USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 37 SER OG : rot 180:sc= 0.11 USER MOD Set 1.2: A 41 LYS NZ :NH3+ 155:sc= 0.0707 (180deg=0) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.35 K(o=-0.35,f=-1) USER MOD Set 2.2: A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.394 X(o=-0.39,f=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.0872 F(o=-1.3,f=-0.087) USER MOD Single : A 10 MET CE :methyl -156:sc= -0.0301 (180deg=-0.506) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -2.18! C(o=-2.2!,f=-4.8!) USER MOD Single : A 19 ASN : amide:sc= -0.282 K(o=-0.28,f=-2.2!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -32.967 34.038 5.381 1.00 0.00 N ATOM 2 CA ALA A 1 -31.507 34.309 5.465 1.00 0.00 C ATOM 3 C ALA A 1 -31.105 34.709 6.880 1.00 0.00 C ATOM 4 O ALA A 1 -31.194 35.878 7.256 1.00 0.00 O ATOM 5 CB ALA A 1 -31.116 35.399 4.480 1.00 0.00 C ATOM 0 H1 ALA A 1 -33.215 33.768 4.408 1.00 0.00 H new ATOM 0 H2 ALA A 1 -33.214 33.263 6.029 1.00 0.00 H new ATOM 0 H3 ALA A 1 -33.495 34.894 5.648 1.00 0.00 H new ATOM 0 HA ALA A 1 -30.977 33.392 5.208 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -30.045 35.587 4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -31.361 35.079 3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -31.662 36.313 4.714 1.00 0.00 H new ATOM 13 N ILE A 2 -30.662 33.729 7.662 1.00 0.00 N ATOM 14 CA ILE A 2 -30.245 33.978 9.038 1.00 0.00 C ATOM 15 C ILE A 2 -28.745 33.772 9.208 1.00 0.00 C ATOM 16 O ILE A 2 -28.258 33.551 10.317 1.00 0.00 O ATOM 17 CB ILE A 2 -30.987 33.058 10.023 1.00 0.00 C ATOM 18 CG1 ILE A 2 -32.485 33.037 9.710 1.00 0.00 C ATOM 19 CG2 ILE A 2 -30.745 33.507 11.456 1.00 0.00 C ATOM 20 CD1 ILE A 2 -32.889 31.927 8.764 1.00 0.00 C ATOM 0 H ILE A 2 -30.583 32.756 7.367 1.00 0.00 H new ATOM 0 HA ILE A 2 -30.494 35.016 9.258 1.00 0.00 H new ATOM 0 HB ILE A 2 -30.599 32.046 9.911 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -33.041 32.930 10.641 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -32.771 33.995 9.276 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -31.277 32.845 12.139 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -29.677 33.471 11.673 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -31.107 34.527 11.584 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -33.964 31.973 8.587 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -32.360 32.045 7.818 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -32.635 30.963 9.205 1.00 0.00 H new ATOM 32 N GLY A 3 -28.017 33.848 8.102 1.00 0.00 N ATOM 33 CA GLY A 3 -26.578 33.670 8.145 1.00 0.00 C ATOM 34 C GLY A 3 -26.176 32.318 8.700 1.00 0.00 C ATOM 35 O GLY A 3 -25.516 32.236 9.737 1.00 0.00 O ATOM 0 H GLY A 3 -28.398 34.030 7.173 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -26.171 33.782 7.140 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -26.136 34.456 8.757 1.00 0.00 H new ATOM 39 N ASN A 4 -26.573 31.253 8.010 1.00 0.00 N ATOM 40 CA ASN A 4 -26.249 29.898 8.442 1.00 0.00 C ATOM 41 C ASN A 4 -26.627 28.881 7.369 1.00 0.00 C ATOM 42 O ASN A 4 -27.542 28.078 7.554 1.00 0.00 O ATOM 43 CB ASN A 4 -26.971 29.573 9.752 1.00 0.00 C ATOM 44 CG ASN A 4 -26.143 28.689 10.663 1.00 0.00 C ATOM 45 OD1 ASN A 4 -25.902 29.025 11.823 1.00 0.00 O ATOM 46 ND2 ASN A 4 -25.700 27.549 10.142 1.00 0.00 N ATOM 0 H ASN A 4 -27.119 31.302 7.150 1.00 0.00 H new ATOM 0 HA ASN A 4 -25.173 29.841 8.606 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -27.212 30.501 10.271 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -27.916 29.077 9.530 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -25.137 26.914 10.708 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -25.923 27.309 9.176 1.00 0.00 H new ATOM 53 N MET A 5 -25.917 28.925 6.243 1.00 0.00 N ATOM 54 CA MET A 5 -26.170 28.016 5.134 1.00 0.00 C ATOM 55 C MET A 5 -26.359 26.579 5.617 1.00 0.00 C ATOM 56 O MET A 5 -25.391 25.892 5.945 1.00 0.00 O ATOM 57 CB MET A 5 -25.019 28.079 4.127 1.00 0.00 C ATOM 58 CG MET A 5 -25.478 28.102 2.679 1.00 0.00 C ATOM 59 SD MET A 5 -26.015 26.483 2.095 1.00 0.00 S ATOM 60 CE MET A 5 -24.652 26.039 1.021 1.00 0.00 C ATOM 0 H MET A 5 -25.158 29.586 6.077 1.00 0.00 H new ATOM 0 HA MET A 5 -27.094 28.333 4.650 1.00 0.00 H new ATOM 0 HB2 MET A 5 -24.423 28.970 4.325 1.00 0.00 H new ATOM 0 HB3 MET A 5 -24.367 27.219 4.279 1.00 0.00 H new ATOM 0 HG2 MET A 5 -26.298 28.812 2.573 1.00 0.00 H new ATOM 0 HG3 MET A 5 -24.663 28.459 2.049 1.00 0.00 H new ATOM 0 HE1 MET A 5 -24.838 25.058 0.583 1.00 0.00 H new ATOM 0 HE2 MET A 5 -24.559 26.779 0.226 1.00 0.00 H new ATOM 0 HE3 MET A 5 -23.728 26.009 1.599 1.00 0.00 H new ATOM 70 N GLU A 6 -27.610 26.134 5.657 1.00 0.00 N ATOM 71 CA GLU A 6 -27.926 24.782 6.100 1.00 0.00 C ATOM 72 C GLU A 6 -29.274 24.328 5.549 1.00 0.00 C ATOM 73 O GLU A 6 -30.033 23.638 6.229 1.00 0.00 O ATOM 74 CB GLU A 6 -27.935 24.713 7.630 1.00 0.00 C ATOM 75 CG GLU A 6 -27.260 23.470 8.187 1.00 0.00 C ATOM 76 CD GLU A 6 -26.860 23.624 9.641 1.00 0.00 C ATOM 77 OE1 GLU A 6 -26.214 24.639 9.974 1.00 0.00 O ATOM 78 OE2 GLU A 6 -27.196 22.731 10.446 1.00 0.00 O ATOM 0 H GLU A 6 -28.422 26.690 5.388 1.00 0.00 H new ATOM 0 HA GLU A 6 -27.156 24.112 5.718 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -27.436 25.597 8.028 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -28.967 24.744 7.981 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -27.935 22.620 8.088 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -26.374 23.245 7.593 1.00 0.00 H new ATOM 85 N GLN A 7 -29.565 24.723 4.313 1.00 0.00 N ATOM 86 CA GLN A 7 -30.822 24.358 3.671 1.00 0.00 C ATOM 87 C GLN A 7 -30.587 23.345 2.552 1.00 0.00 C ATOM 88 O GLN A 7 -29.454 23.143 2.114 1.00 0.00 O ATOM 89 CB GLN A 7 -31.516 25.604 3.116 1.00 0.00 C ATOM 90 CG GLN A 7 -32.947 25.771 3.601 1.00 0.00 C ATOM 91 CD GLN A 7 -33.102 26.918 4.580 1.00 0.00 C ATOM 92 OE1 GLN A 7 -32.796 28.067 4.261 1.00 0.00 O ATOM 93 NE2 GLN A 7 -33.581 26.612 5.781 1.00 0.00 N ATOM 0 H GLN A 7 -28.948 25.295 3.737 1.00 0.00 H new ATOM 0 HA GLN A 7 -31.466 23.898 4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -30.941 26.486 3.398 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -31.514 25.556 2.027 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -33.600 25.939 2.744 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -33.276 24.846 4.076 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -33.822 25.646 6.003 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -33.708 27.343 6.481 1.00 0.00 H new ATOM 102 N PRO A 8 -31.661 22.692 2.073 1.00 0.00 N ATOM 103 CA PRO A 8 -31.568 21.696 1.000 1.00 0.00 C ATOM 104 C PRO A 8 -30.932 22.264 -0.265 1.00 0.00 C ATOM 105 O PRO A 8 -31.628 22.722 -1.169 1.00 0.00 O ATOM 106 CB PRO A 8 -33.028 21.311 0.735 1.00 0.00 C ATOM 107 CG PRO A 8 -33.749 21.666 1.988 1.00 0.00 C ATOM 108 CD PRO A 8 -33.046 22.874 2.539 1.00 0.00 C ATOM 0 HA PRO A 8 -30.938 20.854 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -33.431 21.853 -0.120 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -33.123 20.248 0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -34.798 21.882 1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -33.724 20.841 2.700 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -33.480 23.800 2.163 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -33.104 22.914 3.627 1.00 0.00 H new ATOM 116 N HIS A 9 -29.604 22.234 -0.318 1.00 0.00 N ATOM 117 CA HIS A 9 -28.875 22.747 -1.472 1.00 0.00 C ATOM 118 C HIS A 9 -28.168 21.616 -2.215 1.00 0.00 C ATOM 119 O HIS A 9 -26.943 21.611 -2.342 1.00 0.00 O ATOM 120 CB HIS A 9 -27.860 23.802 -1.030 1.00 0.00 C ATOM 121 CG HIS A 9 -28.487 25.091 -0.596 1.00 0.00 C ATOM 122 ND1 HIS A 9 -29.644 25.334 0.067 1.00 0.00 N flip ATOM 123 CD2 HIS A 9 -27.919 26.323 -0.838 1.00 0.00 C flip ATOM 124 CE1 HIS A 9 -29.749 26.695 0.212 1.00 0.00 C flip ATOM 125 NE2 HIS A 9 -28.697 27.269 -0.341 1.00 0.00 N flip ATOM 0 H HIS A 9 -29.012 21.860 0.424 1.00 0.00 H new ATOM 0 HA HIS A 9 -29.592 23.208 -2.151 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -27.266 23.401 -0.208 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -27.173 24.000 -1.853 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -26.984 26.490 -1.353 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -30.562 27.213 0.700 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -28.515 28.272 -0.378 1.00 0.00 H new ATOM 134 N MET A 10 -28.950 20.660 -2.704 1.00 0.00 N ATOM 135 CA MET A 10 -28.403 19.523 -3.436 1.00 0.00 C ATOM 136 C MET A 10 -27.417 18.742 -2.571 1.00 0.00 C ATOM 137 O MET A 10 -26.237 18.626 -2.906 1.00 0.00 O ATOM 138 CB MET A 10 -27.717 19.998 -4.718 1.00 0.00 C ATOM 139 CG MET A 10 -28.685 20.281 -5.857 1.00 0.00 C ATOM 140 SD MET A 10 -28.118 19.620 -7.436 1.00 0.00 S ATOM 141 CE MET A 10 -26.474 20.324 -7.528 1.00 0.00 C ATOM 0 H MET A 10 -29.965 20.650 -2.607 1.00 0.00 H new ATOM 0 HA MET A 10 -29.227 18.860 -3.700 1.00 0.00 H new ATOM 0 HB2 MET A 10 -27.148 20.903 -4.502 1.00 0.00 H new ATOM 0 HB3 MET A 10 -27.002 19.241 -5.040 1.00 0.00 H new ATOM 0 HG2 MET A 10 -29.657 19.851 -5.617 1.00 0.00 H new ATOM 0 HG3 MET A 10 -28.826 21.358 -5.949 1.00 0.00 H new ATOM 0 HE1 MET A 10 -26.160 20.381 -8.570 1.00 0.00 H new ATOM 0 HE2 MET A 10 -26.482 21.325 -7.096 1.00 0.00 H new ATOM 0 HE3 MET A 10 -25.777 19.695 -6.973 1.00 0.00 H new ATOM 151 N ASP A 11 -27.909 18.208 -1.458 1.00 0.00 N ATOM 152 CA ASP A 11 -27.072 17.438 -0.546 1.00 0.00 C ATOM 153 C ASP A 11 -27.406 15.950 -0.627 1.00 0.00 C ATOM 154 O ASP A 11 -27.674 15.305 0.388 1.00 0.00 O ATOM 155 CB ASP A 11 -27.255 17.939 0.889 1.00 0.00 C ATOM 156 CG ASP A 11 -25.954 17.946 1.669 1.00 0.00 C ATOM 157 OD1 ASP A 11 -25.009 18.638 1.239 1.00 0.00 O ATOM 158 OD2 ASP A 11 -25.883 17.260 2.711 1.00 0.00 O ATOM 0 H ASP A 11 -28.883 18.294 -1.166 1.00 0.00 H new ATOM 0 HA ASP A 11 -26.031 17.574 -0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -27.669 18.947 0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -27.980 17.307 1.402 1.00 0.00 H new ATOM 163 N SER A 12 -27.386 15.412 -1.843 1.00 0.00 N ATOM 164 CA SER A 12 -27.685 14.001 -2.059 1.00 0.00 C ATOM 165 C SER A 12 -26.402 13.183 -2.172 1.00 0.00 C ATOM 166 O SER A 12 -25.304 13.701 -1.974 1.00 0.00 O ATOM 167 CB SER A 12 -28.530 13.828 -3.323 1.00 0.00 C ATOM 168 OG SER A 12 -29.910 13.747 -3.007 1.00 0.00 O ATOM 0 H SER A 12 -27.166 15.932 -2.693 1.00 0.00 H new ATOM 0 HA SER A 12 -28.249 13.637 -1.200 1.00 0.00 H new ATOM 0 HB2 SER A 12 -28.357 14.666 -3.998 1.00 0.00 H new ATOM 0 HB3 SER A 12 -28.221 12.925 -3.850 1.00 0.00 H new ATOM 0 HG SER A 12 -30.429 13.638 -3.831 1.00 0.00 H new ATOM 174 N ARG A 13 -26.551 11.901 -2.494 1.00 0.00 N ATOM 175 CA ARG A 13 -25.407 11.007 -2.636 1.00 0.00 C ATOM 176 C ARG A 13 -24.659 10.860 -1.312 1.00 0.00 C ATOM 177 O ARG A 13 -23.494 11.241 -1.199 1.00 0.00 O ATOM 178 CB ARG A 13 -24.457 11.524 -3.718 1.00 0.00 C ATOM 179 CG ARG A 13 -25.097 11.623 -5.093 1.00 0.00 C ATOM 180 CD ARG A 13 -25.515 10.257 -5.612 1.00 0.00 C ATOM 181 NE ARG A 13 -25.424 10.173 -7.069 1.00 0.00 N ATOM 182 CZ ARG A 13 -26.024 9.233 -7.797 1.00 0.00 C ATOM 183 NH1 ARG A 13 -26.756 8.296 -7.208 1.00 0.00 N ATOM 184 NH2 ARG A 13 -25.890 9.231 -9.115 1.00 0.00 N ATOM 0 H ARG A 13 -27.454 11.458 -2.662 1.00 0.00 H new ATOM 0 HA ARG A 13 -25.781 10.027 -2.931 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -24.088 12.507 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -23.592 10.864 -3.776 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -25.968 12.277 -5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -24.395 12.079 -5.791 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -24.883 9.490 -5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -26.538 10.048 -5.300 1.00 0.00 H new ATOM 0 HE ARG A 13 -24.868 10.876 -7.556 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -26.861 8.294 -6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -27.214 7.578 -7.770 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -25.328 9.949 -9.572 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -26.349 8.511 -9.673 1.00 0.00 H new ATOM 198 N ILE A 14 -25.339 10.305 -0.314 1.00 0.00 N ATOM 199 CA ILE A 14 -24.743 10.106 0.998 1.00 0.00 C ATOM 200 C ILE A 14 -24.507 8.626 1.281 1.00 0.00 C ATOM 201 O ILE A 14 -23.631 8.269 2.069 1.00 0.00 O ATOM 202 CB ILE A 14 -25.624 10.694 2.115 1.00 0.00 C ATOM 203 CG1 ILE A 14 -26.025 12.132 1.779 1.00 0.00 C ATOM 204 CG2 ILE A 14 -24.896 10.641 3.449 1.00 0.00 C ATOM 205 CD1 ILE A 14 -24.843 13.045 1.535 1.00 0.00 C ATOM 0 H ILE A 14 -26.305 9.985 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 14 -23.786 10.628 0.987 1.00 0.00 H new ATOM 0 HB ILE A 14 -26.530 10.093 2.193 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -26.659 12.127 0.893 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -26.623 12.535 2.596 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -25.533 11.061 4.228 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -24.659 9.606 3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -23.974 11.219 3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -25.200 14.048 1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -24.220 13.080 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.257 12.665 0.698 1.00 0.00 H new ATOM 217 N GLY A 15 -25.294 7.769 0.638 1.00 0.00 N ATOM 218 CA GLY A 15 -25.150 6.342 0.844 1.00 0.00 C ATOM 219 C GLY A 15 -24.044 5.730 0.004 1.00 0.00 C ATOM 220 O GLY A 15 -23.882 4.510 -0.015 1.00 0.00 O ATOM 0 H GLY A 15 -26.026 8.037 -0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.946 6.151 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -26.093 5.849 0.608 1.00 0.00 H new ATOM 224 N TRP A 16 -23.276 6.566 -0.692 1.00 0.00 N ATOM 225 CA TRP A 16 -22.184 6.069 -1.523 1.00 0.00 C ATOM 226 C TRP A 16 -21.290 5.132 -0.719 1.00 0.00 C ATOM 227 O TRP A 16 -20.955 4.031 -1.166 1.00 0.00 O ATOM 228 CB TRP A 16 -21.361 7.214 -2.121 1.00 0.00 C ATOM 229 CG TRP A 16 -20.918 8.239 -1.123 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.710 9.130 -0.467 1.00 0.00 C ATOM 231 CD2 TRP A 16 -19.579 8.485 -0.680 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.950 9.917 0.364 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.637 9.541 0.251 1.00 0.00 C ATOM 234 CE3 TRP A 16 -18.338 7.916 -0.976 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -18.501 10.037 0.885 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -17.211 8.411 -0.347 1.00 0.00 C ATOM 237 CH2 TRP A 16 -17.300 9.462 0.576 1.00 0.00 C ATOM 0 H TRP A 16 -23.388 7.580 -0.697 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.624 5.514 -2.351 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -20.481 6.797 -2.611 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.952 7.707 -2.893 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.781 9.207 -0.583 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -21.305 10.660 0.966 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -18.260 7.104 -1.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -18.566 10.847 1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -16.246 7.981 -0.570 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -16.401 9.825 1.053 1.00 0.00 H new ATOM 248 N LEU A 17 -20.938 5.567 0.481 1.00 0.00 N ATOM 249 CA LEU A 17 -20.114 4.759 1.374 1.00 0.00 C ATOM 250 C LEU A 17 -20.876 3.504 1.775 1.00 0.00 C ATOM 251 O LEU A 17 -20.291 2.495 2.169 1.00 0.00 O ATOM 252 CB LEU A 17 -19.725 5.553 2.620 1.00 0.00 C ATOM 253 CG LEU A 17 -19.090 6.916 2.344 1.00 0.00 C ATOM 254 CD1 LEU A 17 -20.019 8.038 2.783 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.744 7.032 3.043 1.00 0.00 C ATOM 0 H LEU A 17 -21.209 6.474 0.861 1.00 0.00 H new ATOM 0 HA LEU A 17 -19.201 4.479 0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.615 5.701 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.029 4.957 3.210 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.927 7.006 1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -19.549 9.000 2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -20.958 7.969 2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -20.216 7.950 3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -17.309 8.009 2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.881 6.918 4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -17.076 6.252 2.678 1.00 0.00 H new ATOM 267 N HIS A 18 -22.193 3.592 1.658 1.00 0.00 N ATOM 268 CA HIS A 18 -23.088 2.503 1.980 1.00 0.00 C ATOM 269 C HIS A 18 -23.365 1.645 0.748 1.00 0.00 C ATOM 270 O HIS A 18 -24.333 0.885 0.710 1.00 0.00 O ATOM 271 CB HIS A 18 -24.392 3.078 2.513 1.00 0.00 C ATOM 272 CG HIS A 18 -24.219 4.061 3.631 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.553 5.262 3.489 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.644 4.022 4.916 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.575 5.916 4.636 1.00 0.00 C ATOM 276 NE2 HIS A 18 -24.233 5.186 5.518 1.00 0.00 N ATOM 0 H HIS A 18 -22.670 4.433 1.333 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.622 1.870 2.735 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.922 3.565 1.695 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -25.023 2.259 2.859 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.203 3.223 5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -23.131 6.883 4.821 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.408 5.445 6.489 1.00 0.00 H new ATOM 285 N ASN A 19 -22.508 1.780 -0.256 1.00 0.00 N ATOM 286 CA ASN A 19 -22.646 1.031 -1.495 1.00 0.00 C ATOM 287 C ASN A 19 -21.358 0.281 -1.809 1.00 0.00 C ATOM 288 O ASN A 19 -21.385 -0.892 -2.179 1.00 0.00 O ATOM 289 CB ASN A 19 -22.993 1.979 -2.645 1.00 0.00 C ATOM 290 CG ASN A 19 -24.168 1.488 -3.468 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.615 0.350 -3.317 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.674 2.346 -4.346 1.00 0.00 N ATOM 0 H ASN A 19 -21.704 2.407 -0.234 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.451 0.306 -1.376 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.223 2.965 -2.242 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -22.123 2.094 -3.292 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -25.465 2.072 -4.929 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -24.272 3.279 -4.437 1.00 0.00 H new ATOM 299 N LEU A 20 -20.231 0.969 -1.657 1.00 0.00 N ATOM 300 CA LEU A 20 -18.928 0.363 -1.921 1.00 0.00 C ATOM 301 C LEU A 20 -18.662 -0.779 -0.950 1.00 0.00 C ATOM 302 O LEU A 20 -18.011 -1.764 -1.296 1.00 0.00 O ATOM 303 CB LEU A 20 -17.807 1.403 -1.814 1.00 0.00 C ATOM 304 CG LEU A 20 -18.196 2.840 -2.176 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.971 3.741 -2.162 1.00 0.00 C ATOM 306 CD2 LEU A 20 -18.878 2.886 -3.537 1.00 0.00 C ATOM 0 H LEU A 20 -20.192 1.942 -1.354 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.944 -0.030 -2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.426 1.396 -0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -16.987 1.094 -2.462 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.901 3.204 -1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -17.265 4.758 -2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.526 3.734 -1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -16.243 3.377 -2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -19.146 3.915 -3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -18.198 2.503 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.779 2.273 -3.514 1.00 0.00 H new ATOM 318 N GLY A 21 -19.172 -0.640 0.270 1.00 0.00 N ATOM 319 CA GLY A 21 -18.979 -1.666 1.277 1.00 0.00 C ATOM 320 C GLY A 21 -19.547 -3.009 0.859 1.00 0.00 C ATOM 321 O GLY A 21 -19.042 -4.058 1.265 1.00 0.00 O ATOM 0 H GLY A 21 -19.716 0.166 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.914 -1.774 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.451 -1.350 2.207 1.00 0.00 H new ATOM 325 N ASP A 22 -20.599 -2.981 0.049 1.00 0.00 N ATOM 326 CA ASP A 22 -21.236 -4.206 -0.420 1.00 0.00 C ATOM 327 C ASP A 22 -20.742 -4.583 -1.814 1.00 0.00 C ATOM 328 O ASP A 22 -20.684 -5.761 -2.165 1.00 0.00 O ATOM 329 CB ASP A 22 -22.757 -4.043 -0.433 1.00 0.00 C ATOM 330 CG ASP A 22 -23.480 -5.314 -0.033 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.393 -6.308 -0.786 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.131 -5.318 1.032 1.00 0.00 O ATOM 0 H ASP A 22 -21.029 -2.123 -0.297 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.968 -5.008 0.268 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.039 -3.239 0.247 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.079 -3.744 -1.431 1.00 0.00 H new ATOM 337 N GLN A 23 -20.386 -3.575 -2.603 1.00 0.00 N ATOM 338 CA GLN A 23 -19.898 -3.802 -3.958 1.00 0.00 C ATOM 339 C GLN A 23 -18.543 -4.499 -3.938 1.00 0.00 C ATOM 340 O GLN A 23 -18.213 -5.263 -4.846 1.00 0.00 O ATOM 341 CB GLN A 23 -19.791 -2.475 -4.714 1.00 0.00 C ATOM 342 CG GLN A 23 -21.100 -2.027 -5.343 1.00 0.00 C ATOM 343 CD GLN A 23 -21.304 -2.595 -6.733 1.00 0.00 C ATOM 344 OE1 GLN A 23 -21.681 -3.756 -6.893 1.00 0.00 O ATOM 345 NE2 GLN A 23 -21.055 -1.777 -7.749 1.00 0.00 N ATOM 0 H GLN A 23 -20.426 -2.594 -2.328 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.611 -4.448 -4.471 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.444 -1.702 -4.028 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.036 -2.571 -5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.929 -2.333 -4.705 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -21.121 -0.938 -5.393 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -20.744 -0.822 -7.571 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -21.175 -2.104 -8.708 1.00 0.00 H new ATOM 354 N ILE A 24 -17.760 -4.232 -2.899 1.00 0.00 N ATOM 355 CA ILE A 24 -16.439 -4.836 -2.762 1.00 0.00 C ATOM 356 C ILE A 24 -16.475 -6.025 -1.810 1.00 0.00 C ATOM 357 O ILE A 24 -16.007 -7.115 -2.142 1.00 0.00 O ATOM 358 CB ILE A 24 -15.404 -3.815 -2.251 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.484 -2.523 -3.066 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.003 -4.404 -2.317 1.00 0.00 C ATOM 361 CD1 ILE A 24 -14.797 -1.348 -2.405 1.00 0.00 C ATOM 0 H ILE A 24 -18.016 -3.602 -2.139 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.143 -5.177 -3.754 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.630 -3.580 -1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.035 -2.692 -4.045 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -16.532 -2.273 -3.234 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.283 -3.671 -1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.955 -5.299 -1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.766 -4.664 -3.349 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.894 -0.466 -3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -15.261 -1.152 -1.438 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.741 -1.578 -2.261 1.00 0.00 H new ATOM 373 N GLY A 25 -17.034 -5.811 -0.623 1.00 0.00 N ATOM 374 CA GLY A 25 -17.121 -6.875 0.360 1.00 0.00 C ATOM 375 C GLY A 25 -16.244 -6.621 1.571 1.00 0.00 C ATOM 376 O GLY A 25 -15.018 -6.601 1.465 1.00 0.00 O ATOM 0 H GLY A 25 -17.428 -4.919 -0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.157 -6.984 0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -16.831 -7.818 -0.103 1.00 0.00 H new ATOM 380 N LYS A 26 -16.874 -6.426 2.725 1.00 0.00 N ATOM 381 CA LYS A 26 -16.145 -6.172 3.962 1.00 0.00 C ATOM 382 C LYS A 26 -16.358 -7.308 4.962 1.00 0.00 C ATOM 383 O LYS A 26 -17.489 -7.581 5.367 1.00 0.00 O ATOM 384 CB LYS A 26 -16.595 -4.844 4.577 1.00 0.00 C ATOM 385 CG LYS A 26 -15.442 -3.922 4.944 1.00 0.00 C ATOM 386 CD LYS A 26 -15.680 -3.236 6.282 1.00 0.00 C ATOM 387 CE LYS A 26 -14.770 -2.031 6.462 1.00 0.00 C ATOM 388 NZ LYS A 26 -15.545 -0.769 6.614 1.00 0.00 N ATOM 0 H LYS A 26 -17.889 -6.439 2.829 1.00 0.00 H new ATOM 0 HA LYS A 26 -15.082 -6.115 3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -17.250 -4.331 3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -17.185 -5.048 5.471 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.516 -4.495 4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -15.315 -3.170 4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.721 -2.920 6.350 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.509 -3.946 7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.141 -2.179 7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.104 -1.947 5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.889 0.029 6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -16.126 -0.614 5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.162 -0.839 7.448 1.00 0.00 H new ATOM 402 N PRO A 27 -15.275 -7.992 5.376 1.00 0.00 N ATOM 403 CA PRO A 27 -15.364 -9.100 6.332 1.00 0.00 C ATOM 404 C PRO A 27 -16.083 -8.699 7.616 1.00 0.00 C ATOM 405 O PRO A 27 -17.146 -9.234 7.936 1.00 0.00 O ATOM 406 CB PRO A 27 -13.900 -9.444 6.624 1.00 0.00 C ATOM 407 CG PRO A 27 -13.151 -8.960 5.433 1.00 0.00 C ATOM 408 CD PRO A 27 -13.885 -7.741 4.950 1.00 0.00 C ATOM 0 HA PRO A 27 -15.938 -9.936 5.932 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.553 -8.956 7.535 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.766 -10.516 6.766 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -12.120 -8.718 5.692 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -13.113 -9.726 4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -13.486 -6.829 5.394 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -13.810 -7.628 3.868 1.00 0.00 H new ATOM 416 N TYR A 28 -15.499 -7.756 8.348 1.00 0.00 N ATOM 417 CA TYR A 28 -16.089 -7.285 9.598 1.00 0.00 C ATOM 418 C TYR A 28 -15.354 -6.052 10.120 1.00 0.00 C ATOM 419 O TYR A 28 -15.263 -5.843 11.328 1.00 0.00 O ATOM 420 CB TYR A 28 -16.062 -8.394 10.654 1.00 0.00 C ATOM 421 CG TYR A 28 -14.836 -9.280 10.586 1.00 0.00 C ATOM 422 CD1 TYR A 28 -13.581 -8.746 10.317 1.00 0.00 C ATOM 423 CD2 TYR A 28 -14.935 -10.649 10.792 1.00 0.00 C ATOM 424 CE1 TYR A 28 -12.461 -9.552 10.253 1.00 0.00 C ATOM 425 CE2 TYR A 28 -13.819 -11.462 10.730 1.00 0.00 C ATOM 426 CZ TYR A 28 -12.584 -10.910 10.461 1.00 0.00 C ATOM 427 OH TYR A 28 -11.472 -11.717 10.399 1.00 0.00 O ATOM 0 H TYR A 28 -14.620 -7.303 8.099 1.00 0.00 H new ATOM 0 HA TYR A 28 -17.125 -7.010 9.397 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -16.115 -7.940 11.644 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -16.952 -9.013 10.539 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -13.480 -7.683 10.155 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.900 -11.086 11.004 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -11.494 -9.121 10.041 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -13.914 -12.526 10.892 1.00 0.00 H new ATOM 0 HH TYR A 28 -11.732 -12.646 10.570 1.00 0.00 H new ATOM 437 N ASN A 29 -14.838 -5.243 9.201 1.00 0.00 N ATOM 438 CA ASN A 29 -14.115 -4.027 9.560 1.00 0.00 C ATOM 439 C ASN A 29 -12.975 -4.331 10.538 1.00 0.00 C ATOM 440 O ASN A 29 -11.836 -4.543 10.126 1.00 0.00 O ATOM 441 CB ASN A 29 -15.081 -2.999 10.157 1.00 0.00 C ATOM 442 CG ASN A 29 -14.371 -1.783 10.725 1.00 0.00 C ATOM 443 OD1 ASN A 29 -13.285 -1.419 10.278 1.00 0.00 O ATOM 444 ND2 ASN A 29 -14.986 -1.150 11.716 1.00 0.00 N ATOM 0 H ASN A 29 -14.907 -5.408 8.197 1.00 0.00 H new ATOM 0 HA ASN A 29 -13.673 -3.610 8.655 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -15.783 -2.677 9.388 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -15.667 -3.473 10.945 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -14.558 -0.326 12.138 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -15.887 -1.487 12.055 1.00 0.00 H new ATOM 451 N SER A 30 -13.288 -4.352 11.832 1.00 0.00 N ATOM 452 CA SER A 30 -12.287 -4.632 12.854 1.00 0.00 C ATOM 453 C SER A 30 -12.932 -5.250 14.093 1.00 0.00 C ATOM 454 O SER A 30 -12.624 -4.867 15.221 1.00 0.00 O ATOM 455 CB SER A 30 -11.546 -3.348 13.235 1.00 0.00 C ATOM 456 OG SER A 30 -12.400 -2.220 13.148 1.00 0.00 O ATOM 0 H SER A 30 -14.225 -4.179 12.195 1.00 0.00 H new ATOM 0 HA SER A 30 -11.574 -5.347 12.444 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.158 -3.436 14.250 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.689 -3.210 12.576 1.00 0.00 H new ATOM 0 HG SER A 30 -11.903 -1.413 13.398 1.00 0.00 H new ATOM 462 N SER A 31 -13.828 -6.206 13.872 1.00 0.00 N ATOM 463 CA SER A 31 -14.516 -6.878 14.969 1.00 0.00 C ATOM 464 C SER A 31 -14.265 -8.382 14.928 1.00 0.00 C ATOM 465 O SER A 31 -13.938 -8.938 13.880 1.00 0.00 O ATOM 466 CB SER A 31 -16.018 -6.595 14.904 1.00 0.00 C ATOM 467 OG SER A 31 -16.538 -6.309 16.192 1.00 0.00 O ATOM 0 H SER A 31 -14.095 -6.533 12.943 1.00 0.00 H new ATOM 0 HA SER A 31 -14.121 -6.489 15.908 1.00 0.00 H new ATOM 0 HB2 SER A 31 -16.204 -5.753 14.238 1.00 0.00 H new ATOM 0 HB3 SER A 31 -16.536 -7.456 14.482 1.00 0.00 H new ATOM 0 HG SER A 31 -17.499 -6.130 16.124 1.00 0.00 H new ATOM 473 N GLY A 32 -14.419 -9.034 16.075 1.00 0.00 N ATOM 474 CA GLY A 32 -14.205 -10.468 16.149 1.00 0.00 C ATOM 475 C GLY A 32 -15.408 -11.261 15.679 1.00 0.00 C ATOM 476 O GLY A 32 -15.263 -12.351 15.126 1.00 0.00 O ATOM 0 H GLY A 32 -14.688 -8.595 16.956 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.339 -10.734 15.543 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.971 -10.744 17.177 1.00 0.00 H new ATOM 480 N LEU A 33 -16.599 -10.713 15.900 1.00 0.00 N ATOM 481 CA LEU A 33 -17.832 -11.378 15.496 1.00 0.00 C ATOM 482 C LEU A 33 -17.964 -11.402 13.975 1.00 0.00 C ATOM 483 O LEU A 33 -17.182 -10.770 13.265 1.00 0.00 O ATOM 484 CB LEU A 33 -19.042 -10.674 16.115 1.00 0.00 C ATOM 485 CG LEU A 33 -20.077 -11.605 16.754 1.00 0.00 C ATOM 486 CD1 LEU A 33 -20.519 -11.069 18.106 1.00 0.00 C ATOM 487 CD2 LEU A 33 -21.274 -11.783 15.830 1.00 0.00 C ATOM 0 H LEU A 33 -16.736 -9.811 16.356 1.00 0.00 H new ATOM 0 HA LEU A 33 -17.796 -12.406 15.855 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -18.688 -9.975 16.873 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -19.535 -10.084 15.342 1.00 0.00 H new ATOM 0 HG LEU A 33 -19.614 -12.579 16.909 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -21.254 -11.745 18.543 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -19.656 -10.995 18.768 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.964 -10.082 17.978 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -22.000 -12.447 16.299 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -21.737 -10.814 15.643 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -20.944 -12.215 14.886 1.00 0.00 H new ATOM 499 N GLY A 34 -18.955 -12.138 13.483 1.00 0.00 N ATOM 500 CA GLY A 34 -19.170 -12.231 12.051 1.00 0.00 C ATOM 501 C GLY A 34 -20.595 -11.895 11.655 1.00 0.00 C ATOM 502 O GLY A 34 -21.044 -10.762 11.827 1.00 0.00 O ATOM 0 H GLY A 34 -19.613 -12.672 14.051 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -18.485 -11.555 11.539 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.931 -13.240 11.716 1.00 0.00 H new ATOM 506 N GLY A 35 -21.307 -12.882 11.123 1.00 0.00 N ATOM 507 CA GLY A 35 -22.681 -12.667 10.710 1.00 0.00 C ATOM 508 C GLY A 35 -23.334 -13.933 10.183 1.00 0.00 C ATOM 509 O GLY A 35 -24.216 -14.493 10.831 1.00 0.00 O ATOM 0 H GLY A 35 -20.957 -13.828 10.970 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -23.256 -12.290 11.555 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -22.709 -11.899 9.937 1.00 0.00 H new ATOM 513 N PRO A 36 -22.918 -14.409 8.997 1.00 0.00 N ATOM 514 CA PRO A 36 -23.477 -15.621 8.390 1.00 0.00 C ATOM 515 C PRO A 36 -23.132 -16.878 9.183 1.00 0.00 C ATOM 516 O PRO A 36 -23.924 -17.818 9.253 1.00 0.00 O ATOM 517 CB PRO A 36 -22.826 -15.673 6.999 1.00 0.00 C ATOM 518 CG PRO A 36 -22.225 -14.322 6.788 1.00 0.00 C ATOM 519 CD PRO A 36 -21.879 -13.807 8.153 1.00 0.00 C ATOM 0 HA PRO A 36 -24.566 -15.588 8.360 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -22.066 -16.452 6.951 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -23.564 -15.899 6.229 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -21.338 -14.384 6.158 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -22.927 -13.656 6.286 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -20.879 -14.114 8.460 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -21.905 -12.718 8.194 1.00 0.00 H new ATOM 527 N SER A 37 -21.941 -16.888 9.777 1.00 0.00 N ATOM 528 CA SER A 37 -21.485 -18.030 10.562 1.00 0.00 C ATOM 529 C SER A 37 -22.473 -18.363 11.677 1.00 0.00 C ATOM 530 O SER A 37 -23.000 -19.474 11.738 1.00 0.00 O ATOM 531 CB SER A 37 -20.105 -17.749 11.155 1.00 0.00 C ATOM 532 OG SER A 37 -19.307 -18.920 11.172 1.00 0.00 O ATOM 0 H SER A 37 -21.275 -16.117 9.729 1.00 0.00 H new ATOM 0 HA SER A 37 -21.420 -18.890 9.895 1.00 0.00 H new ATOM 0 HB2 SER A 37 -19.607 -16.974 10.572 1.00 0.00 H new ATOM 0 HB3 SER A 37 -20.213 -17.365 12.169 1.00 0.00 H new ATOM 0 HG SER A 37 -18.429 -18.712 11.554 1.00 0.00 H new ATOM 538 N ILE A 38 -22.720 -17.397 12.554 1.00 0.00 N ATOM 539 CA ILE A 38 -23.627 -17.574 13.652 1.00 0.00 C ATOM 540 C ILE A 38 -25.056 -17.789 13.141 1.00 0.00 C ATOM 541 O ILE A 38 -25.733 -18.735 13.548 1.00 0.00 O ATOM 542 CB ILE A 38 -23.551 -16.350 14.601 1.00 0.00 C ATOM 543 CG1 ILE A 38 -24.846 -16.198 15.368 1.00 0.00 C ATOM 544 CG2 ILE A 38 -23.243 -15.064 13.842 1.00 0.00 C ATOM 545 CD1 ILE A 38 -24.660 -15.813 16.820 1.00 0.00 C ATOM 0 H ILE A 38 -22.290 -16.473 12.513 1.00 0.00 H new ATOM 0 HA ILE A 38 -23.338 -18.463 14.212 1.00 0.00 H new ATOM 0 HB ILE A 38 -22.735 -16.529 15.301 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -25.460 -15.442 14.878 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -25.397 -17.137 15.320 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -23.198 -14.230 14.542 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -22.284 -15.163 13.333 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -24.026 -14.879 13.107 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -25.634 -15.724 17.300 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -24.074 -16.579 17.327 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -24.138 -14.858 16.879 1.00 0.00 H new ATOM 557 N LYS A 39 -25.502 -16.917 12.242 1.00 0.00 N ATOM 558 CA LYS A 39 -26.844 -17.023 11.678 1.00 0.00 C ATOM 559 C LYS A 39 -27.124 -18.445 11.198 1.00 0.00 C ATOM 560 O LYS A 39 -28.268 -18.897 11.198 1.00 0.00 O ATOM 561 CB LYS A 39 -27.014 -16.038 10.519 1.00 0.00 C ATOM 562 CG LYS A 39 -28.401 -15.421 10.443 1.00 0.00 C ATOM 563 CD LYS A 39 -28.340 -13.967 10.002 1.00 0.00 C ATOM 564 CE LYS A 39 -29.661 -13.254 10.250 1.00 0.00 C ATOM 565 NZ LYS A 39 -29.645 -12.480 11.522 1.00 0.00 N ATOM 0 H LYS A 39 -24.956 -16.131 11.889 1.00 0.00 H new ATOM 0 HA LYS A 39 -27.560 -16.777 12.463 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -26.276 -15.242 10.619 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -26.803 -16.553 9.582 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -29.015 -15.989 9.744 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -28.884 -15.487 11.418 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -27.542 -13.455 10.541 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -28.092 -13.917 8.942 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -29.872 -12.581 9.419 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -30.468 -13.986 10.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -30.563 -12.009 11.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -29.469 -13.125 12.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -28.892 -11.764 11.483 1.00 0.00 H new ATOM 579 N ASP A 40 -26.068 -19.144 10.792 1.00 0.00 N ATOM 580 CA ASP A 40 -26.199 -20.515 10.315 1.00 0.00 C ATOM 581 C ASP A 40 -25.975 -21.513 11.446 1.00 0.00 C ATOM 582 O ASP A 40 -26.428 -22.656 11.375 1.00 0.00 O ATOM 583 CB ASP A 40 -25.209 -20.781 9.178 1.00 0.00 C ATOM 584 CG ASP A 40 -25.752 -20.358 7.828 1.00 0.00 C ATOM 585 OD1 ASP A 40 -26.087 -19.165 7.670 1.00 0.00 O ATOM 586 OD2 ASP A 40 -25.845 -21.219 6.928 1.00 0.00 O ATOM 0 H ASP A 40 -25.114 -18.783 10.784 1.00 0.00 H new ATOM 0 HA ASP A 40 -27.214 -20.644 9.940 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -24.280 -20.247 9.376 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -24.966 -21.843 9.152 1.00 0.00 H new ATOM 591 N LYS A 41 -25.288 -21.073 12.495 1.00 0.00 N ATOM 592 CA LYS A 41 -25.023 -21.929 13.642 1.00 0.00 C ATOM 593 C LYS A 41 -26.296 -22.127 14.458 1.00 0.00 C ATOM 594 O LYS A 41 -26.407 -23.072 15.238 1.00 0.00 O ATOM 595 CB LYS A 41 -23.921 -21.326 14.515 1.00 0.00 C ATOM 596 CG LYS A 41 -22.798 -22.300 14.831 1.00 0.00 C ATOM 597 CD LYS A 41 -21.666 -22.194 13.823 1.00 0.00 C ATOM 598 CE LYS A 41 -20.505 -21.381 14.371 1.00 0.00 C ATOM 599 NZ LYS A 41 -20.572 -19.956 13.944 1.00 0.00 N ATOM 0 H LYS A 41 -24.906 -20.130 12.573 1.00 0.00 H new ATOM 0 HA LYS A 41 -24.685 -22.900 13.280 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -23.504 -20.455 14.010 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -24.360 -20.974 15.449 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -22.415 -22.102 15.832 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -23.188 -23.318 14.835 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -21.319 -23.193 13.558 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -22.035 -21.732 12.908 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -20.507 -21.434 15.460 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -19.565 -21.817 14.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -20.062 -19.364 14.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -20.135 -19.854 13.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -21.566 -19.654 13.897 1.00 0.00 H new ATOM 613 N TYR A 42 -27.260 -21.229 14.262 1.00 0.00 N ATOM 614 CA TYR A 42 -28.534 -21.310 14.973 1.00 0.00 C ATOM 615 C TYR A 42 -29.689 -20.910 14.061 1.00 0.00 C ATOM 616 O TYR A 42 -30.729 -20.462 14.587 1.00 0.00 O ATOM 617 CB TYR A 42 -28.521 -20.416 16.218 1.00 0.00 C ATOM 618 CG TYR A 42 -27.159 -20.274 16.857 1.00 0.00 C ATOM 619 CD1 TYR A 42 -26.251 -19.336 16.387 1.00 0.00 C ATOM 620 CD2 TYR A 42 -26.779 -21.081 17.922 1.00 0.00 C ATOM 621 CE1 TYR A 42 -25.002 -19.203 16.961 1.00 0.00 C ATOM 622 CE2 TYR A 42 -25.531 -20.952 18.503 1.00 0.00 C ATOM 623 CZ TYR A 42 -24.646 -20.012 18.018 1.00 0.00 C ATOM 624 OH TYR A 42 -23.402 -19.881 18.593 1.00 0.00 O ATOM 625 OXT TYR A 42 -29.545 -21.049 12.829 1.00 1.00 O ATOM 0 H TYR A 42 -27.184 -20.440 13.620 1.00 0.00 H new ATOM 0 HA TYR A 42 -28.675 -22.345 15.286 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -28.889 -19.427 15.946 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -29.215 -20.823 16.953 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -26.525 -18.700 15.559 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -27.469 -21.820 18.302 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -24.307 -18.468 16.583 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -25.251 -21.584 19.333 1.00 0.00 H new ATOM 0 HH TYR A 42 -23.311 -20.525 19.326 1.00 0.00 H new TER 635 TYR A 42