USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 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 : amide:sc= -0.967! K(o=0.16!,f=1.1) USER MOD Set 1.2: X 38 TYR OH : rot 47:sc= 1.13 USER MOD Set 2.1: X 16 GLN : amide:sc= -2.14! C(o=-7.1!,f=-11!) USER MOD Set 2.2: X 17 MET CE :methyl -134:sc= -4.93! (180deg=-8.93!) USER MOD Set 3.1: X 15 SER OG : rot 180:sc= 0 USER MOD Set 3.2: X 19 SER OG : rot 82:sc= 0.338 USER MOD Single : X 13 SER OG : rot -141:sc= 1.11 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 180:sc=-0.00415 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0 USER MOD Single : X 35 THR OG1 : rot -5:sc= 0.667 USER MOD Single : X 36 LYS NZ :NH3+ 163:sc= -0.0649 (180deg=-0.393) USER MOD Single : X 37 ASN : amide:sc= -1.57 K(o=-1.6,f=-0.6) USER MOD Single : X 46 THR OG1 : rot 162:sc= 0.00425 USER MOD Single : X 48 GLN : amide:sc= -3.76! K(o=-3.8!,f=-0.43) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.413 7.457 -0.948 1.00 0.00 N ATOM 65 CA ALA X 6 29.875 8.374 0.055 1.00 0.00 C ATOM 66 C ALA X 6 28.980 7.622 1.019 1.00 0.00 C ATOM 67 O ALA X 6 28.276 8.218 1.834 1.00 0.00 O ATOM 68 CB ALA X 6 29.097 9.501 -0.602 1.00 0.00 C ATOM 0 HA ALA X 6 30.711 8.808 0.604 1.00 0.00 H new ATOM 0 HB1 ALA X 6 28.707 10.170 0.165 1.00 0.00 H new ATOM 0 HB2 ALA X 6 29.756 10.058 -1.268 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.269 9.085 -1.176 1.00 0.00 H new ATOM 74 N ASP X 7 29.103 6.310 0.981 1.00 0.00 N ATOM 75 CA ASP X 7 28.406 5.442 1.907 1.00 0.00 C ATOM 76 C ASP X 7 29.062 5.621 3.258 1.00 0.00 C ATOM 77 O ASP X 7 30.276 5.721 3.305 1.00 0.00 O ATOM 78 CB ASP X 7 28.543 3.983 1.431 1.00 0.00 C ATOM 79 CG ASP X 7 27.540 3.025 2.044 1.00 0.00 C ATOM 80 OD1 ASP X 7 26.569 3.481 2.663 1.00 0.00 O ATOM 81 OD2 ASP X 7 27.718 1.802 1.880 1.00 0.00 O ATOM 0 H ASP X 7 29.689 5.817 0.307 1.00 0.00 H new ATOM 0 HA ASP X 7 27.345 5.684 1.965 1.00 0.00 H new ATOM 0 HB2 ASP X 7 28.436 3.956 0.347 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.549 3.632 1.661 1.00 0.00 H new ATOM 86 N PRO X 8 28.296 5.732 4.359 1.00 0.00 N ATOM 87 CA PRO X 8 28.840 5.955 5.708 1.00 0.00 C ATOM 88 C PRO X 8 30.134 5.175 5.974 1.00 0.00 C ATOM 89 O PRO X 8 31.009 5.630 6.713 1.00 0.00 O ATOM 90 CB PRO X 8 27.719 5.434 6.600 1.00 0.00 C ATOM 91 CG PRO X 8 26.463 5.709 5.839 1.00 0.00 C ATOM 92 CD PRO X 8 26.827 5.718 4.371 1.00 0.00 C ATOM 0 HA PRO X 8 29.112 6.998 5.873 1.00 0.00 H new ATOM 0 HB2 PRO X 8 27.835 4.369 6.799 1.00 0.00 H new ATOM 0 HB3 PRO X 8 27.715 5.940 7.565 1.00 0.00 H new ATOM 0 HG2 PRO X 8 25.712 4.946 6.045 1.00 0.00 H new ATOM 0 HG3 PRO X 8 26.034 6.666 6.136 1.00 0.00 H new ATOM 0 HD2 PRO X 8 26.434 4.840 3.859 1.00 0.00 H new ATOM 0 HD3 PRO X 8 26.417 6.592 3.865 1.00 0.00 H new ATOM 100 N ARG X 9 30.269 4.040 5.298 1.00 0.00 N ATOM 101 CA ARG X 9 31.467 3.218 5.367 1.00 0.00 C ATOM 102 C ARG X 9 32.491 3.605 4.292 1.00 0.00 C ATOM 103 O ARG X 9 33.679 3.709 4.573 1.00 0.00 O ATOM 104 CB ARG X 9 31.075 1.755 5.188 1.00 0.00 C ATOM 105 CG ARG X 9 30.084 1.267 6.237 1.00 0.00 C ATOM 106 CD ARG X 9 30.679 1.328 7.640 1.00 0.00 C ATOM 107 NE ARG X 9 31.638 0.247 7.884 1.00 0.00 N ATOM 108 CZ ARG X 9 32.468 0.211 8.931 1.00 0.00 C ATOM 109 NH1 ARG X 9 32.488 1.214 9.795 1.00 0.00 N ATOM 110 NH2 ARG X 9 33.270 -0.831 9.110 1.00 0.00 N ATOM 0 H ARG X 9 29.546 3.664 4.684 1.00 0.00 H new ATOM 0 HA ARG X 9 31.932 3.378 6.340 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.641 1.620 4.197 1.00 0.00 H new ATOM 0 HB3 ARG X 9 31.972 1.137 5.230 1.00 0.00 H new ATOM 0 HG2 ARG X 9 29.181 1.876 6.197 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.788 0.243 6.011 1.00 0.00 H new ATOM 0 HD2 ARG X 9 31.174 2.289 7.781 1.00 0.00 H new ATOM 0 HD3 ARG X 9 29.877 1.272 8.376 1.00 0.00 H new ATOM 0 HE ARG X 9 31.674 -0.523 7.216 1.00 0.00 H new ATOM 0 HH11 ARG X 9 31.870 2.014 9.662 1.00 0.00 H new ATOM 0 HH12 ARG X 9 33.121 1.186 10.594 1.00 0.00 H new ATOM 0 HH21 ARG X 9 33.254 -1.607 8.448 1.00 0.00 H new ATOM 0 HH22 ARG X 9 33.903 -0.856 9.910 1.00 0.00 H new ATOM 124 N LEU X 10 32.040 3.690 3.041 1.00 0.00 N ATOM 125 CA LEU X 10 32.921 3.906 1.904 1.00 0.00 C ATOM 126 C LEU X 10 33.339 5.363 1.755 1.00 0.00 C ATOM 127 O LEU X 10 34.339 5.646 1.115 1.00 0.00 O ATOM 128 CB LEU X 10 32.237 3.416 0.627 1.00 0.00 C ATOM 129 CG LEU X 10 31.967 1.909 0.589 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.166 1.535 -0.644 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.278 1.139 0.621 1.00 0.00 C ATOM 0 H LEU X 10 31.054 3.611 2.792 1.00 0.00 H new ATOM 0 HA LEU X 10 33.832 3.335 2.081 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.291 3.945 0.511 1.00 0.00 H new ATOM 0 HB3 LEU X 10 32.858 3.683 -0.228 1.00 0.00 H new ATOM 0 HG LEU X 10 31.381 1.644 1.469 1.00 0.00 H new ATOM 0 HD11 LEU X 10 30.987 0.460 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.212 2.062 -0.632 1.00 0.00 H new ATOM 0 HD13 LEU X 10 31.723 1.814 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.072 0.069 0.594 1.00 0.00 H new ATOM 0 HD22 LEU X 10 33.883 1.414 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU X 10 33.820 1.381 1.535 1.00 0.00 H new ATOM 143 N ILE X 11 32.652 6.273 2.426 1.00 0.00 N ATOM 144 CA ILE X 11 33.075 7.667 2.433 1.00 0.00 C ATOM 145 C ILE X 11 34.368 7.788 3.236 1.00 0.00 C ATOM 146 O ILE X 11 35.218 8.632 2.960 1.00 0.00 O ATOM 147 CB ILE X 11 31.984 8.602 3.015 1.00 0.00 C ATOM 148 CG1 ILE X 11 32.394 10.069 2.872 1.00 0.00 C ATOM 149 CG2 ILE X 11 31.700 8.277 4.474 1.00 0.00 C ATOM 150 CD1 ILE X 11 31.367 11.036 3.417 1.00 0.00 C ATOM 0 H ILE X 11 31.810 6.077 2.967 1.00 0.00 H new ATOM 0 HA ILE X 11 33.244 7.982 1.403 1.00 0.00 H new ATOM 0 HB ILE X 11 31.070 8.437 2.445 1.00 0.00 H new ATOM 0 HG12 ILE X 11 33.340 10.226 3.389 1.00 0.00 H new ATOM 0 HG13 ILE X 11 32.566 10.289 1.818 1.00 0.00 H new ATOM 0 HG21 ILE X 11 30.931 8.950 4.854 1.00 0.00 H new ATOM 0 HG22 ILE X 11 31.354 7.247 4.557 1.00 0.00 H new ATOM 0 HG23 ILE X 11 32.611 8.402 5.059 1.00 0.00 H new ATOM 0 HD11 ILE X 11 31.722 12.058 3.283 1.00 0.00 H new ATOM 0 HD12 ILE X 11 30.426 10.906 2.883 1.00 0.00 H new ATOM 0 HD13 ILE X 11 31.212 10.842 4.478 1.00 0.00 H new ATOM 162 N GLU X 12 34.546 6.852 4.157 1.00 0.00 N ATOM 163 CA GLU X 12 35.780 6.751 4.925 1.00 0.00 C ATOM 164 C GLU X 12 36.741 5.734 4.311 1.00 0.00 C ATOM 165 O GLU X 12 37.954 5.919 4.354 1.00 0.00 O ATOM 166 CB GLU X 12 35.486 6.362 6.374 1.00 0.00 C ATOM 167 CG GLU X 12 34.673 7.391 7.143 1.00 0.00 C ATOM 168 CD GLU X 12 34.528 7.025 8.602 1.00 0.00 C ATOM 169 OE1 GLU X 12 35.564 6.833 9.268 1.00 0.00 O ATOM 170 OE2 GLU X 12 33.383 6.929 9.085 1.00 0.00 O ATOM 0 H GLU X 12 33.847 6.147 4.392 1.00 0.00 H new ATOM 0 HA GLU X 12 36.253 7.733 4.903 1.00 0.00 H new ATOM 0 HB2 GLU X 12 34.950 5.413 6.382 1.00 0.00 H new ATOM 0 HB3 GLU X 12 36.430 6.200 6.894 1.00 0.00 H new ATOM 0 HG2 GLU X 12 35.152 8.367 7.060 1.00 0.00 H new ATOM 0 HG3 GLU X 12 33.685 7.482 6.692 1.00 0.00 H new ATOM 177 N SER X 13 36.212 4.568 3.952 1.00 0.00 N ATOM 178 CA SER X 13 37.058 3.437 3.584 1.00 0.00 C ATOM 179 C SER X 13 37.402 3.385 2.093 1.00 0.00 C ATOM 180 O SER X 13 38.488 2.951 1.739 1.00 0.00 O ATOM 181 CB SER X 13 36.389 2.127 3.995 1.00 0.00 C ATOM 182 OG SER X 13 36.055 2.135 5.373 1.00 0.00 O ATOM 0 H SER X 13 35.210 4.382 3.908 1.00 0.00 H new ATOM 0 HA SER X 13 37.997 3.575 4.120 1.00 0.00 H new ATOM 0 HB2 SER X 13 35.489 1.973 3.400 1.00 0.00 H new ATOM 0 HB3 SER X 13 37.057 1.292 3.784 1.00 0.00 H new ATOM 0 HG SER X 13 36.225 1.249 5.756 1.00 0.00 H new ATOM 188 N LEU X 14 36.490 3.805 1.220 1.00 0.00 N ATOM 189 CA LEU X 14 36.757 3.773 -0.211 1.00 0.00 C ATOM 190 C LEU X 14 37.250 5.131 -0.650 1.00 0.00 C ATOM 191 O LEU X 14 38.146 5.256 -1.485 1.00 0.00 O ATOM 192 CB LEU X 14 35.493 3.370 -0.989 1.00 0.00 C ATOM 193 CG LEU X 14 35.694 3.042 -2.473 1.00 0.00 C ATOM 194 CD1 LEU X 14 34.672 2.016 -2.930 1.00 0.00 C ATOM 195 CD2 LEU X 14 35.590 4.296 -3.328 1.00 0.00 C ATOM 0 H LEU X 14 35.571 4.167 1.476 1.00 0.00 H new ATOM 0 HA LEU X 14 37.524 3.028 -0.421 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.052 2.501 -0.502 1.00 0.00 H new ATOM 0 HB3 LEU X 14 34.768 4.181 -0.911 1.00 0.00 H new ATOM 0 HG LEU X 14 36.694 2.626 -2.593 1.00 0.00 H new ATOM 0 HD11 LEU X 14 34.827 1.793 -3.986 1.00 0.00 H new ATOM 0 HD12 LEU X 14 34.787 1.103 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU X 14 33.668 2.414 -2.787 1.00 0.00 H new ATOM 0 HD21 LEU X 14 35.736 4.035 -4.376 1.00 0.00 H new ATOM 0 HD22 LEU X 14 34.604 4.743 -3.200 1.00 0.00 H new ATOM 0 HD23 LEU X 14 36.355 5.010 -3.022 1.00 0.00 H new ATOM 207 N SER X 15 36.605 6.152 -0.116 1.00 0.00 N ATOM 208 CA SER X 15 36.915 7.514 -0.486 1.00 0.00 C ATOM 209 C SER X 15 38.268 7.944 0.072 1.00 0.00 C ATOM 210 O SER X 15 38.855 8.911 -0.408 1.00 0.00 O ATOM 211 CB SER X 15 35.812 8.467 -0.022 1.00 0.00 C ATOM 212 OG SER X 15 35.948 9.749 -0.622 1.00 0.00 O ATOM 0 H SER X 15 35.862 6.060 0.577 1.00 0.00 H new ATOM 0 HA SER X 15 36.972 7.558 -1.574 1.00 0.00 H new ATOM 0 HB2 SER X 15 34.838 8.048 -0.273 1.00 0.00 H new ATOM 0 HB3 SER X 15 35.847 8.566 1.063 1.00 0.00 H new ATOM 0 HG SER X 15 35.229 10.335 -0.307 1.00 0.00 H new ATOM 218 N GLN X 16 38.786 7.190 1.044 1.00 0.00 N ATOM 219 CA GLN X 16 40.104 7.471 1.607 1.00 0.00 C ATOM 220 C GLN X 16 41.159 7.452 0.511 1.00 0.00 C ATOM 221 O GLN X 16 41.859 8.438 0.295 1.00 0.00 O ATOM 222 CB GLN X 16 40.457 6.449 2.699 1.00 0.00 C ATOM 223 CG GLN X 16 41.800 6.696 3.383 1.00 0.00 C ATOM 224 CD GLN X 16 42.961 5.996 2.693 1.00 0.00 C ATOM 225 OE1 GLN X 16 43.027 4.770 2.664 1.00 0.00 O ATOM 226 NE2 GLN X 16 43.879 6.768 2.124 1.00 0.00 N ATOM 0 H GLN X 16 38.314 6.384 1.455 1.00 0.00 H new ATOM 0 HA GLN X 16 40.080 8.463 2.058 1.00 0.00 H new ATOM 0 HB2 GLN X 16 39.671 6.457 3.454 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.465 5.452 2.258 1.00 0.00 H new ATOM 0 HG2 GLN X 16 41.995 7.768 3.410 1.00 0.00 H new ATOM 0 HG3 GLN X 16 41.742 6.356 4.417 1.00 0.00 H new ATOM 0 HE21 GLN X 16 43.791 7.783 2.169 1.00 0.00 H new ATOM 0 HE22 GLN X 16 44.673 6.346 1.642 1.00 0.00 H new ATOM 235 N MET X 17 41.277 6.324 -0.172 1.00 0.00 N ATOM 236 CA MET X 17 42.262 6.188 -1.231 1.00 0.00 C ATOM 237 C MET X 17 41.744 6.770 -2.539 1.00 0.00 C ATOM 238 O MET X 17 42.536 7.107 -3.420 1.00 0.00 O ATOM 239 CB MET X 17 42.668 4.722 -1.431 1.00 0.00 C ATOM 240 CG MET X 17 41.536 3.795 -1.841 1.00 0.00 C ATOM 241 SD MET X 17 40.398 3.451 -0.493 1.00 0.00 S ATOM 242 CE MET X 17 41.530 2.843 0.755 1.00 0.00 C ATOM 0 H MET X 17 40.706 5.494 -0.013 1.00 0.00 H new ATOM 0 HA MET X 17 43.145 6.750 -0.926 1.00 0.00 H new ATOM 0 HB2 MET X 17 43.448 4.677 -2.191 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.104 4.351 -0.503 1.00 0.00 H new ATOM 0 HG2 MET X 17 40.987 4.243 -2.669 1.00 0.00 H new ATOM 0 HG3 MET X 17 41.954 2.857 -2.206 1.00 0.00 H new ATOM 0 HE1 MET X 17 41.123 1.938 1.206 1.00 0.00 H new ATOM 0 HE2 MET X 17 42.492 2.618 0.295 1.00 0.00 H new ATOM 0 HE3 MET X 17 41.665 3.603 1.525 1.00 0.00 H new ATOM 252 N LEU X 18 40.421 6.878 -2.676 1.00 0.00 N ATOM 253 CA LEU X 18 39.834 7.412 -3.901 1.00 0.00 C ATOM 254 C LEU X 18 40.185 8.887 -4.071 1.00 0.00 C ATOM 255 O LEU X 18 40.320 9.378 -5.194 1.00 0.00 O ATOM 256 CB LEU X 18 38.314 7.243 -3.895 1.00 0.00 C ATOM 257 CG LEU X 18 37.625 7.562 -5.222 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.036 6.560 -6.290 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.116 7.575 -5.049 1.00 0.00 C ATOM 0 H LEU X 18 39.745 6.606 -1.962 1.00 0.00 H new ATOM 0 HA LEU X 18 40.248 6.851 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.079 6.215 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU X 18 37.895 7.886 -3.121 1.00 0.00 H new ATOM 0 HG LEU X 18 37.940 8.554 -5.545 1.00 0.00 H new ATOM 0 HD11 LEU X 18 37.536 6.802 -7.228 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.116 6.603 -6.433 1.00 0.00 H new ATOM 0 HD13 LEU X 18 37.751 5.556 -5.976 1.00 0.00 H new ATOM 0 HD21 LEU X 18 35.642 7.804 -6.004 1.00 0.00 H new ATOM 0 HD22 LEU X 18 35.781 6.597 -4.703 1.00 0.00 H new ATOM 0 HD23 LEU X 18 35.840 8.333 -4.316 1.00 0.00 H new ATOM 271 N SER X 19 40.266 9.602 -2.960 1.00 0.00 N ATOM 272 CA SER X 19 40.526 11.033 -2.999 1.00 0.00 C ATOM 273 C SER X 19 42.001 11.343 -2.741 1.00 0.00 C ATOM 274 O SER X 19 42.540 12.308 -3.283 1.00 0.00 O ATOM 275 CB SER X 19 39.646 11.743 -1.970 1.00 0.00 C ATOM 276 OG SER X 19 38.294 11.318 -2.086 1.00 0.00 O ATOM 0 H SER X 19 40.156 9.216 -2.022 1.00 0.00 H new ATOM 0 HA SER X 19 40.284 11.397 -3.998 1.00 0.00 H new ATOM 0 HB2 SER X 19 40.013 11.535 -0.965 1.00 0.00 H new ATOM 0 HB3 SER X 19 39.707 12.822 -2.114 1.00 0.00 H new ATOM 0 HG SER X 19 38.175 10.471 -1.607 1.00 0.00 H new ATOM 282 N MET X 20 42.631 10.566 -1.858 1.00 0.00 N ATOM 283 CA MET X 20 44.019 10.820 -1.471 1.00 0.00 C ATOM 284 C MET X 20 44.989 10.555 -2.622 1.00 0.00 C ATOM 285 O MET X 20 46.012 11.226 -2.744 1.00 0.00 O ATOM 286 CB MET X 20 44.402 9.964 -0.260 1.00 0.00 C ATOM 287 CG MET X 20 45.751 10.322 0.345 1.00 0.00 C ATOM 288 SD MET X 20 46.165 9.302 1.773 1.00 0.00 S ATOM 289 CE MET X 20 47.746 10.002 2.239 1.00 0.00 C ATOM 0 H MET X 20 42.205 9.760 -1.400 1.00 0.00 H new ATOM 0 HA MET X 20 44.093 11.875 -1.207 1.00 0.00 H new ATOM 0 HB2 MET X 20 43.632 10.069 0.505 1.00 0.00 H new ATOM 0 HB3 MET X 20 44.415 8.916 -0.558 1.00 0.00 H new ATOM 0 HG2 MET X 20 46.526 10.210 -0.413 1.00 0.00 H new ATOM 0 HG3 MET X 20 45.745 11.371 0.642 1.00 0.00 H new ATOM 0 HE1 MET X 20 48.134 9.476 3.111 1.00 0.00 H new ATOM 0 HE2 MET X 20 48.448 9.899 1.411 1.00 0.00 H new ATOM 0 HE3 MET X 20 47.620 11.058 2.479 1.00 0.00 H new ATOM 299 N GLY X 21 44.659 9.601 -3.482 1.00 0.00 N ATOM 300 CA GLY X 21 45.520 9.318 -4.615 1.00 0.00 C ATOM 301 C GLY X 21 46.139 7.944 -4.562 1.00 0.00 C ATOM 302 O GLY X 21 47.296 7.762 -4.945 1.00 0.00 O ATOM 0 H GLY X 21 43.821 9.023 -3.418 1.00 0.00 H new ATOM 0 HA2 GLY X 21 44.943 9.414 -5.535 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.313 10.065 -4.656 1.00 0.00 H new ATOM 306 N PHE X 22 45.317 6.952 -4.268 1.00 0.00 N ATOM 307 CA PHE X 22 45.730 5.568 -4.376 1.00 0.00 C ATOM 308 C PHE X 22 44.957 4.934 -5.511 1.00 0.00 C ATOM 309 O PHE X 22 44.235 5.624 -6.229 1.00 0.00 O ATOM 310 CB PHE X 22 45.493 4.803 -3.072 1.00 0.00 C ATOM 311 CG PHE X 22 46.544 5.016 -2.020 1.00 0.00 C ATOM 312 CD1 PHE X 22 47.642 5.828 -2.258 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.438 4.385 -0.791 1.00 0.00 C ATOM 314 CE1 PHE X 22 48.609 6.009 -1.289 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.404 4.559 0.178 1.00 0.00 C ATOM 316 CZ PHE X 22 48.491 5.373 -0.069 1.00 0.00 C ATOM 0 H PHE X 22 44.356 7.082 -3.952 1.00 0.00 H new ATOM 0 HA PHE X 22 46.801 5.527 -4.575 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.526 5.097 -2.665 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.434 3.738 -3.297 1.00 0.00 H new ATOM 0 HD1 PHE X 22 47.742 6.325 -3.212 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.589 3.749 -0.589 1.00 0.00 H new ATOM 0 HE1 PHE X 22 49.457 6.648 -1.485 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.310 4.058 1.130 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.247 5.512 0.690 1.00 0.00 H new ATOM 326 N SER X 23 45.108 3.642 -5.701 1.00 0.00 N ATOM 327 CA SER X 23 44.405 2.989 -6.787 1.00 0.00 C ATOM 328 C SER X 23 43.974 1.578 -6.402 1.00 0.00 C ATOM 329 O SER X 23 43.872 1.252 -5.218 1.00 0.00 O ATOM 330 CB SER X 23 45.281 2.963 -8.043 1.00 0.00 C ATOM 331 OG SER X 23 45.637 4.280 -8.444 1.00 0.00 O ATOM 0 H SER X 23 45.697 3.033 -5.133 1.00 0.00 H new ATOM 0 HA SER X 23 43.502 3.562 -6.999 1.00 0.00 H new ATOM 0 HB2 SER X 23 46.183 2.382 -7.850 1.00 0.00 H new ATOM 0 HB3 SER X 23 44.748 2.464 -8.852 1.00 0.00 H new ATOM 0 HG SER X 23 46.197 4.237 -9.247 1.00 0.00 H new ATOM 337 N ASP X 24 43.678 0.765 -7.407 1.00 0.00 N ATOM 338 CA ASP X 24 43.210 -0.596 -7.184 1.00 0.00 C ATOM 339 C ASP X 24 44.223 -1.603 -7.724 1.00 0.00 C ATOM 340 O ASP X 24 44.562 -1.561 -8.905 1.00 0.00 O ATOM 341 CB ASP X 24 41.853 -0.790 -7.870 1.00 0.00 C ATOM 342 CG ASP X 24 41.116 -2.012 -7.379 1.00 0.00 C ATOM 343 OD1 ASP X 24 41.714 -3.097 -7.367 1.00 0.00 O ATOM 344 OD2 ASP X 24 39.937 -1.884 -7.002 1.00 0.00 O ATOM 0 H ASP X 24 43.754 1.027 -8.390 1.00 0.00 H new ATOM 0 HA ASP X 24 43.098 -0.763 -6.113 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.236 0.093 -7.700 1.00 0.00 H new ATOM 0 HB3 ASP X 24 42.004 -0.871 -8.946 1.00 0.00 H new ATOM 349 N GLU X 25 44.731 -2.482 -6.851 1.00 0.00 N ATOM 350 CA GLU X 25 45.740 -3.465 -7.262 1.00 0.00 C ATOM 351 C GLU X 25 45.217 -4.420 -8.341 1.00 0.00 C ATOM 352 O GLU X 25 45.998 -4.965 -9.122 1.00 0.00 O ATOM 353 CB GLU X 25 46.251 -4.276 -6.065 1.00 0.00 C ATOM 354 CG GLU X 25 45.173 -5.067 -5.337 1.00 0.00 C ATOM 355 CD GLU X 25 45.736 -6.271 -4.618 1.00 0.00 C ATOM 356 OE1 GLU X 25 46.319 -7.140 -5.293 1.00 0.00 O ATOM 357 OE2 GLU X 25 45.591 -6.357 -3.386 1.00 0.00 O ATOM 0 H GLU X 25 44.464 -2.533 -5.868 1.00 0.00 H new ATOM 0 HA GLU X 25 46.566 -2.893 -7.685 1.00 0.00 H new ATOM 0 HB2 GLU X 25 47.020 -4.966 -6.411 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.727 -3.597 -5.358 1.00 0.00 H new ATOM 0 HG2 GLU X 25 44.672 -4.419 -4.619 1.00 0.00 H new ATOM 0 HG3 GLU X 25 44.418 -5.393 -6.053 1.00 0.00 H new ATOM 364 N GLY X 26 43.909 -4.607 -8.396 1.00 0.00 N ATOM 365 CA GLY X 26 43.333 -5.481 -9.407 1.00 0.00 C ATOM 366 C GLY X 26 42.067 -6.187 -8.953 1.00 0.00 C ATOM 367 O GLY X 26 41.772 -7.294 -9.404 1.00 0.00 O ATOM 0 H GLY X 26 43.235 -4.174 -7.765 1.00 0.00 H new ATOM 0 HA2 GLY X 26 43.112 -4.894 -10.299 1.00 0.00 H new ATOM 0 HA3 GLY X 26 44.073 -6.229 -9.693 1.00 0.00 H new ATOM 371 N GLY X 27 41.305 -5.544 -8.083 1.00 0.00 N ATOM 372 CA GLY X 27 40.066 -6.119 -7.610 1.00 0.00 C ATOM 373 C GLY X 27 40.014 -6.168 -6.103 1.00 0.00 C ATOM 374 O GLY X 27 39.473 -7.107 -5.530 1.00 0.00 O ATOM 0 H GLY X 27 41.525 -4.627 -7.694 1.00 0.00 H new ATOM 0 HA2 GLY X 27 39.226 -5.533 -7.984 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.956 -7.127 -8.011 1.00 0.00 H new ATOM 378 N TRP X 28 40.614 -5.175 -5.458 1.00 0.00 N ATOM 379 CA TRP X 28 40.661 -5.136 -4.003 1.00 0.00 C ATOM 380 C TRP X 28 39.560 -4.236 -3.444 1.00 0.00 C ATOM 381 O TRP X 28 39.111 -4.424 -2.327 1.00 0.00 O ATOM 382 CB TRP X 28 42.026 -4.630 -3.501 1.00 0.00 C ATOM 383 CG TRP X 28 42.104 -3.134 -3.456 1.00 0.00 C ATOM 384 CD1 TRP X 28 42.307 -2.287 -4.501 1.00 0.00 C ATOM 385 CD2 TRP X 28 41.881 -2.308 -2.310 1.00 0.00 C ATOM 386 NE1 TRP X 28 42.243 -0.982 -4.070 1.00 0.00 N ATOM 387 CE2 TRP X 28 41.988 -0.972 -2.730 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.614 -2.572 -0.971 1.00 0.00 C ATOM 389 CZ2 TRP X 28 41.829 0.095 -1.858 1.00 0.00 C ATOM 390 CZ3 TRP X 28 41.453 -1.515 -0.107 1.00 0.00 C ATOM 391 CH2 TRP X 28 41.562 -0.194 -0.553 1.00 0.00 C ATOM 0 H TRP X 28 41.073 -4.389 -5.918 1.00 0.00 H new ATOM 0 HA TRP X 28 40.508 -6.156 -3.651 1.00 0.00 H new ATOM 0 HB2 TRP X 28 42.214 -5.030 -2.505 1.00 0.00 H new ATOM 0 HB3 TRP X 28 42.813 -5.012 -4.152 1.00 0.00 H new ATOM 0 HD1 TRP X 28 42.491 -2.594 -5.520 1.00 0.00 H new ATOM 0 HE1 TRP X 28 42.366 -0.157 -4.657 1.00 0.00 H new ATOM 0 HE3 TRP X 28 41.535 -3.589 -0.616 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 41.914 1.116 -2.200 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.239 -1.708 0.934 1.00 0.00 H new ATOM 0 HH2 TRP X 28 41.432 0.614 0.151 1.00 0.00 H new ATOM 402 N LEU X 29 39.329 -3.113 -4.109 1.00 0.00 N ATOM 403 CA LEU X 29 38.524 -2.055 -3.516 1.00 0.00 C ATOM 404 C LEU X 29 37.057 -2.472 -3.420 1.00 0.00 C ATOM 405 O LEU X 29 36.326 -2.016 -2.542 1.00 0.00 O ATOM 406 CB LEU X 29 38.729 -0.758 -4.311 1.00 0.00 C ATOM 407 CG LEU X 29 37.950 0.462 -3.822 1.00 0.00 C ATOM 408 CD1 LEU X 29 38.483 0.934 -2.478 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.027 1.582 -4.847 1.00 0.00 C ATOM 0 H LEU X 29 39.681 -2.912 -5.045 1.00 0.00 H new ATOM 0 HA LEU X 29 38.849 -1.871 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU X 29 39.791 -0.513 -4.300 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.456 -0.946 -5.349 1.00 0.00 H new ATOM 0 HG LEU X 29 36.906 0.177 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU X 29 37.915 1.804 -2.147 1.00 0.00 H new ATOM 0 HD12 LEU X 29 38.382 0.134 -1.745 1.00 0.00 H new ATOM 0 HD13 LEU X 29 39.534 1.204 -2.578 1.00 0.00 H new ATOM 0 HD21 LEU X 29 37.468 2.445 -4.486 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.069 1.863 -5.001 1.00 0.00 H new ATOM 0 HD23 LEU X 29 37.600 1.242 -5.790 1.00 0.00 H new ATOM 421 N THR X 30 36.691 -3.475 -4.204 1.00 0.00 N ATOM 422 CA THR X 30 35.385 -4.104 -4.076 1.00 0.00 C ATOM 423 C THR X 30 35.460 -5.351 -3.182 1.00 0.00 C ATOM 424 O THR X 30 34.465 -5.765 -2.593 1.00 0.00 O ATOM 425 CB THR X 30 34.836 -4.465 -5.465 1.00 0.00 C ATOM 426 OG1 THR X 30 33.700 -5.302 -5.356 1.00 0.00 O ATOM 427 CG2 THR X 30 35.841 -5.169 -6.359 1.00 0.00 C ATOM 0 H THR X 30 37.281 -3.871 -4.936 1.00 0.00 H new ATOM 0 HA THR X 30 34.705 -3.395 -3.603 1.00 0.00 H new ATOM 0 HB THR X 30 34.583 -3.508 -5.922 1.00 0.00 H new ATOM 0 HG1 THR X 30 33.366 -5.518 -6.252 1.00 0.00 H new ATOM 0 HG21 THR X 30 35.379 -5.391 -7.321 1.00 0.00 H new ATOM 0 HG22 THR X 30 36.706 -4.524 -6.512 1.00 0.00 H new ATOM 0 HG23 THR X 30 36.160 -6.098 -5.887 1.00 0.00 H new ATOM 435 N ARG X 31 36.612 -6.018 -3.204 1.00 0.00 N ATOM 436 CA ARG X 31 36.783 -7.301 -2.521 1.00 0.00 C ATOM 437 C ARG X 31 37.414 -7.154 -1.129 1.00 0.00 C ATOM 438 O ARG X 31 36.817 -7.553 -0.125 1.00 0.00 O ATOM 439 CB ARG X 31 37.619 -8.223 -3.422 1.00 0.00 C ATOM 440 CG ARG X 31 38.335 -9.358 -2.711 1.00 0.00 C ATOM 441 CD ARG X 31 39.118 -10.202 -3.702 1.00 0.00 C ATOM 442 NE ARG X 31 39.908 -11.242 -3.052 1.00 0.00 N ATOM 443 CZ ARG X 31 40.923 -11.870 -3.640 1.00 0.00 C ATOM 444 NH1 ARG X 31 41.274 -11.559 -4.882 1.00 0.00 N ATOM 445 NH2 ARG X 31 41.582 -12.810 -2.989 1.00 0.00 N ATOM 0 H ARG X 31 37.446 -5.690 -3.690 1.00 0.00 H new ATOM 0 HA ARG X 31 35.799 -7.738 -2.349 1.00 0.00 H new ATOM 0 HB2 ARG X 31 36.965 -8.649 -4.183 1.00 0.00 H new ATOM 0 HB3 ARG X 31 38.361 -7.618 -3.943 1.00 0.00 H new ATOM 0 HG2 ARG X 31 39.010 -8.953 -1.957 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.610 -9.981 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG X 31 38.426 -10.663 -4.407 1.00 0.00 H new ATOM 0 HD3 ARG X 31 39.779 -9.557 -4.280 1.00 0.00 H new ATOM 0 HE ARG X 31 39.669 -11.502 -2.095 1.00 0.00 H new ATOM 0 HH11 ARG X 31 40.765 -10.836 -5.390 1.00 0.00 H new ATOM 0 HH12 ARG X 31 42.053 -12.043 -5.328 1.00 0.00 H new ATOM 0 HH21 ARG X 31 41.313 -13.055 -2.036 1.00 0.00 H new ATOM 0 HH22 ARG X 31 42.360 -13.292 -3.439 1.00 0.00 H new ATOM 459 N LEU X 32 38.646 -6.644 -1.094 1.00 0.00 N ATOM 460 CA LEU X 32 39.427 -6.503 0.138 1.00 0.00 C ATOM 461 C LEU X 32 38.627 -5.802 1.232 1.00 0.00 C ATOM 462 O LEU X 32 38.392 -6.385 2.293 1.00 0.00 O ATOM 463 CB LEU X 32 40.722 -5.730 -0.169 1.00 0.00 C ATOM 464 CG LEU X 32 41.831 -5.762 0.894 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.486 -4.892 2.091 1.00 0.00 C ATOM 466 CD2 LEU X 32 42.103 -7.186 1.336 1.00 0.00 C ATOM 0 H LEU X 32 39.135 -6.314 -1.926 1.00 0.00 H new ATOM 0 HA LEU X 32 39.675 -7.497 0.509 1.00 0.00 H new ATOM 0 HB2 LEU X 32 41.135 -6.120 -1.099 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.458 -4.688 -0.350 1.00 0.00 H new ATOM 0 HG LEU X 32 42.734 -5.356 0.439 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.294 -4.940 2.821 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.353 -3.860 1.765 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.563 -5.250 2.547 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.891 -7.189 2.089 1.00 0.00 H new ATOM 0 HD22 LEU X 32 41.195 -7.615 1.759 1.00 0.00 H new ATOM 0 HD23 LEU X 32 42.419 -7.779 0.478 1.00 0.00 H new ATOM 478 N LEU X 33 38.259 -4.539 0.984 1.00 0.00 N ATOM 479 CA LEU X 33 37.534 -3.729 1.971 1.00 0.00 C ATOM 480 C LEU X 33 36.393 -4.503 2.604 1.00 0.00 C ATOM 481 O LEU X 33 36.347 -4.660 3.815 1.00 0.00 O ATOM 482 CB LEU X 33 36.970 -2.456 1.334 1.00 0.00 C ATOM 483 CG LEU X 33 37.986 -1.357 1.027 1.00 0.00 C ATOM 484 CD1 LEU X 33 37.277 -0.135 0.479 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.780 -0.991 2.270 1.00 0.00 C ATOM 0 H LEU X 33 38.452 -4.055 0.107 1.00 0.00 H new ATOM 0 HA LEU X 33 38.256 -3.464 2.744 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.468 -2.729 0.406 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.210 -2.046 1.999 1.00 0.00 H new ATOM 0 HG LEU X 33 38.683 -1.731 0.277 1.00 0.00 H new ATOM 0 HD11 LEU X 33 38.008 0.644 0.263 1.00 0.00 H new ATOM 0 HD12 LEU X 33 36.749 -0.401 -0.437 1.00 0.00 H new ATOM 0 HD13 LEU X 33 36.563 0.232 1.216 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.497 -0.207 2.026 1.00 0.00 H new ATOM 0 HD22 LEU X 33 38.100 -0.634 3.044 1.00 0.00 H new ATOM 0 HD23 LEU X 33 39.313 -1.870 2.633 1.00 0.00 H new ATOM 497 N GLN X 34 35.473 -4.959 1.765 1.00 0.00 N ATOM 498 CA GLN X 34 34.294 -5.705 2.200 1.00 0.00 C ATOM 499 C GLN X 34 34.635 -6.808 3.199 1.00 0.00 C ATOM 500 O GLN X 34 34.085 -6.845 4.300 1.00 0.00 O ATOM 501 CB GLN X 34 33.627 -6.317 0.978 1.00 0.00 C ATOM 502 CG GLN X 34 32.952 -5.301 0.064 1.00 0.00 C ATOM 503 CD GLN X 34 31.684 -4.710 0.653 1.00 0.00 C ATOM 504 OE1 GLN X 34 31.091 -3.798 0.079 1.00 0.00 O ATOM 505 NE2 GLN X 34 31.254 -5.227 1.798 1.00 0.00 N ATOM 0 H GLN X 34 35.522 -4.822 0.755 1.00 0.00 H new ATOM 0 HA GLN X 34 33.624 -5.009 2.706 1.00 0.00 H new ATOM 0 HB2 GLN X 34 34.375 -6.865 0.405 1.00 0.00 H new ATOM 0 HB3 GLN X 34 32.884 -7.043 1.308 1.00 0.00 H new ATOM 0 HG2 GLN X 34 33.653 -4.495 -0.152 1.00 0.00 H new ATOM 0 HG3 GLN X 34 32.714 -5.780 -0.886 1.00 0.00 H new ATOM 0 HE21 GLN X 34 31.774 -5.983 2.243 1.00 0.00 H new ATOM 0 HE22 GLN X 34 30.404 -4.868 2.232 1.00 0.00 H new ATOM 514 N THR X 35 35.496 -7.735 2.784 1.00 0.00 N ATOM 515 CA THR X 35 35.854 -8.879 3.617 1.00 0.00 C ATOM 516 C THR X 35 36.544 -8.439 4.909 1.00 0.00 C ATOM 517 O THR X 35 36.409 -9.082 5.947 1.00 0.00 O ATOM 518 CB THR X 35 36.748 -9.837 2.829 1.00 0.00 C ATOM 519 OG1 THR X 35 37.905 -9.172 2.347 1.00 0.00 O ATOM 520 CG2 THR X 35 36.052 -10.459 1.638 1.00 0.00 C ATOM 0 H THR X 35 35.958 -7.715 1.875 1.00 0.00 H new ATOM 0 HA THR X 35 34.936 -9.396 3.897 1.00 0.00 H new ATOM 0 HB THR X 35 37.012 -10.626 3.534 1.00 0.00 H new ATOM 0 HG1 THR X 35 37.843 -8.216 2.554 1.00 0.00 H new ATOM 0 HG21 THR X 35 36.741 -11.128 1.122 1.00 0.00 H new ATOM 0 HG22 THR X 35 35.184 -11.024 1.978 1.00 0.00 H new ATOM 0 HG23 THR X 35 35.729 -9.674 0.955 1.00 0.00 H new ATOM 528 N LYS X 36 37.223 -7.305 4.853 1.00 0.00 N ATOM 529 CA LYS X 36 37.868 -6.731 6.027 1.00 0.00 C ATOM 530 C LYS X 36 36.955 -5.706 6.692 1.00 0.00 C ATOM 531 O LYS X 36 37.411 -4.632 7.053 1.00 0.00 O ATOM 532 CB LYS X 36 39.205 -6.081 5.651 1.00 0.00 C ATOM 533 CG LYS X 36 40.383 -7.050 5.605 1.00 0.00 C ATOM 534 CD LYS X 36 40.200 -8.137 4.553 1.00 0.00 C ATOM 535 CE LYS X 36 41.349 -9.136 4.568 1.00 0.00 C ATOM 536 NZ LYS X 36 41.532 -9.755 5.908 1.00 0.00 N ATOM 0 H LYS X 36 37.343 -6.758 4.000 1.00 0.00 H new ATOM 0 HA LYS X 36 38.063 -7.538 6.734 1.00 0.00 H new ATOM 0 HB2 LYS X 36 39.103 -5.605 4.676 1.00 0.00 H new ATOM 0 HB3 LYS X 36 39.427 -5.292 6.369 1.00 0.00 H new ATOM 0 HG2 LYS X 36 41.298 -6.496 5.396 1.00 0.00 H new ATOM 0 HG3 LYS X 36 40.508 -7.513 6.584 1.00 0.00 H new ATOM 0 HD2 LYS X 36 39.261 -8.661 4.731 1.00 0.00 H new ATOM 0 HD3 LYS X 36 40.128 -7.680 3.566 1.00 0.00 H new ATOM 0 HE2 LYS X 36 41.160 -9.916 3.831 1.00 0.00 H new ATOM 0 HE3 LYS X 36 42.270 -8.634 4.272 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 42.110 -10.615 5.817 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 42.011 -9.081 6.539 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 40.603 -10.002 6.306 1.00 0.00 H new ATOM 550 N ASN X 37 35.651 -6.019 6.733 1.00 0.00 N ATOM 551 CA ASN X 37 34.580 -5.121 7.222 1.00 0.00 C ATOM 552 C ASN X 37 34.859 -3.634 6.972 1.00 0.00 C ATOM 553 O ASN X 37 34.769 -2.810 7.881 1.00 0.00 O ATOM 554 CB ASN X 37 34.198 -5.400 8.704 1.00 0.00 C ATOM 555 CG ASN X 37 35.253 -5.103 9.780 1.00 0.00 C ATOM 556 OD1 ASN X 37 35.030 -5.401 10.956 1.00 0.00 O ATOM 557 ND2 ASN X 37 36.377 -4.511 9.423 1.00 0.00 N ATOM 0 H ASN X 37 35.298 -6.924 6.421 1.00 0.00 H new ATOM 0 HA ASN X 37 33.708 -5.364 6.615 1.00 0.00 H new ATOM 0 HB2 ASN X 37 33.308 -4.816 8.937 1.00 0.00 H new ATOM 0 HB3 ASN X 37 33.921 -6.451 8.787 1.00 0.00 H new ATOM 0 HD21 ASN X 37 37.083 -4.291 10.126 1.00 0.00 H new ATOM 0 HD22 ASN X 37 36.540 -4.274 8.444 1.00 0.00 H new ATOM 564 N TYR X 38 35.152 -3.305 5.711 1.00 0.00 N ATOM 565 CA TYR X 38 35.407 -1.927 5.284 1.00 0.00 C ATOM 566 C TYR X 38 36.594 -1.329 6.027 1.00 0.00 C ATOM 567 O TYR X 38 36.463 -0.293 6.683 1.00 0.00 O ATOM 568 CB TYR X 38 34.162 -1.057 5.492 1.00 0.00 C ATOM 569 CG TYR X 38 33.009 -1.406 4.577 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.098 -1.199 3.207 1.00 0.00 C ATOM 571 CD2 TYR X 38 31.829 -1.933 5.083 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.043 -1.506 2.370 1.00 0.00 C ATOM 573 CE2 TYR X 38 30.771 -2.245 4.252 1.00 0.00 C ATOM 574 CZ TYR X 38 30.883 -2.027 2.896 1.00 0.00 C ATOM 575 OH TYR X 38 29.830 -2.331 2.064 1.00 0.00 O ATOM 0 H TYR X 38 35.219 -3.988 4.956 1.00 0.00 H new ATOM 0 HA TYR X 38 35.647 -1.950 4.221 1.00 0.00 H new ATOM 0 HB2 TYR X 38 33.833 -1.152 6.527 1.00 0.00 H new ATOM 0 HB3 TYR X 38 34.431 -0.012 5.338 1.00 0.00 H new ATOM 0 HD1 TYR X 38 34.007 -0.791 2.789 1.00 0.00 H new ATOM 0 HD2 TYR X 38 31.736 -2.102 6.146 1.00 0.00 H new ATOM 0 HE1 TYR X 38 32.128 -1.338 1.307 1.00 0.00 H new ATOM 0 HE2 TYR X 38 29.861 -2.657 4.663 1.00 0.00 H new ATOM 0 HH TYR X 38 30.160 -2.832 1.289 1.00 0.00 H new ATOM 585 N ASP X 39 37.744 -1.989 5.950 1.00 0.00 N ATOM 586 CA ASP X 39 38.930 -1.508 6.664 1.00 0.00 C ATOM 587 C ASP X 39 39.962 -0.908 5.733 1.00 0.00 C ATOM 588 O ASP X 39 40.511 -1.596 4.872 1.00 0.00 O ATOM 589 CB ASP X 39 39.591 -2.623 7.475 1.00 0.00 C ATOM 590 CG ASP X 39 39.057 -2.715 8.884 1.00 0.00 C ATOM 591 OD1 ASP X 39 38.207 -1.883 9.256 1.00 0.00 O ATOM 592 OD2 ASP X 39 39.502 -3.609 9.630 1.00 0.00 O ATOM 0 H ASP X 39 37.884 -2.844 5.412 1.00 0.00 H new ATOM 0 HA ASP X 39 38.571 -0.730 7.337 1.00 0.00 H new ATOM 0 HB2 ASP X 39 39.435 -3.576 6.969 1.00 0.00 H new ATOM 0 HB3 ASP X 39 40.667 -2.453 7.509 1.00 0.00 H new ATOM 597 N ILE X 40 40.381 0.304 6.062 1.00 0.00 N ATOM 598 CA ILE X 40 41.523 0.916 5.412 1.00 0.00 C ATOM 599 C ILE X 40 42.806 0.453 6.085 1.00 0.00 C ATOM 600 O ILE X 40 43.906 0.790 5.652 1.00 0.00 O ATOM 601 CB ILE X 40 41.465 2.464 5.423 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.082 3.014 6.807 1.00 0.00 C ATOM 603 CG2 ILE X 40 40.497 2.969 4.363 1.00 0.00 C ATOM 604 CD1 ILE X 40 39.586 3.125 7.039 1.00 0.00 C ATOM 0 H ILE X 40 39.943 0.883 6.779 1.00 0.00 H new ATOM 0 HA ILE X 40 41.502 0.599 4.369 1.00 0.00 H new ATOM 0 HB ILE X 40 42.465 2.830 5.191 1.00 0.00 H new ATOM 0 HG12 ILE X 40 41.511 2.368 7.574 1.00 0.00 H new ATOM 0 HG13 ILE X 40 41.532 3.999 6.932 1.00 0.00 H new ATOM 0 HG21 ILE X 40 40.469 4.058 4.385 1.00 0.00 H new ATOM 0 HG22 ILE X 40 40.827 2.634 3.380 1.00 0.00 H new ATOM 0 HG23 ILE X 40 39.500 2.576 4.564 1.00 0.00 H new ATOM 0 HD11 ILE X 40 39.401 3.521 8.038 1.00 0.00 H new ATOM 0 HD12 ILE X 40 39.151 3.795 6.297 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.130 2.139 6.949 1.00 0.00 H new ATOM 616 N GLY X 41 42.652 -0.339 7.141 1.00 0.00 N ATOM 617 CA GLY X 41 43.801 -0.854 7.851 1.00 0.00 C ATOM 618 C GLY X 41 44.565 -1.873 7.041 1.00 0.00 C ATOM 619 O GLY X 41 45.796 -1.878 7.029 1.00 0.00 O ATOM 0 H GLY X 41 41.750 -0.632 7.516 1.00 0.00 H new ATOM 0 HA2 GLY X 41 44.464 -0.029 8.112 1.00 0.00 H new ATOM 0 HA3 GLY X 41 43.474 -1.308 8.786 1.00 0.00 H new ATOM 623 N ALA X 42 43.826 -2.670 6.288 1.00 0.00 N ATOM 624 CA ALA X 42 44.422 -3.632 5.372 1.00 0.00 C ATOM 625 C ALA X 42 44.426 -3.077 3.957 1.00 0.00 C ATOM 626 O ALA X 42 45.072 -3.622 3.067 1.00 0.00 O ATOM 627 CB ALA X 42 43.675 -4.959 5.421 1.00 0.00 C ATOM 0 H ALA X 42 42.806 -2.671 6.292 1.00 0.00 H new ATOM 0 HA ALA X 42 45.452 -3.810 5.682 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.137 -5.663 4.729 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.718 -5.364 6.432 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.634 -4.802 5.137 1.00 0.00 H new ATOM 633 N ALA X 43 43.683 -1.990 3.768 1.00 0.00 N ATOM 634 CA ALA X 43 43.571 -1.335 2.468 1.00 0.00 C ATOM 635 C ALA X 43 44.930 -0.920 1.925 1.00 0.00 C ATOM 636 O ALA X 43 45.280 -1.245 0.793 1.00 0.00 O ATOM 637 CB ALA X 43 42.672 -0.117 2.573 1.00 0.00 C ATOM 0 H ALA X 43 43.144 -1.540 4.508 1.00 0.00 H new ATOM 0 HA ALA X 43 43.137 -2.056 1.775 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.595 0.364 1.598 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.680 -0.424 2.905 1.00 0.00 H new ATOM 0 HB3 ALA X 43 43.094 0.586 3.292 1.00 0.00 H new ATOM 643 N LEU X 44 45.685 -0.181 2.729 1.00 0.00 N ATOM 644 CA LEU X 44 47.002 0.294 2.319 1.00 0.00 C ATOM 645 C LEU X 44 47.930 -0.880 2.030 1.00 0.00 C ATOM 646 O LEU X 44 48.723 -0.835 1.087 1.00 0.00 O ATOM 647 CB LEU X 44 47.620 1.195 3.396 1.00 0.00 C ATOM 648 CG LEU X 44 47.094 2.638 3.445 1.00 0.00 C ATOM 649 CD1 LEU X 44 45.623 2.684 3.823 1.00 0.00 C ATOM 650 CD2 LEU X 44 47.908 3.464 4.426 1.00 0.00 C ATOM 0 H LEU X 44 45.408 0.103 3.669 1.00 0.00 H new ATOM 0 HA LEU X 44 46.877 0.878 1.407 1.00 0.00 H new ATOM 0 HB2 LEU X 44 47.451 0.734 4.369 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.698 1.227 3.241 1.00 0.00 H new ATOM 0 HG LEU X 44 47.198 3.061 2.446 1.00 0.00 H new ATOM 0 HD11 LEU X 44 45.286 3.720 3.848 1.00 0.00 H new ATOM 0 HD12 LEU X 44 45.041 2.130 3.086 1.00 0.00 H new ATOM 0 HD13 LEU X 44 45.486 2.234 4.806 1.00 0.00 H new ATOM 0 HD21 LEU X 44 47.524 4.484 4.450 1.00 0.00 H new ATOM 0 HD22 LEU X 44 47.834 3.025 5.421 1.00 0.00 H new ATOM 0 HD23 LEU X 44 48.952 3.477 4.112 1.00 0.00 H new ATOM 662 N ASP X 45 47.816 -1.921 2.853 1.00 0.00 N ATOM 663 CA ASP X 45 48.634 -3.131 2.727 1.00 0.00 C ATOM 664 C ASP X 45 48.591 -3.715 1.313 1.00 0.00 C ATOM 665 O ASP X 45 49.600 -4.204 0.805 1.00 0.00 O ATOM 666 CB ASP X 45 48.148 -4.174 3.746 1.00 0.00 C ATOM 667 CG ASP X 45 48.858 -5.509 3.646 1.00 0.00 C ATOM 668 OD1 ASP X 45 48.612 -6.259 2.678 1.00 0.00 O ATOM 669 OD2 ASP X 45 49.653 -5.822 4.552 1.00 0.00 O ATOM 0 H ASP X 45 47.153 -1.951 3.628 1.00 0.00 H new ATOM 0 HA ASP X 45 49.671 -2.861 2.928 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.284 -3.776 4.751 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.078 -4.331 3.608 1.00 0.00 H new ATOM 674 N THR X 46 47.400 -3.812 0.753 1.00 0.00 N ATOM 675 CA THR X 46 47.215 -4.517 -0.506 1.00 0.00 C ATOM 676 C THR X 46 47.648 -3.705 -1.728 1.00 0.00 C ATOM 677 O THR X 46 47.981 -4.284 -2.763 1.00 0.00 O ATOM 678 CB THR X 46 45.752 -4.937 -0.647 1.00 0.00 C ATOM 679 OG1 THR X 46 44.884 -3.830 -0.464 1.00 0.00 O ATOM 680 CG2 THR X 46 45.347 -6.006 0.345 1.00 0.00 C ATOM 0 H THR X 46 46.547 -3.414 1.147 1.00 0.00 H new ATOM 0 HA THR X 46 47.862 -5.394 -0.476 1.00 0.00 H new ATOM 0 HB THR X 46 45.663 -5.339 -1.656 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.000 -4.043 -0.830 1.00 0.00 H new ATOM 0 HG21 THR X 46 44.298 -6.262 0.196 1.00 0.00 H new ATOM 0 HG22 THR X 46 45.962 -6.893 0.195 1.00 0.00 H new ATOM 0 HG23 THR X 46 45.488 -5.633 1.359 1.00 0.00 H new ATOM 688 N ILE X 47 47.448 -2.394 -1.693 1.00 0.00 N ATOM 689 CA ILE X 47 47.614 -1.601 -2.910 1.00 0.00 C ATOM 690 C ILE X 47 48.978 -0.934 -3.060 1.00 0.00 C ATOM 691 O ILE X 47 49.378 -0.631 -4.184 1.00 0.00 O ATOM 692 CB ILE X 47 46.523 -0.523 -3.023 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.333 0.201 -1.688 1.00 0.00 C ATOM 694 CG2 ILE X 47 45.220 -1.146 -3.483 1.00 0.00 C ATOM 695 CD1 ILE X 47 45.248 1.252 -1.718 1.00 0.00 C ATOM 0 H ILE X 47 47.178 -1.867 -0.863 1.00 0.00 H new ATOM 0 HA ILE X 47 47.527 -2.329 -3.717 1.00 0.00 H new ATOM 0 HB ILE X 47 46.839 0.213 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.095 -0.532 -0.917 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.274 0.671 -1.402 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.455 -0.374 -3.560 1.00 0.00 H new ATOM 0 HG22 ILE X 47 45.364 -1.612 -4.458 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.903 -1.901 -2.763 1.00 0.00 H new ATOM 0 HD11 ILE X 47 45.170 1.723 -0.738 1.00 0.00 H new ATOM 0 HD12 ILE X 47 45.493 2.007 -2.465 1.00 0.00 H new ATOM 0 HD13 ILE X 47 44.296 0.785 -1.973 1.00 0.00 H new ATOM 707 N GLN X 48 49.680 -0.673 -1.963 1.00 0.00 N ATOM 708 CA GLN X 48 50.980 0.003 -2.053 1.00 0.00 C ATOM 709 C GLN X 48 51.904 -0.336 -0.881 1.00 0.00 C ATOM 710 O GLN X 48 53.124 -0.250 -1.008 1.00 0.00 O ATOM 711 CB GLN X 48 50.803 1.529 -2.142 1.00 0.00 C ATOM 712 CG GLN X 48 50.590 2.052 -3.562 1.00 0.00 C ATOM 713 CD GLN X 48 49.168 2.507 -3.846 1.00 0.00 C ATOM 714 OE1 GLN X 48 48.848 2.913 -4.962 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.302 2.444 -2.849 1.00 0.00 N ATOM 0 H GLN X 48 49.384 -0.911 -1.017 1.00 0.00 H new ATOM 0 HA GLN X 48 51.451 -0.364 -2.965 1.00 0.00 H new ATOM 0 HB2 GLN X 48 49.952 1.821 -1.527 1.00 0.00 H new ATOM 0 HB3 GLN X 48 51.683 2.011 -1.717 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.269 2.886 -3.737 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.858 1.269 -4.271 1.00 0.00 H new ATOM 0 HE21 GLN X 48 48.600 2.102 -1.935 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.336 2.737 -2.993 1.00 0.00 H new ATOM 724 N TYR X 49 51.333 -0.683 0.262 1.00 0.00 N ATOM 725 CA TYR X 49 52.127 -0.989 1.449 1.00 0.00 C ATOM 726 C TYR X 49 52.230 -2.499 1.638 1.00 0.00 C ATOM 727 O TYR X 49 51.814 -3.034 2.666 1.00 0.00 O ATOM 728 CB TYR X 49 51.500 -0.351 2.697 1.00 0.00 C ATOM 729 CG TYR X 49 51.477 1.167 2.695 1.00 0.00 C ATOM 730 CD1 TYR X 49 50.773 1.880 1.731 1.00 0.00 C ATOM 731 CD2 TYR X 49 52.156 1.886 3.669 1.00 0.00 C ATOM 732 CE1 TYR X 49 50.746 3.261 1.740 1.00 0.00 C ATOM 733 CE2 TYR X 49 52.135 3.266 3.684 1.00 0.00 C ATOM 734 CZ TYR X 49 51.429 3.950 2.719 1.00 0.00 C ATOM 735 OH TYR X 49 51.401 5.326 2.733 1.00 0.00 O ATOM 0 H TYR X 49 50.325 -0.761 0.396 1.00 0.00 H new ATOM 0 HA TYR X 49 53.126 -0.577 1.309 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.478 -0.715 2.799 1.00 0.00 H new ATOM 0 HB3 TYR X 49 52.049 -0.691 3.576 1.00 0.00 H new ATOM 0 HD1 TYR X 49 50.238 1.344 0.961 1.00 0.00 H new ATOM 0 HD2 TYR X 49 52.711 1.356 4.429 1.00 0.00 H new ATOM 0 HE1 TYR X 49 50.193 3.798 0.984 1.00 0.00 H new ATOM 0 HE2 TYR X 49 52.670 3.808 4.450 1.00 0.00 H new ATOM 0 HH TYR X 49 51.932 5.656 3.488 1.00 0.00 H new