USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 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 Single : X 13 SER OG : rot -149:sc= 0.693 USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 16 GLN :FLIP amide:sc= -1.86 F(o=-6.9!,f=-1.9) USER MOD Single : X 17 MET CE :methyl -154:sc= -4.67! (180deg=-6.85!) USER MOD Single : X 19 SER OG : rot 180:sc= 0 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 1:sc= 1.01 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 34 GLN :FLIP amide:sc= -0.688 F(o=-3.9!,f=-0.69) USER MOD Single : X 35 THR OG1 : rot -78:sc= 0.826 USER MOD Single : X 36 LYS NZ :NH3+ 167:sc= -0.0674 (180deg=-0.382) USER MOD Single : X 37 ASN : amide:sc= -0.622 K(o=-0.62,f=-1.3) USER MOD Single : X 38 TYR OH : rot 180:sc= 0 USER MOD Single : X 46 THR OG1 : rot 124:sc= 1.67 USER MOD Single : X 48 GLN : amide:sc= -1.39! C(o=-1.4!,f=-5.1!) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.135 5.704 -1.712 1.00 0.00 N ATOM 65 CA ALA X 6 30.187 7.008 -1.065 1.00 0.00 C ATOM 66 C ALA X 6 29.314 6.955 0.168 1.00 0.00 C ATOM 67 O ALA X 6 28.417 7.778 0.367 1.00 0.00 O ATOM 68 CB ALA X 6 29.716 8.109 -2.008 1.00 0.00 C ATOM 0 HA ALA X 6 31.216 7.240 -0.789 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.766 9.071 -1.498 1.00 0.00 H new ATOM 0 HB2 ALA X 6 30.357 8.132 -2.889 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.688 7.912 -2.312 1.00 0.00 H new ATOM 74 N ASP X 7 29.565 5.936 0.962 1.00 0.00 N ATOM 75 CA ASP X 7 28.806 5.674 2.163 1.00 0.00 C ATOM 76 C ASP X 7 29.694 6.001 3.339 1.00 0.00 C ATOM 77 O ASP X 7 30.897 5.926 3.196 1.00 0.00 O ATOM 78 CB ASP X 7 28.380 4.193 2.157 1.00 0.00 C ATOM 79 CG ASP X 7 27.610 3.764 3.381 1.00 0.00 C ATOM 80 OD1 ASP X 7 28.242 3.506 4.423 1.00 0.00 O ATOM 81 OD2 ASP X 7 26.369 3.678 3.297 1.00 0.00 O ATOM 0 H ASP X 7 30.309 5.260 0.789 1.00 0.00 H new ATOM 0 HA ASP X 7 27.903 6.281 2.224 1.00 0.00 H new ATOM 0 HB2 ASP X 7 27.769 4.006 1.274 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.271 3.571 2.066 1.00 0.00 H new ATOM 86 N PRO X 8 29.143 6.428 4.483 1.00 0.00 N ATOM 87 CA PRO X 8 29.940 6.818 5.658 1.00 0.00 C ATOM 88 C PRO X 8 31.110 5.858 5.945 1.00 0.00 C ATOM 89 O PRO X 8 32.169 6.276 6.414 1.00 0.00 O ATOM 90 CB PRO X 8 28.912 6.768 6.784 1.00 0.00 C ATOM 91 CG PRO X 8 27.614 7.119 6.131 1.00 0.00 C ATOM 92 CD PRO X 8 27.700 6.628 4.705 1.00 0.00 C ATOM 0 HA PRO X 8 30.420 7.788 5.525 1.00 0.00 H new ATOM 0 HB2 PRO X 8 28.871 5.778 7.239 1.00 0.00 H new ATOM 0 HB3 PRO X 8 29.159 7.473 7.577 1.00 0.00 H new ATOM 0 HG2 PRO X 8 26.779 6.650 6.652 1.00 0.00 H new ATOM 0 HG3 PRO X 8 27.444 8.195 6.160 1.00 0.00 H new ATOM 0 HD2 PRO X 8 27.143 5.701 4.568 1.00 0.00 H new ATOM 0 HD3 PRO X 8 27.286 7.355 4.007 1.00 0.00 H new ATOM 100 N ARG X 9 30.912 4.581 5.626 1.00 0.00 N ATOM 101 CA ARG X 9 31.936 3.552 5.812 1.00 0.00 C ATOM 102 C ARG X 9 33.012 3.586 4.712 1.00 0.00 C ATOM 103 O ARG X 9 34.162 3.215 4.945 1.00 0.00 O ATOM 104 CB ARG X 9 31.252 2.186 5.842 1.00 0.00 C ATOM 105 CG ARG X 9 30.333 2.014 7.047 1.00 0.00 C ATOM 106 CD ARG X 9 29.346 0.865 6.874 1.00 0.00 C ATOM 107 NE ARG X 9 29.993 -0.445 6.777 1.00 0.00 N ATOM 108 CZ ARG X 9 29.316 -1.589 6.679 1.00 0.00 C ATOM 109 NH1 ARG X 9 27.988 -1.566 6.642 1.00 0.00 N ATOM 110 NH2 ARG X 9 29.965 -2.744 6.613 1.00 0.00 N ATOM 0 H ARG X 9 30.039 4.229 5.232 1.00 0.00 H new ATOM 0 HA ARG X 9 32.449 3.745 6.754 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.674 2.054 4.928 1.00 0.00 H new ATOM 0 HB3 ARG X 9 32.011 1.404 5.855 1.00 0.00 H new ATOM 0 HG2 ARG X 9 30.937 1.838 7.937 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.782 2.939 7.214 1.00 0.00 H new ATOM 0 HD2 ARG X 9 28.654 0.859 7.716 1.00 0.00 H new ATOM 0 HD3 ARG X 9 28.753 1.037 5.976 1.00 0.00 H new ATOM 0 HE ARG X 9 31.012 -0.484 6.785 1.00 0.00 H new ATOM 0 HH11 ARG X 9 27.492 -0.676 6.689 1.00 0.00 H new ATOM 0 HH12 ARG X 9 27.465 -2.438 6.567 1.00 0.00 H new ATOM 0 HH21 ARG X 9 30.985 -2.758 6.637 1.00 0.00 H new ATOM 0 HH22 ARG X 9 29.444 -3.618 6.538 1.00 0.00 H new ATOM 124 N LEU X 10 32.646 4.079 3.532 1.00 0.00 N ATOM 125 CA LEU X 10 33.578 4.213 2.423 1.00 0.00 C ATOM 126 C LEU X 10 34.119 5.629 2.342 1.00 0.00 C ATOM 127 O LEU X 10 35.239 5.836 1.902 1.00 0.00 O ATOM 128 CB LEU X 10 32.908 3.830 1.105 1.00 0.00 C ATOM 129 CG LEU X 10 32.706 2.328 0.902 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.926 2.060 -0.371 1.00 0.00 C ATOM 131 CD2 LEU X 10 34.047 1.617 0.851 1.00 0.00 C ATOM 0 H LEU X 10 31.699 4.395 3.321 1.00 0.00 H new ATOM 0 HA LEU X 10 34.411 3.533 2.601 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.938 4.324 1.050 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.509 4.216 0.282 1.00 0.00 H new ATOM 0 HG LEU X 10 32.134 1.943 1.746 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.793 0.985 -0.497 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.950 2.541 -0.308 1.00 0.00 H new ATOM 0 HD13 LEU X 10 32.474 2.460 -1.224 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.887 0.549 0.706 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.637 2.011 0.023 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.581 1.780 1.787 1.00 0.00 H new ATOM 143 N ILE X 11 33.390 6.582 2.910 1.00 0.00 N ATOM 144 CA ILE X 11 33.896 7.943 3.042 1.00 0.00 C ATOM 145 C ILE X 11 35.069 7.934 4.017 1.00 0.00 C ATOM 146 O ILE X 11 35.921 8.823 4.012 1.00 0.00 O ATOM 147 CB ILE X 11 32.796 8.920 3.536 1.00 0.00 C ATOM 148 CG1 ILE X 11 31.589 8.888 2.595 1.00 0.00 C ATOM 149 CG2 ILE X 11 33.331 10.342 3.636 1.00 0.00 C ATOM 150 CD1 ILE X 11 31.900 9.373 1.198 1.00 0.00 C ATOM 0 H ILE X 11 32.452 6.439 3.285 1.00 0.00 H new ATOM 0 HA ILE X 11 34.220 8.293 2.062 1.00 0.00 H new ATOM 0 HB ILE X 11 32.485 8.595 4.529 1.00 0.00 H new ATOM 0 HG12 ILE X 11 31.208 7.868 2.540 1.00 0.00 H new ATOM 0 HG13 ILE X 11 30.794 9.503 3.016 1.00 0.00 H new ATOM 0 HG21 ILE X 11 32.539 11.005 3.984 1.00 0.00 H new ATOM 0 HG22 ILE X 11 34.163 10.369 4.340 1.00 0.00 H new ATOM 0 HG23 ILE X 11 33.675 10.671 2.655 1.00 0.00 H new ATOM 0 HD11 ILE X 11 30.999 9.323 0.586 1.00 0.00 H new ATOM 0 HD12 ILE X 11 32.253 10.404 1.241 1.00 0.00 H new ATOM 0 HD13 ILE X 11 32.673 8.743 0.758 1.00 0.00 H new ATOM 162 N GLU X 12 35.187 6.824 4.729 1.00 0.00 N ATOM 163 CA GLU X 12 36.349 6.589 5.572 1.00 0.00 C ATOM 164 C GLU X 12 37.419 5.788 4.825 1.00 0.00 C ATOM 165 O GLU X 12 38.575 6.205 4.754 1.00 0.00 O ATOM 166 CB GLU X 12 35.955 5.853 6.860 1.00 0.00 C ATOM 167 CG GLU X 12 37.140 5.569 7.770 1.00 0.00 C ATOM 168 CD GLU X 12 36.755 4.856 9.042 1.00 0.00 C ATOM 169 OE1 GLU X 12 36.175 3.758 8.960 1.00 0.00 O ATOM 170 OE2 GLU X 12 37.043 5.392 10.128 1.00 0.00 O ATOM 0 H GLU X 12 34.495 6.074 4.740 1.00 0.00 H new ATOM 0 HA GLU X 12 36.762 7.563 5.836 1.00 0.00 H new ATOM 0 HB2 GLU X 12 35.222 6.450 7.403 1.00 0.00 H new ATOM 0 HB3 GLU X 12 35.470 4.912 6.600 1.00 0.00 H new ATOM 0 HG2 GLU X 12 37.869 4.965 7.229 1.00 0.00 H new ATOM 0 HG3 GLU X 12 37.630 6.510 8.022 1.00 0.00 H new ATOM 177 N SER X 13 37.085 4.553 4.470 1.00 0.00 N ATOM 178 CA SER X 13 38.086 3.612 3.978 1.00 0.00 C ATOM 179 C SER X 13 38.331 3.706 2.470 1.00 0.00 C ATOM 180 O SER X 13 39.415 3.374 2.003 1.00 0.00 O ATOM 181 CB SER X 13 37.674 2.187 4.345 1.00 0.00 C ATOM 182 OG SER X 13 37.385 2.086 5.729 1.00 0.00 O ATOM 0 H SER X 13 36.136 4.181 4.513 1.00 0.00 H new ATOM 0 HA SER X 13 39.026 3.879 4.460 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.799 1.896 3.764 1.00 0.00 H new ATOM 0 HB3 SER X 13 38.474 1.494 4.085 1.00 0.00 H new ATOM 0 HG SER X 13 37.603 1.184 6.044 1.00 0.00 H new ATOM 188 N LEU X 14 37.354 4.171 1.705 1.00 0.00 N ATOM 189 CA LEU X 14 37.529 4.301 0.269 1.00 0.00 C ATOM 190 C LEU X 14 38.000 5.698 -0.049 1.00 0.00 C ATOM 191 O LEU X 14 38.900 5.895 -0.861 1.00 0.00 O ATOM 192 CB LEU X 14 36.223 4.001 -0.472 1.00 0.00 C ATOM 193 CG LEU X 14 36.299 4.103 -1.998 1.00 0.00 C ATOM 194 CD1 LEU X 14 37.306 3.110 -2.556 1.00 0.00 C ATOM 195 CD2 LEU X 14 34.929 3.872 -2.616 1.00 0.00 C ATOM 0 H LEU X 14 36.440 4.462 2.052 1.00 0.00 H new ATOM 0 HA LEU X 14 38.275 3.578 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.897 2.995 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.456 4.689 -0.116 1.00 0.00 H new ATOM 0 HG LEU X 14 36.632 5.109 -2.255 1.00 0.00 H new ATOM 0 HD11 LEU X 14 37.343 3.200 -3.642 1.00 0.00 H new ATOM 0 HD12 LEU X 14 38.292 3.319 -2.141 1.00 0.00 H new ATOM 0 HD13 LEU X 14 37.006 2.097 -2.286 1.00 0.00 H new ATOM 0 HD21 LEU X 14 35.002 3.948 -3.701 1.00 0.00 H new ATOM 0 HD22 LEU X 14 34.570 2.879 -2.345 1.00 0.00 H new ATOM 0 HD23 LEU X 14 34.231 4.623 -2.246 1.00 0.00 H new ATOM 207 N SER X 15 37.370 6.666 0.598 1.00 0.00 N ATOM 208 CA SER X 15 37.706 8.058 0.385 1.00 0.00 C ATOM 209 C SER X 15 39.145 8.351 0.814 1.00 0.00 C ATOM 210 O SER X 15 39.807 9.206 0.227 1.00 0.00 O ATOM 211 CB SER X 15 36.722 8.967 1.119 1.00 0.00 C ATOM 212 OG SER X 15 37.025 10.336 0.914 1.00 0.00 O ATOM 0 H SER X 15 36.623 6.509 1.275 1.00 0.00 H new ATOM 0 HA SER X 15 37.630 8.264 -0.683 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.709 8.762 0.773 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.746 8.744 2.186 1.00 0.00 H new ATOM 0 HG SER X 15 36.376 10.890 1.396 1.00 0.00 H new ATOM 218 N GLN X 16 39.658 7.560 1.763 1.00 0.00 N ATOM 219 CA GLN X 16 41.057 7.661 2.171 1.00 0.00 C ATOM 220 C GLN X 16 41.956 7.462 0.958 1.00 0.00 C ATOM 221 O GLN X 16 42.885 8.232 0.719 1.00 0.00 O ATOM 222 CB GLN X 16 41.383 6.608 3.250 1.00 0.00 C ATOM 223 CG GLN X 16 42.758 6.772 3.902 1.00 0.00 C ATOM 224 CD GLN X 16 43.898 6.107 3.138 1.00 0.00 C ATOM 225 OE1 GLN X 16 43.566 5.255 2.179 1.00 0.00 O flip ATOM 226 NE2 GLN X 16 45.070 6.338 3.430 1.00 0.00 N flip ATOM 0 H GLN X 16 39.125 6.846 2.259 1.00 0.00 H new ATOM 0 HA GLN X 16 41.232 8.651 2.593 1.00 0.00 H new ATOM 0 HB2 GLN X 16 40.619 6.653 4.026 1.00 0.00 H new ATOM 0 HB3 GLN X 16 41.323 5.616 2.802 1.00 0.00 H new ATOM 0 HG2 GLN X 16 42.975 7.835 4.002 1.00 0.00 H new ATOM 0 HG3 GLN X 16 42.721 6.358 4.910 1.00 0.00 H new ATOM 0 HE21 GLN X 16 45.289 7.000 4.174 1.00 0.00 H new ATOM 0 HE22 GLN X 16 45.823 5.867 2.928 1.00 0.00 H new ATOM 235 N MET X 17 41.662 6.418 0.198 1.00 0.00 N ATOM 236 CA MET X 17 42.427 6.095 -0.990 1.00 0.00 C ATOM 237 C MET X 17 42.083 7.034 -2.139 1.00 0.00 C ATOM 238 O MET X 17 42.972 7.483 -2.861 1.00 0.00 O ATOM 239 CB MET X 17 42.166 4.645 -1.396 1.00 0.00 C ATOM 240 CG MET X 17 42.779 3.628 -0.445 1.00 0.00 C ATOM 241 SD MET X 17 42.280 1.940 -0.817 1.00 0.00 S ATOM 242 CE MET X 17 40.523 2.055 -0.520 1.00 0.00 C ATOM 0 H MET X 17 40.892 5.777 0.388 1.00 0.00 H new ATOM 0 HA MET X 17 43.485 6.220 -0.761 1.00 0.00 H new ATOM 0 HB2 MET X 17 41.090 4.479 -1.448 1.00 0.00 H new ATOM 0 HB3 MET X 17 42.563 4.479 -2.397 1.00 0.00 H new ATOM 0 HG2 MET X 17 43.866 3.700 -0.494 1.00 0.00 H new ATOM 0 HG3 MET X 17 42.489 3.871 0.577 1.00 0.00 H new ATOM 0 HE1 MET X 17 40.135 1.073 -0.250 1.00 0.00 H new ATOM 0 HE2 MET X 17 40.337 2.755 0.295 1.00 0.00 H new ATOM 0 HE3 MET X 17 40.024 2.407 -1.423 1.00 0.00 H new ATOM 252 N LEU X 18 40.791 7.289 -2.324 1.00 0.00 N ATOM 253 CA LEU X 18 40.312 8.131 -3.421 1.00 0.00 C ATOM 254 C LEU X 18 40.934 9.528 -3.371 1.00 0.00 C ATOM 255 O LEU X 18 41.146 10.159 -4.404 1.00 0.00 O ATOM 256 CB LEU X 18 38.784 8.230 -3.368 1.00 0.00 C ATOM 257 CG LEU X 18 38.127 8.876 -4.590 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.424 8.072 -5.847 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.625 9.005 -4.382 1.00 0.00 C ATOM 0 H LEU X 18 40.051 6.923 -1.725 1.00 0.00 H new ATOM 0 HA LEU X 18 40.615 7.668 -4.360 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.376 7.227 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.504 8.800 -2.482 1.00 0.00 H new ATOM 0 HG LEU X 18 38.545 9.875 -4.716 1.00 0.00 H new ATOM 0 HD11 LEU X 18 37.948 8.548 -6.704 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.501 8.031 -6.007 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.036 7.060 -5.732 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.174 9.466 -5.261 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.193 8.016 -4.229 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.431 9.625 -3.507 1.00 0.00 H new ATOM 271 N SER X 19 41.200 10.018 -2.168 1.00 0.00 N ATOM 272 CA SER X 19 41.766 11.350 -1.997 1.00 0.00 C ATOM 273 C SER X 19 43.296 11.322 -2.045 1.00 0.00 C ATOM 274 O SER X 19 43.929 12.310 -2.419 1.00 0.00 O ATOM 275 CB SER X 19 41.286 11.953 -0.673 1.00 0.00 C ATOM 276 OG SER X 19 41.811 13.258 -0.474 1.00 0.00 O ATOM 0 H SER X 19 41.033 9.514 -1.297 1.00 0.00 H new ATOM 0 HA SER X 19 41.422 11.972 -2.823 1.00 0.00 H new ATOM 0 HB2 SER X 19 40.197 11.993 -0.664 1.00 0.00 H new ATOM 0 HB3 SER X 19 41.588 11.308 0.152 1.00 0.00 H new ATOM 0 HG SER X 19 41.485 13.615 0.378 1.00 0.00 H new ATOM 282 N MET X 20 43.889 10.216 -1.600 1.00 0.00 N ATOM 283 CA MET X 20 45.347 10.110 -1.525 1.00 0.00 C ATOM 284 C MET X 20 45.970 9.775 -2.884 1.00 0.00 C ATOM 285 O MET X 20 47.072 10.231 -3.193 1.00 0.00 O ATOM 286 CB MET X 20 45.748 9.063 -0.485 1.00 0.00 C ATOM 287 CG MET X 20 47.245 8.983 -0.232 1.00 0.00 C ATOM 288 SD MET X 20 47.945 10.545 0.332 1.00 0.00 S ATOM 289 CE MET X 20 49.670 10.094 0.500 1.00 0.00 C ATOM 0 H MET X 20 43.387 9.385 -1.287 1.00 0.00 H new ATOM 0 HA MET X 20 45.731 11.084 -1.222 1.00 0.00 H new ATOM 0 HB2 MET X 20 45.243 9.287 0.454 1.00 0.00 H new ATOM 0 HB3 MET X 20 45.393 8.086 -0.813 1.00 0.00 H new ATOM 0 HG2 MET X 20 47.442 8.212 0.513 1.00 0.00 H new ATOM 0 HG3 MET X 20 47.748 8.675 -1.149 1.00 0.00 H new ATOM 0 HE1 MET X 20 50.240 10.957 0.843 1.00 0.00 H new ATOM 0 HE2 MET X 20 49.766 9.285 1.224 1.00 0.00 H new ATOM 0 HE3 MET X 20 50.056 9.765 -0.465 1.00 0.00 H new ATOM 299 N GLY X 21 45.253 9.030 -3.716 1.00 0.00 N ATOM 300 CA GLY X 21 45.760 8.734 -5.048 1.00 0.00 C ATOM 301 C GLY X 21 46.065 7.263 -5.279 1.00 0.00 C ATOM 302 O GLY X 21 46.764 6.919 -6.232 1.00 0.00 O ATOM 0 H GLY X 21 44.341 8.629 -3.499 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.028 9.063 -5.786 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.667 9.314 -5.218 1.00 0.00 H new ATOM 306 N PHE X 22 45.411 6.392 -4.525 1.00 0.00 N ATOM 307 CA PHE X 22 45.479 4.961 -4.786 1.00 0.00 C ATOM 308 C PHE X 22 44.104 4.355 -4.615 1.00 0.00 C ATOM 309 O PHE X 22 43.194 5.035 -4.154 1.00 0.00 O ATOM 310 CB PHE X 22 46.536 4.244 -3.926 1.00 0.00 C ATOM 311 CG PHE X 22 46.604 4.615 -2.463 1.00 0.00 C ATOM 312 CD1 PHE X 22 45.612 5.354 -1.839 1.00 0.00 C ATOM 313 CD2 PHE X 22 47.685 4.194 -1.709 1.00 0.00 C ATOM 314 CE1 PHE X 22 45.704 5.666 -0.497 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.779 4.502 -0.370 1.00 0.00 C ATOM 316 CZ PHE X 22 46.789 5.241 0.238 1.00 0.00 C ATOM 0 H PHE X 22 44.828 6.650 -3.729 1.00 0.00 H new ATOM 0 HA PHE X 22 45.805 4.820 -5.816 1.00 0.00 H new ATOM 0 HB2 PHE X 22 46.356 3.171 -3.994 1.00 0.00 H new ATOM 0 HB3 PHE X 22 47.515 4.432 -4.368 1.00 0.00 H new ATOM 0 HD1 PHE X 22 44.758 5.690 -2.408 1.00 0.00 H new ATOM 0 HD2 PHE X 22 48.467 3.615 -2.178 1.00 0.00 H new ATOM 0 HE1 PHE X 22 44.924 6.244 -0.023 1.00 0.00 H new ATOM 0 HE2 PHE X 22 48.629 4.164 0.203 1.00 0.00 H new ATOM 0 HZ PHE X 22 46.863 5.487 1.287 1.00 0.00 H new ATOM 326 N SER X 23 43.911 3.125 -5.059 1.00 0.00 N ATOM 327 CA SER X 23 42.585 2.535 -5.008 1.00 0.00 C ATOM 328 C SER X 23 42.637 1.023 -5.054 1.00 0.00 C ATOM 329 O SER X 23 42.670 0.353 -4.026 1.00 0.00 O ATOM 330 CB SER X 23 41.723 3.033 -6.171 1.00 0.00 C ATOM 331 OG SER X 23 41.332 4.385 -5.991 1.00 0.00 O ATOM 0 H SER X 23 44.638 2.526 -5.451 1.00 0.00 H new ATOM 0 HA SER X 23 42.143 2.842 -4.060 1.00 0.00 H new ATOM 0 HB2 SER X 23 42.278 2.936 -7.104 1.00 0.00 H new ATOM 0 HB3 SER X 23 40.836 2.406 -6.261 1.00 0.00 H new ATOM 0 HG SER X 23 41.718 4.729 -5.159 1.00 0.00 H new ATOM 337 N ASP X 24 42.562 0.504 -6.264 1.00 0.00 N ATOM 338 CA ASP X 24 42.516 -0.927 -6.488 1.00 0.00 C ATOM 339 C ASP X 24 43.706 -1.368 -7.317 1.00 0.00 C ATOM 340 O ASP X 24 43.886 -0.906 -8.448 1.00 0.00 O ATOM 341 CB ASP X 24 41.221 -1.297 -7.213 1.00 0.00 C ATOM 342 CG ASP X 24 40.972 -2.788 -7.263 1.00 0.00 C ATOM 343 OD1 ASP X 24 41.828 -3.559 -6.789 1.00 0.00 O ATOM 344 OD2 ASP X 24 39.910 -3.189 -7.775 1.00 0.00 O ATOM 0 H ASP X 24 42.531 1.061 -7.118 1.00 0.00 H new ATOM 0 HA ASP X 24 42.549 -1.433 -5.523 1.00 0.00 H new ATOM 0 HB2 ASP X 24 40.382 -0.811 -6.715 1.00 0.00 H new ATOM 0 HB3 ASP X 24 41.257 -0.907 -8.230 1.00 0.00 H new ATOM 349 N GLU X 25 44.481 -2.296 -6.777 1.00 0.00 N ATOM 350 CA GLU X 25 45.618 -2.855 -7.501 1.00 0.00 C ATOM 351 C GLU X 25 45.144 -3.551 -8.771 1.00 0.00 C ATOM 352 O GLU X 25 45.816 -3.505 -9.802 1.00 0.00 O ATOM 353 CB GLU X 25 46.396 -3.839 -6.625 1.00 0.00 C ATOM 354 CG GLU X 25 47.739 -4.251 -7.198 1.00 0.00 C ATOM 355 CD GLU X 25 48.338 -5.424 -6.460 1.00 0.00 C ATOM 356 OE1 GLU X 25 47.619 -6.050 -5.652 1.00 0.00 O ATOM 357 OE2 GLU X 25 49.521 -5.734 -6.699 1.00 0.00 O ATOM 0 H GLU X 25 44.346 -2.679 -5.841 1.00 0.00 H new ATOM 0 HA GLU X 25 46.284 -2.035 -7.770 1.00 0.00 H new ATOM 0 HB2 GLU X 25 46.554 -3.390 -5.645 1.00 0.00 H new ATOM 0 HB3 GLU X 25 45.789 -4.731 -6.473 1.00 0.00 H new ATOM 0 HG2 GLU X 25 47.620 -4.509 -8.250 1.00 0.00 H new ATOM 0 HG3 GLU X 25 48.426 -3.406 -7.153 1.00 0.00 H new ATOM 364 N GLY X 26 43.924 -4.072 -8.735 1.00 0.00 N ATOM 365 CA GLY X 26 43.343 -4.615 -9.945 1.00 0.00 C ATOM 366 C GLY X 26 42.261 -5.662 -9.733 1.00 0.00 C ATOM 367 O GLY X 26 42.133 -6.566 -10.556 1.00 0.00 O ATOM 0 H GLY X 26 43.336 -4.128 -7.904 1.00 0.00 H new ATOM 0 HA2 GLY X 26 42.923 -3.794 -10.527 1.00 0.00 H new ATOM 0 HA3 GLY X 26 44.139 -5.056 -10.545 1.00 0.00 H new ATOM 371 N GLY X 27 41.380 -5.472 -8.752 1.00 0.00 N ATOM 372 CA GLY X 27 40.226 -6.352 -8.655 1.00 0.00 C ATOM 373 C GLY X 27 39.764 -6.638 -7.240 1.00 0.00 C ATOM 374 O GLY X 27 38.703 -7.229 -7.050 1.00 0.00 O ATOM 0 H GLY X 27 41.440 -4.744 -8.040 1.00 0.00 H new ATOM 0 HA2 GLY X 27 39.400 -5.907 -9.209 1.00 0.00 H new ATOM 0 HA3 GLY X 27 40.465 -7.297 -9.143 1.00 0.00 H new ATOM 378 N TRP X 28 40.588 -6.336 -6.248 1.00 0.00 N ATOM 379 CA TRP X 28 40.259 -6.706 -4.873 1.00 0.00 C ATOM 380 C TRP X 28 39.601 -5.576 -4.093 1.00 0.00 C ATOM 381 O TRP X 28 39.195 -5.791 -2.965 1.00 0.00 O ATOM 382 CB TRP X 28 41.505 -7.171 -4.112 1.00 0.00 C ATOM 383 CG TRP X 28 42.620 -6.175 -4.149 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.703 -6.196 -4.969 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.740 -4.982 -3.358 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.494 -5.106 -4.723 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.921 -4.345 -3.749 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.963 -4.393 -2.358 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.345 -3.153 -3.183 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.382 -3.207 -1.795 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.564 -2.596 -2.209 1.00 0.00 C ATOM 0 H TRP X 28 41.475 -5.845 -6.361 1.00 0.00 H new ATOM 0 HA TRP X 28 39.543 -7.524 -4.953 1.00 0.00 H new ATOM 0 HB2 TRP X 28 41.237 -7.369 -3.074 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.853 -8.113 -4.537 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.909 -6.959 -5.705 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.374 -4.897 -5.195 1.00 0.00 H new ATOM 0 HE3 TRP X 28 41.046 -4.861 -2.030 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.262 -2.680 -3.501 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.786 -2.745 -1.022 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.868 -1.666 -1.752 1.00 0.00 H new ATOM 402 N LEU X 29 39.666 -4.348 -4.592 1.00 0.00 N ATOM 403 CA LEU X 29 39.241 -3.192 -3.790 1.00 0.00 C ATOM 404 C LEU X 29 37.809 -3.342 -3.262 1.00 0.00 C ATOM 405 O LEU X 29 37.509 -2.937 -2.136 1.00 0.00 O ATOM 406 CB LEU X 29 39.395 -1.896 -4.586 1.00 0.00 C ATOM 407 CG LEU X 29 38.793 -0.649 -3.942 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.578 -0.267 -2.698 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.768 0.503 -4.933 1.00 0.00 C ATOM 0 H LEU X 29 40.001 -4.122 -5.529 1.00 0.00 H new ATOM 0 HA LEU X 29 39.896 -3.148 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.457 -1.719 -4.755 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.936 -2.035 -5.565 1.00 0.00 H new ATOM 0 HG LEU X 29 37.767 -0.870 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU X 29 39.138 0.623 -2.249 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.546 -1.088 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.614 -0.062 -2.970 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.336 1.383 -4.457 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.785 0.727 -5.256 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.166 0.226 -5.798 1.00 0.00 H new ATOM 421 N THR X 30 36.940 -3.966 -4.041 1.00 0.00 N ATOM 422 CA THR X 30 35.571 -4.199 -3.603 1.00 0.00 C ATOM 423 C THR X 30 35.463 -5.484 -2.777 1.00 0.00 C ATOM 424 O THR X 30 34.452 -5.728 -2.128 1.00 0.00 O ATOM 425 CB THR X 30 34.645 -4.278 -4.815 1.00 0.00 C ATOM 426 OG1 THR X 30 35.013 -5.357 -5.653 1.00 0.00 O ATOM 427 CG2 THR X 30 34.657 -3.022 -5.657 1.00 0.00 C ATOM 0 H THR X 30 37.155 -4.319 -4.974 1.00 0.00 H new ATOM 0 HA THR X 30 35.270 -3.365 -2.969 1.00 0.00 H new ATOM 0 HB THR X 30 33.643 -4.415 -4.408 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.408 -5.394 -6.423 1.00 0.00 H new ATOM 0 HG21 THR X 30 33.979 -3.144 -6.501 1.00 0.00 H new ATOM 0 HG22 THR X 30 34.335 -2.175 -5.051 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.667 -2.841 -6.026 1.00 0.00 H new ATOM 435 N ARG X 31 36.480 -6.333 -2.867 1.00 0.00 N ATOM 436 CA ARG X 31 36.467 -7.631 -2.194 1.00 0.00 C ATOM 437 C ARG X 31 37.177 -7.560 -0.840 1.00 0.00 C ATOM 438 O ARG X 31 36.629 -7.971 0.187 1.00 0.00 O ATOM 439 CB ARG X 31 37.139 -8.681 -3.085 1.00 0.00 C ATOM 440 CG ARG X 31 36.840 -8.500 -4.570 1.00 0.00 C ATOM 441 CD ARG X 31 37.261 -9.706 -5.400 1.00 0.00 C ATOM 442 NE ARG X 31 38.709 -9.919 -5.398 1.00 0.00 N ATOM 443 CZ ARG X 31 39.350 -10.720 -4.547 1.00 0.00 C ATOM 444 NH1 ARG X 31 38.673 -11.425 -3.655 1.00 0.00 N ATOM 445 NH2 ARG X 31 40.667 -10.834 -4.612 1.00 0.00 N ATOM 0 H ARG X 31 37.329 -6.147 -3.401 1.00 0.00 H new ATOM 0 HA ARG X 31 35.430 -7.914 -2.015 1.00 0.00 H new ATOM 0 HB2 ARG X 31 38.217 -8.639 -2.932 1.00 0.00 H new ATOM 0 HB3 ARG X 31 36.811 -9.673 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG X 31 35.772 -8.325 -4.704 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.356 -7.613 -4.936 1.00 0.00 H new ATOM 0 HD2 ARG X 31 36.767 -10.597 -5.014 1.00 0.00 H new ATOM 0 HD3 ARG X 31 36.920 -9.572 -6.426 1.00 0.00 H new ATOM 0 HE ARG X 31 39.264 -9.422 -6.094 1.00 0.00 H new ATOM 0 HH11 ARG X 31 37.656 -11.357 -3.616 1.00 0.00 H new ATOM 0 HH12 ARG X 31 39.168 -12.037 -3.006 1.00 0.00 H new ATOM 0 HH21 ARG X 31 41.190 -10.309 -5.313 1.00 0.00 H new ATOM 0 HH22 ARG X 31 41.159 -11.447 -3.961 1.00 0.00 H new ATOM 459 N LEU X 32 38.405 -7.052 -0.869 1.00 0.00 N ATOM 460 CA LEU X 32 39.251 -6.917 0.313 1.00 0.00 C ATOM 461 C LEU X 32 38.518 -6.188 1.438 1.00 0.00 C ATOM 462 O LEU X 32 38.233 -6.772 2.480 1.00 0.00 O ATOM 463 CB LEU X 32 40.524 -6.151 -0.088 1.00 0.00 C ATOM 464 CG LEU X 32 41.730 -6.217 0.861 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.496 -5.411 2.126 1.00 0.00 C ATOM 466 CD2 LEU X 32 42.068 -7.656 1.202 1.00 0.00 C ATOM 0 H LEU X 32 38.847 -6.718 -1.725 1.00 0.00 H new ATOM 0 HA LEU X 32 39.511 -7.907 0.688 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.844 -6.521 -1.062 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.257 -5.102 -0.217 1.00 0.00 H new ATOM 0 HG LEU X 32 42.578 -5.773 0.340 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.372 -5.483 2.771 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.323 -4.367 1.865 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.625 -5.803 2.651 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.925 -7.679 1.875 1.00 0.00 H new ATOM 0 HD22 LEU X 32 41.213 -8.125 1.688 1.00 0.00 H new ATOM 0 HD23 LEU X 32 42.310 -8.199 0.288 1.00 0.00 H new ATOM 478 N LEU X 33 38.296 -4.891 1.249 1.00 0.00 N ATOM 479 CA LEU X 33 37.694 -4.053 2.284 1.00 0.00 C ATOM 480 C LEU X 33 36.322 -4.562 2.703 1.00 0.00 C ATOM 481 O LEU X 33 35.987 -4.546 3.880 1.00 0.00 O ATOM 482 CB LEU X 33 37.567 -2.601 1.809 1.00 0.00 C ATOM 483 CG LEU X 33 38.880 -1.819 1.683 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.668 -2.251 0.457 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.599 -0.328 1.629 1.00 0.00 C ATOM 0 H LEU X 33 38.524 -4.395 0.387 1.00 0.00 H new ATOM 0 HA LEU X 33 38.359 -4.099 3.147 1.00 0.00 H new ATOM 0 HB2 LEU X 33 37.071 -2.599 0.838 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.915 -2.069 2.501 1.00 0.00 H new ATOM 0 HG LEU X 33 39.485 -2.037 2.563 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.593 -1.677 0.398 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.904 -3.313 0.532 1.00 0.00 H new ATOM 0 HD13 LEU X 33 39.073 -2.074 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.539 0.216 1.540 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.969 -0.108 0.768 1.00 0.00 H new ATOM 0 HD23 LEU X 33 38.087 -0.021 2.541 1.00 0.00 H new ATOM 497 N GLN X 34 35.498 -4.906 1.725 1.00 0.00 N ATOM 498 CA GLN X 34 34.109 -5.293 1.980 1.00 0.00 C ATOM 499 C GLN X 34 33.994 -6.409 3.021 1.00 0.00 C ATOM 500 O GLN X 34 33.055 -6.423 3.815 1.00 0.00 O ATOM 501 CB GLN X 34 33.463 -5.746 0.678 1.00 0.00 C ATOM 502 CG GLN X 34 32.125 -5.090 0.368 1.00 0.00 C ATOM 503 CD GLN X 34 32.251 -3.672 -0.167 1.00 0.00 C ATOM 504 OE1 GLN X 34 33.404 -3.049 0.037 1.00 0.00 O flip ATOM 505 NE2 GLN X 34 31.305 -3.129 -0.730 1.00 0.00 N flip ATOM 0 H GLN X 34 35.764 -4.927 0.741 1.00 0.00 H new ATOM 0 HA GLN X 34 33.594 -4.419 2.380 1.00 0.00 H new ATOM 0 HB2 GLN X 34 34.151 -5.542 -0.143 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.322 -6.826 0.715 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.592 -5.699 -0.362 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.519 -5.075 1.274 1.00 0.00 H new ATOM 0 HE21 GLN X 34 30.433 -3.640 -0.869 1.00 0.00 H new ATOM 0 HE22 GLN X 34 31.391 -2.167 -1.058 1.00 0.00 H new ATOM 514 N THR X 35 34.907 -7.371 2.974 1.00 0.00 N ATOM 515 CA THR X 35 34.854 -8.514 3.878 1.00 0.00 C ATOM 516 C THR X 35 35.714 -8.297 5.125 1.00 0.00 C ATOM 517 O THR X 35 35.740 -9.135 6.028 1.00 0.00 O ATOM 518 CB THR X 35 35.287 -9.784 3.141 1.00 0.00 C ATOM 519 OG1 THR X 35 36.557 -9.616 2.527 1.00 0.00 O ATOM 520 CG2 THR X 35 34.309 -10.208 2.064 1.00 0.00 C ATOM 0 H THR X 35 35.691 -7.383 2.322 1.00 0.00 H new ATOM 0 HA THR X 35 33.823 -8.626 4.213 1.00 0.00 H new ATOM 0 HB THR X 35 35.327 -10.558 3.907 1.00 0.00 H new ATOM 0 HG1 THR X 35 36.454 -9.107 1.696 1.00 0.00 H new ATOM 0 HG21 THR X 35 34.672 -11.114 1.579 1.00 0.00 H new ATOM 0 HG22 THR X 35 33.335 -10.403 2.513 1.00 0.00 H new ATOM 0 HG23 THR X 35 34.215 -9.413 1.324 1.00 0.00 H new ATOM 528 N LYS X 36 36.400 -7.163 5.182 1.00 0.00 N ATOM 529 CA LYS X 36 37.237 -6.831 6.330 1.00 0.00 C ATOM 530 C LYS X 36 36.744 -5.562 7.013 1.00 0.00 C ATOM 531 O LYS X 36 37.554 -4.717 7.407 1.00 0.00 O ATOM 532 CB LYS X 36 38.693 -6.649 5.901 1.00 0.00 C ATOM 533 CG LYS X 36 39.281 -7.863 5.201 1.00 0.00 C ATOM 534 CD LYS X 36 40.770 -7.703 4.944 1.00 0.00 C ATOM 535 CE LYS X 36 41.552 -7.579 6.242 1.00 0.00 C ATOM 536 NZ LYS X 36 41.251 -8.690 7.184 1.00 0.00 N ATOM 0 H LYS X 36 36.394 -6.456 4.447 1.00 0.00 H new ATOM 0 HA LYS X 36 37.174 -7.658 7.037 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.761 -5.789 5.235 1.00 0.00 H new ATOM 0 HB3 LYS X 36 39.296 -6.421 6.780 1.00 0.00 H new ATOM 0 HG2 LYS X 36 39.111 -8.751 5.810 1.00 0.00 H new ATOM 0 HG3 LYS X 36 38.764 -8.022 4.255 1.00 0.00 H new ATOM 0 HD2 LYS X 36 41.136 -8.560 4.378 1.00 0.00 H new ATOM 0 HD3 LYS X 36 40.941 -6.819 4.330 1.00 0.00 H new ATOM 0 HE2 LYS X 36 42.620 -7.570 6.022 1.00 0.00 H new ATOM 0 HE3 LYS X 36 41.316 -6.627 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 41.953 -8.695 7.951 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 40.301 -8.557 7.585 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 41.288 -9.596 6.675 1.00 0.00 H new ATOM 550 N ASN X 37 35.412 -5.409 7.078 1.00 0.00 N ATOM 551 CA ASN X 37 34.750 -4.208 7.626 1.00 0.00 C ATOM 552 C ASN X 37 35.445 -2.920 7.182 1.00 0.00 C ATOM 553 O ASN X 37 35.661 -2.004 7.980 1.00 0.00 O ATOM 554 CB ASN X 37 34.605 -4.259 9.164 1.00 0.00 C ATOM 555 CG ASN X 37 35.909 -4.476 9.912 1.00 0.00 C ATOM 556 OD1 ASN X 37 36.441 -5.586 9.949 1.00 0.00 O ATOM 557 ND2 ASN X 37 36.433 -3.417 10.511 1.00 0.00 N ATOM 0 H ASN X 37 34.757 -6.119 6.750 1.00 0.00 H new ATOM 0 HA ASN X 37 33.742 -4.203 7.210 1.00 0.00 H new ATOM 0 HB2 ASN X 37 34.156 -3.326 9.505 1.00 0.00 H new ATOM 0 HB3 ASN X 37 33.913 -5.060 9.425 1.00 0.00 H new ATOM 0 HD21 ASN X 37 37.309 -3.504 11.027 1.00 0.00 H new ATOM 0 HD22 ASN X 37 35.961 -2.515 10.456 1.00 0.00 H new ATOM 564 N TYR X 38 35.762 -2.871 5.886 1.00 0.00 N ATOM 565 CA TYR X 38 36.410 -1.726 5.250 1.00 0.00 C ATOM 566 C TYR X 38 37.763 -1.435 5.879 1.00 0.00 C ATOM 567 O TYR X 38 37.908 -0.533 6.707 1.00 0.00 O ATOM 568 CB TYR X 38 35.495 -0.505 5.284 1.00 0.00 C ATOM 569 CG TYR X 38 34.222 -0.720 4.502 1.00 0.00 C ATOM 570 CD1 TYR X 38 34.260 -0.993 3.143 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.986 -0.673 5.120 1.00 0.00 C ATOM 572 CE1 TYR X 38 33.101 -1.210 2.427 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.823 -0.886 4.408 1.00 0.00 C ATOM 574 CZ TYR X 38 31.886 -1.153 3.064 1.00 0.00 C ATOM 575 OH TYR X 38 30.730 -1.371 2.355 1.00 0.00 O ATOM 0 H TYR X 38 35.572 -3.638 5.241 1.00 0.00 H new ATOM 0 HA TYR X 38 36.593 -1.975 4.205 1.00 0.00 H new ATOM 0 HB2 TYR X 38 35.247 -0.268 6.319 1.00 0.00 H new ATOM 0 HB3 TYR X 38 36.027 0.356 4.879 1.00 0.00 H new ATOM 0 HD1 TYR X 38 35.213 -1.036 2.637 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.930 -0.466 6.178 1.00 0.00 H new ATOM 0 HE1 TYR X 38 33.149 -1.424 1.369 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.866 -0.843 4.907 1.00 0.00 H new ATOM 0 HH TYR X 38 29.959 -1.295 2.955 1.00 0.00 H new ATOM 585 N ASP X 39 38.745 -2.241 5.494 1.00 0.00 N ATOM 586 CA ASP X 39 40.094 -2.134 6.033 1.00 0.00 C ATOM 587 C ASP X 39 40.987 -1.340 5.093 1.00 0.00 C ATOM 588 O ASP X 39 41.275 -1.793 3.986 1.00 0.00 O ATOM 589 CB ASP X 39 40.684 -3.534 6.221 1.00 0.00 C ATOM 590 CG ASP X 39 41.652 -3.616 7.375 1.00 0.00 C ATOM 591 OD1 ASP X 39 42.588 -2.802 7.428 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.479 -4.503 8.229 1.00 0.00 O ATOM 0 H ASP X 39 38.629 -2.983 4.803 1.00 0.00 H new ATOM 0 HA ASP X 39 40.042 -1.618 6.992 1.00 0.00 H new ATOM 0 HB2 ASP X 39 39.874 -4.245 6.383 1.00 0.00 H new ATOM 0 HB3 ASP X 39 41.193 -3.834 5.305 1.00 0.00 H new ATOM 597 N ILE X 40 41.547 -0.242 5.586 1.00 0.00 N ATOM 598 CA ILE X 40 42.548 0.497 4.838 1.00 0.00 C ATOM 599 C ILE X 40 43.929 -0.032 5.171 1.00 0.00 C ATOM 600 O ILE X 40 44.879 0.168 4.423 1.00 0.00 O ATOM 601 CB ILE X 40 42.513 2.021 5.109 1.00 0.00 C ATOM 602 CG1 ILE X 40 42.262 2.334 6.596 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.466 2.686 4.233 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.798 2.472 6.964 1.00 0.00 C ATOM 0 H ILE X 40 41.323 0.153 6.499 1.00 0.00 H new ATOM 0 HA ILE X 40 42.317 0.351 3.783 1.00 0.00 H new ATOM 0 HB ILE X 40 43.493 2.426 4.857 1.00 0.00 H new ATOM 0 HG12 ILE X 40 42.704 1.543 7.202 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.778 3.259 6.853 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.451 3.757 4.433 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.708 2.516 3.184 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.486 2.263 4.452 1.00 0.00 H new ATOM 0 HD11 ILE X 40 40.709 2.692 8.028 1.00 0.00 H new ATOM 0 HD12 ILE X 40 40.353 3.283 6.387 1.00 0.00 H new ATOM 0 HD13 ILE X 40 40.278 1.540 6.742 1.00 0.00 H new ATOM 616 N GLY X 41 44.029 -0.710 6.302 1.00 0.00 N ATOM 617 CA GLY X 41 45.297 -1.254 6.719 1.00 0.00 C ATOM 618 C GLY X 41 45.807 -2.308 5.769 1.00 0.00 C ATOM 619 O GLY X 41 46.963 -2.278 5.351 1.00 0.00 O ATOM 0 H GLY X 41 43.252 -0.892 6.938 1.00 0.00 H new ATOM 0 HA2 GLY X 41 46.029 -0.449 6.792 1.00 0.00 H new ATOM 0 HA3 GLY X 41 45.195 -1.684 7.715 1.00 0.00 H new ATOM 623 N ALA X 42 44.923 -3.211 5.397 1.00 0.00 N ATOM 624 CA ALA X 42 45.259 -4.266 4.451 1.00 0.00 C ATOM 625 C ALA X 42 45.128 -3.775 3.018 1.00 0.00 C ATOM 626 O ALA X 42 45.742 -4.326 2.113 1.00 0.00 O ATOM 627 CB ALA X 42 44.385 -5.492 4.676 1.00 0.00 C ATOM 0 H ALA X 42 43.961 -3.239 5.735 1.00 0.00 H new ATOM 0 HA ALA X 42 46.298 -4.548 4.620 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.654 -6.267 3.958 1.00 0.00 H new ATOM 0 HB2 ALA X 42 44.537 -5.866 5.688 1.00 0.00 H new ATOM 0 HB3 ALA X 42 43.338 -5.222 4.543 1.00 0.00 H new ATOM 633 N ALA X 43 44.343 -2.726 2.828 1.00 0.00 N ATOM 634 CA ALA X 43 44.153 -2.147 1.502 1.00 0.00 C ATOM 635 C ALA X 43 45.427 -1.474 1.015 1.00 0.00 C ATOM 636 O ALA X 43 45.849 -1.672 -0.119 1.00 0.00 O ATOM 637 CB ALA X 43 43.008 -1.147 1.509 1.00 0.00 C ATOM 0 H ALA X 43 43.827 -2.257 3.572 1.00 0.00 H new ATOM 0 HA ALA X 43 43.905 -2.959 0.818 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.885 -0.728 0.510 1.00 0.00 H new ATOM 0 HB2 ALA X 43 42.088 -1.649 1.808 1.00 0.00 H new ATOM 0 HB3 ALA X 43 43.229 -0.345 2.214 1.00 0.00 H new ATOM 643 N LEU X 44 46.032 -0.667 1.877 1.00 0.00 N ATOM 644 CA LEU X 44 47.255 0.047 1.525 1.00 0.00 C ATOM 645 C LEU X 44 48.419 -0.921 1.336 1.00 0.00 C ATOM 646 O LEU X 44 49.322 -0.664 0.542 1.00 0.00 O ATOM 647 CB LEU X 44 47.598 1.093 2.592 1.00 0.00 C ATOM 648 CG LEU X 44 46.915 2.459 2.425 1.00 0.00 C ATOM 649 CD1 LEU X 44 45.399 2.328 2.420 1.00 0.00 C ATOM 650 CD2 LEU X 44 47.355 3.407 3.528 1.00 0.00 C ATOM 0 H LEU X 44 45.697 -0.490 2.824 1.00 0.00 H new ATOM 0 HA LEU X 44 47.082 0.560 0.579 1.00 0.00 H new ATOM 0 HB2 LEU X 44 47.331 0.690 3.569 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.677 1.244 2.593 1.00 0.00 H new ATOM 0 HG LEU X 44 47.219 2.866 1.461 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.949 3.314 2.300 1.00 0.00 H new ATOM 0 HD12 LEU X 44 45.092 1.686 1.594 1.00 0.00 H new ATOM 0 HD13 LEU X 44 45.069 1.890 3.362 1.00 0.00 H new ATOM 0 HD21 LEU X 44 46.863 4.371 3.397 1.00 0.00 H new ATOM 0 HD22 LEU X 44 47.082 2.989 4.497 1.00 0.00 H new ATOM 0 HD23 LEU X 44 48.436 3.542 3.482 1.00 0.00 H new ATOM 662 N ASP X 45 48.368 -2.044 2.047 1.00 0.00 N ATOM 663 CA ASP X 45 49.396 -3.081 1.947 1.00 0.00 C ATOM 664 C ASP X 45 49.404 -3.710 0.549 1.00 0.00 C ATOM 665 O ASP X 45 50.411 -4.265 0.102 1.00 0.00 O ATOM 666 CB ASP X 45 49.135 -4.162 3.005 1.00 0.00 C ATOM 667 CG ASP X 45 50.286 -5.131 3.187 1.00 0.00 C ATOM 668 OD1 ASP X 45 51.364 -4.899 2.617 1.00 0.00 O ATOM 669 OD2 ASP X 45 50.112 -6.122 3.918 1.00 0.00 O ATOM 0 H ASP X 45 47.620 -2.262 2.705 1.00 0.00 H new ATOM 0 HA ASP X 45 50.371 -2.625 2.120 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.924 -3.680 3.959 1.00 0.00 H new ATOM 0 HB3 ASP X 45 48.242 -4.721 2.727 1.00 0.00 H new ATOM 674 N THR X 46 48.256 -3.712 -0.102 1.00 0.00 N ATOM 675 CA THR X 46 48.134 -4.377 -1.387 1.00 0.00 C ATOM 676 C THR X 46 48.305 -3.430 -2.584 1.00 0.00 C ATOM 677 O THR X 46 48.703 -3.877 -3.657 1.00 0.00 O ATOM 678 CB THR X 46 46.797 -5.115 -1.462 1.00 0.00 C ATOM 679 OG1 THR X 46 45.756 -4.311 -0.944 1.00 0.00 O ATOM 680 CG2 THR X 46 46.785 -6.418 -0.691 1.00 0.00 C ATOM 0 H THR X 46 47.402 -3.266 0.233 1.00 0.00 H new ATOM 0 HA THR X 46 48.954 -5.092 -1.455 1.00 0.00 H new ATOM 0 HB THR X 46 46.648 -5.333 -2.520 1.00 0.00 H new ATOM 0 HG1 THR X 46 45.055 -4.207 -1.621 1.00 0.00 H new ATOM 0 HG21 THR X 46 45.807 -6.889 -0.787 1.00 0.00 H new ATOM 0 HG22 THR X 46 47.549 -7.084 -1.091 1.00 0.00 H new ATOM 0 HG23 THR X 46 46.991 -6.220 0.361 1.00 0.00 H new ATOM 688 N ILE X 47 47.894 -2.166 -2.471 1.00 0.00 N ATOM 689 CA ILE X 47 47.914 -1.299 -3.655 1.00 0.00 C ATOM 690 C ILE X 47 49.271 -0.665 -3.931 1.00 0.00 C ATOM 691 O ILE X 47 49.568 -0.379 -5.090 1.00 0.00 O ATOM 692 CB ILE X 47 46.882 -0.143 -3.580 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.622 0.277 -2.131 1.00 0.00 C ATOM 694 CG2 ILE X 47 45.586 -0.507 -4.286 1.00 0.00 C ATOM 695 CD1 ILE X 47 45.557 1.341 -1.996 1.00 0.00 C ATOM 0 H ILE X 47 47.556 -1.731 -1.612 1.00 0.00 H new ATOM 0 HA ILE X 47 47.659 -1.984 -4.464 1.00 0.00 H new ATOM 0 HB ILE X 47 47.312 0.712 -4.102 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.325 -0.599 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.551 0.646 -1.695 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.886 0.325 -4.214 1.00 0.00 H new ATOM 0 HG22 ILE X 47 45.791 -0.719 -5.335 1.00 0.00 H new ATOM 0 HG23 ILE X 47 45.151 -1.389 -3.816 1.00 0.00 H new ATOM 0 HD11 ILE X 47 45.424 1.591 -0.943 1.00 0.00 H new ATOM 0 HD12 ILE X 47 45.861 2.232 -2.545 1.00 0.00 H new ATOM 0 HD13 ILE X 47 44.617 0.968 -2.402 1.00 0.00 H new ATOM 707 N GLN X 48 50.081 -0.421 -2.894 1.00 0.00 N ATOM 708 CA GLN X 48 51.387 0.236 -3.084 1.00 0.00 C ATOM 709 C GLN X 48 52.310 0.077 -1.877 1.00 0.00 C ATOM 710 O GLN X 48 53.529 0.002 -2.032 1.00 0.00 O ATOM 711 CB GLN X 48 51.205 1.737 -3.379 1.00 0.00 C ATOM 712 CG GLN X 48 50.945 2.058 -4.844 1.00 0.00 C ATOM 713 CD GLN X 48 49.702 2.896 -5.055 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.615 4.031 -4.585 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.723 2.329 -5.752 1.00 0.00 N ATOM 0 H GLN X 48 49.863 -0.663 -1.927 1.00 0.00 H new ATOM 0 HA GLN X 48 51.854 -0.260 -3.934 1.00 0.00 H new ATOM 0 HB2 GLN X 48 50.374 2.115 -2.783 1.00 0.00 H new ATOM 0 HB3 GLN X 48 52.099 2.270 -3.055 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.806 2.586 -5.253 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.848 1.127 -5.402 1.00 0.00 H new ATOM 0 HE21 GLN X 48 48.841 1.386 -6.122 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.854 2.837 -5.917 1.00 0.00 H new ATOM 724 N TYR X 49 51.746 0.094 -0.680 1.00 0.00 N ATOM 725 CA TYR X 49 52.554 0.013 0.533 1.00 0.00 C ATOM 726 C TYR X 49 52.715 -1.432 0.976 1.00 0.00 C ATOM 727 O TYR X 49 52.392 -2.358 0.234 1.00 0.00 O ATOM 728 CB TYR X 49 51.929 0.835 1.663 1.00 0.00 C ATOM 729 CG TYR X 49 51.867 2.316 1.376 1.00 0.00 C ATOM 730 CD1 TYR X 49 53.010 3.023 1.030 1.00 0.00 C ATOM 731 CD2 TYR X 49 50.668 3.008 1.456 1.00 0.00 C ATOM 732 CE1 TYR X 49 52.958 4.378 0.770 1.00 0.00 C ATOM 733 CE2 TYR X 49 50.609 4.362 1.197 1.00 0.00 C ATOM 734 CZ TYR X 49 51.755 5.040 0.855 1.00 0.00 C ATOM 735 OH TYR X 49 51.692 6.388 0.591 1.00 0.00 O ATOM 0 H TYR X 49 50.741 0.162 -0.519 1.00 0.00 H new ATOM 0 HA TYR X 49 53.537 0.424 0.305 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.920 0.468 1.851 1.00 0.00 H new ATOM 0 HB3 TYR X 49 52.502 0.675 2.576 1.00 0.00 H new ATOM 0 HD1 TYR X 49 53.955 2.505 0.963 1.00 0.00 H new ATOM 0 HD2 TYR X 49 49.766 2.479 1.725 1.00 0.00 H new ATOM 0 HE1 TYR X 49 53.856 4.915 0.502 1.00 0.00 H new ATOM 0 HE2 TYR X 49 49.667 4.887 1.263 1.00 0.00 H new ATOM 0 HH TYR X 49 50.769 6.699 0.695 1.00 0.00 H new