATOM 147 N ALA A 9 15.717 5.738 -1.453 1.00 0.00 N ATOM 148 CA ALA A 9 15.439 5.752 -2.912 1.00 0.00 C ATOM 149 C ALA A 9 14.920 4.387 -3.328 1.00 0.00 C ATOM 150 O ALA A 9 13.947 4.271 -4.045 1.00 0.00 O ATOM 151 CB ALA A 9 16.778 6.035 -3.593 1.00 0.00 C ATOM 0 H ALA A 9 16.684 5.926 -1.190 1.00 0.00 H new ATOM 0 HA ALA A 9 14.694 6.499 -3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.639 6.058 -4.674 1.00 0.00 H new ATOM 0 HB2 ALA A 9 17.161 6.998 -3.256 1.00 0.00 H new ATOM 0 HB3 ALA A 9 17.490 5.251 -3.335 1.00 0.00 H new ATOM 157 N ILE A 10 15.554 3.350 -2.872 1.00 0.00 N ATOM 158 CA ILE A 10 15.086 1.990 -3.234 1.00 0.00 C ATOM 159 C ILE A 10 13.677 1.793 -2.683 1.00 0.00 C ATOM 160 O ILE A 10 12.808 1.252 -3.337 1.00 0.00 O ATOM 161 CB ILE A 10 16.072 1.023 -2.573 1.00 0.00 C ATOM 162 CG1 ILE A 10 17.502 1.391 -2.976 1.00 0.00 C ATOM 163 CG2 ILE A 10 15.781 -0.408 -3.031 1.00 0.00 C ATOM 164 CD1 ILE A 10 18.143 0.211 -3.708 1.00 0.00 C ATOM 0 H ILE A 10 16.374 3.384 -2.266 1.00 0.00 H new ATOM 0 HA ILE A 10 15.049 1.828 -4.311 1.00 0.00 H new ATOM 0 HB ILE A 10 15.963 1.092 -1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.495 2.272 -3.618 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.087 1.646 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.486 -1.092 -2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.764 -0.681 -2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.886 -0.472 -4.114 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.162 0.471 -3.996 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.163 -0.658 -3.050 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.562 -0.022 -4.600 1.00 0.00 H new ATOM 176 N ARG A 11 13.439 2.241 -1.489 1.00 0.00 N ATOM 177 CA ARG A 11 12.084 2.090 -0.905 1.00 0.00 C ATOM 178 C ARG A 11 11.083 2.890 -1.730 1.00 0.00 C ATOM 179 O ARG A 11 9.901 2.608 -1.723 1.00 0.00 O ATOM 180 CB ARG A 11 12.176 2.657 0.513 1.00 0.00 C ATOM 181 CG ARG A 11 11.736 1.590 1.519 1.00 0.00 C ATOM 182 CD ARG A 11 10.255 1.253 1.301 1.00 0.00 C ATOM 183 NE ARG A 11 9.527 2.540 1.478 1.00 0.00 N ATOM 184 CZ ARG A 11 8.258 2.611 1.144 1.00 0.00 C ATOM 185 NH1 ARG A 11 7.922 2.603 -0.132 1.00 0.00 N ATOM 186 NH2 ARG A 11 7.333 2.671 2.086 1.00 0.00 N ATOM 0 H ARG A 11 14.123 2.705 -0.891 1.00 0.00 H new ATOM 0 HA ARG A 11 11.754 1.051 -0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.198 2.972 0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.545 3.541 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.344 0.693 1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.891 1.949 2.536 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.088 0.841 0.306 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.912 0.506 2.017 1.00 0.00 H new ATOM 0 HE ARG A 11 10.008 3.357 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.645 2.542 -0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.940 2.658 -0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.605 2.662 3.069 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.347 2.726 1.830 1.00 0.00 H new ATOM 200 N ARG A 12 11.534 3.890 -2.434 1.00 0.00 N ATOM 201 CA ARG A 12 10.595 4.699 -3.251 1.00 0.00 C ATOM 202 C ARG A 12 10.544 4.161 -4.674 1.00 0.00 C ATOM 203 O ARG A 12 9.542 4.286 -5.352 1.00 0.00 O ATOM 204 CB ARG A 12 11.157 6.120 -3.242 1.00 0.00 C ATOM 205 CG ARG A 12 10.438 6.956 -2.181 1.00 0.00 C ATOM 206 CD ARG A 12 9.476 7.935 -2.865 1.00 0.00 C ATOM 207 NE ARG A 12 8.724 7.120 -3.861 1.00 0.00 N ATOM 208 CZ ARG A 12 8.617 7.542 -5.103 1.00 0.00 C ATOM 209 NH1 ARG A 12 8.222 8.781 -5.338 1.00 0.00 N ATOM 210 NH2 ARG A 12 8.902 6.726 -6.102 1.00 0.00 N ATOM 0 H ARG A 12 12.511 4.180 -2.477 1.00 0.00 H new ATOM 0 HA ARG A 12 9.581 4.666 -2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.227 6.096 -3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.032 6.576 -4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.888 6.305 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.165 7.503 -1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.801 8.392 -2.142 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.020 8.745 -3.351 1.00 0.00 H new ATOM 0 HE ARG A 12 8.294 6.238 -3.581 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.003 9.403 -4.560 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.137 9.116 -6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.204 5.771 -5.910 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.820 7.051 -7.065 1.00 0.00 H new ATOM 224 N ILE A 13 11.599 3.575 -5.144 1.00 0.00 N ATOM 225 CA ILE A 13 11.570 3.040 -6.524 1.00 0.00 C ATOM 226 C ILE A 13 10.949 1.649 -6.494 1.00 0.00 C ATOM 227 O ILE A 13 10.314 1.218 -7.434 1.00 0.00 O ATOM 228 CB ILE A 13 13.034 2.999 -6.974 1.00 0.00 C ATOM 229 CG1 ILE A 13 13.101 2.823 -8.491 1.00 0.00 C ATOM 230 CG2 ILE A 13 13.763 1.837 -6.302 1.00 0.00 C ATOM 231 CD1 ILE A 13 13.478 1.377 -8.817 1.00 0.00 C ATOM 0 H ILE A 13 12.475 3.443 -4.638 1.00 0.00 H new ATOM 0 HA ILE A 13 10.977 3.644 -7.211 1.00 0.00 H new ATOM 0 HB ILE A 13 13.513 3.936 -6.689 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.139 3.070 -8.940 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.836 3.507 -8.916 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.802 1.820 -6.631 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.727 1.962 -5.220 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.281 0.898 -6.575 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.526 1.249 -9.898 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.450 1.147 -8.380 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.727 0.703 -8.405 1.00 0.00 H new ATOM 243 N ALA A 14 11.119 0.942 -5.415 1.00 0.00 N ATOM 244 CA ALA A 14 10.533 -0.415 -5.332 1.00 0.00 C ATOM 245 C ALA A 14 9.113 -0.352 -4.786 1.00 0.00 C ATOM 246 O ALA A 14 8.509 -1.371 -4.565 1.00 0.00 O ATOM 247 CB ALA A 14 11.418 -1.198 -4.363 1.00 0.00 C ATOM 0 H ALA A 14 11.637 1.246 -4.591 1.00 0.00 H new ATOM 0 HA ALA A 14 10.489 -0.883 -6.315 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.035 -2.213 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.437 -1.232 -4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.414 -0.708 -3.390 1.00 0.00 H new ATOM 253 N VAL A 15 8.568 0.817 -4.556 1.00 0.00 N ATOM 254 CA VAL A 15 7.181 0.870 -4.020 1.00 0.00 C ATOM 255 C VAL A 15 6.262 -0.060 -4.826 1.00 0.00 C ATOM 256 O VAL A 15 5.537 -0.845 -4.252 1.00 0.00 O ATOM 257 CB VAL A 15 6.730 2.329 -4.157 1.00 0.00 C ATOM 258 CG1 VAL A 15 5.323 2.484 -3.581 1.00 0.00 C ATOM 259 CG2 VAL A 15 7.682 3.247 -3.392 1.00 0.00 C ATOM 0 H VAL A 15 9.017 1.719 -4.714 1.00 0.00 H new ATOM 0 HA VAL A 15 7.139 0.539 -2.982 1.00 0.00 H new ATOM 0 HB VAL A 15 6.734 2.601 -5.212 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.002 3.521 -3.678 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.634 1.838 -4.125 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.328 2.203 -2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.353 4.281 -3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.684 2.971 -2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.689 3.145 -3.796 1.00 0.00 H new ATOM 269 N PRO A 16 6.306 0.044 -6.131 1.00 0.00 N ATOM 270 CA PRO A 16 5.438 -0.821 -6.960 1.00 0.00 C ATOM 271 C PRO A 16 5.918 -2.268 -6.898 1.00 0.00 C ATOM 272 O PRO A 16 5.131 -3.191 -6.857 1.00 0.00 O ATOM 273 CB PRO A 16 5.583 -0.247 -8.367 1.00 0.00 C ATOM 274 CG PRO A 16 6.903 0.458 -8.365 1.00 0.00 C ATOM 275 CD PRO A 16 7.140 0.940 -6.955 1.00 0.00 C ATOM 0 HA PRO A 16 4.401 -0.834 -6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.558 -1.036 -9.119 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.769 0.440 -8.598 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.700 -0.214 -8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.895 1.295 -9.063 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.193 0.871 -6.681 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.847 1.983 -6.834 1.00 0.00 H new ATOM 283 N VAL A 17 7.197 -2.481 -6.884 1.00 0.00 N ATOM 284 CA VAL A 17 7.698 -3.874 -6.818 1.00 0.00 C ATOM 285 C VAL A 17 7.261 -4.496 -5.494 1.00 0.00 C ATOM 286 O VAL A 17 6.800 -5.615 -5.445 1.00 0.00 O ATOM 287 CB VAL A 17 9.224 -3.763 -6.895 1.00 0.00 C ATOM 288 CG1 VAL A 17 9.829 -5.146 -7.144 1.00 0.00 C ATOM 289 CG2 VAL A 17 9.614 -2.829 -8.045 1.00 0.00 C ATOM 0 H VAL A 17 7.914 -1.756 -6.915 1.00 0.00 H new ATOM 0 HA VAL A 17 7.312 -4.503 -7.620 1.00 0.00 H new ATOM 0 HB VAL A 17 9.601 -3.363 -5.954 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.915 -5.064 -7.198 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.556 -5.815 -6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.448 -5.546 -8.084 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.700 -2.751 -8.098 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.232 -3.229 -8.984 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.188 -1.841 -7.872 1.00 0.00 H new ATOM 299 N VAL A 18 7.396 -3.775 -4.424 1.00 0.00 N ATOM 300 CA VAL A 18 6.990 -4.314 -3.106 1.00 0.00 C ATOM 301 C VAL A 18 5.503 -4.668 -3.128 1.00 0.00 C ATOM 302 O VAL A 18 5.113 -5.751 -2.750 1.00 0.00 O ATOM 303 CB VAL A 18 7.273 -3.178 -2.119 1.00 0.00 C ATOM 304 CG1 VAL A 18 6.882 -3.606 -0.706 1.00 0.00 C ATOM 305 CG2 VAL A 18 8.767 -2.840 -2.144 1.00 0.00 C ATOM 0 H VAL A 18 7.773 -2.828 -4.406 1.00 0.00 H new ATOM 0 HA VAL A 18 7.525 -5.224 -2.835 1.00 0.00 H new ATOM 0 HB VAL A 18 6.690 -2.303 -2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.086 -2.793 -0.010 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.819 -3.848 -0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.461 -4.484 -0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.969 -2.031 -1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.344 -3.720 -1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.053 -2.528 -3.148 1.00 0.00 H new ATOM 315 N SER A 19 4.673 -3.768 -3.562 1.00 0.00 N ATOM 316 CA SER A 19 3.215 -4.061 -3.595 1.00 0.00 C ATOM 317 C SER A 19 2.916 -5.276 -4.481 1.00 0.00 C ATOM 318 O SER A 19 1.937 -5.967 -4.288 1.00 0.00 O ATOM 319 CB SER A 19 2.591 -2.799 -4.178 1.00 0.00 C ATOM 320 OG SER A 19 3.183 -1.657 -3.563 1.00 0.00 O ATOM 0 H SER A 19 4.939 -2.842 -3.896 1.00 0.00 H new ATOM 0 HA SER A 19 2.820 -4.306 -2.609 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.745 -2.767 -5.257 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.514 -2.800 -4.010 1.00 0.00 H new ATOM 0 HG SER A 19 3.865 -1.281 -4.158 1.00 0.00 H new ATOM 326 N THR A 20 3.731 -5.541 -5.457 1.00 0.00 N ATOM 327 CA THR A 20 3.454 -6.702 -6.338 1.00 0.00 C ATOM 328 C THR A 20 4.220 -7.946 -5.863 1.00 0.00 C ATOM 329 O THR A 20 3.821 -9.064 -6.123 1.00 0.00 O ATOM 330 CB THR A 20 3.928 -6.248 -7.719 1.00 0.00 C ATOM 331 OG1 THR A 20 3.592 -4.875 -7.900 1.00 0.00 O ATOM 332 CG2 THR A 20 3.246 -7.089 -8.801 1.00 0.00 C ATOM 0 H THR A 20 4.571 -5.008 -5.682 1.00 0.00 H new ATOM 0 HA THR A 20 2.402 -6.987 -6.338 1.00 0.00 H new ATOM 0 HB THR A 20 5.008 -6.376 -7.795 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.401 -4.327 -7.824 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.586 -6.763 -9.784 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.500 -8.139 -8.659 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.165 -6.965 -8.731 1.00 0.00 H new ATOM 340 N LEU A 21 5.315 -7.774 -5.181 1.00 0.00 N ATOM 341 CA LEU A 21 6.080 -8.965 -4.717 1.00 0.00 C ATOM 342 C LEU A 21 5.620 -9.367 -3.320 1.00 0.00 C ATOM 343 O LEU A 21 5.657 -10.524 -2.954 1.00 0.00 O ATOM 344 CB LEU A 21 7.548 -8.535 -4.691 1.00 0.00 C ATOM 345 CG LEU A 21 8.224 -8.927 -6.010 1.00 0.00 C ATOM 346 CD1 LEU A 21 8.139 -10.443 -6.201 1.00 0.00 C ATOM 347 CD2 LEU A 21 7.520 -8.231 -7.179 1.00 0.00 C ATOM 0 H LEU A 21 5.712 -6.870 -4.926 1.00 0.00 H new ATOM 0 HA LEU A 21 5.928 -9.824 -5.371 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.619 -7.458 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.061 -9.008 -3.854 1.00 0.00 H new ATOM 0 HG LEU A 21 9.269 -8.620 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.620 -10.719 -7.139 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.643 -10.943 -5.374 1.00 0.00 H new ATOM 0 HD13 LEU A 21 7.093 -10.748 -6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.004 -8.512 -8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.473 -8.534 -7.206 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.581 -7.150 -7.049 1.00 0.00 H new ATOM 359 N PHE A 22 5.187 -8.430 -2.535 1.00 0.00 N ATOM 360 CA PHE A 22 4.726 -8.771 -1.173 1.00 0.00 C ATOM 361 C PHE A 22 3.226 -9.001 -1.211 1.00 0.00 C ATOM 362 O PHE A 22 2.464 -8.076 -1.379 1.00 0.00 O ATOM 363 CB PHE A 22 5.053 -7.560 -0.303 1.00 0.00 C ATOM 364 CG PHE A 22 6.541 -7.504 -0.047 1.00 0.00 C ATOM 365 CD1 PHE A 22 7.419 -7.148 -1.080 1.00 0.00 C ATOM 366 CD2 PHE A 22 7.045 -7.809 1.224 1.00 0.00 C ATOM 367 CE1 PHE A 22 8.796 -7.098 -0.842 1.00 0.00 C ATOM 368 CE2 PHE A 22 8.423 -7.758 1.461 1.00 0.00 C ATOM 369 CZ PHE A 22 9.299 -7.402 0.429 1.00 0.00 C ATOM 0 H PHE A 22 5.133 -7.441 -2.780 1.00 0.00 H new ATOM 0 HA PHE A 22 5.203 -9.671 -0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.725 -6.646 -0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.514 -7.623 0.642 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.032 -6.912 -2.060 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.370 -8.084 2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.472 -6.825 -1.639 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.811 -7.994 2.441 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.362 -7.362 0.613 1.00 0.00 H new ATOM 379 N PRO A 23 2.854 -10.231 -1.042 1.00 0.00 N ATOM 380 CA PRO A 23 1.422 -10.602 -1.054 1.00 0.00 C ATOM 381 C PRO A 23 0.607 -9.903 0.051 1.00 0.00 C ATOM 382 O PRO A 23 -0.567 -9.686 -0.137 1.00 0.00 O ATOM 383 CB PRO A 23 1.442 -12.124 -0.884 1.00 0.00 C ATOM 384 CG PRO A 23 2.764 -12.419 -0.253 1.00 0.00 C ATOM 385 CD PRO A 23 3.717 -11.394 -0.817 1.00 0.00 C ATOM 0 HA PRO A 23 0.926 -10.285 -1.971 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.619 -12.463 -0.255 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.340 -12.631 -1.844 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.706 -12.345 0.833 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.093 -13.432 -0.487 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.525 -11.168 -0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 23 4.179 -11.739 -1.742 1.00 0.00 H new ATOM 393 N PRO A 24 1.209 -9.565 1.171 1.00 0.00 N ATOM 394 CA PRO A 24 0.430 -8.893 2.229 1.00 0.00 C ATOM 395 C PRO A 24 0.311 -7.393 1.943 1.00 0.00 C ATOM 396 O PRO A 24 -0.648 -6.753 2.322 1.00 0.00 O ATOM 397 CB PRO A 24 1.244 -9.141 3.493 1.00 0.00 C ATOM 398 CG PRO A 24 2.653 -9.364 3.031 1.00 0.00 C ATOM 399 CD PRO A 24 2.610 -9.760 1.572 1.00 0.00 C ATOM 0 HA PRO A 24 -0.591 -9.268 2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.184 -8.289 4.171 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.868 -10.008 4.037 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.245 -8.458 3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.129 -10.145 3.624 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.282 -9.143 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 24 2.921 -10.796 1.434 1.00 0.00 H new ATOM 407 N ALA A 25 1.278 -6.823 1.283 1.00 0.00 N ATOM 408 CA ALA A 25 1.214 -5.364 0.992 1.00 0.00 C ATOM 409 C ALA A 25 0.383 -5.110 -0.257 1.00 0.00 C ATOM 410 O ALA A 25 0.878 -4.596 -1.237 1.00 0.00 O ATOM 411 CB ALA A 25 2.659 -4.929 0.750 1.00 0.00 C ATOM 0 H ALA A 25 2.108 -7.302 0.933 1.00 0.00 H new ATOM 0 HA ALA A 25 0.752 -4.812 1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.686 -3.862 0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.254 -5.130 1.641 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.070 -5.484 -0.093 1.00 0.00 H new ATOM 417 N ALA A 26 -0.873 -5.450 -0.231 1.00 0.00 N ATOM 418 CA ALA A 26 -1.729 -5.211 -1.427 1.00 0.00 C ATOM 419 C ALA A 26 -3.194 -5.489 -1.094 1.00 0.00 C ATOM 420 O ALA A 26 -4.018 -4.603 -1.171 1.00 0.00 O ATOM 421 CB ALA A 26 -1.229 -6.179 -2.502 1.00 0.00 C ATOM 0 H ALA A 26 -1.345 -5.882 0.564 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.668 -4.176 -1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.820 -6.052 -3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.181 -5.972 -2.719 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.329 -7.204 -2.144 1.00 0.00 H new ATOM 427 N PRO A 27 -3.486 -6.711 -0.730 1.00 0.00 N ATOM 428 CA PRO A 27 -4.881 -7.075 -0.393 1.00 0.00 C ATOM 429 C PRO A 27 -5.325 -6.357 0.875 1.00 0.00 C ATOM 430 O PRO A 27 -6.489 -6.075 1.061 1.00 0.00 O ATOM 431 CB PRO A 27 -4.827 -8.587 -0.189 1.00 0.00 C ATOM 432 CG PRO A 27 -3.403 -8.872 0.158 1.00 0.00 C ATOM 433 CD PRO A 27 -2.576 -7.855 -0.585 1.00 0.00 C ATOM 0 HA PRO A 27 -5.597 -6.790 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.500 -8.903 0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.129 -9.119 -1.091 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.242 -8.794 1.233 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.127 -9.885 -0.133 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.678 -7.585 -0.029 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.250 -8.234 -1.554 1.00 0.00 H new ATOM 441 N LEU A 28 -4.416 -6.046 1.750 1.00 0.00 N ATOM 442 CA LEU A 28 -4.830 -5.335 2.982 1.00 0.00 C ATOM 443 C LEU A 28 -5.350 -3.961 2.593 1.00 0.00 C ATOM 444 O LEU A 28 -6.382 -3.524 3.060 1.00 0.00 O ATOM 445 CB LEU A 28 -3.577 -5.222 3.851 1.00 0.00 C ATOM 446 CG LEU A 28 -3.086 -6.623 4.235 1.00 0.00 C ATOM 447 CD1 LEU A 28 -2.050 -6.515 5.356 1.00 0.00 C ATOM 448 CD2 LEU A 28 -4.268 -7.470 4.719 1.00 0.00 C ATOM 0 H LEU A 28 -3.420 -6.250 1.668 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.620 -5.855 3.524 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.795 -4.688 3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.796 -4.644 4.749 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.633 -7.095 3.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.702 -7.512 5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.205 -5.917 5.014 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.503 -6.040 6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.915 -8.465 4.991 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.723 -6.996 5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.007 -7.552 3.922 1.00 0.00 H new ATOM 460 N ALA A 29 -4.661 -3.286 1.714 1.00 0.00 N ATOM 461 CA ALA A 29 -5.150 -1.955 1.273 1.00 0.00 C ATOM 462 C ALA A 29 -6.568 -2.136 0.756 1.00 0.00 C ATOM 463 O ALA A 29 -7.427 -1.305 0.949 1.00 0.00 O ATOM 464 CB ALA A 29 -4.220 -1.519 0.141 1.00 0.00 C ATOM 0 H ALA A 29 -3.789 -3.597 1.287 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.155 -1.212 2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.530 -0.541 -0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.197 -1.459 0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.269 -2.245 -0.670 1.00 0.00 H new ATOM 470 N HIS A 30 -6.811 -3.244 0.119 1.00 0.00 N ATOM 471 CA HIS A 30 -8.171 -3.533 -0.401 1.00 0.00 C ATOM 472 C HIS A 30 -9.176 -3.426 0.738 1.00 0.00 C ATOM 473 O HIS A 30 -10.187 -2.762 0.640 1.00 0.00 O ATOM 474 CB HIS A 30 -8.097 -4.978 -0.887 1.00 0.00 C ATOM 475 CG HIS A 30 -8.841 -5.119 -2.185 1.00 0.00 C ATOM 476 ND1 HIS A 30 -8.198 -5.104 -3.414 1.00 0.00 N ATOM 477 CD2 HIS A 30 -10.176 -5.286 -2.461 1.00 0.00 C ATOM 478 CE1 HIS A 30 -9.139 -5.260 -4.364 1.00 0.00 C ATOM 479 NE2 HIS A 30 -10.361 -5.376 -3.838 1.00 0.00 N ATOM 0 H HIS A 30 -6.117 -3.969 -0.065 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.479 -2.845 -1.188 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.056 -5.273 -1.020 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -8.524 -5.645 -0.138 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.962 -5.339 -1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.931 -5.288 -5.423 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.241 -5.503 -4.338 1.00 0.00 H new ATOM 487 N ALA A 31 -8.903 -4.084 1.827 1.00 0.00 N ATOM 488 CA ALA A 31 -9.841 -4.032 2.979 1.00 0.00 C ATOM 489 C ALA A 31 -10.005 -2.595 3.461 1.00 0.00 C ATOM 490 O ALA A 31 -11.031 -2.227 3.991 1.00 0.00 O ATOM 491 CB ALA A 31 -9.199 -4.883 4.072 1.00 0.00 C ATOM 0 H ALA A 31 -8.070 -4.656 1.969 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.831 -4.399 2.709 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.840 -4.888 4.953 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -9.071 -5.903 3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -8.226 -4.466 4.334 1.00 0.00 H new ATOM 497 N ILE A 32 -9.010 -1.781 3.294 1.00 0.00 N ATOM 498 CA ILE A 32 -9.139 -0.377 3.760 1.00 0.00 C ATOM 499 C ILE A 32 -9.739 0.493 2.657 1.00 0.00 C ATOM 500 O ILE A 32 -10.411 1.466 2.923 1.00 0.00 O ATOM 501 CB ILE A 32 -7.715 0.076 4.091 1.00 0.00 C ATOM 502 CG1 ILE A 32 -6.936 -1.077 4.729 1.00 0.00 C ATOM 503 CG2 ILE A 32 -7.761 1.246 5.075 1.00 0.00 C ATOM 504 CD1 ILE A 32 -6.138 -0.547 5.920 1.00 0.00 C ATOM 0 H ILE A 32 -8.119 -2.021 2.859 1.00 0.00 H new ATOM 0 HA ILE A 32 -9.798 -0.293 4.624 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.222 0.386 3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -7.622 -1.859 5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.265 -1.527 3.997 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.745 1.566 5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -8.309 2.076 4.628 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -8.262 0.932 5.991 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.581 -1.365 6.378 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -5.442 0.220 5.579 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -6.821 -0.118 6.653 1.00 0.00 H new ATOM 516 N GLY A 33 -9.496 0.169 1.427 1.00 0.00 N ATOM 517 CA GLY A 33 -10.050 1.002 0.333 1.00 0.00 C ATOM 518 C GLY A 33 -11.473 0.559 0.016 1.00 0.00 C ATOM 519 O GLY A 33 -12.323 1.364 -0.306 1.00 0.00 O ATOM 0 H GLY A 33 -8.940 -0.633 1.130 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.043 2.052 0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.425 0.913 -0.556 1.00 0.00 H new ATOM 523 N GLU A 34 -11.745 -0.710 0.091 1.00 0.00 N ATOM 524 CA GLU A 34 -13.119 -1.187 -0.230 1.00 0.00 C ATOM 525 C GLU A 34 -13.808 -1.731 1.017 1.00 0.00 C ATOM 526 O GLU A 34 -15.011 -1.657 1.152 1.00 0.00 O ATOM 527 CB GLU A 34 -12.923 -2.297 -1.261 1.00 0.00 C ATOM 528 CG GLU A 34 -11.699 -1.983 -2.122 1.00 0.00 C ATOM 529 CD GLU A 34 -11.944 -2.502 -3.537 1.00 0.00 C ATOM 530 OE1 GLU A 34 -11.421 -1.909 -4.463 1.00 0.00 O ATOM 531 OE2 GLU A 34 -12.660 -3.482 -3.669 1.00 0.00 O ATOM 0 H GLU A 34 -11.081 -1.436 0.359 1.00 0.00 H new ATOM 0 HA GLU A 34 -13.750 -0.383 -0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.791 -3.255 -0.759 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -13.810 -2.385 -1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -11.517 -0.908 -2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -10.810 -2.450 -1.698 1.00 0.00 H new ATOM 539 N GLY A 35 -13.068 -2.284 1.928 1.00 0.00 N ATOM 540 CA GLY A 35 -13.706 -2.826 3.154 1.00 0.00 C ATOM 541 C GLY A 35 -14.530 -1.721 3.803 1.00 0.00 C ATOM 542 O GLY A 35 -15.662 -1.928 4.197 1.00 0.00 O ATOM 0 H GLY A 35 -12.054 -2.385 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -14.342 -3.676 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -12.947 -3.188 3.847 1.00 0.00 H new ATOM 546 N VAL A 36 -13.980 -0.544 3.916 1.00 0.00 N ATOM 547 CA VAL A 36 -14.748 0.563 4.534 1.00 0.00 C ATOM 548 C VAL A 36 -16.055 0.763 3.770 1.00 0.00 C ATOM 549 O VAL A 36 -17.107 0.918 4.355 1.00 0.00 O ATOM 550 CB VAL A 36 -13.847 1.800 4.433 1.00 0.00 C ATOM 551 CG1 VAL A 36 -12.620 1.608 5.328 1.00 0.00 C ATOM 552 CG2 VAL A 36 -13.384 2.011 2.985 1.00 0.00 C ATOM 0 H VAL A 36 -13.037 -0.305 3.608 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.012 0.362 5.572 1.00 0.00 H new ATOM 0 HB VAL A 36 -14.414 2.673 4.755 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -11.978 2.486 5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -12.941 1.474 6.361 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -12.067 0.727 5.003 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.746 2.893 2.932 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -12.824 1.137 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.253 2.153 2.342 1.00 0.00 H new ATOM 562 N ASP A 37 -15.999 0.740 2.471 1.00 0.00 N ATOM 563 CA ASP A 37 -17.243 0.911 1.675 1.00 0.00 C ATOM 564 C ASP A 37 -18.167 -0.255 1.958 1.00 0.00 C ATOM 565 O ASP A 37 -19.351 -0.095 2.154 1.00 0.00 O ATOM 566 CB ASP A 37 -16.814 0.881 0.209 1.00 0.00 C ATOM 567 CG ASP A 37 -18.044 0.634 -0.669 1.00 0.00 C ATOM 568 OD1 ASP A 37 -18.661 1.605 -1.073 1.00 0.00 O ATOM 569 OD2 ASP A 37 -18.343 -0.522 -0.928 1.00 0.00 O ATOM 0 H ASP A 37 -15.147 0.610 1.926 1.00 0.00 H new ATOM 0 HA ASP A 37 -17.763 1.838 1.918 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -16.341 1.824 -0.064 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -16.075 0.096 0.050 1.00 0.00 H new ATOM 575 N TYR A 38 -17.626 -1.434 1.982 1.00 0.00 N ATOM 576 CA TYR A 38 -18.463 -2.631 2.253 1.00 0.00 C ATOM 577 C TYR A 38 -19.184 -2.466 3.584 1.00 0.00 C ATOM 578 O TYR A 38 -20.326 -2.846 3.736 1.00 0.00 O ATOM 579 CB TYR A 38 -17.483 -3.800 2.327 1.00 0.00 C ATOM 580 CG TYR A 38 -18.217 -5.088 2.050 1.00 0.00 C ATOM 581 CD1 TYR A 38 -19.050 -5.644 3.028 1.00 0.00 C ATOM 582 CD2 TYR A 38 -18.065 -5.726 0.814 1.00 0.00 C ATOM 583 CE1 TYR A 38 -19.730 -6.837 2.771 1.00 0.00 C ATOM 584 CE2 TYR A 38 -18.745 -6.920 0.556 1.00 0.00 C ATOM 585 CZ TYR A 38 -19.579 -7.476 1.534 1.00 0.00 C ATOM 586 OH TYR A 38 -20.251 -8.653 1.279 1.00 0.00 O ATOM 0 H TYR A 38 -16.636 -1.623 1.825 1.00 0.00 H new ATOM 0 HA TYR A 38 -19.222 -2.785 1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -16.681 -3.663 1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -17.019 -3.838 3.313 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -19.167 -5.151 3.982 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -17.423 -5.296 0.060 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -20.372 -7.266 3.526 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -18.627 -7.414 -0.397 1.00 0.00 H new ATOM 0 HH TYR A 38 -20.036 -8.963 0.374 1.00 0.00 H new ATOM 596 N LEU A 39 -18.523 -1.915 4.554 1.00 0.00 N ATOM 597 CA LEU A 39 -19.173 -1.739 5.879 1.00 0.00 C ATOM 598 C LEU A 39 -20.026 -0.473 5.881 1.00 0.00 C ATOM 599 O LEU A 39 -21.016 -0.385 6.576 1.00 0.00 O ATOM 600 CB LEU A 39 -18.026 -1.608 6.880 1.00 0.00 C ATOM 601 CG LEU A 39 -17.715 -2.980 7.488 1.00 0.00 C ATOM 602 CD1 LEU A 39 -17.385 -3.978 6.376 1.00 0.00 C ATOM 603 CD2 LEU A 39 -16.515 -2.861 8.432 1.00 0.00 C ATOM 0 H LEU A 39 -17.562 -1.578 4.490 1.00 0.00 H new ATOM 0 HA LEU A 39 -19.831 -2.572 6.125 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -17.141 -1.210 6.384 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -18.295 -0.903 7.667 1.00 0.00 H new ATOM 0 HG LEU A 39 -18.586 -3.331 8.042 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.165 -4.951 6.814 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -18.238 -4.068 5.703 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.517 -3.627 5.818 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -16.294 -3.837 8.864 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.648 -2.506 7.875 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.748 -2.155 9.229 1.00 0.00 H new ATOM 615 N LEU A 40 -19.645 0.511 5.122 1.00 0.00 N ATOM 616 CA LEU A 40 -20.436 1.770 5.098 1.00 0.00 C ATOM 617 C LEU A 40 -21.659 1.605 4.205 1.00 0.00 C ATOM 618 O LEU A 40 -22.717 2.129 4.483 1.00 0.00 O ATOM 619 CB LEU A 40 -19.500 2.829 4.516 1.00 0.00 C ATOM 620 CG LEU A 40 -19.936 4.215 4.996 1.00 0.00 C ATOM 621 CD1 LEU A 40 -19.183 4.575 6.279 1.00 0.00 C ATOM 622 CD2 LEU A 40 -19.626 5.252 3.914 1.00 0.00 C ATOM 0 H LEU A 40 -18.823 0.500 4.518 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.793 2.044 6.091 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.474 2.632 4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -19.519 2.787 3.427 1.00 0.00 H new ATOM 0 HG LEU A 40 -21.008 4.207 5.196 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -19.495 5.562 6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -19.406 3.838 7.051 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -18.111 4.581 6.082 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -19.937 6.239 4.256 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.555 5.258 3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -20.165 4.998 3.001 1.00 0.00 H new ATOM 634 N GLY A 41 -21.519 0.902 3.127 1.00 0.00 N ATOM 635 CA GLY A 41 -22.661 0.722 2.206 1.00 0.00 C ATOM 636 C GLY A 41 -22.132 0.849 0.785 1.00 0.00 C ATOM 637 O GLY A 41 -21.627 1.883 0.393 1.00 0.00 O ATOM 0 H GLY A 41 -20.655 0.440 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -23.124 -0.253 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -23.429 1.472 2.397 1.00 0.00 H new ATOM 641 N ASP A 42 -22.227 -0.191 0.009 1.00 0.00 N ATOM 642 CA ASP A 42 -21.711 -0.128 -1.388 1.00 0.00 C ATOM 643 C ASP A 42 -22.719 0.538 -2.317 1.00 0.00 C ATOM 644 O ASP A 42 -22.700 0.327 -3.516 1.00 0.00 O ATOM 645 CB ASP A 42 -21.506 -1.578 -1.811 1.00 0.00 C ATOM 646 CG ASP A 42 -22.857 -2.191 -2.180 1.00 0.00 C ATOM 647 OD1 ASP A 42 -23.644 -2.424 -1.276 1.00 0.00 O ATOM 648 OD2 ASP A 42 -23.084 -2.418 -3.357 1.00 0.00 O ATOM 0 H ASP A 42 -22.640 -1.084 0.280 1.00 0.00 H new ATOM 0 HA ASP A 42 -20.793 0.457 -1.441 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -20.826 -1.628 -2.661 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -21.046 -2.144 -1.001 1.00 0.00 H new ATOM 654 N GLU A 43 -23.585 1.347 -1.797 1.00 0.00 N ATOM 655 CA GLU A 43 -24.571 2.027 -2.667 1.00 0.00 C ATOM 656 C GLU A 43 -24.054 3.417 -3.043 1.00 0.00 C ATOM 657 O GLU A 43 -24.776 4.220 -3.600 1.00 0.00 O ATOM 658 CB GLU A 43 -25.844 2.131 -1.825 1.00 0.00 C ATOM 659 CG GLU A 43 -26.317 0.726 -1.437 1.00 0.00 C ATOM 660 CD GLU A 43 -25.670 0.315 -0.113 1.00 0.00 C ATOM 661 OE1 GLU A 43 -25.256 1.201 0.617 1.00 0.00 O ATOM 662 OE2 GLU A 43 -25.600 -0.873 0.150 1.00 0.00 O ATOM 0 H GLU A 43 -23.654 1.569 -0.804 1.00 0.00 H new ATOM 0 HA GLU A 43 -24.750 1.488 -3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -25.653 2.722 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -26.623 2.646 -2.387 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -27.403 0.710 -1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -26.054 0.014 -2.219 1.00 0.00 H new ATOM 670 N ALA A 44 -22.812 3.708 -2.743 1.00 0.00 N ATOM 671 CA ALA A 44 -22.250 5.045 -3.081 1.00 0.00 C ATOM 672 C ALA A 44 -23.091 6.132 -2.417 1.00 0.00 C ATOM 673 O ALA A 44 -23.555 5.972 -1.309 1.00 0.00 O ATOM 674 CB ALA A 44 -22.325 5.153 -4.607 1.00 0.00 C ATOM 0 H ALA A 44 -22.164 3.073 -2.277 1.00 0.00 H new ATOM 0 HA ALA A 44 -21.225 5.166 -2.730 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -21.926 6.117 -4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -21.739 4.352 -5.058 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -23.363 5.068 -4.927 1.00 0.00 H new ATOM 680 N GLN A 45 -23.295 7.235 -3.077 1.00 0.00 N ATOM 681 CA GLN A 45 -24.111 8.316 -2.468 1.00 0.00 C ATOM 682 C GLN A 45 -25.221 8.713 -3.431 1.00 0.00 C ATOM 683 O GLN A 45 -24.967 9.305 -4.461 1.00 0.00 O ATOM 684 CB GLN A 45 -23.150 9.486 -2.260 1.00 0.00 C ATOM 685 CG GLN A 45 -21.751 8.958 -1.942 1.00 0.00 C ATOM 686 CD GLN A 45 -20.919 10.087 -1.337 1.00 0.00 C ATOM 687 OE1 GLN A 45 -19.900 10.462 -1.881 1.00 0.00 O ATOM 688 NE2 GLN A 45 -21.316 10.653 -0.230 1.00 0.00 N ATOM 0 H GLN A 45 -22.933 7.434 -4.010 1.00 0.00 H new ATOM 0 HA GLN A 45 -24.575 8.008 -1.531 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -23.119 10.107 -3.155 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -23.504 10.118 -1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -21.814 8.122 -1.246 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -21.275 8.583 -2.848 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -22.172 10.337 0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -20.770 11.411 0.179 1.00 0.00 H new ATOM 697 N ALA A 46 -26.441 8.399 -3.105 1.00 0.00 N ATOM 698 CA ALA A 46 -27.571 8.763 -3.996 1.00 0.00 C ATOM 699 C ALA A 46 -28.830 8.890 -3.156 1.00 0.00 C ATOM 700 O ALA A 46 -28.713 8.772 -1.949 1.00 0.00 O ATOM 701 CB ALA A 46 -27.716 7.606 -4.983 1.00 0.00 C ATOM 702 OXT ALA A 46 -29.885 9.086 -3.728 1.00 0.00 O ATOM 0 H ALA A 46 -26.704 7.903 -2.254 1.00 0.00 H new ATOM 0 HA ALA A 46 -27.404 9.706 -4.517 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -28.536 7.814 -5.670 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -26.790 7.491 -5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -27.925 6.686 -4.437 1.00 0.00 H new TER 708 ALA A 46