USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 337 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 Set 1.1: X 34 GLN :FLIP amide:sc= -0.476 F(o=-3.1!,f=-0.42) USER MOD Set 1.2: X 38 TYR OH : rot 12:sc= 0.0558 USER MOD Single : X 13 SER OG : rot -88:sc= -2.33! USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 16 GLN : amide:sc= -1.63 K(o=-1.6,f=-9.2!) USER MOD Single : X 17 MET CE :methyl -171:sc= -0.756 (180deg=-0.929) USER MOD Single : X 19 SER OG : rot 180:sc= 0 USER MOD Single : X 20 MET CE :methyl 164:sc= -0.112 (180deg=-0.526) USER MOD Single : X 23 SER OG : rot -16:sc= 0.86 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 35 THR OG1 : rot 87:sc= 0.439 USER MOD Single : X 36 LYS NZ :NH3+ 169:sc= -0.0149 (180deg=-0.197) USER MOD Single : X 37 ASN : amide:sc= -0.775 X(o=-0.78,f=-1) USER MOD Single : X 46 THR OG1 : rot 110:sc= 2.07 USER MOD Single : X 48 GLN :FLIP amide:sc= -0.233 F(o=-1.4!,f=-0.23) USER MOD Single : X 49 TYR OH : rot -7:sc= -2.42! USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 29.494 7.751 -0.408 1.00 0.00 N ATOM 65 CA ALA X 6 30.528 8.329 0.448 1.00 0.00 C ATOM 66 C ALA X 6 30.045 8.370 1.888 1.00 0.00 C ATOM 67 O ALA X 6 29.900 9.435 2.491 1.00 0.00 O ATOM 68 CB ALA X 6 30.932 9.719 -0.029 1.00 0.00 C ATOM 0 HA ALA X 6 31.414 7.696 0.391 1.00 0.00 H new ATOM 0 HB1 ALA X 6 31.702 10.120 0.630 1.00 0.00 H new ATOM 0 HB2 ALA X 6 31.320 9.656 -1.046 1.00 0.00 H new ATOM 0 HB3 ALA X 6 30.063 10.376 -0.013 1.00 0.00 H new ATOM 74 N ASP X 7 29.816 7.190 2.427 1.00 0.00 N ATOM 75 CA ASP X 7 29.367 7.033 3.795 1.00 0.00 C ATOM 76 C ASP X 7 30.587 6.884 4.665 1.00 0.00 C ATOM 77 O ASP X 7 31.573 6.339 4.195 1.00 0.00 O ATOM 78 CB ASP X 7 28.480 5.781 3.882 1.00 0.00 C ATOM 79 CG ASP X 7 27.882 5.535 5.250 1.00 0.00 C ATOM 80 OD1 ASP X 7 28.630 5.200 6.185 1.00 0.00 O ATOM 81 OD2 ASP X 7 26.652 5.669 5.385 1.00 0.00 O ATOM 0 H ASP X 7 29.937 6.310 1.926 1.00 0.00 H new ATOM 0 HA ASP X 7 28.786 7.894 4.127 1.00 0.00 H new ATOM 0 HB2 ASP X 7 27.672 5.871 3.156 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.071 4.911 3.595 1.00 0.00 H new ATOM 86 N PRO X 8 30.559 7.369 5.923 1.00 0.00 N ATOM 87 CA PRO X 8 31.702 7.268 6.852 1.00 0.00 C ATOM 88 C PRO X 8 32.397 5.900 6.808 1.00 0.00 C ATOM 89 O PRO X 8 33.597 5.796 7.054 1.00 0.00 O ATOM 90 CB PRO X 8 31.046 7.498 8.210 1.00 0.00 C ATOM 91 CG PRO X 8 29.912 8.425 7.921 1.00 0.00 C ATOM 92 CD PRO X 8 29.414 8.071 6.541 1.00 0.00 C ATOM 0 HA PRO X 8 32.494 7.976 6.607 1.00 0.00 H new ATOM 0 HB2 PRO X 8 30.694 6.563 8.645 1.00 0.00 H new ATOM 0 HB3 PRO X 8 31.747 7.936 8.921 1.00 0.00 H new ATOM 0 HG2 PRO X 8 29.120 8.312 8.661 1.00 0.00 H new ATOM 0 HG3 PRO X 8 30.240 9.464 7.961 1.00 0.00 H new ATOM 0 HD2 PRO X 8 28.531 7.434 6.586 1.00 0.00 H new ATOM 0 HD3 PRO X 8 29.137 8.960 5.975 1.00 0.00 H new ATOM 100 N ARG X 9 31.661 4.885 6.376 1.00 0.00 N ATOM 101 CA ARG X 9 32.214 3.558 6.153 1.00 0.00 C ATOM 102 C ARG X 9 33.257 3.553 5.027 1.00 0.00 C ATOM 103 O ARG X 9 34.371 3.075 5.224 1.00 0.00 O ATOM 104 CB ARG X 9 31.078 2.587 5.820 1.00 0.00 C ATOM 105 CG ARG X 9 30.061 2.455 6.942 1.00 0.00 C ATOM 106 CD ARG X 9 28.724 1.928 6.439 1.00 0.00 C ATOM 107 NE ARG X 9 28.763 0.511 6.078 1.00 0.00 N ATOM 108 CZ ARG X 9 27.729 -0.133 5.532 1.00 0.00 C ATOM 109 NH1 ARG X 9 26.612 0.529 5.251 1.00 0.00 N ATOM 110 NH2 ARG X 9 27.807 -1.432 5.278 1.00 0.00 N ATOM 0 H ARG X 9 30.665 4.959 6.171 1.00 0.00 H new ATOM 0 HA ARG X 9 32.720 3.244 7.066 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.572 2.925 4.916 1.00 0.00 H new ATOM 0 HB3 ARG X 9 31.499 1.606 5.601 1.00 0.00 H new ATOM 0 HG2 ARG X 9 30.451 1.784 7.708 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.914 3.426 7.414 1.00 0.00 H new ATOM 0 HD2 ARG X 9 27.968 2.080 7.209 1.00 0.00 H new ATOM 0 HD3 ARG X 9 28.415 2.509 5.570 1.00 0.00 H new ATOM 0 HE ARG X 9 29.622 -0.010 6.252 1.00 0.00 H new ATOM 0 HH11 ARG X 9 26.546 1.527 5.452 1.00 0.00 H new ATOM 0 HH12 ARG X 9 25.820 0.040 4.834 1.00 0.00 H new ATOM 0 HH21 ARG X 9 28.660 -1.945 5.500 1.00 0.00 H new ATOM 0 HH22 ARG X 9 27.014 -1.919 4.861 1.00 0.00 H new ATOM 124 N LEU X 10 32.880 4.025 3.834 1.00 0.00 N ATOM 125 CA LEU X 10 33.773 3.999 2.682 1.00 0.00 C ATOM 126 C LEU X 10 34.447 5.339 2.437 1.00 0.00 C ATOM 127 O LEU X 10 35.535 5.377 1.886 1.00 0.00 O ATOM 128 CB LEU X 10 33.033 3.562 1.419 1.00 0.00 C ATOM 129 CG LEU X 10 32.432 2.161 1.477 1.00 0.00 C ATOM 130 CD1 LEU X 10 30.994 2.217 1.964 1.00 0.00 C ATOM 131 CD2 LEU X 10 32.524 1.488 0.119 1.00 0.00 C ATOM 0 H LEU X 10 31.962 4.428 3.646 1.00 0.00 H new ATOM 0 HA LEU X 10 34.549 3.271 2.917 1.00 0.00 H new ATOM 0 HB2 LEU X 10 32.234 4.276 1.219 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.723 3.611 0.576 1.00 0.00 H new ATOM 0 HG LEU X 10 33.004 1.566 2.189 1.00 0.00 H new ATOM 0 HD11 LEU X 10 30.582 1.208 1.999 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.964 2.656 2.961 1.00 0.00 H new ATOM 0 HD13 LEU X 10 30.402 2.827 1.282 1.00 0.00 H new ATOM 0 HD21 LEU X 10 32.091 0.489 0.178 1.00 0.00 H new ATOM 0 HD22 LEU X 10 31.978 2.078 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU X 10 33.570 1.413 -0.180 1.00 0.00 H new ATOM 143 N ILE X 11 33.829 6.438 2.857 1.00 0.00 N ATOM 144 CA ILE X 11 34.442 7.749 2.673 1.00 0.00 C ATOM 145 C ILE X 11 35.727 7.829 3.492 1.00 0.00 C ATOM 146 O ILE X 11 36.641 8.585 3.174 1.00 0.00 O ATOM 147 CB ILE X 11 33.488 8.913 3.051 1.00 0.00 C ATOM 148 CG1 ILE X 11 34.012 10.236 2.494 1.00 0.00 C ATOM 149 CG2 ILE X 11 33.313 9.018 4.557 1.00 0.00 C ATOM 150 CD1 ILE X 11 33.115 11.413 2.797 1.00 0.00 C ATOM 0 H ILE X 11 32.920 6.449 3.319 1.00 0.00 H new ATOM 0 HA ILE X 11 34.668 7.861 1.613 1.00 0.00 H new ATOM 0 HB ILE X 11 32.515 8.700 2.609 1.00 0.00 H new ATOM 0 HG12 ILE X 11 35.003 10.428 2.906 1.00 0.00 H new ATOM 0 HG13 ILE X 11 34.128 10.146 1.414 1.00 0.00 H new ATOM 0 HG21 ILE X 11 32.639 9.843 4.788 1.00 0.00 H new ATOM 0 HG22 ILE X 11 32.893 8.088 4.940 1.00 0.00 H new ATOM 0 HG23 ILE X 11 34.281 9.198 5.024 1.00 0.00 H new ATOM 0 HD11 ILE X 11 33.548 12.319 2.372 1.00 0.00 H new ATOM 0 HD12 ILE X 11 32.131 11.242 2.361 1.00 0.00 H new ATOM 0 HD13 ILE X 11 33.019 11.529 3.877 1.00 0.00 H new ATOM 162 N GLU X 12 35.815 6.967 4.497 1.00 0.00 N ATOM 163 CA GLU X 12 37.027 6.868 5.306 1.00 0.00 C ATOM 164 C GLU X 12 37.975 5.786 4.789 1.00 0.00 C ATOM 165 O GLU X 12 39.184 5.871 4.992 1.00 0.00 O ATOM 166 CB GLU X 12 36.672 6.584 6.764 1.00 0.00 C ATOM 167 CG GLU X 12 36.023 7.758 7.474 1.00 0.00 C ATOM 168 CD GLU X 12 36.994 8.882 7.747 1.00 0.00 C ATOM 169 OE1 GLU X 12 37.478 9.501 6.782 1.00 0.00 O ATOM 170 OE2 GLU X 12 37.273 9.144 8.930 1.00 0.00 O ATOM 0 H GLU X 12 35.068 6.329 4.772 1.00 0.00 H new ATOM 0 HA GLU X 12 37.540 7.827 5.233 1.00 0.00 H new ATOM 0 HB2 GLU X 12 35.998 5.729 6.804 1.00 0.00 H new ATOM 0 HB3 GLU X 12 37.578 6.302 7.301 1.00 0.00 H new ATOM 0 HG2 GLU X 12 35.199 8.134 6.867 1.00 0.00 H new ATOM 0 HG3 GLU X 12 35.595 7.416 8.416 1.00 0.00 H new ATOM 177 N SER X 13 37.423 4.707 4.251 1.00 0.00 N ATOM 178 CA SER X 13 38.240 3.561 3.861 1.00 0.00 C ATOM 179 C SER X 13 38.608 3.567 2.374 1.00 0.00 C ATOM 180 O SER X 13 39.753 3.317 2.008 1.00 0.00 O ATOM 181 CB SER X 13 37.519 2.259 4.212 1.00 0.00 C ATOM 182 OG SER X 13 36.229 2.217 3.623 1.00 0.00 O ATOM 0 H SER X 13 36.424 4.599 4.075 1.00 0.00 H new ATOM 0 HA SER X 13 39.173 3.635 4.420 1.00 0.00 H new ATOM 0 HB2 SER X 13 38.108 1.409 3.867 1.00 0.00 H new ATOM 0 HB3 SER X 13 37.431 2.168 5.295 1.00 0.00 H new ATOM 0 HG SER X 13 35.580 2.636 4.226 1.00 0.00 H new ATOM 188 N LEU X 14 37.623 3.775 1.517 1.00 0.00 N ATOM 189 CA LEU X 14 37.832 3.714 0.086 1.00 0.00 C ATOM 190 C LEU X 14 38.125 5.100 -0.427 1.00 0.00 C ATOM 191 O LEU X 14 38.996 5.294 -1.276 1.00 0.00 O ATOM 192 CB LEU X 14 36.588 3.118 -0.599 1.00 0.00 C ATOM 193 CG LEU X 14 36.750 2.719 -2.071 1.00 0.00 C ATOM 194 CD1 LEU X 14 35.730 1.654 -2.441 1.00 0.00 C ATOM 195 CD2 LEU X 14 36.591 3.921 -2.987 1.00 0.00 C ATOM 0 H LEU X 14 36.665 3.989 1.793 1.00 0.00 H new ATOM 0 HA LEU X 14 38.681 3.070 -0.142 1.00 0.00 H new ATOM 0 HB2 LEU X 14 36.277 2.237 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.778 3.843 -0.528 1.00 0.00 H new ATOM 0 HG LEU X 14 37.756 2.319 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU X 14 35.855 1.379 -3.488 1.00 0.00 H new ATOM 0 HD12 LEU X 14 35.879 0.774 -1.815 1.00 0.00 H new ATOM 0 HD13 LEU X 14 34.724 2.044 -2.286 1.00 0.00 H new ATOM 0 HD21 LEU X 14 36.711 3.607 -4.024 1.00 0.00 H new ATOM 0 HD22 LEU X 14 35.600 4.353 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU X 14 37.348 4.666 -2.744 1.00 0.00 H new ATOM 207 N SER X 15 37.377 6.068 0.080 1.00 0.00 N ATOM 208 CA SER X 15 37.544 7.432 -0.359 1.00 0.00 C ATOM 209 C SER X 15 38.874 7.999 0.131 1.00 0.00 C ATOM 210 O SER X 15 39.447 8.874 -0.517 1.00 0.00 O ATOM 211 CB SER X 15 36.378 8.312 0.093 1.00 0.00 C ATOM 212 OG SER X 15 36.337 9.531 -0.634 1.00 0.00 O ATOM 0 H SER X 15 36.657 5.930 0.789 1.00 0.00 H new ATOM 0 HA SER X 15 37.552 7.430 -1.449 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.440 7.774 -0.043 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.472 8.525 1.158 1.00 0.00 H new ATOM 0 HG SER X 15 35.581 10.071 -0.324 1.00 0.00 H new ATOM 218 N GLN X 16 39.418 7.408 1.204 1.00 0.00 N ATOM 219 CA GLN X 16 40.749 7.768 1.686 1.00 0.00 C ATOM 220 C GLN X 16 41.769 7.595 0.573 1.00 0.00 C ATOM 221 O GLN X 16 42.483 8.528 0.213 1.00 0.00 O ATOM 222 CB GLN X 16 41.134 6.896 2.898 1.00 0.00 C ATOM 223 CG GLN X 16 42.580 7.048 3.374 1.00 0.00 C ATOM 224 CD GLN X 16 43.546 6.127 2.641 1.00 0.00 C ATOM 225 OE1 GLN X 16 43.398 4.908 2.671 1.00 0.00 O ATOM 226 NE2 GLN X 16 44.535 6.701 1.967 1.00 0.00 N ATOM 0 H GLN X 16 38.955 6.681 1.750 1.00 0.00 H new ATOM 0 HA GLN X 16 40.738 8.812 1.998 1.00 0.00 H new ATOM 0 HB2 GLN X 16 40.468 7.138 3.726 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.960 5.851 2.644 1.00 0.00 H new ATOM 0 HG2 GLN X 16 42.896 8.082 3.235 1.00 0.00 H new ATOM 0 HG3 GLN X 16 42.629 6.841 4.443 1.00 0.00 H new ATOM 0 HE21 GLN X 16 44.628 7.717 1.964 1.00 0.00 H new ATOM 0 HE22 GLN X 16 45.202 6.126 1.452 1.00 0.00 H new ATOM 235 N MET X 17 41.876 6.370 0.081 1.00 0.00 N ATOM 236 CA MET X 17 42.865 6.046 -0.929 1.00 0.00 C ATOM 237 C MET X 17 42.439 6.540 -2.304 1.00 0.00 C ATOM 238 O MET X 17 43.281 6.794 -3.161 1.00 0.00 O ATOM 239 CB MET X 17 43.140 4.538 -0.938 1.00 0.00 C ATOM 240 CG MET X 17 41.894 3.675 -1.017 1.00 0.00 C ATOM 241 SD MET X 17 42.217 1.962 -0.550 1.00 0.00 S ATOM 242 CE MET X 17 43.501 1.521 -1.714 1.00 0.00 C ATOM 0 H MET X 17 41.289 5.586 0.366 1.00 0.00 H new ATOM 0 HA MET X 17 43.791 6.562 -0.677 1.00 0.00 H new ATOM 0 HB2 MET X 17 43.784 4.303 -1.785 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.692 4.276 -0.035 1.00 0.00 H new ATOM 0 HG2 MET X 17 41.126 4.089 -0.364 1.00 0.00 H new ATOM 0 HG3 MET X 17 41.498 3.704 -2.032 1.00 0.00 H new ATOM 0 HE1 MET X 17 43.691 0.449 -1.657 1.00 0.00 H new ATOM 0 HE2 MET X 17 43.181 1.779 -2.724 1.00 0.00 H new ATOM 0 HE3 MET X 17 44.414 2.065 -1.472 1.00 0.00 H new ATOM 252 N LEU X 18 41.140 6.742 -2.494 1.00 0.00 N ATOM 253 CA LEU X 18 40.643 7.282 -3.754 1.00 0.00 C ATOM 254 C LEU X 18 41.077 8.739 -3.917 1.00 0.00 C ATOM 255 O LEU X 18 41.433 9.174 -5.012 1.00 0.00 O ATOM 256 CB LEU X 18 39.117 7.175 -3.818 1.00 0.00 C ATOM 257 CG LEU X 18 38.505 7.401 -5.199 1.00 0.00 C ATOM 258 CD1 LEU X 18 39.042 6.388 -6.197 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.989 7.316 -5.128 1.00 0.00 C ATOM 0 H LEU X 18 40.419 6.543 -1.800 1.00 0.00 H new ATOM 0 HA LEU X 18 41.067 6.697 -4.570 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.823 6.186 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.689 7.900 -3.126 1.00 0.00 H new ATOM 0 HG LEU X 18 38.784 8.399 -5.537 1.00 0.00 H new ATOM 0 HD11 LEU X 18 38.593 6.567 -7.174 1.00 0.00 H new ATOM 0 HD12 LEU X 18 40.125 6.489 -6.271 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.794 5.381 -5.862 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.569 7.479 -6.120 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.696 6.330 -4.768 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.613 8.078 -4.445 1.00 0.00 H new ATOM 271 N SER X 19 41.042 9.487 -2.819 1.00 0.00 N ATOM 272 CA SER X 19 41.421 10.895 -2.833 1.00 0.00 C ATOM 273 C SER X 19 42.937 11.061 -2.705 1.00 0.00 C ATOM 274 O SER X 19 43.502 12.034 -3.199 1.00 0.00 O ATOM 275 CB SER X 19 40.712 11.637 -1.693 1.00 0.00 C ATOM 276 OG SER X 19 40.874 13.043 -1.804 1.00 0.00 O ATOM 0 H SER X 19 40.754 9.139 -1.904 1.00 0.00 H new ATOM 0 HA SER X 19 41.114 11.321 -3.788 1.00 0.00 H new ATOM 0 HB2 SER X 19 39.650 11.391 -1.703 1.00 0.00 H new ATOM 0 HB3 SER X 19 41.109 11.299 -0.736 1.00 0.00 H new ATOM 0 HG SER X 19 40.409 13.485 -1.063 1.00 0.00 H new ATOM 282 N MET X 20 43.583 10.137 -1.995 1.00 0.00 N ATOM 283 CA MET X 20 45.023 10.221 -1.753 1.00 0.00 C ATOM 284 C MET X 20 45.815 9.986 -3.038 1.00 0.00 C ATOM 285 O MET X 20 46.929 10.488 -3.195 1.00 0.00 O ATOM 286 CB MET X 20 45.442 9.202 -0.684 1.00 0.00 C ATOM 287 CG MET X 20 46.887 9.344 -0.225 1.00 0.00 C ATOM 288 SD MET X 20 47.267 11.006 0.368 1.00 0.00 S ATOM 289 CE MET X 20 46.034 11.208 1.652 1.00 0.00 C ATOM 0 H MET X 20 43.133 9.322 -1.578 1.00 0.00 H new ATOM 0 HA MET X 20 45.245 11.227 -1.396 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.785 9.306 0.180 1.00 0.00 H new ATOM 0 HB3 MET X 20 45.294 8.196 -1.078 1.00 0.00 H new ATOM 0 HG2 MET X 20 47.084 8.625 0.570 1.00 0.00 H new ATOM 0 HG3 MET X 20 47.553 9.096 -1.052 1.00 0.00 H new ATOM 0 HE1 MET X 20 46.310 12.045 2.293 1.00 0.00 H new ATOM 0 HE2 MET X 20 45.063 11.404 1.197 1.00 0.00 H new ATOM 0 HE3 MET X 20 45.977 10.298 2.249 1.00 0.00 H new ATOM 299 N GLY X 21 45.253 9.204 -3.942 1.00 0.00 N ATOM 300 CA GLY X 21 45.942 8.905 -5.181 1.00 0.00 C ATOM 301 C GLY X 21 46.331 7.450 -5.279 1.00 0.00 C ATOM 302 O GLY X 21 47.381 7.113 -5.824 1.00 0.00 O ATOM 0 H GLY X 21 44.335 8.771 -3.843 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.301 9.166 -6.023 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.836 9.524 -5.257 1.00 0.00 H new ATOM 306 N PHE X 22 45.449 6.582 -4.804 1.00 0.00 N ATOM 307 CA PHE X 22 45.642 5.148 -4.890 1.00 0.00 C ATOM 308 C PHE X 22 44.527 4.585 -5.741 1.00 0.00 C ATOM 309 O PHE X 22 43.704 5.344 -6.259 1.00 0.00 O ATOM 310 CB PHE X 22 45.622 4.498 -3.498 1.00 0.00 C ATOM 311 CG PHE X 22 46.752 4.916 -2.585 1.00 0.00 C ATOM 312 CD1 PHE X 22 47.787 5.721 -3.037 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.775 4.492 -1.266 1.00 0.00 C ATOM 314 CE1 PHE X 22 48.817 6.092 -2.194 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.803 4.860 -0.421 1.00 0.00 C ATOM 316 CZ PHE X 22 48.824 5.662 -0.884 1.00 0.00 C ATOM 0 H PHE X 22 44.579 6.856 -4.348 1.00 0.00 H new ATOM 0 HA PHE X 22 46.615 4.935 -5.333 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.675 4.738 -3.014 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.653 3.415 -3.618 1.00 0.00 H new ATOM 0 HD1 PHE X 22 47.788 6.062 -4.062 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.978 3.865 -0.894 1.00 0.00 H new ATOM 0 HE1 PHE X 22 49.616 6.719 -2.561 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.807 4.519 0.604 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.627 5.953 -0.223 1.00 0.00 H new ATOM 326 N SER X 23 44.442 3.272 -5.840 1.00 0.00 N ATOM 327 CA SER X 23 43.356 2.653 -6.579 1.00 0.00 C ATOM 328 C SER X 23 43.194 1.210 -6.124 1.00 0.00 C ATOM 329 O SER X 23 43.354 0.916 -4.943 1.00 0.00 O ATOM 330 CB SER X 23 43.617 2.709 -8.094 1.00 0.00 C ATOM 331 OG SER X 23 43.722 4.047 -8.562 1.00 0.00 O ATOM 0 H SER X 23 45.104 2.618 -5.423 1.00 0.00 H new ATOM 0 HA SER X 23 42.437 3.203 -6.378 1.00 0.00 H new ATOM 0 HB2 SER X 23 44.536 2.170 -8.325 1.00 0.00 H new ATOM 0 HB3 SER X 23 42.809 2.202 -8.621 1.00 0.00 H new ATOM 0 HG SER X 23 43.353 4.658 -7.891 1.00 0.00 H new ATOM 337 N ASP X 24 43.034 0.302 -7.075 1.00 0.00 N ATOM 338 CA ASP X 24 43.046 -1.117 -6.774 1.00 0.00 C ATOM 339 C ASP X 24 44.142 -1.808 -7.567 1.00 0.00 C ATOM 340 O ASP X 24 44.279 -1.596 -8.769 1.00 0.00 O ATOM 341 CB ASP X 24 41.683 -1.763 -7.062 1.00 0.00 C ATOM 342 CG ASP X 24 41.095 -1.362 -8.397 1.00 0.00 C ATOM 343 OD1 ASP X 24 41.675 -1.711 -9.440 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.042 -0.701 -8.402 1.00 0.00 O ATOM 0 H ASP X 24 42.895 0.525 -8.061 1.00 0.00 H new ATOM 0 HA ASP X 24 43.248 -1.236 -5.710 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.790 -2.847 -7.032 1.00 0.00 H new ATOM 0 HB3 ASP X 24 40.986 -1.490 -6.270 1.00 0.00 H new ATOM 349 N GLU X 25 44.913 -2.653 -6.906 1.00 0.00 N ATOM 350 CA GLU X 25 45.965 -3.391 -7.589 1.00 0.00 C ATOM 351 C GLU X 25 45.401 -4.692 -8.171 1.00 0.00 C ATOM 352 O GLU X 25 45.971 -5.768 -7.990 1.00 0.00 O ATOM 353 CB GLU X 25 47.121 -3.691 -6.627 1.00 0.00 C ATOM 354 CG GLU X 25 48.417 -4.079 -7.323 1.00 0.00 C ATOM 355 CD GLU X 25 49.452 -4.621 -6.368 1.00 0.00 C ATOM 356 OE1 GLU X 25 49.177 -5.646 -5.717 1.00 0.00 O ATOM 357 OE2 GLU X 25 50.546 -4.033 -6.279 1.00 0.00 O ATOM 0 H GLU X 25 44.834 -2.845 -5.907 1.00 0.00 H new ATOM 0 HA GLU X 25 46.349 -2.779 -8.405 1.00 0.00 H new ATOM 0 HB2 GLU X 25 47.302 -2.813 -6.007 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.824 -4.498 -5.958 1.00 0.00 H new ATOM 0 HG2 GLU X 25 48.205 -4.828 -8.086 1.00 0.00 H new ATOM 0 HG3 GLU X 25 48.824 -3.208 -7.837 1.00 0.00 H new ATOM 364 N GLY X 26 44.275 -4.591 -8.870 1.00 0.00 N ATOM 365 CA GLY X 26 43.671 -5.773 -9.461 1.00 0.00 C ATOM 366 C GLY X 26 42.157 -5.702 -9.553 1.00 0.00 C ATOM 367 O GLY X 26 41.531 -6.578 -10.151 1.00 0.00 O ATOM 0 H GLY X 26 43.772 -3.719 -9.037 1.00 0.00 H new ATOM 0 HA2 GLY X 26 44.081 -5.919 -10.460 1.00 0.00 H new ATOM 0 HA3 GLY X 26 43.950 -6.646 -8.872 1.00 0.00 H new ATOM 371 N GLY X 27 41.557 -4.683 -8.950 1.00 0.00 N ATOM 372 CA GLY X 27 40.110 -4.556 -8.977 1.00 0.00 C ATOM 373 C GLY X 27 39.477 -5.017 -7.685 1.00 0.00 C ATOM 374 O GLY X 27 38.282 -5.309 -7.634 1.00 0.00 O ATOM 0 H GLY X 27 42.044 -3.943 -8.444 1.00 0.00 H new ATOM 0 HA2 GLY X 27 39.841 -3.516 -9.162 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.710 -5.141 -9.805 1.00 0.00 H new ATOM 378 N TRP X 28 40.301 -5.146 -6.656 1.00 0.00 N ATOM 379 CA TRP X 28 39.853 -5.653 -5.369 1.00 0.00 C ATOM 380 C TRP X 28 39.406 -4.539 -4.432 1.00 0.00 C ATOM 381 O TRP X 28 39.049 -4.816 -3.297 1.00 0.00 O ATOM 382 CB TRP X 28 40.978 -6.445 -4.694 1.00 0.00 C ATOM 383 CG TRP X 28 42.271 -5.688 -4.629 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.360 -5.861 -5.432 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.598 -4.614 -3.738 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.342 -4.971 -5.080 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.896 -4.195 -4.052 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.919 -3.968 -2.703 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.525 -3.164 -3.375 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.543 -2.941 -2.032 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.834 -2.546 -2.371 1.00 0.00 C ATOM 0 H TRP X 28 41.291 -4.904 -6.689 1.00 0.00 H new ATOM 0 HA TRP X 28 38.996 -6.298 -5.564 1.00 0.00 H new ATOM 0 HB2 TRP X 28 40.670 -6.714 -3.684 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.136 -7.376 -5.238 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.437 -6.589 -6.226 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.261 -4.901 -5.518 1.00 0.00 H new ATOM 0 HE3 TRP X 28 40.918 -4.270 -2.433 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.528 -2.858 -3.632 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 42.024 -2.435 -1.232 1.00 0.00 H new ATOM 0 HH2 TRP X 28 44.299 -1.735 -1.830 1.00 0.00 H new ATOM 402 N LEU X 29 39.569 -3.283 -4.835 1.00 0.00 N ATOM 403 CA LEU X 29 39.318 -2.163 -3.920 1.00 0.00 C ATOM 404 C LEU X 29 37.894 -2.203 -3.360 1.00 0.00 C ATOM 405 O LEU X 29 37.667 -1.891 -2.191 1.00 0.00 O ATOM 406 CB LEU X 29 39.617 -0.822 -4.609 1.00 0.00 C ATOM 407 CG LEU X 29 39.113 0.430 -3.887 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.817 0.601 -2.551 1.00 0.00 C ATOM 409 CD2 LEU X 29 39.315 1.660 -4.757 1.00 0.00 C ATOM 0 H LEU X 29 39.868 -3.012 -5.772 1.00 0.00 H new ATOM 0 HA LEU X 29 39.996 -2.263 -3.073 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.696 -0.734 -4.736 1.00 0.00 H new ATOM 0 HB3 LEU X 29 39.179 -0.843 -5.607 1.00 0.00 H new ATOM 0 HG LEU X 29 38.046 0.310 -3.697 1.00 0.00 H new ATOM 0 HD11 LEU X 29 39.444 1.497 -2.055 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.623 -0.269 -1.923 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.890 0.698 -2.715 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.952 2.542 -4.230 1.00 0.00 H new ATOM 0 HD22 LEU X 29 40.376 1.780 -4.977 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.762 1.541 -5.689 1.00 0.00 H new ATOM 421 N THR X 30 36.949 -2.661 -4.162 1.00 0.00 N ATOM 422 CA THR X 30 35.579 -2.808 -3.694 1.00 0.00 C ATOM 423 C THR X 30 35.347 -4.192 -3.077 1.00 0.00 C ATOM 424 O THR X 30 34.298 -4.447 -2.494 1.00 0.00 O ATOM 425 CB THR X 30 34.605 -2.571 -4.848 1.00 0.00 C ATOM 426 OG1 THR X 30 34.766 -3.558 -5.849 1.00 0.00 O ATOM 427 CG2 THR X 30 34.780 -1.222 -5.508 1.00 0.00 C ATOM 0 H THR X 30 37.101 -2.936 -5.132 1.00 0.00 H new ATOM 0 HA THR X 30 35.403 -2.063 -2.918 1.00 0.00 H new ATOM 0 HB THR X 30 33.611 -2.616 -4.402 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.133 -3.391 -6.578 1.00 0.00 H new ATOM 0 HG21 THR X 30 34.059 -1.117 -6.319 1.00 0.00 H new ATOM 0 HG22 THR X 30 34.617 -0.434 -4.773 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.790 -1.141 -5.909 1.00 0.00 H new ATOM 435 N ARG X 31 36.313 -5.095 -3.252 1.00 0.00 N ATOM 436 CA ARG X 31 36.191 -6.470 -2.758 1.00 0.00 C ATOM 437 C ARG X 31 36.844 -6.625 -1.382 1.00 0.00 C ATOM 438 O ARG X 31 36.235 -7.148 -0.444 1.00 0.00 O ATOM 439 CB ARG X 31 36.859 -7.448 -3.732 1.00 0.00 C ATOM 440 CG ARG X 31 36.715 -7.079 -5.206 1.00 0.00 C ATOM 441 CD ARG X 31 35.263 -7.030 -5.652 1.00 0.00 C ATOM 442 NE ARG X 31 34.537 -8.255 -5.315 1.00 0.00 N ATOM 443 CZ ARG X 31 34.707 -9.424 -5.932 1.00 0.00 C ATOM 444 NH1 ARG X 31 35.502 -9.519 -6.991 1.00 0.00 N ATOM 445 NH2 ARG X 31 34.063 -10.495 -5.498 1.00 0.00 N ATOM 0 H ARG X 31 37.191 -4.900 -3.733 1.00 0.00 H new ATOM 0 HA ARG X 31 35.127 -6.694 -2.675 1.00 0.00 H new ATOM 0 HB2 ARG X 31 37.920 -7.513 -3.490 1.00 0.00 H new ATOM 0 HB3 ARG X 31 36.435 -8.440 -3.577 1.00 0.00 H new ATOM 0 HG2 ARG X 31 37.179 -6.109 -5.382 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.255 -7.805 -5.814 1.00 0.00 H new ATOM 0 HD2 ARG X 31 34.770 -6.178 -5.184 1.00 0.00 H new ATOM 0 HD3 ARG X 31 35.221 -6.870 -6.729 1.00 0.00 H new ATOM 0 HE ARG X 31 33.855 -8.211 -4.557 1.00 0.00 H new ATOM 0 HH11 ARG X 31 35.989 -8.693 -7.339 1.00 0.00 H new ATOM 0 HH12 ARG X 31 35.626 -10.418 -7.457 1.00 0.00 H new ATOM 0 HH21 ARG X 31 33.439 -10.424 -4.694 1.00 0.00 H new ATOM 0 HH22 ARG X 31 34.190 -11.392 -5.967 1.00 0.00 H new ATOM 459 N LEU X 32 38.105 -6.208 -1.303 1.00 0.00 N ATOM 460 CA LEU X 32 38.920 -6.313 -0.094 1.00 0.00 C ATOM 461 C LEU X 32 38.219 -5.651 1.086 1.00 0.00 C ATOM 462 O LEU X 32 37.848 -6.317 2.052 1.00 0.00 O ATOM 463 CB LEU X 32 40.284 -5.647 -0.370 1.00 0.00 C ATOM 464 CG LEU X 32 41.414 -5.876 0.651 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.211 -5.049 1.908 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.536 -7.347 1.001 1.00 0.00 C ATOM 0 H LEU X 32 38.597 -5.781 -2.088 1.00 0.00 H new ATOM 0 HA LEU X 32 39.069 -7.361 0.165 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.635 -5.993 -1.342 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.121 -4.573 -0.454 1.00 0.00 H new ATOM 0 HG LEU X 32 42.343 -5.550 0.184 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.028 -5.238 2.604 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.193 -3.991 1.648 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.266 -5.324 2.376 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.341 -7.484 1.724 1.00 0.00 H new ATOM 0 HD22 LEU X 32 40.598 -7.698 1.432 1.00 0.00 H new ATOM 0 HD23 LEU X 32 41.757 -7.918 0.099 1.00 0.00 H new ATOM 478 N LEU X 33 38.088 -4.330 1.008 1.00 0.00 N ATOM 479 CA LEU X 33 37.493 -3.536 2.078 1.00 0.00 C ATOM 480 C LEU X 33 36.102 -4.042 2.443 1.00 0.00 C ATOM 481 O LEU X 33 35.809 -4.262 3.609 1.00 0.00 O ATOM 482 CB LEU X 33 37.412 -2.058 1.667 1.00 0.00 C ATOM 483 CG LEU X 33 38.751 -1.314 1.559 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.573 -1.805 0.380 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.510 0.177 1.433 1.00 0.00 C ATOM 0 H LEU X 33 38.391 -3.781 0.203 1.00 0.00 H new ATOM 0 HA LEU X 33 38.134 -3.635 2.954 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.906 -1.997 0.703 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.786 -1.535 2.389 1.00 0.00 H new ATOM 0 HG LEU X 33 39.316 -1.517 2.469 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.513 -1.255 0.337 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.780 -2.868 0.499 1.00 0.00 H new ATOM 0 HD13 LEU X 33 39.016 -1.645 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.466 0.695 1.357 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.918 0.376 0.540 1.00 0.00 H new ATOM 0 HD23 LEU X 33 37.973 0.534 2.311 1.00 0.00 H new ATOM 497 N GLN X 34 35.250 -4.174 1.436 1.00 0.00 N ATOM 498 CA GLN X 34 33.860 -4.601 1.611 1.00 0.00 C ATOM 499 C GLN X 34 33.711 -5.744 2.613 1.00 0.00 C ATOM 500 O GLN X 34 32.978 -5.629 3.594 1.00 0.00 O ATOM 501 CB GLN X 34 33.323 -5.038 0.259 1.00 0.00 C ATOM 502 CG GLN X 34 31.824 -5.328 0.217 1.00 0.00 C ATOM 503 CD GLN X 34 30.954 -4.087 0.085 1.00 0.00 C ATOM 504 OE1 GLN X 34 31.570 -2.919 -0.022 1.00 0.00 O flip ATOM 505 NE2 GLN X 34 29.727 -4.182 0.073 1.00 0.00 N flip ATOM 0 H GLN X 34 35.501 -3.987 0.465 1.00 0.00 H new ATOM 0 HA GLN X 34 33.296 -3.758 2.011 1.00 0.00 H new ATOM 0 HB2 GLN X 34 33.547 -4.261 -0.471 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.859 -5.934 -0.055 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.617 -5.994 -0.621 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.542 -5.861 1.125 1.00 0.00 H new ATOM 0 HE21 GLN X 34 29.286 -5.098 0.158 1.00 0.00 H new ATOM 0 HE22 GLN X 34 29.152 -3.345 -0.022 1.00 0.00 H new ATOM 514 N THR X 35 34.358 -6.865 2.319 1.00 0.00 N ATOM 515 CA THR X 35 34.248 -8.059 3.146 1.00 0.00 C ATOM 516 C THR X 35 34.874 -7.838 4.525 1.00 0.00 C ATOM 517 O THR X 35 34.471 -8.456 5.512 1.00 0.00 O ATOM 518 CB THR X 35 34.935 -9.230 2.436 1.00 0.00 C ATOM 519 OG1 THR X 35 34.664 -9.191 1.043 1.00 0.00 O ATOM 520 CG2 THR X 35 34.499 -10.589 2.942 1.00 0.00 C ATOM 0 H THR X 35 34.968 -6.972 1.509 1.00 0.00 H new ATOM 0 HA THR X 35 33.192 -8.285 3.293 1.00 0.00 H new ATOM 0 HB THR X 35 35.998 -9.109 2.646 1.00 0.00 H new ATOM 0 HG1 THR X 35 35.320 -8.615 0.598 1.00 0.00 H new ATOM 0 HG21 THR X 35 35.027 -11.368 2.393 1.00 0.00 H new ATOM 0 HG22 THR X 35 34.730 -10.673 4.004 1.00 0.00 H new ATOM 0 HG23 THR X 35 33.425 -10.705 2.794 1.00 0.00 H new ATOM 528 N LYS X 36 35.900 -7.002 4.570 1.00 0.00 N ATOM 529 CA LYS X 36 36.646 -6.750 5.796 1.00 0.00 C ATOM 530 C LYS X 36 36.160 -5.492 6.512 1.00 0.00 C ATOM 531 O LYS X 36 36.966 -4.730 7.044 1.00 0.00 O ATOM 532 CB LYS X 36 38.131 -6.654 5.471 1.00 0.00 C ATOM 533 CG LYS X 36 38.693 -7.951 4.906 1.00 0.00 C ATOM 534 CD LYS X 36 40.047 -7.747 4.245 1.00 0.00 C ATOM 535 CE LYS X 36 41.078 -7.209 5.219 1.00 0.00 C ATOM 536 NZ LYS X 36 41.222 -8.071 6.422 1.00 0.00 N ATOM 0 H LYS X 36 36.239 -6.480 3.762 1.00 0.00 H new ATOM 0 HA LYS X 36 36.477 -7.582 6.479 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.290 -5.850 4.752 1.00 0.00 H new ATOM 0 HB3 LYS X 36 38.680 -6.388 6.374 1.00 0.00 H new ATOM 0 HG2 LYS X 36 38.788 -8.684 5.707 1.00 0.00 H new ATOM 0 HG3 LYS X 36 37.993 -8.363 4.179 1.00 0.00 H new ATOM 0 HD2 LYS X 36 40.396 -8.694 3.833 1.00 0.00 H new ATOM 0 HD3 LYS X 36 39.942 -7.055 3.409 1.00 0.00 H new ATOM 0 HE2 LYS X 36 42.042 -7.127 4.716 1.00 0.00 H new ATOM 0 HE3 LYS X 36 40.793 -6.203 5.528 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 42.058 -7.773 6.965 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 40.373 -7.982 7.016 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 41.336 -9.062 6.127 1.00 0.00 H new ATOM 550 N ASN X 37 34.833 -5.295 6.509 1.00 0.00 N ATOM 551 CA ASN X 37 34.162 -4.142 7.148 1.00 0.00 C ATOM 552 C ASN X 37 34.837 -2.808 6.836 1.00 0.00 C ATOM 553 O ASN X 37 34.887 -1.913 7.687 1.00 0.00 O ATOM 554 CB ASN X 37 34.007 -4.319 8.672 1.00 0.00 C ATOM 555 CG ASN X 37 35.305 -4.626 9.397 1.00 0.00 C ATOM 556 OD1 ASN X 37 35.606 -5.783 9.687 1.00 0.00 O ATOM 557 ND2 ASN X 37 36.092 -3.597 9.678 1.00 0.00 N ATOM 0 H ASN X 37 34.183 -5.938 6.058 1.00 0.00 H new ATOM 0 HA ASN X 37 33.166 -4.116 6.707 1.00 0.00 H new ATOM 0 HB2 ASN X 37 33.576 -3.409 9.090 1.00 0.00 H new ATOM 0 HB3 ASN X 37 33.298 -5.124 8.863 1.00 0.00 H new ATOM 0 HD21 ASN X 37 36.983 -3.750 10.151 1.00 0.00 H new ATOM 0 HD22 ASN X 37 35.807 -2.652 9.421 1.00 0.00 H new ATOM 564 N TYR X 38 35.267 -2.664 5.586 1.00 0.00 N ATOM 565 CA TYR X 38 35.854 -1.428 5.075 1.00 0.00 C ATOM 566 C TYR X 38 37.100 -1.039 5.850 1.00 0.00 C ATOM 567 O TYR X 38 37.085 -0.088 6.637 1.00 0.00 O ATOM 568 CB TYR X 38 34.833 -0.290 5.116 1.00 0.00 C ATOM 569 CG TYR X 38 33.553 -0.618 4.393 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.553 -0.907 3.038 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.343 -0.654 5.069 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.385 -1.224 2.378 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.172 -0.969 4.415 1.00 0.00 C ATOM 574 CZ TYR X 38 31.196 -1.254 3.070 1.00 0.00 C ATOM 575 OH TYR X 38 30.029 -1.570 2.415 1.00 0.00 O ATOM 0 H TYR X 38 35.218 -3.409 4.892 1.00 0.00 H new ATOM 0 HA TYR X 38 36.144 -1.608 4.040 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.605 -0.051 6.155 1.00 0.00 H new ATOM 0 HB3 TYR X 38 35.275 0.603 4.673 1.00 0.00 H new ATOM 0 HD1 TYR X 38 34.483 -0.884 2.490 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.318 -0.431 6.126 1.00 0.00 H new ATOM 0 HE1 TYR X 38 32.403 -1.448 1.322 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.238 -0.992 4.957 1.00 0.00 H new ATOM 0 HH TYR X 38 30.239 -1.923 1.525 1.00 0.00 H new ATOM 585 N ASP X 39 38.188 -1.755 5.612 1.00 0.00 N ATOM 586 CA ASP X 39 39.441 -1.433 6.294 1.00 0.00 C ATOM 587 C ASP X 39 40.502 -0.902 5.340 1.00 0.00 C ATOM 588 O ASP X 39 40.730 -1.443 4.260 1.00 0.00 O ATOM 589 CB ASP X 39 39.990 -2.624 7.096 1.00 0.00 C ATOM 590 CG ASP X 39 40.348 -3.836 6.261 1.00 0.00 C ATOM 591 OD1 ASP X 39 39.908 -3.934 5.101 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.057 -4.712 6.793 1.00 0.00 O ATOM 0 H ASP X 39 38.235 -2.545 4.969 1.00 0.00 H new ATOM 0 HA ASP X 39 39.198 -0.637 6.998 1.00 0.00 H new ATOM 0 HB2 ASP X 39 40.877 -2.300 7.641 1.00 0.00 H new ATOM 0 HB3 ASP X 39 39.248 -2.917 7.839 1.00 0.00 H new ATOM 597 N ILE X 40 41.217 0.117 5.803 1.00 0.00 N ATOM 598 CA ILE X 40 42.337 0.672 5.065 1.00 0.00 C ATOM 599 C ILE X 40 43.621 -0.034 5.458 1.00 0.00 C ATOM 600 O ILE X 40 44.662 0.145 4.825 1.00 0.00 O ATOM 601 CB ILE X 40 42.511 2.191 5.304 1.00 0.00 C ATOM 602 CG1 ILE X 40 42.207 2.573 6.763 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.635 2.982 4.351 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.750 2.917 7.023 1.00 0.00 C ATOM 0 H ILE X 40 41.035 0.577 6.695 1.00 0.00 H new ATOM 0 HA ILE X 40 42.122 0.518 4.007 1.00 0.00 H new ATOM 0 HB ILE X 40 43.554 2.440 5.109 1.00 0.00 H new ATOM 0 HG12 ILE X 40 42.495 1.746 7.412 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.826 3.426 7.041 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.770 4.048 4.533 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.915 2.751 3.323 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.590 2.716 4.511 1.00 0.00 H new ATOM 0 HD11 ILE X 40 40.619 3.175 8.074 1.00 0.00 H new ATOM 0 HD12 ILE X 40 40.460 3.765 6.402 1.00 0.00 H new ATOM 0 HD13 ILE X 40 40.124 2.058 6.779 1.00 0.00 H new ATOM 616 N GLY X 41 43.549 -0.786 6.549 1.00 0.00 N ATOM 617 CA GLY X 41 44.717 -1.456 7.070 1.00 0.00 C ATOM 618 C GLY X 41 45.295 -2.445 6.097 1.00 0.00 C ATOM 619 O GLY X 41 46.482 -2.405 5.777 1.00 0.00 O ATOM 0 H GLY X 41 42.694 -0.942 7.083 1.00 0.00 H new ATOM 0 HA2 GLY X 41 45.475 -0.714 7.323 1.00 0.00 H new ATOM 0 HA3 GLY X 41 44.455 -1.971 7.994 1.00 0.00 H new ATOM 623 N ALA X 42 44.436 -3.303 5.594 1.00 0.00 N ATOM 624 CA ALA X 42 44.836 -4.293 4.609 1.00 0.00 C ATOM 625 C ALA X 42 44.719 -3.741 3.199 1.00 0.00 C ATOM 626 O ALA X 42 45.286 -4.298 2.259 1.00 0.00 O ATOM 627 CB ALA X 42 44.007 -5.558 4.753 1.00 0.00 C ATOM 0 H ALA X 42 43.449 -3.338 5.850 1.00 0.00 H new ATOM 0 HA ALA X 42 45.882 -4.540 4.790 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.322 -6.287 4.006 1.00 0.00 H new ATOM 0 HB2 ALA X 42 44.150 -5.975 5.750 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.953 -5.321 4.606 1.00 0.00 H new ATOM 633 N ALA X 43 43.975 -2.649 3.057 1.00 0.00 N ATOM 634 CA ALA X 43 43.777 -2.020 1.754 1.00 0.00 C ATOM 635 C ALA X 43 45.071 -1.410 1.229 1.00 0.00 C ATOM 636 O ALA X 43 45.421 -1.579 0.062 1.00 0.00 O ATOM 637 CB ALA X 43 42.700 -0.952 1.836 1.00 0.00 C ATOM 0 H ALA X 43 43.499 -2.180 3.828 1.00 0.00 H new ATOM 0 HA ALA X 43 43.459 -2.797 1.059 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.566 -0.494 0.856 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.762 -1.405 2.156 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.998 -0.189 2.555 1.00 0.00 H new ATOM 643 N LEU X 44 45.773 -0.683 2.091 1.00 0.00 N ATOM 644 CA LEU X 44 47.022 -0.033 1.699 1.00 0.00 C ATOM 645 C LEU X 44 48.127 -1.064 1.521 1.00 0.00 C ATOM 646 O LEU X 44 49.070 -0.858 0.753 1.00 0.00 O ATOM 647 CB LEU X 44 47.446 0.999 2.741 1.00 0.00 C ATOM 648 CG LEU X 44 46.409 2.074 3.061 1.00 0.00 C ATOM 649 CD1 LEU X 44 47.022 3.135 3.952 1.00 0.00 C ATOM 650 CD2 LEU X 44 45.867 2.699 1.787 1.00 0.00 C ATOM 0 H LEU X 44 45.502 -0.528 3.062 1.00 0.00 H new ATOM 0 HA LEU X 44 46.852 0.475 0.750 1.00 0.00 H new ATOM 0 HB2 LEU X 44 47.698 0.476 3.663 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.356 1.488 2.393 1.00 0.00 H new ATOM 0 HG LEU X 44 45.577 1.607 3.588 1.00 0.00 H new ATOM 0 HD11 LEU X 44 46.276 3.898 4.175 1.00 0.00 H new ATOM 0 HD12 LEU X 44 47.363 2.678 4.881 1.00 0.00 H new ATOM 0 HD13 LEU X 44 47.869 3.594 3.442 1.00 0.00 H new ATOM 0 HD21 LEU X 44 45.130 3.461 2.041 1.00 0.00 H new ATOM 0 HD22 LEU X 44 46.685 3.156 1.229 1.00 0.00 H new ATOM 0 HD23 LEU X 44 45.396 1.929 1.176 1.00 0.00 H new ATOM 662 N ASP X 45 47.980 -2.185 2.212 1.00 0.00 N ATOM 663 CA ASP X 45 48.932 -3.283 2.128 1.00 0.00 C ATOM 664 C ASP X 45 48.998 -3.834 0.704 1.00 0.00 C ATOM 665 O ASP X 45 50.035 -4.333 0.266 1.00 0.00 O ATOM 666 CB ASP X 45 48.522 -4.388 3.117 1.00 0.00 C ATOM 667 CG ASP X 45 49.492 -5.550 3.170 1.00 0.00 C ATOM 668 OD1 ASP X 45 49.567 -6.320 2.194 1.00 0.00 O ATOM 669 OD2 ASP X 45 50.174 -5.702 4.198 1.00 0.00 O ATOM 0 H ASP X 45 47.199 -2.359 2.845 1.00 0.00 H new ATOM 0 HA ASP X 45 49.924 -2.916 2.390 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.432 -3.956 4.114 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.536 -4.762 2.842 1.00 0.00 H new ATOM 674 N THR X 46 47.854 -3.869 0.041 1.00 0.00 N ATOM 675 CA THR X 46 47.752 -4.516 -1.255 1.00 0.00 C ATOM 676 C THR X 46 47.890 -3.565 -2.448 1.00 0.00 C ATOM 677 O THR X 46 47.846 -4.027 -3.585 1.00 0.00 O ATOM 678 CB THR X 46 46.434 -5.281 -1.344 1.00 0.00 C ATOM 679 OG1 THR X 46 45.369 -4.498 -0.841 1.00 0.00 O ATOM 680 CG2 THR X 46 46.442 -6.583 -0.578 1.00 0.00 C ATOM 0 H THR X 46 46.984 -3.457 0.379 1.00 0.00 H new ATOM 0 HA THR X 46 48.600 -5.198 -1.322 1.00 0.00 H new ATOM 0 HB THR X 46 46.301 -5.503 -2.403 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.789 -4.221 -1.581 1.00 0.00 H new ATOM 0 HG21 THR X 46 45.475 -7.074 -0.685 1.00 0.00 H new ATOM 0 HG22 THR X 46 47.224 -7.232 -0.972 1.00 0.00 H new ATOM 0 HG23 THR X 46 46.633 -6.384 0.476 1.00 0.00 H new ATOM 688 N ILE X 47 48.012 -2.250 -2.240 1.00 0.00 N ATOM 689 CA ILE X 47 48.096 -1.364 -3.407 1.00 0.00 C ATOM 690 C ILE X 47 49.522 -0.951 -3.725 1.00 0.00 C ATOM 691 O ILE X 47 49.841 -0.697 -4.888 1.00 0.00 O ATOM 692 CB ILE X 47 47.223 -0.084 -3.282 1.00 0.00 C ATOM 693 CG1 ILE X 47 47.142 0.424 -1.838 1.00 0.00 C ATOM 694 CG2 ILE X 47 45.833 -0.315 -3.845 1.00 0.00 C ATOM 695 CD1 ILE X 47 48.353 1.219 -1.396 1.00 0.00 C ATOM 0 H ILE X 47 48.053 -1.794 -1.329 1.00 0.00 H new ATOM 0 HA ILE X 47 47.703 -1.968 -4.225 1.00 0.00 H new ATOM 0 HB ILE X 47 47.713 0.691 -3.872 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.253 1.046 -1.732 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.016 -0.428 -1.170 1.00 0.00 H new ATOM 0 HG21 ILE X 47 45.244 0.596 -3.745 1.00 0.00 H new ATOM 0 HG22 ILE X 47 45.907 -0.585 -4.898 1.00 0.00 H new ATOM 0 HG23 ILE X 47 45.348 -1.123 -3.297 1.00 0.00 H new ATOM 0 HD11 ILE X 47 48.219 1.543 -0.364 1.00 0.00 H new ATOM 0 HD12 ILE X 47 49.244 0.595 -1.468 1.00 0.00 H new ATOM 0 HD13 ILE X 47 48.469 2.092 -2.038 1.00 0.00 H new ATOM 707 N GLN X 48 50.382 -0.922 -2.714 1.00 0.00 N ATOM 708 CA GLN X 48 51.788 -0.567 -2.903 1.00 0.00 C ATOM 709 C GLN X 48 52.637 -1.098 -1.760 1.00 0.00 C ATOM 710 O GLN X 48 53.624 -1.798 -1.982 1.00 0.00 O ATOM 711 CB GLN X 48 51.983 0.959 -3.002 1.00 0.00 C ATOM 712 CG GLN X 48 51.548 1.574 -4.326 1.00 0.00 C ATOM 713 CD GLN X 48 50.301 2.426 -4.194 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.246 2.046 -4.905 1.00 0.00 O flip ATOM 715 NE2 GLN X 48 50.288 3.414 -3.464 1.00 0.00 N flip ATOM 0 H GLN X 48 50.131 -1.141 -1.750 1.00 0.00 H new ATOM 0 HA GLN X 48 52.105 -1.023 -3.841 1.00 0.00 H new ATOM 0 HB2 GLN X 48 51.425 1.435 -2.196 1.00 0.00 H new ATOM 0 HB3 GLN X 48 53.036 1.188 -2.840 1.00 0.00 H new ATOM 0 HG2 GLN X 48 52.360 2.184 -4.722 1.00 0.00 H new ATOM 0 HG3 GLN X 48 51.365 0.779 -5.049 1.00 0.00 H new ATOM 0 HE21 GLN X 48 51.122 3.669 -2.936 1.00 0.00 H new ATOM 0 HE22 GLN X 48 49.443 3.980 -3.386 1.00 0.00 H new ATOM 724 N TYR X 49 52.306 -0.687 -0.544 1.00 0.00 N ATOM 725 CA TYR X 49 53.105 -1.046 0.616 1.00 0.00 C ATOM 726 C TYR X 49 52.436 -2.112 1.467 1.00 0.00 C ATOM 727 O TYR X 49 51.485 -1.838 2.193 1.00 0.00 O ATOM 728 CB TYR X 49 53.442 0.185 1.469 1.00 0.00 C ATOM 729 CG TYR X 49 52.335 1.200 1.660 1.00 0.00 C ATOM 730 CD1 TYR X 49 51.924 2.019 0.615 1.00 0.00 C ATOM 731 CD2 TYR X 49 51.731 1.369 2.898 1.00 0.00 C ATOM 732 CE1 TYR X 49 50.947 2.973 0.797 1.00 0.00 C ATOM 733 CE2 TYR X 49 50.746 2.316 3.086 1.00 0.00 C ATOM 734 CZ TYR X 49 50.361 3.117 2.033 1.00 0.00 C ATOM 735 OH TYR X 49 49.394 4.072 2.218 1.00 0.00 O ATOM 0 H TYR X 49 51.493 -0.107 -0.337 1.00 0.00 H new ATOM 0 HA TYR X 49 54.035 -1.465 0.232 1.00 0.00 H new ATOM 0 HB2 TYR X 49 53.762 -0.159 2.452 1.00 0.00 H new ATOM 0 HB3 TYR X 49 54.294 0.691 1.015 1.00 0.00 H new ATOM 0 HD1 TYR X 49 52.379 1.905 -0.358 1.00 0.00 H new ATOM 0 HD2 TYR X 49 52.037 0.749 3.728 1.00 0.00 H new ATOM 0 HE1 TYR X 49 50.643 3.604 -0.025 1.00 0.00 H new ATOM 0 HE2 TYR X 49 50.279 2.429 4.053 1.00 0.00 H new ATOM 0 HH TYR X 49 49.325 4.628 1.414 1.00 0.00 H new