USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 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: A 34 GLN :FLIP amide:sc= -0.662 F(o=-4.1!,f=-0.23) USER MOD Set 1.2: A 38 TYR OH : rot -114:sc= 0.437 USER MOD Single : A 13 SER OG : rot 162:sc= 0.395 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -5.72! C(o=-9.4!,f=-5.7!) USER MOD Single : A 17 MET CE :methyl -139:sc= -6.73! (180deg=-8.32!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.166 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 79:sc= 0.49 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -2.75! C(o=-2.8!,f=-3.5!) USER MOD Single : A 46 THR OG1 : rot 108:sc= 0.521! USER MOD Single : A 48 GLN : amide:sc= 0.217 K(o=0.22,f=-1.8) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.629 -7.137 1.787 1.00 0.00 N ATOM 75 CA ASP A 7 31.077 -7.997 2.871 1.00 0.00 C ATOM 76 C ASP A 7 31.707 -7.124 3.943 1.00 0.00 C ATOM 77 O ASP A 7 32.192 -6.043 3.633 1.00 0.00 O ATOM 78 CB ASP A 7 32.089 -9.028 2.365 1.00 0.00 C ATOM 79 CG ASP A 7 31.653 -9.684 1.071 1.00 0.00 C ATOM 80 OD1 ASP A 7 30.949 -9.024 0.278 1.00 0.00 O ATOM 81 OD2 ASP A 7 32.017 -10.858 0.848 1.00 0.00 O ATOM 0 HA ASP A 7 30.227 -8.542 3.281 1.00 0.00 H new ATOM 0 HB2 ASP A 7 33.053 -8.542 2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 7 32.233 -9.795 3.126 1.00 0.00 H new ATOM 86 N PRO A 8 31.711 -7.561 5.210 1.00 0.00 N ATOM 87 CA PRO A 8 32.285 -6.787 6.298 1.00 0.00 C ATOM 88 C PRO A 8 33.416 -5.885 5.811 1.00 0.00 C ATOM 89 O PRO A 8 33.358 -4.665 5.957 1.00 0.00 O ATOM 90 CB PRO A 8 32.796 -7.886 7.224 1.00 0.00 C ATOM 91 CG PRO A 8 31.823 -9.015 7.047 1.00 0.00 C ATOM 92 CD PRO A 8 31.166 -8.837 5.692 1.00 0.00 C ATOM 0 HA PRO A 8 31.582 -6.103 6.774 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.808 -8.190 6.957 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.827 -7.549 8.260 1.00 0.00 H new ATOM 0 HG2 PRO A 8 32.335 -9.976 7.102 1.00 0.00 H new ATOM 0 HG3 PRO A 8 31.076 -9.006 7.840 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.410 -9.658 5.017 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.080 -8.804 5.774 1.00 0.00 H new ATOM 100 N ARG A 9 34.435 -6.494 5.224 1.00 0.00 N ATOM 101 CA ARG A 9 35.580 -5.759 4.698 1.00 0.00 C ATOM 102 C ARG A 9 35.158 -4.714 3.662 1.00 0.00 C ATOM 103 O ARG A 9 35.553 -3.556 3.740 1.00 0.00 O ATOM 104 CB ARG A 9 36.559 -6.735 4.052 1.00 0.00 C ATOM 105 CG ARG A 9 37.121 -7.764 5.021 1.00 0.00 C ATOM 106 CD ARG A 9 36.606 -9.161 4.714 1.00 0.00 C ATOM 107 NE ARG A 9 37.694 -10.120 4.547 1.00 0.00 N ATOM 108 CZ ARG A 9 37.507 -11.432 4.437 1.00 0.00 C ATOM 109 NH1 ARG A 9 36.282 -11.935 4.481 1.00 0.00 N ATOM 110 NH2 ARG A 9 38.544 -12.243 4.283 1.00 0.00 N ATOM 0 H ARG A 9 34.494 -7.505 5.098 1.00 0.00 H new ATOM 0 HA ARG A 9 36.052 -5.239 5.532 1.00 0.00 H new ATOM 0 HB2 ARG A 9 36.057 -7.254 3.235 1.00 0.00 H new ATOM 0 HB3 ARG A 9 37.383 -6.173 3.613 1.00 0.00 H new ATOM 0 HG2 ARG A 9 38.210 -7.757 4.969 1.00 0.00 H new ATOM 0 HG3 ARG A 9 36.849 -7.491 6.041 1.00 0.00 H new ATOM 0 HD2 ARG A 9 35.952 -9.492 5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 9 36.004 -9.134 3.806 1.00 0.00 H new ATOM 0 HE ARG A 9 38.649 -9.764 4.513 1.00 0.00 H new ATOM 0 HH11 ARG A 9 35.480 -11.316 4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 9 36.141 -12.942 4.396 1.00 0.00 H new ATOM 0 HH21 ARG A 9 39.489 -11.861 4.249 1.00 0.00 H new ATOM 0 HH22 ARG A 9 38.397 -13.249 4.199 1.00 0.00 H new ATOM 124 N LEU A 10 34.385 -5.149 2.675 1.00 0.00 N ATOM 125 CA LEU A 10 33.942 -4.270 1.599 1.00 0.00 C ATOM 126 C LEU A 10 32.821 -3.338 2.064 1.00 0.00 C ATOM 127 O LEU A 10 32.611 -2.262 1.507 1.00 0.00 O ATOM 128 CB LEU A 10 33.498 -5.101 0.396 1.00 0.00 C ATOM 129 CG LEU A 10 34.612 -5.910 -0.285 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.173 -5.150 -1.474 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.726 -6.243 0.698 1.00 0.00 C ATOM 0 H LEU A 10 34.050 -6.109 2.597 1.00 0.00 H new ATOM 0 HA LEU A 10 34.782 -3.642 1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.716 -5.789 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.052 -4.434 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 10 34.177 -6.845 -0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 10 35.961 -5.739 -1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 10 34.378 -4.966 -2.197 1.00 0.00 H new ATOM 0 HD13 LEU A 10 35.584 -4.198 -1.137 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.501 -6.816 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 10 36.154 -5.320 1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.321 -6.832 1.521 1.00 0.00 H new ATOM 143 N ILE A 11 32.127 -3.732 3.114 1.00 0.00 N ATOM 144 CA ILE A 11 31.070 -2.904 3.665 1.00 0.00 C ATOM 145 C ILE A 11 31.673 -1.966 4.705 1.00 0.00 C ATOM 146 O ILE A 11 31.120 -0.916 5.028 1.00 0.00 O ATOM 147 CB ILE A 11 29.938 -3.762 4.287 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.580 -3.090 4.077 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.185 -4.021 5.768 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.540 -1.645 4.524 1.00 0.00 C ATOM 0 H ILE A 11 32.274 -4.616 3.601 1.00 0.00 H new ATOM 0 HA ILE A 11 30.620 -2.322 2.861 1.00 0.00 H new ATOM 0 HB ILE A 11 29.933 -4.726 3.779 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.319 -3.141 3.020 1.00 0.00 H new ATOM 0 HG13 ILE A 11 27.819 -3.650 4.621 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.373 -4.625 6.172 1.00 0.00 H new ATOM 0 HG22 ILE A 11 31.129 -4.552 5.892 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.231 -3.071 6.301 1.00 0.00 H new ATOM 0 HD11 ILE A 11 27.546 -1.236 4.344 1.00 0.00 H new ATOM 0 HD12 ILE A 11 28.769 -1.587 5.588 1.00 0.00 H new ATOM 0 HD13 ILE A 11 29.276 -1.070 3.962 1.00 0.00 H new ATOM 162 N GLU A 12 32.840 -2.371 5.193 1.00 0.00 N ATOM 163 CA GLU A 12 33.586 -1.598 6.172 1.00 0.00 C ATOM 164 C GLU A 12 34.650 -0.743 5.486 1.00 0.00 C ATOM 165 O GLU A 12 34.670 0.480 5.627 1.00 0.00 O ATOM 166 CB GLU A 12 34.244 -2.531 7.192 1.00 0.00 C ATOM 167 CG GLU A 12 34.802 -1.806 8.406 1.00 0.00 C ATOM 168 CD GLU A 12 36.286 -1.523 8.286 1.00 0.00 C ATOM 169 OE1 GLU A 12 37.064 -2.488 8.133 1.00 0.00 O ATOM 170 OE2 GLU A 12 36.671 -0.336 8.342 1.00 0.00 O ATOM 0 H GLU A 12 33.293 -3.243 4.920 1.00 0.00 H new ATOM 0 HA GLU A 12 32.890 -0.938 6.690 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.512 -3.268 7.523 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.050 -3.079 6.704 1.00 0.00 H new ATOM 0 HG2 GLU A 12 34.267 -0.866 8.541 1.00 0.00 H new ATOM 0 HG3 GLU A 12 34.622 -2.406 9.298 1.00 0.00 H new ATOM 177 N SER A 13 35.560 -1.412 4.780 1.00 0.00 N ATOM 178 CA SER A 13 36.671 -0.747 4.104 1.00 0.00 C ATOM 179 C SER A 13 36.366 -0.335 2.656 1.00 0.00 C ATOM 180 O SER A 13 36.841 0.708 2.209 1.00 0.00 O ATOM 181 CB SER A 13 37.896 -1.662 4.122 1.00 0.00 C ATOM 182 OG SER A 13 38.454 -1.742 5.422 1.00 0.00 O ATOM 0 H SER A 13 35.548 -2.425 4.661 1.00 0.00 H new ATOM 0 HA SER A 13 36.857 0.176 4.654 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.614 -2.659 3.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.644 -1.287 3.424 1.00 0.00 H new ATOM 0 HG SER A 13 39.038 -2.527 5.480 1.00 0.00 H new ATOM 188 N LEU A 14 35.604 -1.139 1.909 1.00 0.00 N ATOM 189 CA LEU A 14 35.318 -0.784 0.515 1.00 0.00 C ATOM 190 C LEU A 14 34.294 0.335 0.444 1.00 0.00 C ATOM 191 O LEU A 14 34.627 1.448 0.042 1.00 0.00 O ATOM 192 CB LEU A 14 34.867 -1.991 -0.314 1.00 0.00 C ATOM 193 CG LEU A 14 34.491 -1.667 -1.761 1.00 0.00 C ATOM 194 CD1 LEU A 14 33.023 -1.278 -1.854 1.00 0.00 C ATOM 195 CD2 LEU A 14 35.375 -0.556 -2.304 1.00 0.00 C ATOM 0 H LEU A 14 35.186 -2.012 2.231 1.00 0.00 H new ATOM 0 HA LEU A 14 36.252 -0.431 0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 14 35.667 -2.732 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.009 -2.451 0.176 1.00 0.00 H new ATOM 0 HG LEU A 14 34.649 -2.558 -2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.772 -1.051 -2.890 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.405 -2.104 -1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.839 -0.400 -1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 14 35.094 -0.338 -3.334 1.00 0.00 H new ATOM 0 HD22 LEU A 14 35.248 0.340 -1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 14 36.418 -0.872 -2.271 1.00 0.00 H new ATOM 207 N SER A 15 33.054 0.061 0.846 1.00 0.00 N ATOM 208 CA SER A 15 32.027 1.098 0.830 1.00 0.00 C ATOM 209 C SER A 15 32.640 2.397 1.331 1.00 0.00 C ATOM 210 O SER A 15 32.649 3.409 0.633 1.00 0.00 O ATOM 211 CB SER A 15 30.839 0.698 1.709 1.00 0.00 C ATOM 212 OG SER A 15 29.616 1.127 1.138 1.00 0.00 O ATOM 0 H SER A 15 32.741 -0.851 1.180 1.00 0.00 H new ATOM 0 HA SER A 15 31.659 1.229 -0.188 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.825 -0.384 1.836 1.00 0.00 H new ATOM 0 HB3 SER A 15 30.954 1.134 2.701 1.00 0.00 H new ATOM 0 HG SER A 15 28.873 0.858 1.717 1.00 0.00 H new ATOM 218 N GLN A 16 33.165 2.345 2.548 1.00 0.00 N ATOM 219 CA GLN A 16 33.806 3.499 3.157 1.00 0.00 C ATOM 220 C GLN A 16 34.646 4.238 2.121 1.00 0.00 C ATOM 221 O GLN A 16 34.791 5.454 2.181 1.00 0.00 O ATOM 222 CB GLN A 16 34.692 3.050 4.325 1.00 0.00 C ATOM 223 CG GLN A 16 35.392 4.194 5.048 1.00 0.00 C ATOM 224 CD GLN A 16 36.373 4.953 4.168 1.00 0.00 C ATOM 225 OE1 GLN A 16 37.053 4.239 3.277 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 36.515 6.170 4.288 1.00 0.00 N flip ATOM 0 H GLN A 16 33.158 1.510 3.134 1.00 0.00 H new ATOM 0 HA GLN A 16 33.036 4.173 3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.080 2.501 5.041 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.445 2.356 3.951 1.00 0.00 H new ATOM 0 HG2 GLN A 16 34.642 4.888 5.426 1.00 0.00 H new ATOM 0 HG3 GLN A 16 35.923 3.797 5.913 1.00 0.00 H new ATOM 0 HE21 GLN A 16 35.973 6.680 4.985 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.175 6.668 3.690 1.00 0.00 H new ATOM 235 N MET A 17 35.210 3.488 1.181 1.00 0.00 N ATOM 236 CA MET A 17 36.050 4.067 0.141 1.00 0.00 C ATOM 237 C MET A 17 35.221 4.580 -1.034 1.00 0.00 C ATOM 238 O MET A 17 35.660 5.464 -1.765 1.00 0.00 O ATOM 239 CB MET A 17 37.066 3.036 -0.356 1.00 0.00 C ATOM 240 CG MET A 17 38.353 3.014 0.450 1.00 0.00 C ATOM 241 SD MET A 17 39.543 1.809 -0.173 1.00 0.00 S ATOM 242 CE MET A 17 40.523 2.836 -1.266 1.00 0.00 C ATOM 0 H MET A 17 35.100 2.476 1.118 1.00 0.00 H new ATOM 0 HA MET A 17 36.576 4.915 0.580 1.00 0.00 H new ATOM 0 HB2 MET A 17 36.611 2.046 -0.326 1.00 0.00 H new ATOM 0 HB3 MET A 17 37.304 3.246 -1.399 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.804 4.006 0.434 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.122 2.786 1.490 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.746 2.285 -2.180 1.00 0.00 H new ATOM 0 HE2 MET A 17 39.966 3.739 -1.513 1.00 0.00 H new ATOM 0 HE3 MET A 17 41.455 3.109 -0.771 1.00 0.00 H new ATOM 252 N LEU A 18 34.027 4.029 -1.217 1.00 0.00 N ATOM 253 CA LEU A 18 33.163 4.453 -2.319 1.00 0.00 C ATOM 254 C LEU A 18 32.367 5.716 -1.972 1.00 0.00 C ATOM 255 O LEU A 18 32.528 6.755 -2.613 1.00 0.00 O ATOM 256 CB LEU A 18 32.202 3.324 -2.704 1.00 0.00 C ATOM 257 CG LEU A 18 32.652 2.460 -3.886 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.317 3.137 -5.207 1.00 0.00 C ATOM 259 CD2 LEU A 18 34.143 2.170 -3.799 1.00 0.00 C ATOM 0 H LEU A 18 33.636 3.296 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 18 33.809 4.689 -3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.058 2.679 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.231 3.760 -2.942 1.00 0.00 H new ATOM 0 HG LEU A 18 32.113 1.514 -3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.645 2.506 -6.033 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.240 3.291 -5.274 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.825 4.100 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.444 1.555 -4.647 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.698 3.108 -3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.357 1.639 -2.872 1.00 0.00 H new ATOM 271 N SER A 19 31.492 5.609 -0.974 1.00 0.00 N ATOM 272 CA SER A 19 30.637 6.723 -0.551 1.00 0.00 C ATOM 273 C SER A 19 31.394 7.778 0.257 1.00 0.00 C ATOM 274 O SER A 19 30.783 8.678 0.832 1.00 0.00 O ATOM 275 CB SER A 19 29.458 6.198 0.271 1.00 0.00 C ATOM 276 OG SER A 19 28.474 5.611 -0.564 1.00 0.00 O ATOM 0 H SER A 19 31.354 4.753 -0.436 1.00 0.00 H new ATOM 0 HA SER A 19 30.277 7.206 -1.460 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.813 5.462 0.993 1.00 0.00 H new ATOM 0 HB3 SER A 19 29.015 7.015 0.841 1.00 0.00 H new ATOM 0 HG SER A 19 27.732 5.282 -0.014 1.00 0.00 H new ATOM 282 N MET A 20 32.716 7.680 0.292 1.00 0.00 N ATOM 283 CA MET A 20 33.522 8.650 1.022 1.00 0.00 C ATOM 284 C MET A 20 34.365 9.474 0.059 1.00 0.00 C ATOM 285 O MET A 20 35.311 10.148 0.465 1.00 0.00 O ATOM 286 CB MET A 20 34.423 7.960 2.041 1.00 0.00 C ATOM 287 CG MET A 20 35.104 8.926 2.998 1.00 0.00 C ATOM 288 SD MET A 20 34.407 8.866 4.659 1.00 0.00 S ATOM 289 CE MET A 20 33.580 10.454 4.737 1.00 0.00 C ATOM 0 H MET A 20 33.250 6.945 -0.172 1.00 0.00 H new ATOM 0 HA MET A 20 32.842 9.313 1.557 1.00 0.00 H new ATOM 0 HB2 MET A 20 33.830 7.248 2.616 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.185 7.387 1.512 1.00 0.00 H new ATOM 0 HG2 MET A 20 36.168 8.694 3.046 1.00 0.00 H new ATOM 0 HG3 MET A 20 35.016 9.940 2.608 1.00 0.00 H new ATOM 0 HE1 MET A 20 33.099 10.566 5.709 1.00 0.00 H new ATOM 0 HE2 MET A 20 34.310 11.252 4.599 1.00 0.00 H new ATOM 0 HE3 MET A 20 32.827 10.511 3.951 1.00 0.00 H new ATOM 299 N GLY A 21 34.011 9.417 -1.220 1.00 0.00 N ATOM 300 CA GLY A 21 34.745 10.162 -2.222 1.00 0.00 C ATOM 301 C GLY A 21 36.145 9.627 -2.414 1.00 0.00 C ATOM 302 O GLY A 21 37.112 10.388 -2.460 1.00 0.00 O ATOM 0 H GLY A 21 33.230 8.869 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 21 34.208 10.121 -3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.795 11.211 -1.929 1.00 0.00 H new ATOM 306 N PHE A 22 36.250 8.311 -2.533 1.00 0.00 N ATOM 307 CA PHE A 22 37.526 7.664 -2.728 1.00 0.00 C ATOM 308 C PHE A 22 37.383 6.583 -3.776 1.00 0.00 C ATOM 309 O PHE A 22 36.321 5.980 -3.921 1.00 0.00 O ATOM 310 CB PHE A 22 38.037 7.071 -1.413 1.00 0.00 C ATOM 311 CG PHE A 22 38.562 8.107 -0.461 1.00 0.00 C ATOM 312 CD1 PHE A 22 39.368 9.138 -0.915 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.245 8.051 0.886 1.00 0.00 C ATOM 314 CE1 PHE A 22 39.850 10.093 -0.042 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.724 9.004 1.765 1.00 0.00 C ATOM 316 CZ PHE A 22 39.528 10.027 1.300 1.00 0.00 C ATOM 0 H PHE A 22 35.456 7.672 -2.497 1.00 0.00 H new ATOM 0 HA PHE A 22 38.253 8.402 -3.068 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.228 6.521 -0.932 1.00 0.00 H new ATOM 0 HB3 PHE A 22 38.827 6.352 -1.629 1.00 0.00 H new ATOM 0 HD1 PHE A 22 39.622 9.195 -1.963 1.00 0.00 H new ATOM 0 HD2 PHE A 22 37.616 7.254 1.254 1.00 0.00 H new ATOM 0 HE1 PHE A 22 40.479 10.891 -0.408 1.00 0.00 H new ATOM 0 HE2 PHE A 22 38.470 8.949 2.813 1.00 0.00 H new ATOM 0 HZ PHE A 22 39.904 10.773 1.984 1.00 0.00 H new ATOM 326 N SER A 23 38.446 6.338 -4.505 1.00 0.00 N ATOM 327 CA SER A 23 38.415 5.324 -5.531 1.00 0.00 C ATOM 328 C SER A 23 39.786 4.686 -5.670 1.00 0.00 C ATOM 329 O SER A 23 40.578 4.689 -4.727 1.00 0.00 O ATOM 330 CB SER A 23 37.982 5.929 -6.868 1.00 0.00 C ATOM 331 OG SER A 23 36.950 6.882 -6.688 1.00 0.00 O ATOM 0 H SER A 23 39.338 6.824 -4.408 1.00 0.00 H new ATOM 0 HA SER A 23 37.692 4.560 -5.244 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.837 6.402 -7.350 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.638 5.138 -7.534 1.00 0.00 H new ATOM 0 HG SER A 23 36.693 7.254 -7.557 1.00 0.00 H new ATOM 337 N ASP A 24 40.078 4.156 -6.848 1.00 0.00 N ATOM 338 CA ASP A 24 41.371 3.542 -7.088 1.00 0.00 C ATOM 339 C ASP A 24 42.204 4.418 -8.015 1.00 0.00 C ATOM 340 O ASP A 24 41.848 4.628 -9.174 1.00 0.00 O ATOM 341 CB ASP A 24 41.193 2.152 -7.700 1.00 0.00 C ATOM 342 CG ASP A 24 40.298 2.169 -8.924 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.304 2.926 -8.922 1.00 0.00 O ATOM 344 OD2 ASP A 24 40.591 1.427 -9.885 1.00 0.00 O ATOM 0 H ASP A 24 39.442 4.139 -7.645 1.00 0.00 H new ATOM 0 HA ASP A 24 41.891 3.441 -6.135 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.169 1.750 -7.973 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.769 1.481 -6.953 1.00 0.00 H new ATOM 349 N GLU A 25 43.310 4.937 -7.493 1.00 0.00 N ATOM 350 CA GLU A 25 44.185 5.800 -8.276 1.00 0.00 C ATOM 351 C GLU A 25 45.142 4.976 -9.125 1.00 0.00 C ATOM 352 O GLU A 25 46.346 5.235 -9.158 1.00 0.00 O ATOM 353 CB GLU A 25 44.968 6.746 -7.363 1.00 0.00 C ATOM 354 CG GLU A 25 44.877 8.203 -7.785 1.00 0.00 C ATOM 355 CD GLU A 25 46.230 8.884 -7.830 1.00 0.00 C ATOM 356 OE1 GLU A 25 46.810 9.123 -6.750 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.710 9.179 -8.945 1.00 0.00 O ATOM 0 H GLU A 25 43.621 4.776 -6.535 1.00 0.00 H new ATOM 0 HA GLU A 25 43.561 6.396 -8.942 1.00 0.00 H new ATOM 0 HB2 GLU A 25 44.595 6.647 -6.343 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.015 6.444 -7.351 1.00 0.00 H new ATOM 0 HG2 GLU A 25 44.411 8.264 -8.769 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.228 8.738 -7.092 1.00 0.00 H new ATOM 364 N GLY A 26 44.594 3.988 -9.821 1.00 0.00 N ATOM 365 CA GLY A 26 45.408 3.145 -10.674 1.00 0.00 C ATOM 366 C GLY A 26 45.050 1.673 -10.580 1.00 0.00 C ATOM 367 O GLY A 26 45.746 0.826 -11.139 1.00 0.00 O ATOM 0 H GLY A 26 43.601 3.756 -9.810 1.00 0.00 H new ATOM 0 HA2 GLY A 26 45.299 3.473 -11.708 1.00 0.00 H new ATOM 0 HA3 GLY A 26 46.457 3.275 -10.407 1.00 0.00 H new ATOM 371 N GLY A 27 43.970 1.360 -9.867 1.00 0.00 N ATOM 372 CA GLY A 27 43.563 -0.023 -9.719 1.00 0.00 C ATOM 373 C GLY A 27 44.337 -0.720 -8.620 1.00 0.00 C ATOM 374 O GLY A 27 44.667 -1.901 -8.733 1.00 0.00 O ATOM 0 H GLY A 27 43.374 2.038 -9.392 1.00 0.00 H new ATOM 0 HA2 GLY A 27 42.497 -0.067 -9.497 1.00 0.00 H new ATOM 0 HA3 GLY A 27 43.714 -0.550 -10.661 1.00 0.00 H new ATOM 378 N TRP A 28 44.625 0.018 -7.554 1.00 0.00 N ATOM 379 CA TRP A 28 45.363 -0.533 -6.430 1.00 0.00 C ATOM 380 C TRP A 28 44.433 -0.989 -5.320 1.00 0.00 C ATOM 381 O TRP A 28 44.750 -1.930 -4.604 1.00 0.00 O ATOM 382 CB TRP A 28 46.373 0.470 -5.879 1.00 0.00 C ATOM 383 CG TRP A 28 45.790 1.808 -5.569 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.019 2.962 -6.248 1.00 0.00 C ATOM 385 CD2 TRP A 28 44.891 2.139 -4.502 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.332 3.994 -5.667 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.626 3.516 -4.599 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.285 1.410 -3.478 1.00 0.00 C ATOM 389 CZ2 TRP A 28 43.784 4.176 -3.711 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.446 2.066 -2.597 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.203 3.438 -2.718 1.00 0.00 C ATOM 0 H TRP A 28 44.358 0.997 -7.447 1.00 0.00 H new ATOM 0 HA TRP A 28 45.904 -1.401 -6.806 1.00 0.00 H new ATOM 0 HB2 TRP A 28 46.819 0.060 -4.973 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.178 0.595 -6.603 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.651 3.052 -7.119 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.345 4.964 -5.981 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.469 0.351 -3.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.595 5.235 -3.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 42.970 1.510 -1.802 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.544 3.923 -2.014 1.00 0.00 H new ATOM 402 N LEU A 29 43.286 -0.328 -5.165 1.00 0.00 N ATOM 403 CA LEU A 29 42.346 -0.703 -4.115 1.00 0.00 C ATOM 404 C LEU A 29 42.275 -2.218 -4.011 1.00 0.00 C ATOM 405 O LEU A 29 42.696 -2.803 -3.012 1.00 0.00 O ATOM 406 CB LEU A 29 40.963 -0.091 -4.397 1.00 0.00 C ATOM 407 CG LEU A 29 39.750 -0.945 -4.004 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.328 -0.646 -2.574 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.597 -0.695 -4.965 1.00 0.00 C ATOM 0 H LEU A 29 42.990 0.458 -5.744 1.00 0.00 H new ATOM 0 HA LEU A 29 42.691 -0.311 -3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 29 40.896 0.861 -3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 29 40.896 0.128 -5.463 1.00 0.00 H new ATOM 0 HG LEU A 29 40.031 -1.997 -4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.467 -1.261 -2.313 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.152 -0.870 -1.897 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.062 0.407 -2.486 1.00 0.00 H new ATOM 0 HD21 LEU A 29 37.743 -1.307 -4.675 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.317 0.358 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.904 -0.957 -5.978 1.00 0.00 H new ATOM 421 N THR A 30 41.750 -2.850 -5.051 1.00 0.00 N ATOM 422 CA THR A 30 41.642 -4.304 -5.076 1.00 0.00 C ATOM 423 C THR A 30 42.901 -4.931 -4.479 1.00 0.00 C ATOM 424 O THR A 30 42.862 -6.028 -3.922 1.00 0.00 O ATOM 425 CB THR A 30 41.426 -4.800 -6.508 1.00 0.00 C ATOM 426 OG1 THR A 30 41.814 -6.157 -6.634 1.00 0.00 O ATOM 427 CG2 THR A 30 42.191 -4.003 -7.541 1.00 0.00 C ATOM 0 H THR A 30 41.394 -2.383 -5.885 1.00 0.00 H new ATOM 0 HA THR A 30 40.782 -4.603 -4.477 1.00 0.00 H new ATOM 0 HB THR A 30 40.360 -4.676 -6.697 1.00 0.00 H new ATOM 0 HG1 THR A 30 41.667 -6.455 -7.556 1.00 0.00 H new ATOM 0 HG21 THR A 30 41.992 -4.408 -8.533 1.00 0.00 H new ATOM 0 HG22 THR A 30 41.874 -2.961 -7.504 1.00 0.00 H new ATOM 0 HG23 THR A 30 43.259 -4.065 -7.331 1.00 0.00 H new ATOM 435 N ARG A 31 44.015 -4.213 -4.601 1.00 0.00 N ATOM 436 CA ARG A 31 45.300 -4.668 -4.081 1.00 0.00 C ATOM 437 C ARG A 31 45.558 -4.104 -2.678 1.00 0.00 C ATOM 438 O ARG A 31 45.699 -4.855 -1.713 1.00 0.00 O ATOM 439 CB ARG A 31 46.422 -4.246 -5.035 1.00 0.00 C ATOM 440 CG ARG A 31 45.931 -3.879 -6.428 1.00 0.00 C ATOM 441 CD ARG A 31 47.080 -3.480 -7.339 1.00 0.00 C ATOM 442 NE ARG A 31 47.741 -4.642 -7.928 1.00 0.00 N ATOM 443 CZ ARG A 31 47.154 -5.465 -8.792 1.00 0.00 C ATOM 444 NH1 ARG A 31 45.896 -5.259 -9.157 1.00 0.00 N ATOM 445 NH2 ARG A 31 47.825 -6.495 -9.291 1.00 0.00 N ATOM 0 H ARG A 31 44.052 -3.303 -5.061 1.00 0.00 H new ATOM 0 HA ARG A 31 45.277 -5.755 -4.008 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.949 -3.393 -4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 31 47.144 -5.059 -5.116 1.00 0.00 H new ATOM 0 HG2 ARG A 31 45.399 -4.726 -6.862 1.00 0.00 H new ATOM 0 HG3 ARG A 31 45.219 -3.057 -6.358 1.00 0.00 H new ATOM 0 HD2 ARG A 31 46.705 -2.835 -8.134 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.807 -2.898 -6.772 1.00 0.00 H new ATOM 0 HE ARG A 31 48.707 -4.833 -7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 31 45.377 -4.468 -8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 31 45.447 -5.891 -9.820 1.00 0.00 H new ATOM 0 HH21 ARG A 31 48.793 -6.657 -9.012 1.00 0.00 H new ATOM 0 HH22 ARG A 31 47.373 -7.125 -9.954 1.00 0.00 H new ATOM 459 N LEU A 32 45.620 -2.774 -2.576 1.00 0.00 N ATOM 460 CA LEU A 32 45.858 -2.098 -1.301 1.00 0.00 C ATOM 461 C LEU A 32 45.142 -2.812 -0.155 1.00 0.00 C ATOM 462 O LEU A 32 45.786 -3.380 0.726 1.00 0.00 O ATOM 463 CB LEU A 32 45.394 -0.641 -1.408 1.00 0.00 C ATOM 464 CG LEU A 32 45.839 0.296 -0.281 1.00 0.00 C ATOM 465 CD1 LEU A 32 44.947 0.141 0.939 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.296 0.052 0.070 1.00 0.00 C ATOM 0 H LEU A 32 45.508 -2.141 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 32 46.925 -2.122 -1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 32 45.755 -0.235 -2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.305 -0.631 -1.452 1.00 0.00 H new ATOM 0 HG LEU A 32 45.743 1.324 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.284 0.817 1.725 1.00 0.00 H new ATOM 0 HD12 LEU A 32 43.918 0.381 0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.998 -0.887 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 32 47.595 0.726 0.872 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.424 -0.980 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 32 47.917 0.234 -0.807 1.00 0.00 H new ATOM 478 N LEU A 33 43.812 -2.794 -0.173 1.00 0.00 N ATOM 479 CA LEU A 33 43.033 -3.459 0.869 1.00 0.00 C ATOM 480 C LEU A 33 43.620 -4.837 1.157 1.00 0.00 C ATOM 481 O LEU A 33 44.148 -5.085 2.236 1.00 0.00 O ATOM 482 CB LEU A 33 41.571 -3.583 0.441 1.00 0.00 C ATOM 483 CG LEU A 33 40.645 -2.495 0.984 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.288 -1.124 0.837 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.303 -2.540 0.270 1.00 0.00 C ATOM 0 H LEU A 33 43.254 -2.331 -0.891 1.00 0.00 H new ATOM 0 HA LEU A 33 43.077 -2.860 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.524 -3.569 -0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.195 -4.554 0.764 1.00 0.00 H new ATOM 0 HG LEU A 33 40.477 -2.679 2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.614 -0.362 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.225 -1.100 1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.486 -0.926 -0.216 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.653 -1.760 0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.453 -2.379 -0.798 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.839 -3.514 0.428 1.00 0.00 H new ATOM 497 N GLN A 34 43.512 -5.728 0.180 1.00 0.00 N ATOM 498 CA GLN A 34 44.036 -7.085 0.318 1.00 0.00 C ATOM 499 C GLN A 34 45.417 -7.060 0.978 1.00 0.00 C ATOM 500 O GLN A 34 45.662 -7.764 1.959 1.00 0.00 O ATOM 501 CB GLN A 34 44.110 -7.756 -1.049 1.00 0.00 C ATOM 502 CG GLN A 34 43.386 -9.092 -1.107 1.00 0.00 C ATOM 503 CD GLN A 34 42.162 -9.055 -2.000 1.00 0.00 C ATOM 504 OE1 GLN A 34 41.231 -8.159 -1.690 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 42.053 -9.822 -2.955 1.00 0.00 N flip ATOM 0 H GLN A 34 43.067 -5.538 -0.718 1.00 0.00 H new ATOM 0 HA GLN A 34 43.363 -7.659 0.955 1.00 0.00 H new ATOM 0 HB2 GLN A 34 43.684 -7.088 -1.797 1.00 0.00 H new ATOM 0 HB3 GLN A 34 45.156 -7.906 -1.315 1.00 0.00 H new ATOM 0 HG2 GLN A 34 44.072 -9.857 -1.470 1.00 0.00 H new ATOM 0 HG3 GLN A 34 43.087 -9.383 -0.100 1.00 0.00 H new ATOM 0 HE21 GLN A 34 42.793 -10.494 -3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 34 41.222 -9.786 -3.546 1.00 0.00 H new ATOM 514 N THR A 35 46.308 -6.218 0.445 1.00 0.00 N ATOM 515 CA THR A 35 47.665 -6.058 0.982 1.00 0.00 C ATOM 516 C THR A 35 47.644 -5.284 2.308 1.00 0.00 C ATOM 517 O THR A 35 48.681 -5.051 2.930 1.00 0.00 O ATOM 518 CB THR A 35 48.553 -5.335 -0.034 1.00 0.00 C ATOM 519 OG1 THR A 35 48.123 -5.606 -1.357 1.00 0.00 O ATOM 520 CG2 THR A 35 50.013 -5.726 0.061 1.00 0.00 C ATOM 0 H THR A 35 46.112 -5.631 -0.366 1.00 0.00 H new ATOM 0 HA THR A 35 48.074 -7.050 1.172 1.00 0.00 H new ATOM 0 HB THR A 35 48.460 -4.275 0.204 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.346 -5.048 -1.569 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.586 -5.177 -0.686 1.00 0.00 H new ATOM 0 HG22 THR A 35 50.390 -5.486 1.055 1.00 0.00 H new ATOM 0 HG23 THR A 35 50.115 -6.796 -0.117 1.00 0.00 H new ATOM 528 N LYS A 36 46.442 -4.923 2.732 1.00 0.00 N ATOM 529 CA LYS A 36 46.225 -4.212 3.980 1.00 0.00 C ATOM 530 C LYS A 36 45.137 -4.910 4.784 1.00 0.00 C ATOM 531 O LYS A 36 44.425 -4.282 5.566 1.00 0.00 O ATOM 532 CB LYS A 36 45.830 -2.762 3.707 1.00 0.00 C ATOM 533 CG LYS A 36 46.807 -2.031 2.803 1.00 0.00 C ATOM 534 CD LYS A 36 47.823 -1.238 3.607 1.00 0.00 C ATOM 535 CE LYS A 36 49.222 -1.815 3.464 1.00 0.00 C ATOM 536 NZ LYS A 36 50.218 -1.063 4.275 1.00 0.00 N ATOM 0 H LYS A 36 45.585 -5.117 2.215 1.00 0.00 H new ATOM 0 HA LYS A 36 47.152 -4.213 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 36 44.840 -2.743 3.251 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.755 -2.229 4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 36 47.325 -2.750 2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 36 46.260 -1.359 2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.821 -0.200 3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 36 47.535 -1.236 4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 36 49.217 -2.860 3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.518 -1.794 2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 51.159 -1.488 4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 50.242 -0.071 3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.950 -1.104 5.279 1.00 0.00 H new ATOM 550 N ASN A 37 44.999 -6.216 4.562 1.00 0.00 N ATOM 551 CA ASN A 37 43.980 -7.003 5.243 1.00 0.00 C ATOM 552 C ASN A 37 42.626 -6.319 5.097 1.00 0.00 C ATOM 553 O ASN A 37 41.824 -6.289 6.032 1.00 0.00 O ATOM 554 CB ASN A 37 44.326 -7.190 6.726 1.00 0.00 C ATOM 555 CG ASN A 37 45.448 -6.280 7.190 1.00 0.00 C ATOM 556 OD1 ASN A 37 46.613 -6.488 6.850 1.00 0.00 O ATOM 557 ND2 ASN A 37 45.103 -5.264 7.972 1.00 0.00 N ATOM 0 H ASN A 37 45.581 -6.749 3.916 1.00 0.00 H new ATOM 0 HA ASN A 37 43.938 -7.991 4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 37 43.438 -6.999 7.328 1.00 0.00 H new ATOM 0 HB3 ASN A 37 44.611 -8.228 6.899 1.00 0.00 H new ATOM 0 HD21 ASN A 37 45.815 -4.620 8.315 1.00 0.00 H new ATOM 0 HD22 ASN A 37 44.126 -5.128 8.230 1.00 0.00 H new ATOM 564 N TYR A 38 42.394 -5.749 3.916 1.00 0.00 N ATOM 565 CA TYR A 38 41.155 -5.039 3.641 1.00 0.00 C ATOM 566 C TYR A 38 41.003 -3.886 4.621 1.00 0.00 C ATOM 567 O TYR A 38 40.008 -3.791 5.341 1.00 0.00 O ATOM 568 CB TYR A 38 39.957 -5.981 3.749 1.00 0.00 C ATOM 569 CG TYR A 38 39.877 -7.001 2.633 1.00 0.00 C ATOM 570 CD1 TYR A 38 40.741 -8.088 2.597 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.937 -6.876 1.616 1.00 0.00 C ATOM 572 CE1 TYR A 38 40.671 -9.023 1.581 1.00 0.00 C ATOM 573 CE2 TYR A 38 38.860 -7.807 0.597 1.00 0.00 C ATOM 574 CZ TYR A 38 39.730 -8.878 0.584 1.00 0.00 C ATOM 575 OH TYR A 38 39.656 -9.807 -0.429 1.00 0.00 O ATOM 0 H TYR A 38 43.051 -5.767 3.136 1.00 0.00 H new ATOM 0 HA TYR A 38 41.191 -4.649 2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.004 -6.504 4.704 1.00 0.00 H new ATOM 0 HB3 TYR A 38 39.041 -5.390 3.754 1.00 0.00 H new ATOM 0 HD1 TYR A 38 41.480 -8.205 3.376 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.256 -6.038 1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 38 41.350 -9.863 1.568 1.00 0.00 H new ATOM 0 HE2 TYR A 38 38.123 -7.697 -0.185 1.00 0.00 H new ATOM 0 HH TYR A 38 39.909 -9.387 -1.277 1.00 0.00 H new ATOM 585 N ASP A 39 42.010 -3.021 4.654 1.00 0.00 N ATOM 586 CA ASP A 39 42.005 -1.881 5.561 1.00 0.00 C ATOM 587 C ASP A 39 42.021 -0.562 4.804 1.00 0.00 C ATOM 588 O ASP A 39 42.801 -0.377 3.870 1.00 0.00 O ATOM 589 CB ASP A 39 43.210 -1.947 6.499 1.00 0.00 C ATOM 590 CG ASP A 39 43.019 -2.955 7.615 1.00 0.00 C ATOM 591 OD1 ASP A 39 42.877 -4.158 7.312 1.00 0.00 O ATOM 592 OD2 ASP A 39 43.011 -2.540 8.794 1.00 0.00 O ATOM 0 H ASP A 39 42.839 -3.088 4.064 1.00 0.00 H new ATOM 0 HA ASP A 39 41.084 -1.929 6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 39 44.099 -2.208 5.926 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.386 -0.961 6.930 1.00 0.00 H new ATOM 597 N ILE A 40 41.167 0.361 5.230 1.00 0.00 N ATOM 598 CA ILE A 40 41.096 1.668 4.612 1.00 0.00 C ATOM 599 C ILE A 40 42.117 2.575 5.261 1.00 0.00 C ATOM 600 O ILE A 40 42.591 3.541 4.661 1.00 0.00 O ATOM 601 CB ILE A 40 39.696 2.299 4.749 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.257 2.314 6.219 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.689 1.553 3.886 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.414 1.123 6.626 1.00 0.00 C ATOM 0 H ILE A 40 40.515 0.223 6.002 1.00 0.00 H new ATOM 0 HA ILE A 40 41.303 1.549 3.548 1.00 0.00 H new ATOM 0 HB ILE A 40 39.742 3.330 4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.144 2.350 6.851 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.692 3.227 6.409 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.706 2.012 3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 40 38.998 1.601 2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.640 0.511 4.202 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.146 1.210 7.679 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.507 1.095 6.022 1.00 0.00 H new ATOM 0 HD13 ILE A 40 38.982 0.205 6.471 1.00 0.00 H new ATOM 616 N GLY A 41 42.452 2.246 6.502 1.00 0.00 N ATOM 617 CA GLY A 41 43.418 3.026 7.228 1.00 0.00 C ATOM 618 C GLY A 41 44.569 3.436 6.348 1.00 0.00 C ATOM 619 O GLY A 41 44.997 4.590 6.350 1.00 0.00 O ATOM 0 H GLY A 41 42.068 1.451 7.013 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.937 3.914 7.637 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.792 2.449 8.073 1.00 0.00 H new ATOM 623 N ALA A 42 45.059 2.477 5.586 1.00 0.00 N ATOM 624 CA ALA A 42 46.162 2.710 4.670 1.00 0.00 C ATOM 625 C ALA A 42 45.641 3.047 3.285 1.00 0.00 C ATOM 626 O ALA A 42 46.347 3.641 2.470 1.00 0.00 O ATOM 627 CB ALA A 42 47.085 1.501 4.623 1.00 0.00 C ATOM 0 H ALA A 42 44.707 1.520 5.583 1.00 0.00 H new ATOM 0 HA ALA A 42 46.738 3.561 5.033 1.00 0.00 H new ATOM 0 HB1 ALA A 42 47.905 1.696 3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.487 1.311 5.618 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.525 0.629 4.286 1.00 0.00 H new ATOM 633 N ALA A 43 44.387 2.694 3.032 1.00 0.00 N ATOM 634 CA ALA A 43 43.771 2.999 1.752 1.00 0.00 C ATOM 635 C ALA A 43 43.857 4.495 1.509 1.00 0.00 C ATOM 636 O ALA A 43 44.349 4.945 0.475 1.00 0.00 O ATOM 637 CB ALA A 43 42.322 2.533 1.716 1.00 0.00 C ATOM 0 H ALA A 43 43.784 2.201 3.690 1.00 0.00 H new ATOM 0 HA ALA A 43 44.304 2.468 0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.886 2.774 0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.282 1.455 1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.759 3.036 2.502 1.00 0.00 H new ATOM 643 N LEU A 44 43.405 5.261 2.497 1.00 0.00 N ATOM 644 CA LEU A 44 43.457 6.711 2.420 1.00 0.00 C ATOM 645 C LEU A 44 44.810 7.144 1.869 1.00 0.00 C ATOM 646 O LEU A 44 44.905 7.727 0.789 1.00 0.00 O ATOM 647 CB LEU A 44 43.244 7.324 3.807 1.00 0.00 C ATOM 648 CG LEU A 44 41.785 7.601 4.176 1.00 0.00 C ATOM 649 CD1 LEU A 44 40.979 6.310 4.197 1.00 0.00 C ATOM 650 CD2 LEU A 44 41.703 8.307 5.522 1.00 0.00 C ATOM 0 H LEU A 44 42.999 4.898 3.360 1.00 0.00 H new ATOM 0 HA LEU A 44 42.665 7.059 1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.670 6.654 4.553 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.801 8.259 3.863 1.00 0.00 H new ATOM 0 HG LEU A 44 41.357 8.255 3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.945 6.531 4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.010 5.846 3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.404 5.628 4.933 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.659 8.497 5.770 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.150 7.677 6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 44 42.241 9.253 5.470 1.00 0.00 H new ATOM 662 N ASP A 45 45.852 6.852 2.639 1.00 0.00 N ATOM 663 CA ASP A 45 47.218 7.203 2.272 1.00 0.00 C ATOM 664 C ASP A 45 47.487 7.008 0.777 1.00 0.00 C ATOM 665 O ASP A 45 48.308 7.714 0.197 1.00 0.00 O ATOM 666 CB ASP A 45 48.210 6.374 3.094 1.00 0.00 C ATOM 667 CG ASP A 45 49.600 6.362 2.490 1.00 0.00 C ATOM 668 OD1 ASP A 45 49.964 7.350 1.822 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.324 5.362 2.684 1.00 0.00 O ATOM 0 H ASP A 45 45.774 6.367 3.533 1.00 0.00 H new ATOM 0 HA ASP A 45 47.351 8.262 2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 45 48.261 6.774 4.106 1.00 0.00 H new ATOM 0 HB3 ASP A 45 47.844 5.351 3.174 1.00 0.00 H new ATOM 674 N THR A 46 46.822 6.040 0.159 1.00 0.00 N ATOM 675 CA THR A 46 47.041 5.771 -1.263 1.00 0.00 C ATOM 676 C THR A 46 46.013 6.462 -2.160 1.00 0.00 C ATOM 677 O THR A 46 46.261 6.666 -3.349 1.00 0.00 O ATOM 678 CB THR A 46 47.019 4.264 -1.526 1.00 0.00 C ATOM 679 OG1 THR A 46 45.687 3.794 -1.637 1.00 0.00 O ATOM 680 CG2 THR A 46 47.704 3.457 -0.447 1.00 0.00 C ATOM 0 H THR A 46 46.136 5.434 0.609 1.00 0.00 H new ATOM 0 HA THR A 46 48.020 6.180 -1.512 1.00 0.00 H new ATOM 0 HB THR A 46 47.565 4.126 -2.459 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.494 3.577 -2.573 1.00 0.00 H new ATOM 0 HG21 THR A 46 47.652 2.397 -0.697 1.00 0.00 H new ATOM 0 HG22 THR A 46 48.748 3.761 -0.373 1.00 0.00 H new ATOM 0 HG23 THR A 46 47.207 3.630 0.508 1.00 0.00 H new ATOM 688 N ILE A 47 44.856 6.795 -1.605 1.00 0.00 N ATOM 689 CA ILE A 47 43.804 7.432 -2.398 1.00 0.00 C ATOM 690 C ILE A 47 44.010 8.936 -2.512 1.00 0.00 C ATOM 691 O ILE A 47 43.731 9.525 -3.555 1.00 0.00 O ATOM 692 CB ILE A 47 42.380 7.146 -1.860 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.429 6.312 -0.582 1.00 0.00 C ATOM 694 CG2 ILE A 47 41.552 6.431 -2.921 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.093 6.195 0.119 1.00 0.00 C ATOM 0 H ILE A 47 44.620 6.640 -0.625 1.00 0.00 H new ATOM 0 HA ILE A 47 43.883 6.984 -3.389 1.00 0.00 H new ATOM 0 HB ILE A 47 41.911 8.101 -1.623 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.791 5.313 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.151 6.755 0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 47 40.553 6.235 -2.532 1.00 0.00 H new ATOM 0 HG22 ILE A 47 41.479 7.058 -3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.031 5.487 -3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.206 5.589 1.018 1.00 0.00 H new ATOM 0 HD12 ILE A 47 40.738 7.188 0.393 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.372 5.723 -0.549 1.00 0.00 H new ATOM 707 N GLN A 48 44.493 9.560 -1.444 1.00 0.00 N ATOM 708 CA GLN A 48 44.722 11.001 -1.455 1.00 0.00 C ATOM 709 C GLN A 48 45.584 11.437 -0.276 1.00 0.00 C ATOM 710 O GLN A 48 46.677 11.974 -0.450 1.00 0.00 O ATOM 711 CB GLN A 48 43.386 11.747 -1.405 1.00 0.00 C ATOM 712 CG GLN A 48 42.757 11.988 -2.769 1.00 0.00 C ATOM 713 CD GLN A 48 41.389 11.344 -2.902 1.00 0.00 C ATOM 714 OE1 GLN A 48 40.381 11.916 -2.488 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.348 10.147 -3.480 1.00 0.00 N ATOM 0 H GLN A 48 44.732 9.097 -0.567 1.00 0.00 H new ATOM 0 HA GLN A 48 45.248 11.244 -2.378 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.688 11.179 -0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 48 43.537 12.707 -0.912 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.668 13.061 -2.940 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.416 11.596 -3.544 1.00 0.00 H new ATOM 0 HE21 GLN A 48 42.209 9.710 -3.809 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.456 9.666 -3.595 1.00 0.00 H new ATOM 724 N TYR A 49 45.055 11.231 0.921 1.00 0.00 N ATOM 725 CA TYR A 49 45.731 11.626 2.152 1.00 0.00 C ATOM 726 C TYR A 49 47.022 10.845 2.389 1.00 0.00 C ATOM 727 O TYR A 49 47.140 10.127 3.381 1.00 0.00 O ATOM 728 CB TYR A 49 44.785 11.428 3.334 1.00 0.00 C ATOM 729 CG TYR A 49 43.573 12.333 3.295 1.00 0.00 C ATOM 730 CD1 TYR A 49 42.467 12.002 2.524 1.00 0.00 C ATOM 731 CD2 TYR A 49 43.536 13.516 4.024 1.00 0.00 C ATOM 732 CE1 TYR A 49 41.357 12.821 2.479 1.00 0.00 C ATOM 733 CE2 TYR A 49 42.428 14.342 3.984 1.00 0.00 C ATOM 734 CZ TYR A 49 41.341 13.990 3.211 1.00 0.00 C ATOM 735 OH TYR A 49 40.237 14.810 3.169 1.00 0.00 O ATOM 0 H TYR A 49 44.149 10.787 1.068 1.00 0.00 H new ATOM 0 HA TYR A 49 46.005 12.676 2.053 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.453 10.390 3.354 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.331 11.605 4.260 1.00 0.00 H new ATOM 0 HD1 TYR A 49 42.475 11.088 1.949 1.00 0.00 H new ATOM 0 HD2 TYR A 49 44.385 13.794 4.631 1.00 0.00 H new ATOM 0 HE1 TYR A 49 40.505 12.548 1.874 1.00 0.00 H new ATOM 0 HE2 TYR A 49 42.414 15.258 4.555 1.00 0.00 H new ATOM 0 HH TYR A 49 40.388 15.591 3.741 1.00 0.00 H new