USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 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 35 THR OG1 : rot 180:sc= 0.0205 USER MOD Set 1.2: X 36 LYS NZ :NH3+ 150:sc= 0.141 (180deg=-1.22) USER MOD Set 2.1: X 34 GLN : amide:sc= -2.13! K(o=-1.9!,f=0.15) USER MOD Set 2.2: X 38 TYR OH : rot 180:sc= 0.193 USER MOD Set 3.1: X 15 SER OG : rot 180:sc= 0.386 USER MOD Set 3.2: X 19 SER OG : rot 130:sc= 0.419 USER MOD Single : X 13 SER OG : rot -153:sc= 0.956 USER MOD Single : X 16 GLN : amide:sc= -0.703 K(o=-0.7,f=-3) USER MOD Single : X 17 MET CE :methyl -174:sc= -2.92! (180deg=-3.18) USER MOD Single : X 20 MET CE :methyl -158:sc= -1.88! (180deg=-3.63!) USER MOD Single : X 23 SER OG : rot 180:sc= 0 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 37 ASN : amide:sc= -0.853 K(o=-0.85,f=-1.5) USER MOD Single : X 46 THR OG1 : rot 114:sc= 1.98 USER MOD Single : X 48 GLN : amide:sc= -0.0363 X(o=-0.036,f=-0.071) USER MOD Single : X 49 TYR OH : rot 30:sc=-0.00906 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 29.482 6.798 -1.305 1.00 0.00 N ATOM 65 CA ALA X 6 29.789 7.826 -0.328 1.00 0.00 C ATOM 66 C ALA X 6 29.157 7.444 0.995 1.00 0.00 C ATOM 67 O ALA X 6 28.532 8.266 1.669 1.00 0.00 O ATOM 68 CB ALA X 6 29.290 9.189 -0.788 1.00 0.00 C ATOM 0 HA ALA X 6 30.870 7.900 -0.212 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.534 9.939 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA X 6 29.768 9.452 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.209 9.153 -0.927 1.00 0.00 H new ATOM 74 N ASP X 7 29.349 6.186 1.362 1.00 0.00 N ATOM 75 CA ASP X 7 28.836 5.660 2.611 1.00 0.00 C ATOM 76 C ASP X 7 29.631 6.251 3.744 1.00 0.00 C ATOM 77 O ASP X 7 30.820 6.483 3.582 1.00 0.00 O ATOM 78 CB ASP X 7 28.966 4.128 2.676 1.00 0.00 C ATOM 79 CG ASP X 7 28.132 3.393 1.655 1.00 0.00 C ATOM 80 OD1 ASP X 7 28.464 3.451 0.457 1.00 0.00 O ATOM 81 OD2 ASP X 7 27.152 2.735 2.057 1.00 0.00 O ATOM 0 H ASP X 7 29.863 5.506 0.802 1.00 0.00 H new ATOM 0 HA ASP X 7 27.780 5.922 2.684 1.00 0.00 H new ATOM 0 HB2 ASP X 7 30.013 3.857 2.537 1.00 0.00 H new ATOM 0 HB3 ASP X 7 28.680 3.792 3.673 1.00 0.00 H new ATOM 86 N PRO X 8 29.061 6.309 4.956 1.00 0.00 N ATOM 87 CA PRO X 8 29.845 6.647 6.144 1.00 0.00 C ATOM 88 C PRO X 8 30.998 5.651 6.328 1.00 0.00 C ATOM 89 O PRO X 8 31.958 5.907 7.057 1.00 0.00 O ATOM 90 CB PRO X 8 28.840 6.544 7.295 1.00 0.00 C ATOM 91 CG PRO X 8 27.724 5.692 6.783 1.00 0.00 C ATOM 92 CD PRO X 8 27.703 5.844 5.285 1.00 0.00 C ATOM 0 HA PRO X 8 30.304 7.634 6.082 1.00 0.00 H new ATOM 0 HB2 PRO X 8 29.300 6.098 8.177 1.00 0.00 H new ATOM 0 HB3 PRO X 8 28.478 7.529 7.588 1.00 0.00 H new ATOM 0 HG2 PRO X 8 27.876 4.649 7.062 1.00 0.00 H new ATOM 0 HG3 PRO X 8 26.773 6.002 7.215 1.00 0.00 H new ATOM 0 HD2 PRO X 8 27.474 4.900 4.791 1.00 0.00 H new ATOM 0 HD3 PRO X 8 26.947 6.562 4.967 1.00 0.00 H new ATOM 100 N ARG X 9 30.921 4.559 5.565 1.00 0.00 N ATOM 101 CA ARG X 9 31.962 3.547 5.509 1.00 0.00 C ATOM 102 C ARG X 9 32.946 3.814 4.364 1.00 0.00 C ATOM 103 O ARG X 9 34.143 3.583 4.504 1.00 0.00 O ATOM 104 CB ARG X 9 31.335 2.166 5.302 1.00 0.00 C ATOM 105 CG ARG X 9 30.184 1.858 6.243 1.00 0.00 C ATOM 106 CD ARG X 9 29.890 0.366 6.273 1.00 0.00 C ATOM 107 NE ARG X 9 30.985 -0.384 6.887 1.00 0.00 N ATOM 108 CZ ARG X 9 31.246 -0.371 8.195 1.00 0.00 C ATOM 109 NH1 ARG X 9 30.412 0.236 9.031 1.00 0.00 N ATOM 110 NH2 ARG X 9 32.324 -0.983 8.663 1.00 0.00 N ATOM 0 H ARG X 9 30.122 4.356 4.964 1.00 0.00 H new ATOM 0 HA ARG X 9 32.504 3.582 6.454 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.979 2.091 4.274 1.00 0.00 H new ATOM 0 HB3 ARG X 9 32.106 1.406 5.429 1.00 0.00 H new ATOM 0 HG2 ARG X 9 30.428 2.205 7.247 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.294 2.401 5.925 1.00 0.00 H new ATOM 0 HD2 ARG X 9 28.969 0.187 6.828 1.00 0.00 H new ATOM 0 HD3 ARG X 9 29.726 0.006 5.257 1.00 0.00 H new ATOM 0 HE ARG X 9 31.582 -0.948 6.282 1.00 0.00 H new ATOM 0 HH11 ARG X 9 29.573 0.692 8.673 1.00 0.00 H new ATOM 0 HH12 ARG X 9 30.611 0.247 10.031 1.00 0.00 H new ATOM 0 HH21 ARG X 9 32.955 -1.465 8.023 1.00 0.00 H new ATOM 0 HH22 ARG X 9 32.523 -0.972 9.663 1.00 0.00 H new ATOM 124 N LEU X 10 32.424 4.185 3.192 1.00 0.00 N ATOM 125 CA LEU X 10 33.246 4.334 2.002 1.00 0.00 C ATOM 126 C LEU X 10 33.830 5.725 1.887 1.00 0.00 C ATOM 127 O LEU X 10 34.897 5.893 1.319 1.00 0.00 O ATOM 128 CB LEU X 10 32.452 3.992 0.743 1.00 0.00 C ATOM 129 CG LEU X 10 32.125 2.508 0.577 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.484 2.248 -0.771 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.380 1.666 0.729 1.00 0.00 C ATOM 0 H LEU X 10 31.435 4.386 3.048 1.00 0.00 H new ATOM 0 HA LEU X 10 34.074 3.632 2.099 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.520 4.556 0.753 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.017 4.325 -0.128 1.00 0.00 H new ATOM 0 HG LEU X 10 31.418 2.227 1.358 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.259 1.186 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.561 2.823 -0.852 1.00 0.00 H new ATOM 0 HD13 LEU X 10 32.169 2.548 -1.564 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.128 0.612 0.608 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.106 1.955 -0.031 1.00 0.00 H new ATOM 0 HD23 LEU X 10 33.807 1.825 1.719 1.00 0.00 H new ATOM 143 N ILE X 11 33.219 6.698 2.541 1.00 0.00 N ATOM 144 CA ILE X 11 33.811 8.024 2.610 1.00 0.00 C ATOM 145 C ILE X 11 35.055 7.952 3.491 1.00 0.00 C ATOM 146 O ILE X 11 35.969 8.770 3.382 1.00 0.00 O ATOM 147 CB ILE X 11 32.814 9.078 3.151 1.00 0.00 C ATOM 148 CG1 ILE X 11 33.352 10.495 2.936 1.00 0.00 C ATOM 149 CG2 ILE X 11 32.515 8.846 4.627 1.00 0.00 C ATOM 150 CD1 ILE X 11 32.382 11.574 3.358 1.00 0.00 C ATOM 0 H ILE X 11 32.327 6.599 3.025 1.00 0.00 H new ATOM 0 HA ILE X 11 34.081 8.343 1.603 1.00 0.00 H new ATOM 0 HB ILE X 11 31.884 8.970 2.593 1.00 0.00 H new ATOM 0 HG12 ILE X 11 34.280 10.612 3.495 1.00 0.00 H new ATOM 0 HG13 ILE X 11 33.596 10.627 1.882 1.00 0.00 H new ATOM 0 HG21 ILE X 11 31.812 9.601 4.979 1.00 0.00 H new ATOM 0 HG22 ILE X 11 32.079 7.856 4.759 1.00 0.00 H new ATOM 0 HG23 ILE X 11 33.439 8.915 5.201 1.00 0.00 H new ATOM 0 HD11 ILE X 11 32.826 12.553 3.179 1.00 0.00 H new ATOM 0 HD12 ILE X 11 31.462 11.482 2.781 1.00 0.00 H new ATOM 0 HD13 ILE X 11 32.157 11.466 4.419 1.00 0.00 H new ATOM 162 N GLU X 12 35.128 6.873 4.261 1.00 0.00 N ATOM 163 CA GLU X 12 36.312 6.569 5.053 1.00 0.00 C ATOM 164 C GLU X 12 37.250 5.612 4.321 1.00 0.00 C ATOM 165 O GLU X 12 38.426 5.908 4.144 1.00 0.00 O ATOM 166 CB GLU X 12 35.916 5.969 6.408 1.00 0.00 C ATOM 167 CG GLU X 12 35.377 6.994 7.393 1.00 0.00 C ATOM 168 CD GLU X 12 36.453 7.938 7.889 1.00 0.00 C ATOM 169 OE1 GLU X 12 37.630 7.754 7.517 1.00 0.00 O ATOM 170 OE2 GLU X 12 36.120 8.860 8.654 1.00 0.00 O ATOM 0 H GLU X 12 34.376 6.190 4.353 1.00 0.00 H new ATOM 0 HA GLU X 12 36.842 7.508 5.215 1.00 0.00 H new ATOM 0 HB2 GLU X 12 35.161 5.199 6.248 1.00 0.00 H new ATOM 0 HB3 GLU X 12 36.785 5.478 6.846 1.00 0.00 H new ATOM 0 HG2 GLU X 12 34.583 7.570 6.917 1.00 0.00 H new ATOM 0 HG3 GLU X 12 34.930 6.478 8.243 1.00 0.00 H new ATOM 177 N SER X 13 36.775 4.393 4.094 1.00 0.00 N ATOM 178 CA SER X 13 37.638 3.315 3.619 1.00 0.00 C ATOM 179 C SER X 13 37.879 3.345 2.108 1.00 0.00 C ATOM 180 O SER X 13 38.905 2.857 1.639 1.00 0.00 O ATOM 181 CB SER X 13 37.034 1.965 4.005 1.00 0.00 C ATOM 182 OG SER X 13 36.682 1.935 5.381 1.00 0.00 O ATOM 0 H SER X 13 35.800 4.125 4.230 1.00 0.00 H new ATOM 0 HA SER X 13 38.606 3.462 4.098 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.151 1.771 3.397 1.00 0.00 H new ATOM 0 HB3 SER X 13 37.748 1.170 3.792 1.00 0.00 H new ATOM 0 HG SER X 13 36.704 1.010 5.704 1.00 0.00 H new ATOM 188 N LEU X 14 36.954 3.906 1.338 1.00 0.00 N ATOM 189 CA LEU X 14 37.128 3.959 -0.100 1.00 0.00 C ATOM 190 C LEU X 14 37.733 5.287 -0.471 1.00 0.00 C ATOM 191 O LEU X 14 38.674 5.359 -1.253 1.00 0.00 O ATOM 192 CB LEU X 14 35.791 3.766 -0.826 1.00 0.00 C ATOM 193 CG LEU X 14 35.830 2.862 -2.068 1.00 0.00 C ATOM 194 CD1 LEU X 14 36.776 3.418 -3.124 1.00 0.00 C ATOM 195 CD2 LEU X 14 36.233 1.448 -1.688 1.00 0.00 C ATOM 0 H LEU X 14 36.090 4.324 1.683 1.00 0.00 H new ATOM 0 HA LEU X 14 37.791 3.150 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.072 3.351 -0.120 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.416 4.745 -1.124 1.00 0.00 H new ATOM 0 HG LEU X 14 34.827 2.836 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU X 14 36.783 2.757 -3.991 1.00 0.00 H new ATOM 0 HD12 LEU X 14 36.441 4.410 -3.427 1.00 0.00 H new ATOM 0 HD13 LEU X 14 37.783 3.485 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU X 14 36.255 0.823 -2.581 1.00 0.00 H new ATOM 0 HD22 LEU X 14 37.222 1.462 -1.231 1.00 0.00 H new ATOM 0 HD23 LEU X 14 35.511 1.042 -0.979 1.00 0.00 H new ATOM 207 N SER X 15 37.133 6.344 0.058 1.00 0.00 N ATOM 208 CA SER X 15 37.551 7.694 -0.260 1.00 0.00 C ATOM 209 C SER X 15 38.988 7.956 0.188 1.00 0.00 C ATOM 210 O SER X 15 39.696 8.748 -0.431 1.00 0.00 O ATOM 211 CB SER X 15 36.600 8.721 0.362 1.00 0.00 C ATOM 212 OG SER X 15 36.889 10.035 -0.091 1.00 0.00 O ATOM 0 H SER X 15 36.352 6.288 0.712 1.00 0.00 H new ATOM 0 HA SER X 15 37.514 7.800 -1.344 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.571 8.466 0.110 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.681 8.683 1.448 1.00 0.00 H new ATOM 0 HG SER X 15 36.265 10.668 0.322 1.00 0.00 H new ATOM 218 N GLN X 16 39.433 7.235 1.219 1.00 0.00 N ATOM 219 CA GLN X 16 40.814 7.335 1.693 1.00 0.00 C ATOM 220 C GLN X 16 41.792 7.167 0.538 1.00 0.00 C ATOM 221 O GLN X 16 42.749 7.923 0.407 1.00 0.00 O ATOM 222 CB GLN X 16 41.080 6.268 2.772 1.00 0.00 C ATOM 223 CG GLN X 16 42.540 6.125 3.197 1.00 0.00 C ATOM 224 CD GLN X 16 43.312 5.142 2.329 1.00 0.00 C ATOM 225 OE1 GLN X 16 42.938 3.979 2.214 1.00 0.00 O ATOM 226 NE2 GLN X 16 44.388 5.607 1.706 1.00 0.00 N ATOM 0 H GLN X 16 38.857 6.575 1.742 1.00 0.00 H new ATOM 0 HA GLN X 16 40.960 8.324 2.127 1.00 0.00 H new ATOM 0 HB2 GLN X 16 40.483 6.507 3.652 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.730 5.304 2.402 1.00 0.00 H new ATOM 0 HG2 GLN X 16 43.024 7.101 3.152 1.00 0.00 H new ATOM 0 HG3 GLN X 16 42.581 5.796 4.235 1.00 0.00 H new ATOM 0 HE21 GLN X 16 44.667 6.581 1.827 1.00 0.00 H new ATOM 0 HE22 GLN X 16 44.936 4.991 1.106 1.00 0.00 H new ATOM 235 N MET X 17 41.583 6.125 -0.248 1.00 0.00 N ATOM 236 CA MET X 17 42.489 5.805 -1.334 1.00 0.00 C ATOM 237 C MET X 17 41.979 6.329 -2.670 1.00 0.00 C ATOM 238 O MET X 17 42.773 6.687 -3.540 1.00 0.00 O ATOM 239 CB MET X 17 42.716 4.294 -1.392 1.00 0.00 C ATOM 240 CG MET X 17 41.455 3.470 -1.194 1.00 0.00 C ATOM 241 SD MET X 17 41.796 1.703 -1.155 1.00 0.00 S ATOM 242 CE MET X 17 42.510 1.471 -2.779 1.00 0.00 C ATOM 0 H MET X 17 40.793 5.487 -0.153 1.00 0.00 H new ATOM 0 HA MET X 17 43.440 6.301 -1.139 1.00 0.00 H new ATOM 0 HB2 MET X 17 43.156 4.040 -2.357 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.442 4.017 -0.628 1.00 0.00 H new ATOM 0 HG2 MET X 17 40.972 3.766 -0.262 1.00 0.00 H new ATOM 0 HG3 MET X 17 40.752 3.685 -1.999 1.00 0.00 H new ATOM 0 HE1 MET X 17 42.678 0.408 -2.954 1.00 0.00 H new ATOM 0 HE2 MET X 17 41.828 1.860 -3.535 1.00 0.00 H new ATOM 0 HE3 MET X 17 43.459 2.003 -2.839 1.00 0.00 H new ATOM 252 N LEU X 18 40.659 6.383 -2.830 1.00 0.00 N ATOM 253 CA LEU X 18 40.060 6.870 -4.071 1.00 0.00 C ATOM 254 C LEU X 18 40.389 8.343 -4.298 1.00 0.00 C ATOM 255 O LEU X 18 40.489 8.799 -5.438 1.00 0.00 O ATOM 256 CB LEU X 18 38.541 6.670 -4.043 1.00 0.00 C ATOM 257 CG LEU X 18 37.821 6.911 -5.373 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.283 5.913 -6.424 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.316 6.826 -5.185 1.00 0.00 C ATOM 0 H LEU X 18 39.986 6.097 -2.119 1.00 0.00 H new ATOM 0 HA LEU X 18 40.480 6.294 -4.896 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.332 5.652 -3.716 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.117 7.339 -3.294 1.00 0.00 H new ATOM 0 HG LEU X 18 38.071 7.913 -5.720 1.00 0.00 H new ATOM 0 HD11 LEU X 18 37.759 6.102 -7.361 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.356 6.020 -6.581 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.065 4.900 -6.085 1.00 0.00 H new ATOM 0 HD21 LEU X 18 35.820 7.000 -6.140 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.051 5.836 -4.813 1.00 0.00 H new ATOM 0 HD23 LEU X 18 35.996 7.581 -4.467 1.00 0.00 H new ATOM 271 N SER X 19 40.524 9.091 -3.214 1.00 0.00 N ATOM 272 CA SER X 19 40.802 10.517 -3.303 1.00 0.00 C ATOM 273 C SER X 19 42.292 10.810 -3.108 1.00 0.00 C ATOM 274 O SER X 19 42.731 11.949 -3.273 1.00 0.00 O ATOM 275 CB SER X 19 39.979 11.265 -2.256 1.00 0.00 C ATOM 276 OG SER X 19 38.605 10.915 -2.343 1.00 0.00 O ATOM 0 H SER X 19 40.446 8.735 -2.262 1.00 0.00 H new ATOM 0 HA SER X 19 40.524 10.858 -4.300 1.00 0.00 H new ATOM 0 HB2 SER X 19 40.355 11.033 -1.259 1.00 0.00 H new ATOM 0 HB3 SER X 19 40.094 12.340 -2.398 1.00 0.00 H new ATOM 0 HG SER X 19 38.272 10.674 -1.453 1.00 0.00 H new ATOM 282 N MET X 20 43.059 9.785 -2.742 1.00 0.00 N ATOM 283 CA MET X 20 44.495 9.947 -2.507 1.00 0.00 C ATOM 284 C MET X 20 45.289 9.647 -3.775 1.00 0.00 C ATOM 285 O MET X 20 46.379 10.181 -3.978 1.00 0.00 O ATOM 286 CB MET X 20 44.958 9.015 -1.381 1.00 0.00 C ATOM 287 CG MET X 20 46.382 9.265 -0.897 1.00 0.00 C ATOM 288 SD MET X 20 46.488 10.512 0.408 1.00 0.00 S ATOM 289 CE MET X 20 46.008 12.005 -0.458 1.00 0.00 C ATOM 0 H MET X 20 42.713 8.836 -2.602 1.00 0.00 H new ATOM 0 HA MET X 20 44.674 10.982 -2.216 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.277 9.121 -0.536 1.00 0.00 H new ATOM 0 HB3 MET X 20 44.881 7.984 -1.726 1.00 0.00 H new ATOM 0 HG2 MET X 20 46.803 8.329 -0.530 1.00 0.00 H new ATOM 0 HG3 MET X 20 46.995 9.580 -1.741 1.00 0.00 H new ATOM 0 HE1 MET X 20 46.391 12.875 0.076 1.00 0.00 H new ATOM 0 HE2 MET X 20 46.420 11.989 -1.467 1.00 0.00 H new ATOM 0 HE3 MET X 20 44.921 12.061 -0.511 1.00 0.00 H new ATOM 299 N GLY X 21 44.772 8.737 -4.587 1.00 0.00 N ATOM 300 CA GLY X 21 45.483 8.320 -5.777 1.00 0.00 C ATOM 301 C GLY X 21 45.900 6.869 -5.703 1.00 0.00 C ATOM 302 O GLY X 21 46.880 6.462 -6.323 1.00 0.00 O ATOM 0 H GLY X 21 43.872 8.280 -4.443 1.00 0.00 H new ATOM 0 HA2 GLY X 21 44.849 8.472 -6.651 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.366 8.945 -5.911 1.00 0.00 H new ATOM 306 N PHE X 22 45.094 6.071 -5.017 1.00 0.00 N ATOM 307 CA PHE X 22 45.303 4.642 -4.937 1.00 0.00 C ATOM 308 C PHE X 22 44.120 3.968 -5.590 1.00 0.00 C ATOM 309 O PHE X 22 43.041 4.558 -5.674 1.00 0.00 O ATOM 310 CB PHE X 22 45.420 4.184 -3.478 1.00 0.00 C ATOM 311 CG PHE X 22 46.602 4.748 -2.727 1.00 0.00 C ATOM 312 CD1 PHE X 22 47.662 5.341 -3.394 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.650 4.667 -1.346 1.00 0.00 C ATOM 314 CE1 PHE X 22 48.743 5.846 -2.698 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.728 5.167 -0.644 1.00 0.00 C ATOM 316 CZ PHE X 22 48.775 5.759 -1.321 1.00 0.00 C ATOM 0 H PHE X 22 44.278 6.401 -4.502 1.00 0.00 H new ATOM 0 HA PHE X 22 46.232 4.377 -5.442 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.507 4.462 -2.951 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.481 3.096 -3.458 1.00 0.00 H new ATOM 0 HD1 PHE X 22 47.643 5.409 -4.472 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.833 4.206 -0.811 1.00 0.00 H new ATOM 0 HE1 PHE X 22 49.561 6.308 -3.230 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.752 5.095 0.433 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.618 6.154 -0.774 1.00 0.00 H new ATOM 326 N SER X 23 44.300 2.758 -6.059 1.00 0.00 N ATOM 327 CA SER X 23 43.212 2.064 -6.713 1.00 0.00 C ATOM 328 C SER X 23 43.206 0.599 -6.312 1.00 0.00 C ATOM 329 O SER X 23 43.890 0.211 -5.366 1.00 0.00 O ATOM 330 CB SER X 23 43.341 2.196 -8.234 1.00 0.00 C ATOM 331 OG SER X 23 43.453 3.555 -8.625 1.00 0.00 O ATOM 0 H SER X 23 45.175 2.237 -6.003 1.00 0.00 H new ATOM 0 HA SER X 23 42.270 2.515 -6.400 1.00 0.00 H new ATOM 0 HB2 SER X 23 44.216 1.643 -8.576 1.00 0.00 H new ATOM 0 HB3 SER X 23 42.472 1.747 -8.715 1.00 0.00 H new ATOM 0 HG SER X 23 43.535 3.609 -9.600 1.00 0.00 H new ATOM 337 N ASP X 24 42.566 -0.237 -7.118 1.00 0.00 N ATOM 338 CA ASP X 24 42.652 -1.667 -6.906 1.00 0.00 C ATOM 339 C ASP X 24 43.885 -2.209 -7.600 1.00 0.00 C ATOM 340 O ASP X 24 44.006 -2.159 -8.823 1.00 0.00 O ATOM 341 CB ASP X 24 41.383 -2.401 -7.388 1.00 0.00 C ATOM 342 CG ASP X 24 40.917 -2.027 -8.785 1.00 0.00 C ATOM 343 OD1 ASP X 24 41.514 -1.133 -9.414 1.00 0.00 O ATOM 344 OD2 ASP X 24 39.929 -2.624 -9.249 1.00 0.00 O ATOM 0 H ASP X 24 41.991 0.048 -7.911 1.00 0.00 H new ATOM 0 HA ASP X 24 42.731 -1.847 -5.834 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.569 -3.475 -7.359 1.00 0.00 H new ATOM 0 HB3 ASP X 24 40.575 -2.198 -6.685 1.00 0.00 H new ATOM 349 N GLU X 25 44.816 -2.704 -6.804 1.00 0.00 N ATOM 350 CA GLU X 25 46.065 -3.226 -7.317 1.00 0.00 C ATOM 351 C GLU X 25 45.898 -4.674 -7.761 1.00 0.00 C ATOM 352 O GLU X 25 46.605 -5.570 -7.294 1.00 0.00 O ATOM 353 CB GLU X 25 47.140 -3.112 -6.242 1.00 0.00 C ATOM 354 CG GLU X 25 47.460 -1.684 -5.830 1.00 0.00 C ATOM 355 CD GLU X 25 48.202 -0.920 -6.899 1.00 0.00 C ATOM 356 OE1 GLU X 25 47.652 -0.741 -8.002 1.00 0.00 O ATOM 357 OE2 GLU X 25 49.343 -0.502 -6.636 1.00 0.00 O ATOM 0 H GLU X 25 44.726 -2.754 -5.789 1.00 0.00 H new ATOM 0 HA GLU X 25 46.368 -2.643 -8.187 1.00 0.00 H new ATOM 0 HB2 GLU X 25 46.818 -3.669 -5.362 1.00 0.00 H new ATOM 0 HB3 GLU X 25 48.052 -3.587 -6.604 1.00 0.00 H new ATOM 0 HG2 GLU X 25 46.533 -1.162 -5.594 1.00 0.00 H new ATOM 0 HG3 GLU X 25 48.058 -1.699 -4.919 1.00 0.00 H new ATOM 364 N GLY X 26 44.928 -4.899 -8.631 1.00 0.00 N ATOM 365 CA GLY X 26 44.644 -6.239 -9.094 1.00 0.00 C ATOM 366 C GLY X 26 43.157 -6.506 -9.213 1.00 0.00 C ATOM 367 O GLY X 26 42.742 -7.467 -9.864 1.00 0.00 O ATOM 0 H GLY X 26 44.330 -4.174 -9.027 1.00 0.00 H new ATOM 0 HA2 GLY X 26 45.117 -6.393 -10.064 1.00 0.00 H new ATOM 0 HA3 GLY X 26 45.086 -6.960 -8.406 1.00 0.00 H new ATOM 371 N GLY X 27 42.355 -5.667 -8.569 1.00 0.00 N ATOM 372 CA GLY X 27 40.917 -5.842 -8.604 1.00 0.00 C ATOM 373 C GLY X 27 40.357 -6.246 -7.255 1.00 0.00 C ATOM 374 O GLY X 27 39.187 -6.599 -7.142 1.00 0.00 O ATOM 0 H GLY X 27 42.676 -4.868 -8.023 1.00 0.00 H new ATOM 0 HA2 GLY X 27 40.447 -4.913 -8.927 1.00 0.00 H new ATOM 0 HA3 GLY X 27 40.663 -6.602 -9.343 1.00 0.00 H new ATOM 378 N TRP X 28 41.204 -6.224 -6.236 1.00 0.00 N ATOM 379 CA TRP X 28 40.795 -6.626 -4.898 1.00 0.00 C ATOM 380 C TRP X 28 40.115 -5.493 -4.146 1.00 0.00 C ATOM 381 O TRP X 28 39.466 -5.749 -3.160 1.00 0.00 O ATOM 382 CB TRP X 28 41.992 -7.115 -4.078 1.00 0.00 C ATOM 383 CG TRP X 28 43.138 -6.177 -4.157 1.00 0.00 C ATOM 384 CD1 TRP X 28 44.183 -6.257 -5.015 1.00 0.00 C ATOM 385 CD2 TRP X 28 43.330 -4.981 -3.391 1.00 0.00 C ATOM 386 NE1 TRP X 28 45.021 -5.197 -4.827 1.00 0.00 N ATOM 387 CE2 TRP X 28 44.519 -4.394 -3.837 1.00 0.00 C ATOM 388 CE3 TRP X 28 42.612 -4.356 -2.368 1.00 0.00 C ATOM 389 CZ2 TRP X 28 45.005 -3.203 -3.307 1.00 0.00 C ATOM 390 CZ3 TRP X 28 43.092 -3.178 -1.838 1.00 0.00 C ATOM 391 CH2 TRP X 28 44.279 -2.612 -2.308 1.00 0.00 C ATOM 0 H TRP X 28 42.179 -5.932 -6.310 1.00 0.00 H new ATOM 0 HA TRP X 28 40.081 -7.440 -5.027 1.00 0.00 H new ATOM 0 HB2 TRP X 28 41.693 -7.236 -3.037 1.00 0.00 H new ATOM 0 HB3 TRP X 28 42.301 -8.097 -4.437 1.00 0.00 H new ATOM 0 HD1 TRP X 28 44.331 -7.043 -5.740 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.885 -5.029 -5.342 1.00 0.00 H new ATOM 0 HE3 TRP X 28 41.695 -4.790 -1.998 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.921 -2.761 -3.670 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 42.543 -2.686 -1.049 1.00 0.00 H new ATOM 0 HH2 TRP X 28 44.632 -1.688 -1.874 1.00 0.00 H new ATOM 402 N LEU X 29 40.351 -4.235 -4.524 1.00 0.00 N ATOM 403 CA LEU X 29 39.800 -3.109 -3.744 1.00 0.00 C ATOM 404 C LEU X 29 38.296 -3.286 -3.481 1.00 0.00 C ATOM 405 O LEU X 29 37.804 -2.980 -2.394 1.00 0.00 O ATOM 406 CB LEU X 29 40.081 -1.770 -4.444 1.00 0.00 C ATOM 407 CG LEU X 29 39.159 -0.606 -4.061 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.360 -0.204 -2.611 1.00 0.00 C ATOM 409 CD2 LEU X 29 39.393 0.582 -4.978 1.00 0.00 C ATOM 0 H LEU X 29 40.902 -3.968 -5.339 1.00 0.00 H new ATOM 0 HA LEU X 29 40.303 -3.101 -2.777 1.00 0.00 H new ATOM 0 HB2 LEU X 29 41.109 -1.479 -4.229 1.00 0.00 H new ATOM 0 HB3 LEU X 29 40.011 -1.924 -5.521 1.00 0.00 H new ATOM 0 HG LEU X 29 38.128 -0.940 -4.179 1.00 0.00 H new ATOM 0 HD11 LEU X 29 38.694 0.623 -2.367 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.137 -1.052 -1.964 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.394 0.106 -2.459 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.730 1.399 -4.692 1.00 0.00 H new ATOM 0 HD22 LEU X 29 40.429 0.909 -4.893 1.00 0.00 H new ATOM 0 HD23 LEU X 29 39.187 0.292 -6.008 1.00 0.00 H new ATOM 421 N THR X 30 37.595 -3.869 -4.440 1.00 0.00 N ATOM 422 CA THR X 30 36.179 -4.183 -4.281 1.00 0.00 C ATOM 423 C THR X 30 35.960 -5.440 -3.418 1.00 0.00 C ATOM 424 O THR X 30 34.915 -5.592 -2.782 1.00 0.00 O ATOM 425 CB THR X 30 35.537 -4.348 -5.668 1.00 0.00 C ATOM 426 OG1 THR X 30 34.368 -5.142 -5.607 1.00 0.00 O ATOM 427 CG2 THR X 30 36.459 -4.970 -6.697 1.00 0.00 C ATOM 0 H THR X 30 37.984 -4.137 -5.344 1.00 0.00 H new ATOM 0 HA THR X 30 35.700 -3.357 -3.755 1.00 0.00 H new ATOM 0 HB THR X 30 35.302 -3.331 -5.981 1.00 0.00 H new ATOM 0 HG1 THR X 30 33.983 -5.227 -6.504 1.00 0.00 H new ATOM 0 HG21 THR X 30 35.937 -5.054 -7.650 1.00 0.00 H new ATOM 0 HG22 THR X 30 37.342 -4.342 -6.821 1.00 0.00 H new ATOM 0 HG23 THR X 30 36.763 -5.961 -6.361 1.00 0.00 H new ATOM 435 N ARG X 31 36.913 -6.369 -3.464 1.00 0.00 N ATOM 436 CA ARG X 31 36.787 -7.652 -2.768 1.00 0.00 C ATOM 437 C ARG X 31 37.397 -7.609 -1.360 1.00 0.00 C ATOM 438 O ARG X 31 36.733 -7.947 -0.380 1.00 0.00 O ATOM 439 CB ARG X 31 37.480 -8.747 -3.587 1.00 0.00 C ATOM 440 CG ARG X 31 37.488 -8.476 -5.087 1.00 0.00 C ATOM 441 CD ARG X 31 38.001 -9.669 -5.874 1.00 0.00 C ATOM 442 NE ARG X 31 37.139 -10.838 -5.723 1.00 0.00 N ATOM 443 CZ ARG X 31 37.377 -12.005 -6.317 1.00 0.00 C ATOM 444 NH1 ARG X 31 38.460 -12.154 -7.069 1.00 0.00 N ATOM 445 NH2 ARG X 31 36.538 -13.018 -6.158 1.00 0.00 N ATOM 0 H ARG X 31 37.787 -6.258 -3.979 1.00 0.00 H new ATOM 0 HA ARG X 31 35.724 -7.867 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG X 31 38.508 -8.853 -3.240 1.00 0.00 H new ATOM 0 HB3 ARG X 31 36.981 -9.698 -3.401 1.00 0.00 H new ATOM 0 HG2 ARG X 31 36.479 -8.230 -5.417 1.00 0.00 H new ATOM 0 HG3 ARG X 31 38.112 -7.607 -5.296 1.00 0.00 H new ATOM 0 HD2 ARG X 31 38.070 -9.404 -6.929 1.00 0.00 H new ATOM 0 HD3 ARG X 31 39.009 -9.917 -5.541 1.00 0.00 H new ATOM 0 HE ARG X 31 36.312 -10.756 -5.132 1.00 0.00 H new ATOM 0 HH11 ARG X 31 39.108 -11.375 -7.191 1.00 0.00 H new ATOM 0 HH12 ARG X 31 38.645 -13.047 -7.525 1.00 0.00 H new ATOM 0 HH21 ARG X 31 35.706 -12.905 -5.579 1.00 0.00 H new ATOM 0 HH22 ARG X 31 36.724 -13.911 -6.615 1.00 0.00 H new ATOM 459 N LEU X 32 38.676 -7.227 -1.296 1.00 0.00 N ATOM 460 CA LEU X 32 39.456 -7.154 -0.055 1.00 0.00 C ATOM 461 C LEU X 32 38.657 -6.529 1.087 1.00 0.00 C ATOM 462 O LEU X 32 38.527 -7.119 2.160 1.00 0.00 O ATOM 463 CB LEU X 32 40.728 -6.328 -0.334 1.00 0.00 C ATOM 464 CG LEU X 32 41.863 -6.398 0.701 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.521 -5.624 1.966 1.00 0.00 C ATOM 466 CD2 LEU X 32 42.197 -7.840 1.026 1.00 0.00 C ATOM 0 H LEU X 32 39.210 -6.954 -2.121 1.00 0.00 H new ATOM 0 HA LEU X 32 39.715 -8.165 0.260 1.00 0.00 H new ATOM 0 HB2 LEU X 32 41.130 -6.645 -1.296 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.434 -5.284 -0.440 1.00 0.00 H new ATOM 0 HG LEU X 32 42.742 -5.928 0.260 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.348 -5.698 2.672 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.349 -4.577 1.717 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.621 -6.042 2.416 1.00 0.00 H new ATOM 0 HD21 LEU X 32 43.002 -7.870 1.760 1.00 0.00 H new ATOM 0 HD22 LEU X 32 41.315 -8.335 1.434 1.00 0.00 H new ATOM 0 HD23 LEU X 32 42.514 -8.354 0.118 1.00 0.00 H new ATOM 478 N LEU X 33 38.227 -5.290 0.886 1.00 0.00 N ATOM 479 CA LEU X 33 37.557 -4.530 1.938 1.00 0.00 C ATOM 480 C LEU X 33 36.166 -5.080 2.227 1.00 0.00 C ATOM 481 O LEU X 33 35.687 -5.000 3.350 1.00 0.00 O ATOM 482 CB LEU X 33 37.446 -3.048 1.555 1.00 0.00 C ATOM 483 CG LEU X 33 38.761 -2.257 1.530 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.595 -2.615 0.311 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.480 -0.765 1.557 1.00 0.00 C ATOM 0 H LEU X 33 38.329 -4.788 0.004 1.00 0.00 H new ATOM 0 HA LEU X 33 38.164 -4.627 2.838 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.987 -2.982 0.569 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.767 -2.562 2.256 1.00 0.00 H new ATOM 0 HG LEU X 33 39.332 -2.525 2.419 1.00 0.00 H new ATOM 0 HD11 LEU X 33 40.520 -2.039 0.321 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.830 -3.679 0.331 1.00 0.00 H new ATOM 0 HD13 LEU X 33 39.034 -2.384 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.422 -0.217 1.539 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.884 -0.491 0.686 1.00 0.00 H new ATOM 0 HD23 LEU X 33 37.932 -0.514 2.465 1.00 0.00 H new ATOM 497 N GLN X 34 35.484 -5.525 1.183 1.00 0.00 N ATOM 498 CA GLN X 34 34.091 -5.959 1.285 1.00 0.00 C ATOM 499 C GLN X 34 33.875 -6.999 2.385 1.00 0.00 C ATOM 500 O GLN X 34 32.919 -6.901 3.154 1.00 0.00 O ATOM 501 CB GLN X 34 33.638 -6.515 -0.061 1.00 0.00 C ATOM 502 CG GLN X 34 32.148 -6.826 -0.143 1.00 0.00 C ATOM 503 CD GLN X 34 31.271 -5.585 -0.154 1.00 0.00 C ATOM 504 OE1 GLN X 34 30.045 -5.683 -0.111 1.00 0.00 O ATOM 505 NE2 GLN X 34 31.885 -4.412 -0.221 1.00 0.00 N ATOM 0 H GLN X 34 35.874 -5.597 0.243 1.00 0.00 H new ATOM 0 HA GLN X 34 33.493 -5.089 1.556 1.00 0.00 H new ATOM 0 HB2 GLN X 34 33.891 -5.797 -0.841 1.00 0.00 H new ATOM 0 HB3 GLN X 34 34.199 -7.425 -0.272 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.955 -7.406 -1.045 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.868 -7.452 0.704 1.00 0.00 H new ATOM 0 HE21 GLN X 34 32.904 -4.371 -0.255 1.00 0.00 H new ATOM 0 HE22 GLN X 34 31.339 -3.551 -0.238 1.00 0.00 H new ATOM 514 N THR X 35 34.732 -8.009 2.437 1.00 0.00 N ATOM 515 CA THR X 35 34.587 -9.076 3.422 1.00 0.00 C ATOM 516 C THR X 35 35.074 -8.639 4.805 1.00 0.00 C ATOM 517 O THR X 35 34.853 -9.332 5.800 1.00 0.00 O ATOM 518 CB THR X 35 35.353 -10.311 2.955 1.00 0.00 C ATOM 519 OG1 THR X 35 36.670 -9.959 2.567 1.00 0.00 O ATOM 520 CG2 THR X 35 34.702 -11.012 1.783 1.00 0.00 C ATOM 0 H THR X 35 35.532 -8.114 1.813 1.00 0.00 H new ATOM 0 HA THR X 35 33.527 -9.315 3.511 1.00 0.00 H new ATOM 0 HB THR X 35 35.356 -10.992 3.806 1.00 0.00 H new ATOM 0 HG1 THR X 35 37.149 -10.761 2.272 1.00 0.00 H new ATOM 0 HG21 THR X 35 35.298 -11.881 1.502 1.00 0.00 H new ATOM 0 HG22 THR X 35 33.699 -11.335 2.063 1.00 0.00 H new ATOM 0 HG23 THR X 35 34.639 -10.326 0.938 1.00 0.00 H new ATOM 528 N LYS X 36 35.760 -7.509 4.858 1.00 0.00 N ATOM 529 CA LYS X 36 36.312 -7.003 6.108 1.00 0.00 C ATOM 530 C LYS X 36 35.614 -5.720 6.536 1.00 0.00 C ATOM 531 O LYS X 36 36.270 -4.793 7.016 1.00 0.00 O ATOM 532 CB LYS X 36 37.805 -6.745 5.943 1.00 0.00 C ATOM 533 CG LYS X 36 38.570 -7.949 5.427 1.00 0.00 C ATOM 534 CD LYS X 36 39.994 -7.581 5.067 1.00 0.00 C ATOM 535 CE LYS X 36 40.768 -8.793 4.585 1.00 0.00 C ATOM 536 NZ LYS X 36 40.094 -9.447 3.429 1.00 0.00 N ATOM 0 H LYS X 36 35.950 -6.921 4.047 1.00 0.00 H new ATOM 0 HA LYS X 36 36.151 -7.754 6.881 1.00 0.00 H new ATOM 0 HB2 LYS X 36 37.948 -5.911 5.256 1.00 0.00 H new ATOM 0 HB3 LYS X 36 38.222 -6.443 6.903 1.00 0.00 H new ATOM 0 HG2 LYS X 36 38.575 -8.732 6.185 1.00 0.00 H new ATOM 0 HG3 LYS X 36 38.065 -8.356 4.551 1.00 0.00 H new ATOM 0 HD2 LYS X 36 39.990 -6.816 4.290 1.00 0.00 H new ATOM 0 HD3 LYS X 36 40.492 -7.150 5.936 1.00 0.00 H new ATOM 0 HE2 LYS X 36 41.775 -8.492 4.297 1.00 0.00 H new ATOM 0 HE3 LYS X 36 40.870 -9.509 5.401 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 40.807 -9.897 2.821 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 39.430 -10.168 3.777 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 39.573 -8.733 2.881 1.00 0.00 H new ATOM 550 N ASN X 37 34.294 -5.662 6.306 1.00 0.00 N ATOM 551 CA ASN X 37 33.465 -4.479 6.601 1.00 0.00 C ATOM 552 C ASN X 37 34.161 -3.175 6.211 1.00 0.00 C ATOM 553 O ASN X 37 34.084 -2.177 6.933 1.00 0.00 O ATOM 554 CB ASN X 37 33.003 -4.440 8.077 1.00 0.00 C ATOM 555 CG ASN X 37 34.129 -4.527 9.096 1.00 0.00 C ATOM 556 OD1 ASN X 37 34.708 -5.590 9.313 1.00 0.00 O ATOM 557 ND2 ASN X 37 34.439 -3.410 9.738 1.00 0.00 N ATOM 0 H ASN X 37 33.766 -6.439 5.908 1.00 0.00 H new ATOM 0 HA ASN X 37 32.573 -4.573 5.982 1.00 0.00 H new ATOM 0 HB2 ASN X 37 32.448 -3.517 8.246 1.00 0.00 H new ATOM 0 HB3 ASN X 37 32.311 -5.264 8.249 1.00 0.00 H new ATOM 0 HD21 ASN X 37 35.180 -3.413 10.439 1.00 0.00 H new ATOM 0 HD22 ASN X 37 33.937 -2.547 9.531 1.00 0.00 H new ATOM 564 N TYR X 38 34.843 -3.212 5.065 1.00 0.00 N ATOM 565 CA TYR X 38 35.585 -2.073 4.532 1.00 0.00 C ATOM 566 C TYR X 38 36.772 -1.736 5.419 1.00 0.00 C ATOM 567 O TYR X 38 36.737 -0.782 6.200 1.00 0.00 O ATOM 568 CB TYR X 38 34.679 -0.853 4.340 1.00 0.00 C ATOM 569 CG TYR X 38 33.595 -1.068 3.309 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.905 -1.535 2.037 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.265 -0.799 3.600 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.921 -1.729 1.090 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.275 -0.990 2.658 1.00 0.00 C ATOM 574 CZ TYR X 38 31.607 -1.455 1.405 1.00 0.00 C ATOM 575 OH TYR X 38 30.624 -1.646 0.461 1.00 0.00 O ATOM 0 H TYR X 38 34.895 -4.043 4.476 1.00 0.00 H new ATOM 0 HA TYR X 38 35.965 -2.357 3.551 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.218 -0.598 5.294 1.00 0.00 H new ATOM 0 HB3 TYR X 38 35.289 0.000 4.043 1.00 0.00 H new ATOM 0 HD1 TYR X 38 34.933 -1.749 1.786 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.000 -0.434 4.581 1.00 0.00 H new ATOM 0 HE1 TYR X 38 33.179 -2.094 0.107 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.245 -0.776 2.902 1.00 0.00 H new ATOM 0 HH TYR X 38 29.753 -1.408 0.842 1.00 0.00 H new ATOM 585 N ASP X 39 37.828 -2.529 5.286 1.00 0.00 N ATOM 586 CA ASP X 39 39.038 -2.321 6.072 1.00 0.00 C ATOM 587 C ASP X 39 40.141 -1.739 5.212 1.00 0.00 C ATOM 588 O ASP X 39 40.566 -2.363 4.239 1.00 0.00 O ATOM 589 CB ASP X 39 39.530 -3.638 6.668 1.00 0.00 C ATOM 590 CG ASP X 39 40.222 -3.450 7.998 1.00 0.00 C ATOM 591 OD1 ASP X 39 40.936 -2.445 8.164 1.00 0.00 O ATOM 592 OD2 ASP X 39 40.058 -4.316 8.875 1.00 0.00 O ATOM 0 H ASP X 39 37.871 -3.320 4.643 1.00 0.00 H new ATOM 0 HA ASP X 39 38.791 -1.626 6.874 1.00 0.00 H new ATOM 0 HB2 ASP X 39 38.684 -4.314 6.795 1.00 0.00 H new ATOM 0 HB3 ASP X 39 40.217 -4.115 5.969 1.00 0.00 H new ATOM 597 N ILE X 40 40.711 -0.631 5.655 1.00 0.00 N ATOM 598 CA ILE X 40 41.883 -0.083 5.003 1.00 0.00 C ATOM 599 C ILE X 40 43.146 -0.654 5.627 1.00 0.00 C ATOM 600 O ILE X 40 44.231 -0.533 5.074 1.00 0.00 O ATOM 601 CB ILE X 40 41.937 1.462 5.051 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.570 2.003 6.443 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.024 2.051 3.989 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.083 2.243 6.646 1.00 0.00 C ATOM 0 H ILE X 40 40.382 -0.097 6.459 1.00 0.00 H new ATOM 0 HA ILE X 40 41.816 -0.371 3.954 1.00 0.00 H new ATOM 0 HB ILE X 40 42.963 1.766 4.845 1.00 0.00 H new ATOM 0 HG12 ILE X 40 41.919 1.299 7.198 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.104 2.939 6.609 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.070 3.139 4.032 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.346 1.713 3.004 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.000 1.724 4.168 1.00 0.00 H new ATOM 0 HD11 ILE X 40 39.910 2.624 7.653 1.00 0.00 H new ATOM 0 HD12 ILE X 40 39.729 2.972 5.917 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.542 1.306 6.515 1.00 0.00 H new ATOM 616 N GLY X 41 42.992 -1.301 6.775 1.00 0.00 N ATOM 617 CA GLY X 41 44.126 -1.900 7.446 1.00 0.00 C ATOM 618 C GLY X 41 44.811 -2.947 6.605 1.00 0.00 C ATOM 619 O GLY X 41 46.038 -3.001 6.534 1.00 0.00 O ATOM 0 H GLY X 41 42.099 -1.421 7.253 1.00 0.00 H new ATOM 0 HA2 GLY X 41 44.843 -1.121 7.705 1.00 0.00 H new ATOM 0 HA3 GLY X 41 43.794 -2.351 8.381 1.00 0.00 H new ATOM 623 N ALA X 42 44.012 -3.749 5.931 1.00 0.00 N ATOM 624 CA ALA X 42 44.535 -4.774 5.038 1.00 0.00 C ATOM 625 C ALA X 42 44.574 -4.280 3.603 1.00 0.00 C ATOM 626 O ALA X 42 45.297 -4.822 2.772 1.00 0.00 O ATOM 627 CB ALA X 42 43.712 -6.049 5.145 1.00 0.00 C ATOM 0 H ALA X 42 42.994 -3.714 5.982 1.00 0.00 H new ATOM 0 HA ALA X 42 45.557 -4.997 5.344 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.119 -6.802 4.470 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.749 -6.421 6.169 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.678 -5.838 4.873 1.00 0.00 H new ATOM 633 N ALA X 43 43.835 -3.216 3.328 1.00 0.00 N ATOM 634 CA ALA X 43 43.839 -2.615 2.000 1.00 0.00 C ATOM 635 C ALA X 43 45.172 -1.933 1.723 1.00 0.00 C ATOM 636 O ALA X 43 45.713 -2.034 0.622 1.00 0.00 O ATOM 637 CB ALA X 43 42.703 -1.616 1.861 1.00 0.00 C ATOM 0 H ALA X 43 43.227 -2.751 4.002 1.00 0.00 H new ATOM 0 HA ALA X 43 43.696 -3.410 1.268 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.723 -1.178 0.863 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.751 -2.124 2.015 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.819 -0.828 2.605 1.00 0.00 H new ATOM 643 N LEU X 44 45.677 -1.215 2.725 1.00 0.00 N ATOM 644 CA LEU X 44 46.931 -0.475 2.598 1.00 0.00 C ATOM 645 C LEU X 44 48.114 -1.395 2.333 1.00 0.00 C ATOM 646 O LEU X 44 49.089 -0.984 1.705 1.00 0.00 O ATOM 647 CB LEU X 44 47.193 0.369 3.852 1.00 0.00 C ATOM 648 CG LEU X 44 46.661 1.807 3.802 1.00 0.00 C ATOM 649 CD1 LEU X 44 45.166 1.830 3.526 1.00 0.00 C ATOM 650 CD2 LEU X 44 46.967 2.530 5.104 1.00 0.00 C ATOM 0 H LEU X 44 45.233 -1.130 3.639 1.00 0.00 H new ATOM 0 HA LEU X 44 46.825 0.186 1.738 1.00 0.00 H new ATOM 0 HB2 LEU X 44 46.746 -0.136 4.709 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.268 0.404 4.028 1.00 0.00 H new ATOM 0 HG LEU X 44 47.164 2.323 2.984 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.817 2.862 3.496 1.00 0.00 H new ATOM 0 HD12 LEU X 44 44.966 1.352 2.567 1.00 0.00 H new ATOM 0 HD13 LEU X 44 44.642 1.293 4.316 1.00 0.00 H new ATOM 0 HD21 LEU X 44 46.583 3.549 5.053 1.00 0.00 H new ATOM 0 HD22 LEU X 44 46.492 2.004 5.932 1.00 0.00 H new ATOM 0 HD23 LEU X 44 48.045 2.556 5.261 1.00 0.00 H new ATOM 662 N ASP X 45 48.017 -2.641 2.791 1.00 0.00 N ATOM 663 CA ASP X 45 49.080 -3.624 2.580 1.00 0.00 C ATOM 664 C ASP X 45 49.424 -3.776 1.097 1.00 0.00 C ATOM 665 O ASP X 45 50.585 -3.953 0.735 1.00 0.00 O ATOM 666 CB ASP X 45 48.669 -4.980 3.158 1.00 0.00 C ATOM 667 CG ASP X 45 49.718 -6.048 2.947 1.00 0.00 C ATOM 668 OD1 ASP X 45 50.841 -5.893 3.465 1.00 0.00 O ATOM 669 OD2 ASP X 45 49.419 -7.046 2.267 1.00 0.00 O ATOM 0 H ASP X 45 47.214 -2.995 3.311 1.00 0.00 H new ATOM 0 HA ASP X 45 49.969 -3.262 3.096 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.477 -4.872 4.225 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.734 -5.299 2.696 1.00 0.00 H new ATOM 674 N THR X 46 48.415 -3.758 0.242 1.00 0.00 N ATOM 675 CA THR X 46 48.634 -3.954 -1.183 1.00 0.00 C ATOM 676 C THR X 46 48.743 -2.633 -1.951 1.00 0.00 C ATOM 677 O THR X 46 49.374 -2.582 -3.007 1.00 0.00 O ATOM 678 CB THR X 46 47.523 -4.819 -1.757 1.00 0.00 C ATOM 679 OG1 THR X 46 46.303 -4.548 -1.090 1.00 0.00 O ATOM 680 CG2 THR X 46 47.797 -6.301 -1.639 1.00 0.00 C ATOM 0 H THR X 46 47.441 -3.611 0.507 1.00 0.00 H new ATOM 0 HA THR X 46 49.592 -4.460 -1.302 1.00 0.00 H new ATOM 0 HB THR X 46 47.465 -4.567 -2.816 1.00 0.00 H new ATOM 0 HG1 THR X 46 45.673 -4.134 -1.716 1.00 0.00 H new ATOM 0 HG21 THR X 46 46.965 -6.860 -2.068 1.00 0.00 H new ATOM 0 HG22 THR X 46 48.713 -6.545 -2.176 1.00 0.00 H new ATOM 0 HG23 THR X 46 47.910 -6.568 -0.588 1.00 0.00 H new ATOM 688 N ILE X 47 48.160 -1.557 -1.420 1.00 0.00 N ATOM 689 CA ILE X 47 48.246 -0.250 -2.079 1.00 0.00 C ATOM 690 C ILE X 47 49.551 0.478 -1.755 1.00 0.00 C ATOM 691 O ILE X 47 49.556 1.700 -1.591 1.00 0.00 O ATOM 692 CB ILE X 47 47.039 0.679 -1.810 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.685 0.729 -0.331 1.00 0.00 C ATOM 694 CG2 ILE X 47 45.836 0.245 -2.636 1.00 0.00 C ATOM 695 CD1 ILE X 47 45.484 1.597 -0.029 1.00 0.00 C ATOM 0 H ILE X 47 47.630 -1.561 -0.548 1.00 0.00 H new ATOM 0 HA ILE X 47 48.228 -0.486 -3.143 1.00 0.00 H new ATOM 0 HB ILE X 47 47.325 1.686 -2.112 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.490 -0.283 0.023 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.543 1.102 0.228 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.997 0.910 -2.434 1.00 0.00 H new ATOM 0 HG22 ILE X 47 46.087 0.290 -3.696 1.00 0.00 H new ATOM 0 HG23 ILE X 47 45.562 -0.776 -2.371 1.00 0.00 H new ATOM 0 HD11 ILE X 47 45.288 1.587 1.043 1.00 0.00 H new ATOM 0 HD12 ILE X 47 45.683 2.619 -0.352 1.00 0.00 H new ATOM 0 HD13 ILE X 47 44.614 1.212 -0.560 1.00 0.00 H new ATOM 707 N GLN X 48 50.658 -0.277 -1.815 1.00 0.00 N ATOM 708 CA GLN X 48 52.030 0.256 -1.715 1.00 0.00 C ATOM 709 C GLN X 48 52.487 0.475 -0.269 1.00 0.00 C ATOM 710 O GLN X 48 53.434 1.229 -0.024 1.00 0.00 O ATOM 711 CB GLN X 48 52.186 1.556 -2.528 1.00 0.00 C ATOM 712 CG GLN X 48 51.736 1.437 -3.984 1.00 0.00 C ATOM 713 CD GLN X 48 50.614 2.402 -4.325 1.00 0.00 C ATOM 714 OE1 GLN X 48 50.778 3.620 -4.231 1.00 0.00 O ATOM 715 NE2 GLN X 48 49.469 1.858 -4.726 1.00 0.00 N ATOM 0 H GLN X 48 50.628 -1.289 -1.936 1.00 0.00 H new ATOM 0 HA GLN X 48 52.679 -0.509 -2.141 1.00 0.00 H new ATOM 0 HB2 GLN X 48 51.611 2.346 -2.044 1.00 0.00 H new ATOM 0 HB3 GLN X 48 53.232 1.863 -2.506 1.00 0.00 H new ATOM 0 HG2 GLN X 48 52.586 1.626 -4.640 1.00 0.00 H new ATOM 0 HG3 GLN X 48 51.405 0.417 -4.177 1.00 0.00 H new ATOM 0 HE21 GLN X 48 49.380 0.844 -4.788 1.00 0.00 H new ATOM 0 HE22 GLN X 48 48.679 2.455 -4.971 1.00 0.00 H new ATOM 724 N TYR X 49 51.904 -0.271 0.669 1.00 0.00 N ATOM 725 CA TYR X 49 52.351 -0.238 2.067 1.00 0.00 C ATOM 726 C TYR X 49 52.299 -1.638 2.674 1.00 0.00 C ATOM 727 O TYR X 49 51.483 -1.906 3.553 1.00 0.00 O ATOM 728 CB TYR X 49 51.476 0.706 2.901 1.00 0.00 C ATOM 729 CG TYR X 49 51.428 2.122 2.379 1.00 0.00 C ATOM 730 CD1 TYR X 49 52.547 2.945 2.432 1.00 0.00 C ATOM 731 CD2 TYR X 49 50.265 2.631 1.820 1.00 0.00 C ATOM 732 CE1 TYR X 49 52.505 4.236 1.941 1.00 0.00 C ATOM 733 CE2 TYR X 49 50.216 3.919 1.329 1.00 0.00 C ATOM 734 CZ TYR X 49 51.336 4.717 1.391 1.00 0.00 C ATOM 735 OH TYR X 49 51.287 5.998 0.895 1.00 0.00 O ATOM 0 H TYR X 49 51.124 -0.904 0.490 1.00 0.00 H new ATOM 0 HA TYR X 49 53.378 0.128 2.079 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.462 0.308 2.936 1.00 0.00 H new ATOM 0 HB3 TYR X 49 51.849 0.720 3.925 1.00 0.00 H new ATOM 0 HD1 TYR X 49 53.463 2.570 2.863 1.00 0.00 H new ATOM 0 HD2 TYR X 49 49.384 2.009 1.768 1.00 0.00 H new ATOM 0 HE1 TYR X 49 53.382 4.864 1.988 1.00 0.00 H new ATOM 0 HE2 TYR X 49 49.302 4.300 0.897 1.00 0.00 H new ATOM 0 HH TYR X 49 52.173 6.255 0.565 1.00 0.00 H new