USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=12 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 9 HIS : no HE2:sc= -3.75! C(o=-3.8!,f=-11!) USER MOD Set 1.2: A 10 MET CE :methyl 172:sc= 0 (180deg=-0.125) USER MOD Single : A 1 ALA N :NH3+ -175:sc= 0 (180deg=-0.0154) USER MOD Single : A 4 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.1!) USER MOD Single : A 5 MET CE :methyl 148:sc= -0.401 (180deg=-1.2) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.854 K(o=-0.85,f=-2.3!) USER MOD Single : A 19 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.3) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 26 LYS NZ :NH3+ -142:sc= -0.164 (180deg=-0.783) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.335 K(o=-0.33,f=-1.1) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -126:sc= -0.95 (180deg=-3!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -24.346 13.554 6.034 1.00 0.00 N ATOM 2 CA ALA A 1 -23.325 14.525 6.506 1.00 0.00 C ATOM 3 C ALA A 1 -22.366 14.900 5.382 1.00 0.00 C ATOM 4 O ALA A 1 -21.991 14.058 4.567 1.00 0.00 O ATOM 5 CB ALA A 1 -22.556 13.948 7.685 1.00 0.00 C ATOM 0 H1 ALA A 1 -25.036 13.380 6.792 1.00 0.00 H new ATOM 0 H2 ALA A 1 -24.836 13.942 5.203 1.00 0.00 H new ATOM 0 H3 ALA A 1 -23.882 12.660 5.776 1.00 0.00 H new ATOM 0 HA ALA A 1 -23.840 15.430 6.828 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -21.811 14.669 8.021 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -23.247 13.733 8.500 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -22.058 13.028 7.379 1.00 0.00 H new ATOM 13 N ILE A 2 -21.972 16.169 5.346 1.00 0.00 N ATOM 14 CA ILE A 2 -21.054 16.655 4.323 1.00 0.00 C ATOM 15 C ILE A 2 -19.740 17.128 4.935 1.00 0.00 C ATOM 16 O ILE A 2 -19.003 17.905 4.329 1.00 0.00 O ATOM 17 CB ILE A 2 -21.671 17.815 3.520 1.00 0.00 C ATOM 18 CG1 ILE A 2 -23.110 17.481 3.117 1.00 0.00 C ATOM 19 CG2 ILE A 2 -20.826 18.121 2.290 1.00 0.00 C ATOM 20 CD1 ILE A 2 -23.226 16.231 2.272 1.00 0.00 C ATOM 0 H ILE A 2 -22.274 16.879 6.013 1.00 0.00 H new ATOM 0 HA ILE A 2 -20.860 15.816 3.655 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.689 18.703 4.152 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -23.712 17.358 4.017 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -23.529 18.323 2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.277 18.943 1.734 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.820 18.402 2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -20.776 17.237 1.654 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -24.273 16.056 2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -22.652 16.358 1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.837 15.378 2.829 1.00 0.00 H new ATOM 32 N GLY A 3 -19.456 16.652 6.139 1.00 0.00 N ATOM 33 CA GLY A 3 -18.232 17.033 6.821 1.00 0.00 C ATOM 34 C GLY A 3 -18.479 17.477 8.249 1.00 0.00 C ATOM 35 O GLY A 3 -17.660 17.230 9.134 1.00 0.00 O ATOM 0 H GLY A 3 -20.052 16.007 6.658 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -17.541 16.190 6.820 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -17.749 17.841 6.271 1.00 0.00 H new ATOM 39 N ASN A 4 -19.613 18.133 8.474 1.00 0.00 N ATOM 40 CA ASN A 4 -19.968 18.612 9.805 1.00 0.00 C ATOM 41 C ASN A 4 -21.478 18.793 9.931 1.00 0.00 C ATOM 42 O ASN A 4 -22.070 18.453 10.956 1.00 0.00 O ATOM 43 CB ASN A 4 -19.256 19.934 10.101 1.00 0.00 C ATOM 44 CG ASN A 4 -18.054 19.755 11.007 1.00 0.00 C ATOM 45 OD1 ASN A 4 -18.055 18.906 11.897 1.00 0.00 O ATOM 46 ND2 ASN A 4 -17.019 20.555 10.782 1.00 0.00 N ATOM 0 H ASN A 4 -20.302 18.345 7.752 1.00 0.00 H new ATOM 0 HA ASN A 4 -19.647 17.866 10.532 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -18.936 20.389 9.163 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -19.958 20.625 10.567 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -16.181 20.479 11.359 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -17.062 21.245 10.032 1.00 0.00 H new ATOM 53 N MET A 5 -22.093 19.332 8.882 1.00 0.00 N ATOM 54 CA MET A 5 -23.527 19.566 8.861 1.00 0.00 C ATOM 55 C MET A 5 -24.302 18.356 9.380 1.00 0.00 C ATOM 56 O MET A 5 -24.589 17.422 8.632 1.00 0.00 O ATOM 57 CB MET A 5 -23.976 19.906 7.439 1.00 0.00 C ATOM 58 CG MET A 5 -24.885 21.119 7.366 1.00 0.00 C ATOM 59 SD MET A 5 -26.370 20.937 8.371 1.00 0.00 S ATOM 60 CE MET A 5 -26.429 22.532 9.183 1.00 0.00 C ATOM 0 H MET A 5 -21.611 19.616 8.029 1.00 0.00 H new ATOM 0 HA MET A 5 -23.741 20.406 9.522 1.00 0.00 H new ATOM 0 HB2 MET A 5 -23.096 20.084 6.821 1.00 0.00 H new ATOM 0 HB3 MET A 5 -24.495 19.047 7.015 1.00 0.00 H new ATOM 0 HG2 MET A 5 -24.335 22.001 7.695 1.00 0.00 H new ATOM 0 HG3 MET A 5 -25.172 21.291 6.329 1.00 0.00 H new ATOM 0 HE1 MET A 5 -27.468 22.813 9.358 1.00 0.00 H new ATOM 0 HE2 MET A 5 -25.903 22.475 10.136 1.00 0.00 H new ATOM 0 HE3 MET A 5 -25.952 23.280 8.550 1.00 0.00 H new ATOM 70 N GLU A 6 -24.637 18.383 10.665 1.00 0.00 N ATOM 71 CA GLU A 6 -25.379 17.293 11.285 1.00 0.00 C ATOM 72 C GLU A 6 -26.873 17.414 10.995 1.00 0.00 C ATOM 73 O GLU A 6 -27.607 16.426 11.038 1.00 0.00 O ATOM 74 CB GLU A 6 -25.142 17.283 12.798 1.00 0.00 C ATOM 75 CG GLU A 6 -24.047 16.323 13.236 1.00 0.00 C ATOM 76 CD GLU A 6 -24.427 15.529 14.469 1.00 0.00 C ATOM 77 OE1 GLU A 6 -25.467 14.837 14.433 1.00 0.00 O ATOM 78 OE2 GLU A 6 -23.685 15.598 15.472 1.00 0.00 O ATOM 0 H GLU A 6 -24.406 19.149 11.298 1.00 0.00 H new ATOM 0 HA GLU A 6 -25.020 16.356 10.860 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -24.882 18.290 13.123 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -26.071 17.015 13.301 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -23.824 15.635 12.420 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -23.135 16.885 13.437 1.00 0.00 H new ATOM 85 N GLN A 7 -27.318 18.632 10.700 1.00 0.00 N ATOM 86 CA GLN A 7 -28.719 18.887 10.403 1.00 0.00 C ATOM 87 C GLN A 7 -29.098 18.317 9.035 1.00 0.00 C ATOM 88 O GLN A 7 -28.231 18.074 8.194 1.00 0.00 O ATOM 89 CB GLN A 7 -28.990 20.392 10.446 1.00 0.00 C ATOM 90 CG GLN A 7 -29.938 20.810 11.559 1.00 0.00 C ATOM 91 CD GLN A 7 -29.252 21.633 12.632 1.00 0.00 C ATOM 92 OE1 GLN A 7 -28.757 22.729 12.368 1.00 0.00 O ATOM 93 NE2 GLN A 7 -29.221 21.108 13.850 1.00 0.00 N ATOM 0 H GLN A 7 -26.723 19.460 10.661 1.00 0.00 H new ATOM 0 HA GLN A 7 -29.331 18.391 11.156 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -28.044 20.919 10.569 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -29.407 20.705 9.489 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -30.759 21.387 11.134 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -30.374 19.920 12.013 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -29.644 20.196 14.023 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -28.774 21.616 14.613 1.00 0.00 H new ATOM 102 N PRO A 8 -30.402 18.100 8.796 1.00 0.00 N ATOM 103 CA PRO A 8 -30.897 17.558 7.524 1.00 0.00 C ATOM 104 C PRO A 8 -30.503 18.432 6.333 1.00 0.00 C ATOM 105 O PRO A 8 -29.522 19.172 6.400 1.00 0.00 O ATOM 106 CB PRO A 8 -32.424 17.531 7.706 1.00 0.00 C ATOM 107 CG PRO A 8 -32.701 18.435 8.858 1.00 0.00 C ATOM 108 CD PRO A 8 -31.495 18.361 9.745 1.00 0.00 C ATOM 0 HA PRO A 8 -30.474 16.577 7.306 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -32.933 17.875 6.806 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -32.778 16.520 7.906 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -32.873 19.457 8.519 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -33.598 18.121 9.393 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -31.340 19.290 10.294 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -31.586 17.565 10.485 1.00 0.00 H new ATOM 116 N HIS A 9 -31.268 18.334 5.244 1.00 0.00 N ATOM 117 CA HIS A 9 -31.002 19.110 4.034 1.00 0.00 C ATOM 118 C HIS A 9 -29.542 18.993 3.606 1.00 0.00 C ATOM 119 O HIS A 9 -28.969 19.932 3.052 1.00 0.00 O ATOM 120 CB HIS A 9 -31.379 20.581 4.246 1.00 0.00 C ATOM 121 CG HIS A 9 -30.523 21.292 5.248 1.00 0.00 C ATOM 122 ND1 HIS A 9 -29.176 21.524 5.062 1.00 0.00 N ATOM 123 CD2 HIS A 9 -30.829 21.823 6.456 1.00 0.00 C ATOM 124 CE1 HIS A 9 -28.691 22.164 6.111 1.00 0.00 C ATOM 125 NE2 HIS A 9 -29.673 22.358 6.971 1.00 0.00 N ATOM 0 H HIS A 9 -32.081 17.721 5.177 1.00 0.00 H new ATOM 0 HA HIS A 9 -31.619 18.700 3.235 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -31.313 21.103 3.292 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -32.419 20.636 4.568 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -28.638 21.245 4.242 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -31.801 21.825 6.927 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -27.665 22.475 6.242 1.00 0.00 H new ATOM 134 N MET A 10 -28.948 17.830 3.859 1.00 0.00 N ATOM 135 CA MET A 10 -27.557 17.585 3.494 1.00 0.00 C ATOM 136 C MET A 10 -27.370 16.156 2.995 1.00 0.00 C ATOM 137 O MET A 10 -26.362 15.511 3.289 1.00 0.00 O ATOM 138 CB MET A 10 -26.643 17.844 4.692 1.00 0.00 C ATOM 139 CG MET A 10 -26.423 19.320 4.976 1.00 0.00 C ATOM 140 SD MET A 10 -25.084 20.023 3.992 1.00 0.00 S ATOM 141 CE MET A 10 -25.978 21.234 3.020 1.00 0.00 C ATOM 0 H MET A 10 -29.409 17.043 4.315 1.00 0.00 H new ATOM 0 HA MET A 10 -27.291 18.269 2.688 1.00 0.00 H new ATOM 0 HB2 MET A 10 -27.072 17.372 5.576 1.00 0.00 H new ATOM 0 HB3 MET A 10 -25.679 17.368 4.513 1.00 0.00 H new ATOM 0 HG2 MET A 10 -27.344 19.867 4.773 1.00 0.00 H new ATOM 0 HG3 MET A 10 -26.200 19.453 6.035 1.00 0.00 H new ATOM 0 HE1 MET A 10 -25.270 21.850 2.465 1.00 0.00 H new ATOM 0 HE2 MET A 10 -26.640 20.723 2.321 1.00 0.00 H new ATOM 0 HE3 MET A 10 -26.569 21.867 3.682 1.00 0.00 H new ATOM 151 N ASP A 11 -28.346 15.668 2.236 1.00 0.00 N ATOM 152 CA ASP A 11 -28.290 14.315 1.694 1.00 0.00 C ATOM 153 C ASP A 11 -27.655 14.308 0.307 1.00 0.00 C ATOM 154 O ASP A 11 -26.490 13.943 0.150 1.00 0.00 O ATOM 155 CB ASP A 11 -29.695 13.713 1.630 1.00 0.00 C ATOM 156 CG ASP A 11 -30.118 13.086 2.944 1.00 0.00 C ATOM 157 OD1 ASP A 11 -29.718 13.609 4.006 1.00 0.00 O ATOM 158 OD2 ASP A 11 -30.850 12.075 2.911 1.00 0.00 O ATOM 0 H ASP A 11 -29.185 16.189 1.982 1.00 0.00 H new ATOM 0 HA ASP A 11 -27.672 13.709 2.357 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -30.408 14.491 1.356 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -29.728 12.959 0.844 1.00 0.00 H new ATOM 163 N SER A 12 -28.427 14.714 -0.696 1.00 0.00 N ATOM 164 CA SER A 12 -27.939 14.753 -2.070 1.00 0.00 C ATOM 165 C SER A 12 -27.538 13.360 -2.544 1.00 0.00 C ATOM 166 O SER A 12 -26.466 13.173 -3.121 1.00 0.00 O ATOM 167 CB SER A 12 -26.749 15.709 -2.184 1.00 0.00 C ATOM 168 OG SER A 12 -26.613 16.202 -3.504 1.00 0.00 O ATOM 0 H SER A 12 -29.393 15.021 -0.583 1.00 0.00 H new ATOM 0 HA SER A 12 -28.746 15.114 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 12 -26.881 16.542 -1.494 1.00 0.00 H new ATOM 0 HB3 SER A 12 -25.835 15.193 -1.890 1.00 0.00 H new ATOM 0 HG SER A 12 -25.847 16.811 -3.548 1.00 0.00 H new ATOM 174 N ARG A 13 -28.406 12.383 -2.296 1.00 0.00 N ATOM 175 CA ARG A 13 -28.140 11.007 -2.696 1.00 0.00 C ATOM 176 C ARG A 13 -26.870 10.485 -2.031 1.00 0.00 C ATOM 177 O ARG A 13 -26.024 9.866 -2.679 1.00 0.00 O ATOM 178 CB ARG A 13 -28.016 10.910 -4.219 1.00 0.00 C ATOM 179 CG ARG A 13 -28.777 9.739 -4.819 1.00 0.00 C ATOM 180 CD ARG A 13 -30.138 10.167 -5.348 1.00 0.00 C ATOM 181 NE ARG A 13 -30.324 9.793 -6.747 1.00 0.00 N ATOM 182 CZ ARG A 13 -29.760 10.436 -7.767 1.00 0.00 C ATOM 183 NH1 ARG A 13 -28.977 11.485 -7.549 1.00 0.00 N ATOM 184 NH2 ARG A 13 -29.981 10.028 -9.010 1.00 0.00 N ATOM 0 H ARG A 13 -29.298 12.520 -1.821 1.00 0.00 H new ATOM 0 HA ARG A 13 -28.977 10.390 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -28.381 11.836 -4.664 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -26.962 10.822 -4.484 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -28.193 9.301 -5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -28.907 8.964 -4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -30.922 9.710 -4.744 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -30.244 11.247 -5.244 1.00 0.00 H new ATOM 0 HE ARG A 13 -30.921 8.992 -6.955 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -28.804 11.803 -6.595 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -28.548 11.973 -8.335 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -30.582 9.223 -9.183 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -29.549 10.520 -9.793 1.00 0.00 H new ATOM 198 N ILE A 14 -26.741 10.741 -0.733 1.00 0.00 N ATOM 199 CA ILE A 14 -25.576 10.301 0.022 1.00 0.00 C ATOM 200 C ILE A 14 -25.659 8.814 0.351 1.00 0.00 C ATOM 201 O ILE A 14 -26.740 8.223 0.335 1.00 0.00 O ATOM 202 CB ILE A 14 -25.422 11.104 1.331 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.128 10.717 2.050 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.625 10.882 2.237 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.666 11.744 3.059 1.00 0.00 C ATOM 0 H ILE A 14 -27.431 11.252 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 14 -24.704 10.477 -0.608 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.371 12.164 1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -24.275 9.763 2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.342 10.568 1.310 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -26.500 11.456 3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.531 11.209 1.726 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -26.707 9.822 2.479 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.744 11.403 3.529 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.487 12.694 2.555 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.434 11.877 3.821 1.00 0.00 H new ATOM 217 N GLY A 15 -24.512 8.216 0.652 1.00 0.00 N ATOM 218 CA GLY A 15 -24.471 6.807 0.986 1.00 0.00 C ATOM 219 C GLY A 15 -23.442 6.033 0.183 1.00 0.00 C ATOM 220 O GLY A 15 -23.454 4.803 0.178 1.00 0.00 O ATOM 0 H GLY A 15 -23.607 8.685 0.670 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.251 6.698 2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.456 6.371 0.818 1.00 0.00 H new ATOM 224 N TRP A 16 -22.549 6.746 -0.497 1.00 0.00 N ATOM 225 CA TRP A 16 -21.513 6.101 -1.298 1.00 0.00 C ATOM 226 C TRP A 16 -20.777 5.049 -0.474 1.00 0.00 C ATOM 227 O TRP A 16 -20.455 3.966 -0.965 1.00 0.00 O ATOM 228 CB TRP A 16 -20.521 7.125 -1.860 1.00 0.00 C ATOM 229 CG TRP A 16 -20.048 8.131 -0.856 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.771 9.161 -0.334 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.747 8.211 -0.265 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.002 9.875 0.553 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.755 9.312 0.613 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.576 7.456 -0.390 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.637 9.676 1.361 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.468 7.820 0.351 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.506 8.920 1.218 1.00 0.00 C ATOM 0 H TRP A 16 -22.521 7.766 -0.510 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.003 5.611 -2.140 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.658 6.596 -2.263 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -20.990 7.650 -2.692 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -21.798 9.384 -0.581 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.310 10.692 1.081 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.539 6.605 -1.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.663 10.524 2.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.557 7.247 0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.624 9.176 1.785 1.00 0.00 H new ATOM 248 N LEU A 17 -20.542 5.373 0.792 1.00 0.00 N ATOM 249 CA LEU A 17 -19.870 4.456 1.708 1.00 0.00 C ATOM 250 C LEU A 17 -20.791 3.293 2.050 1.00 0.00 C ATOM 251 O LEU A 17 -20.347 2.221 2.462 1.00 0.00 O ATOM 252 CB LEU A 17 -19.457 5.182 2.988 1.00 0.00 C ATOM 253 CG LEU A 17 -18.334 6.201 2.813 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.590 7.434 3.668 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.989 5.579 3.159 1.00 0.00 C ATOM 0 H LEU A 17 -20.807 6.265 1.209 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.974 4.074 1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.329 5.691 3.398 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.145 4.441 3.724 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.311 6.509 1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -17.778 8.148 3.529 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.533 7.894 3.371 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.643 7.144 4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.201 6.320 3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.000 5.240 4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.801 4.730 2.502 1.00 0.00 H new ATOM 267 N HIS A 18 -22.081 3.531 1.871 1.00 0.00 N ATOM 268 CA HIS A 18 -23.110 2.553 2.140 1.00 0.00 C ATOM 269 C HIS A 18 -23.460 1.769 0.879 1.00 0.00 C ATOM 270 O HIS A 18 -24.540 1.187 0.772 1.00 0.00 O ATOM 271 CB HIS A 18 -24.339 3.279 2.665 1.00 0.00 C ATOM 272 CG HIS A 18 -24.068 4.109 3.883 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.117 5.111 3.915 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.626 4.085 5.117 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.102 5.662 5.115 1.00 0.00 C ATOM 276 NE2 HIS A 18 -24.008 5.059 5.862 1.00 0.00 N ATOM 0 H HIS A 18 -22.442 4.422 1.530 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.748 1.841 2.882 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.736 3.921 1.878 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -25.112 2.547 2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.411 3.423 5.452 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.458 6.469 5.432 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.216 5.281 6.836 1.00 0.00 H new ATOM 285 N ASN A 19 -22.534 1.763 -0.074 1.00 0.00 N ATOM 286 CA ASN A 19 -22.725 1.061 -1.333 1.00 0.00 C ATOM 287 C ASN A 19 -21.500 0.215 -1.655 1.00 0.00 C ATOM 288 O ASN A 19 -21.614 -0.968 -1.978 1.00 0.00 O ATOM 289 CB ASN A 19 -22.979 2.070 -2.454 1.00 0.00 C ATOM 290 CG ASN A 19 -23.176 1.409 -3.804 1.00 0.00 C ATOM 291 OD1 ASN A 19 -23.402 0.202 -3.892 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.089 2.202 -4.865 1.00 0.00 N ATOM 0 H ASN A 19 -21.637 2.242 0.006 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.589 0.402 -1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.862 2.661 -2.212 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -22.138 2.761 -2.512 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -23.211 1.816 -5.801 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -22.900 3.197 -4.744 1.00 0.00 H new ATOM 299 N LEU A 20 -20.326 0.831 -1.557 1.00 0.00 N ATOM 300 CA LEU A 20 -19.073 0.135 -1.830 1.00 0.00 C ATOM 301 C LEU A 20 -18.825 -0.967 -0.801 1.00 0.00 C ATOM 302 O LEU A 20 -18.025 -1.873 -1.033 1.00 0.00 O ATOM 303 CB LEU A 20 -17.903 1.120 -1.831 1.00 0.00 C ATOM 304 CG LEU A 20 -17.780 1.975 -0.572 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.905 1.282 0.462 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.221 3.349 -0.913 1.00 0.00 C ATOM 0 H LEU A 20 -20.216 1.810 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 20 -19.152 -0.323 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.977 0.561 -1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -18.004 1.780 -2.692 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.775 2.105 -0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.829 1.907 1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.348 0.322 0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.910 1.120 0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.140 3.945 -0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.235 3.239 -1.364 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.887 3.849 -1.616 1.00 0.00 H new ATOM 318 N GLY A 21 -19.513 -0.885 0.337 1.00 0.00 N ATOM 319 CA GLY A 21 -19.347 -1.885 1.377 1.00 0.00 C ATOM 320 C GLY A 21 -19.621 -3.292 0.881 1.00 0.00 C ATOM 321 O GLY A 21 -18.790 -4.185 1.038 1.00 0.00 O ATOM 0 H GLY A 21 -20.180 -0.145 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.331 -1.833 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -20.019 -1.658 2.205 1.00 0.00 H new ATOM 325 N ASP A 22 -20.792 -3.487 0.279 1.00 0.00 N ATOM 326 CA ASP A 22 -21.172 -4.795 -0.241 1.00 0.00 C ATOM 327 C ASP A 22 -20.637 -4.988 -1.657 1.00 0.00 C ATOM 328 O ASP A 22 -20.301 -6.102 -2.058 1.00 0.00 O ATOM 329 CB ASP A 22 -22.694 -4.947 -0.235 1.00 0.00 C ATOM 330 CG ASP A 22 -23.205 -5.589 1.041 1.00 0.00 C ATOM 331 OD1 ASP A 22 -22.725 -6.690 1.384 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.082 -4.991 1.697 1.00 0.00 O ATOM 0 H ASP A 22 -21.491 -2.757 0.140 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.736 -5.558 0.404 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.155 -3.967 -0.355 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.000 -5.550 -1.090 1.00 0.00 H new ATOM 337 N GLN A 23 -20.558 -3.893 -2.406 1.00 0.00 N ATOM 338 CA GLN A 23 -20.063 -3.933 -3.777 1.00 0.00 C ATOM 339 C GLN A 23 -18.646 -4.499 -3.825 1.00 0.00 C ATOM 340 O GLN A 23 -18.295 -5.245 -4.738 1.00 0.00 O ATOM 341 CB GLN A 23 -20.091 -2.527 -4.382 1.00 0.00 C ATOM 342 CG GLN A 23 -19.516 -2.445 -5.788 1.00 0.00 C ATOM 343 CD GLN A 23 -20.559 -2.683 -6.862 1.00 0.00 C ATOM 344 OE1 GLN A 23 -21.095 -3.785 -6.989 1.00 0.00 O ATOM 345 NE2 GLN A 23 -20.853 -1.650 -7.642 1.00 0.00 N ATOM 0 H GLN A 23 -20.831 -2.964 -2.085 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.711 -4.587 -4.361 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -21.121 -2.172 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.533 -1.852 -3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -19.066 -1.463 -5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -18.718 -3.180 -5.893 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -20.384 -0.755 -7.501 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -21.548 -1.751 -8.382 1.00 0.00 H new ATOM 354 N ILE A 24 -17.840 -4.141 -2.825 1.00 0.00 N ATOM 355 CA ILE A 24 -16.462 -4.606 -2.728 1.00 0.00 C ATOM 356 C ILE A 24 -15.781 -4.612 -4.098 1.00 0.00 C ATOM 357 O ILE A 24 -15.482 -5.667 -4.659 1.00 0.00 O ATOM 358 CB ILE A 24 -16.417 -6.010 -2.094 1.00 0.00 C ATOM 359 CG1 ILE A 24 -16.791 -5.929 -0.612 1.00 0.00 C ATOM 360 CG2 ILE A 24 -15.046 -6.656 -2.260 1.00 0.00 C ATOM 361 CD1 ILE A 24 -17.722 -7.034 -0.163 1.00 0.00 C ATOM 0 H ILE A 24 -18.125 -3.524 -2.065 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.915 -3.914 -2.088 1.00 0.00 H new ATOM 0 HB ILE A 24 -17.142 -6.636 -2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.881 -5.966 -0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -17.262 -4.966 -0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -15.052 -7.645 -1.801 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.814 -6.750 -3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -14.291 -6.036 -1.777 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -17.945 -6.914 0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -18.648 -6.985 -0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -17.245 -8.000 -0.326 1.00 0.00 H new ATOM 373 N GLY A 25 -15.549 -3.418 -4.631 1.00 0.00 N ATOM 374 CA GLY A 25 -14.910 -3.295 -5.929 1.00 0.00 C ATOM 375 C GLY A 25 -13.396 -3.255 -5.839 1.00 0.00 C ATOM 376 O GLY A 25 -12.708 -3.319 -6.858 1.00 0.00 O ATOM 0 H GLY A 25 -15.792 -2.532 -4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.210 -4.134 -6.557 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -15.264 -2.388 -6.418 1.00 0.00 H new ATOM 380 N LYS A 26 -12.874 -3.149 -4.619 1.00 0.00 N ATOM 381 CA LYS A 26 -11.431 -3.100 -4.408 1.00 0.00 C ATOM 382 C LYS A 26 -10.844 -4.507 -4.315 1.00 0.00 C ATOM 383 O LYS A 26 -11.505 -5.432 -3.841 1.00 0.00 O ATOM 384 CB LYS A 26 -11.110 -2.317 -3.132 1.00 0.00 C ATOM 385 CG LYS A 26 -9.736 -1.670 -3.144 1.00 0.00 C ATOM 386 CD LYS A 26 -9.661 -0.500 -2.174 1.00 0.00 C ATOM 387 CE LYS A 26 -10.580 0.635 -2.596 1.00 0.00 C ATOM 388 NZ LYS A 26 -11.797 0.714 -1.743 1.00 0.00 N ATOM 0 H LYS A 26 -13.428 -3.096 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.981 -2.595 -5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.865 -1.544 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.178 -2.989 -2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.982 -2.411 -2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.505 -1.324 -4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.934 -0.837 -1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.635 -0.137 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.038 1.579 -2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.875 0.495 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.617 0.965 -2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.964 -0.207 -1.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.661 1.440 -1.011 1.00 0.00 H new ATOM 402 N PRO A 27 -9.589 -4.690 -4.765 1.00 0.00 N ATOM 403 CA PRO A 27 -8.915 -5.996 -4.728 1.00 0.00 C ATOM 404 C PRO A 27 -8.768 -6.540 -3.309 1.00 0.00 C ATOM 405 O PRO A 27 -8.477 -7.721 -3.116 1.00 0.00 O ATOM 406 CB PRO A 27 -7.536 -5.715 -5.335 1.00 0.00 C ATOM 407 CG PRO A 27 -7.695 -4.442 -6.093 1.00 0.00 C ATOM 408 CD PRO A 27 -8.727 -3.647 -5.346 1.00 0.00 C ATOM 0 HA PRO A 27 -9.484 -6.754 -5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -6.776 -5.619 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.221 -6.527 -5.991 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.751 -3.901 -6.151 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.015 -4.634 -7.117 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.275 -3.021 -4.576 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -9.285 -2.985 -6.009 1.00 0.00 H new ATOM 416 N TYR A 28 -8.973 -5.677 -2.316 1.00 0.00 N ATOM 417 CA TYR A 28 -8.863 -6.076 -0.921 1.00 0.00 C ATOM 418 C TYR A 28 -9.669 -5.133 -0.030 1.00 0.00 C ATOM 419 O TYR A 28 -9.217 -4.043 0.317 1.00 0.00 O ATOM 420 CB TYR A 28 -7.390 -6.120 -0.486 1.00 0.00 C ATOM 421 CG TYR A 28 -6.769 -4.762 -0.230 1.00 0.00 C ATOM 422 CD1 TYR A 28 -6.943 -3.712 -1.124 1.00 0.00 C ATOM 423 CD2 TYR A 28 -6.013 -4.531 0.912 1.00 0.00 C ATOM 424 CE1 TYR A 28 -6.378 -2.473 -0.887 1.00 0.00 C ATOM 425 CE2 TYR A 28 -5.445 -3.294 1.155 1.00 0.00 C ATOM 426 CZ TYR A 28 -5.631 -2.270 0.253 1.00 0.00 C ATOM 427 OH TYR A 28 -5.069 -1.037 0.492 1.00 0.00 O ATOM 0 H TYR A 28 -9.216 -4.696 -2.455 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.276 -7.079 -0.814 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -7.310 -6.719 0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.812 -6.630 -1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.529 -3.867 -2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.866 -5.331 1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.521 -1.668 -1.592 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -4.859 -3.132 2.047 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.575 -1.061 1.338 1.00 0.00 H new ATOM 437 N ASN A 29 -10.875 -5.560 0.322 1.00 0.00 N ATOM 438 CA ASN A 29 -11.763 -4.771 1.160 1.00 0.00 C ATOM 439 C ASN A 29 -11.108 -4.424 2.494 1.00 0.00 C ATOM 440 O ASN A 29 -11.380 -5.059 3.513 1.00 0.00 O ATOM 441 CB ASN A 29 -13.058 -5.543 1.394 1.00 0.00 C ATOM 442 CG ASN A 29 -12.817 -7.001 1.743 1.00 0.00 C ATOM 443 OD1 ASN A 29 -12.802 -7.865 0.867 1.00 0.00 O ATOM 444 ND2 ASN A 29 -12.627 -7.279 3.026 1.00 0.00 N ATOM 0 H ASN A 29 -11.262 -6.459 0.035 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.981 -3.835 0.646 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -13.618 -5.069 2.200 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.677 -5.486 0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.460 -8.241 3.320 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.648 -6.530 3.719 1.00 0.00 H new ATOM 451 N SER A 30 -10.250 -3.408 2.481 1.00 0.00 N ATOM 452 CA SER A 30 -9.555 -2.965 3.686 1.00 0.00 C ATOM 453 C SER A 30 -8.838 -4.123 4.373 1.00 0.00 C ATOM 454 O SER A 30 -9.468 -4.961 5.020 1.00 0.00 O ATOM 455 CB SER A 30 -10.542 -2.314 4.656 1.00 0.00 C ATOM 456 OG SER A 30 -9.936 -1.243 5.360 1.00 0.00 O ATOM 0 H SER A 30 -10.018 -2.873 1.644 1.00 0.00 H new ATOM 0 HA SER A 30 -8.805 -2.232 3.388 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.409 -1.947 4.106 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.906 -3.059 5.364 1.00 0.00 H new ATOM 0 HG SER A 30 -10.589 -0.843 5.972 1.00 0.00 H new ATOM 462 N SER A 31 -7.518 -4.164 4.234 1.00 0.00 N ATOM 463 CA SER A 31 -6.715 -5.218 4.847 1.00 0.00 C ATOM 464 C SER A 31 -6.970 -5.290 6.350 1.00 0.00 C ATOM 465 O SER A 31 -6.956 -4.270 7.040 1.00 0.00 O ATOM 466 CB SER A 31 -5.228 -4.974 4.580 1.00 0.00 C ATOM 467 OG SER A 31 -4.539 -6.196 4.375 1.00 0.00 O ATOM 0 H SER A 31 -6.980 -3.480 3.702 1.00 0.00 H new ATOM 0 HA SER A 31 -7.005 -6.170 4.402 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.113 -4.336 3.704 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.787 -4.441 5.422 1.00 0.00 H new ATOM 0 HG SER A 31 -3.591 -6.013 4.205 1.00 0.00 H new ATOM 473 N GLY A 32 -7.204 -6.498 6.851 1.00 0.00 N ATOM 474 CA GLY A 32 -7.461 -6.675 8.267 1.00 0.00 C ATOM 475 C GLY A 32 -7.095 -8.061 8.756 1.00 0.00 C ATOM 476 O GLY A 32 -7.963 -8.835 9.156 1.00 0.00 O ATOM 0 H GLY A 32 -7.220 -7.357 6.302 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.895 -5.933 8.831 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.516 -6.490 8.467 1.00 0.00 H new ATOM 480 N LEU A 33 -5.803 -8.373 8.729 1.00 0.00 N ATOM 481 CA LEU A 33 -5.317 -9.668 9.174 1.00 0.00 C ATOM 482 C LEU A 33 -5.390 -9.768 10.697 1.00 0.00 C ATOM 483 O LEU A 33 -5.401 -8.754 11.395 1.00 0.00 O ATOM 484 CB LEU A 33 -3.880 -9.877 8.679 1.00 0.00 C ATOM 485 CG LEU A 33 -3.047 -10.892 9.461 1.00 0.00 C ATOM 486 CD1 LEU A 33 -3.515 -12.309 9.169 1.00 0.00 C ATOM 487 CD2 LEU A 33 -1.571 -10.738 9.127 1.00 0.00 C ATOM 0 H LEU A 33 -5.073 -7.741 8.401 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.948 -10.452 8.756 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.917 -10.193 7.636 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.364 -8.917 8.703 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.182 -10.700 10.525 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.909 -13.016 9.735 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.561 -12.414 9.458 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.411 -12.514 8.104 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.992 -11.468 9.692 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.420 -10.903 8.060 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.242 -9.732 9.389 1.00 0.00 H new ATOM 499 N GLY A 34 -5.443 -10.998 11.206 1.00 0.00 N ATOM 500 CA GLY A 34 -5.518 -11.209 12.643 1.00 0.00 C ATOM 501 C GLY A 34 -4.507 -10.379 13.414 1.00 0.00 C ATOM 502 O GLY A 34 -3.299 -10.555 13.257 1.00 0.00 O ATOM 0 H GLY A 34 -5.435 -11.852 10.649 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.522 -10.964 12.990 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.355 -12.265 12.859 1.00 0.00 H new ATOM 506 N GLY A 35 -5.007 -9.471 14.247 1.00 0.00 N ATOM 507 CA GLY A 35 -4.130 -8.622 15.032 1.00 0.00 C ATOM 508 C GLY A 35 -4.884 -7.828 16.085 1.00 0.00 C ATOM 509 O GLY A 35 -5.583 -6.869 15.755 1.00 0.00 O ATOM 0 H GLY A 35 -6.003 -9.308 14.392 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.372 -9.237 15.518 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.605 -7.934 14.369 1.00 0.00 H new ATOM 513 N PRO A 36 -4.766 -8.202 17.372 1.00 0.00 N ATOM 514 CA PRO A 36 -5.453 -7.503 18.463 1.00 0.00 C ATOM 515 C PRO A 36 -5.263 -5.991 18.397 1.00 0.00 C ATOM 516 O PRO A 36 -6.184 -5.227 18.688 1.00 0.00 O ATOM 517 CB PRO A 36 -4.791 -8.070 19.718 1.00 0.00 C ATOM 518 CG PRO A 36 -4.334 -9.431 19.320 1.00 0.00 C ATOM 519 CD PRO A 36 -3.957 -9.334 17.867 1.00 0.00 C ATOM 0 HA PRO A 36 -6.532 -7.654 18.427 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.955 -7.449 20.040 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -5.493 -8.115 20.550 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.484 -9.749 19.923 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -5.124 -10.167 19.470 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.890 -9.149 17.741 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -4.186 -10.255 17.331 1.00 0.00 H new ATOM 527 N SER A 37 -4.065 -5.565 18.010 1.00 0.00 N ATOM 528 CA SER A 37 -3.757 -4.144 17.903 1.00 0.00 C ATOM 529 C SER A 37 -4.697 -3.458 16.916 1.00 0.00 C ATOM 530 O SER A 37 -5.180 -2.355 17.167 1.00 0.00 O ATOM 531 CB SER A 37 -2.306 -3.947 17.466 1.00 0.00 C ATOM 532 OG SER A 37 -1.448 -3.810 18.585 1.00 0.00 O ATOM 0 H SER A 37 -3.292 -6.184 17.765 1.00 0.00 H new ATOM 0 HA SER A 37 -3.897 -3.691 18.885 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.987 -4.796 16.862 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.230 -3.061 16.836 1.00 0.00 H new ATOM 0 HG SER A 37 -0.526 -3.687 18.277 1.00 0.00 H new ATOM 538 N ILE A 38 -4.951 -4.121 15.793 1.00 0.00 N ATOM 539 CA ILE A 38 -5.833 -3.579 14.769 1.00 0.00 C ATOM 540 C ILE A 38 -7.284 -3.571 15.238 1.00 0.00 C ATOM 541 O ILE A 38 -7.913 -2.516 15.327 1.00 0.00 O ATOM 542 CB ILE A 38 -5.729 -4.383 13.460 1.00 0.00 C ATOM 543 CG1 ILE A 38 -4.269 -4.503 13.024 1.00 0.00 C ATOM 544 CG2 ILE A 38 -6.568 -3.737 12.364 1.00 0.00 C ATOM 545 CD1 ILE A 38 -3.844 -5.923 12.715 1.00 0.00 C ATOM 0 H ILE A 38 -4.558 -5.035 15.570 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.512 -2.554 14.584 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.119 -5.385 13.638 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.110 -3.885 12.141 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.629 -4.104 13.811 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.481 -4.320 11.447 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.612 -3.705 12.676 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -6.212 -2.723 12.184 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.797 -5.932 12.412 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.970 -6.542 13.603 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.459 -6.319 11.907 1.00 0.00 H new ATOM 557 N LYS A 39 -7.812 -4.755 15.538 1.00 0.00 N ATOM 558 CA LYS A 39 -9.191 -4.884 15.995 1.00 0.00 C ATOM 559 C LYS A 39 -9.507 -3.869 17.091 1.00 0.00 C ATOM 560 O LYS A 39 -10.651 -3.435 17.236 1.00 0.00 O ATOM 561 CB LYS A 39 -9.450 -6.302 16.505 1.00 0.00 C ATOM 562 CG LYS A 39 -10.879 -6.774 16.291 1.00 0.00 C ATOM 563 CD LYS A 39 -10.979 -7.746 15.127 1.00 0.00 C ATOM 564 CE LYS A 39 -12.289 -7.582 14.373 1.00 0.00 C ATOM 565 NZ LYS A 39 -12.250 -6.426 13.437 1.00 0.00 N ATOM 0 H LYS A 39 -7.305 -5.638 15.473 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.845 -4.684 15.147 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.770 -6.990 16.002 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.218 -6.345 17.569 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.244 -7.254 17.199 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -11.523 -5.914 16.104 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.144 -7.586 14.445 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.897 -8.768 15.497 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.503 -8.494 13.815 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -13.103 -7.445 15.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -13.162 -6.349 12.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -12.071 -5.552 13.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.490 -6.568 12.741 1.00 0.00 H new ATOM 579 N ASP A 40 -8.490 -3.493 17.857 1.00 0.00 N ATOM 580 CA ASP A 40 -8.665 -2.525 18.934 1.00 0.00 C ATOM 581 C ASP A 40 -8.469 -1.102 18.424 1.00 0.00 C ATOM 582 O ASP A 40 -9.015 -0.151 18.984 1.00 0.00 O ATOM 583 CB ASP A 40 -7.686 -2.811 20.075 1.00 0.00 C ATOM 584 CG ASP A 40 -8.313 -2.596 21.439 1.00 0.00 C ATOM 585 OD1 ASP A 40 -8.730 -1.456 21.728 1.00 0.00 O ATOM 586 OD2 ASP A 40 -8.385 -3.570 22.218 1.00 0.00 O ATOM 0 H ASP A 40 -7.537 -3.842 17.753 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.684 -2.620 19.310 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.332 -3.839 19.998 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.814 -2.165 19.973 1.00 0.00 H new ATOM 591 N LYS A 41 -7.700 -0.963 17.349 1.00 0.00 N ATOM 592 CA LYS A 41 -7.449 0.340 16.754 1.00 0.00 C ATOM 593 C LYS A 41 -8.685 0.827 16.005 1.00 0.00 C ATOM 594 O LYS A 41 -8.812 2.011 15.698 1.00 0.00 O ATOM 595 CB LYS A 41 -6.250 0.270 15.807 1.00 0.00 C ATOM 596 CG LYS A 41 -5.830 1.622 15.254 1.00 0.00 C ATOM 597 CD LYS A 41 -5.121 2.457 16.308 1.00 0.00 C ATOM 598 CE LYS A 41 -3.718 1.938 16.576 1.00 0.00 C ATOM 599 NZ LYS A 41 -3.705 0.890 17.637 1.00 0.00 N ATOM 0 H LYS A 41 -7.240 -1.739 16.873 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.223 1.048 17.551 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.407 -0.175 16.335 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.492 -0.393 14.977 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.171 1.478 14.398 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.708 2.158 14.893 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.070 3.495 15.978 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.698 2.445 17.233 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.301 1.528 15.656 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.076 2.766 16.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.029 1.157 18.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.656 0.801 18.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.421 -0.021 17.222 1.00 0.00 H new ATOM 613 N TYR A 42 -9.597 -0.099 15.719 1.00 0.00 N ATOM 614 CA TYR A 42 -10.828 0.235 15.008 1.00 0.00 C ATOM 615 C TYR A 42 -12.000 -0.582 15.541 1.00 0.00 C ATOM 616 O TYR A 42 -11.823 -1.800 15.757 1.00 0.00 O ATOM 617 CB TYR A 42 -10.671 -0.003 13.503 1.00 0.00 C ATOM 618 CG TYR A 42 -9.273 0.255 12.986 1.00 0.00 C ATOM 619 CD1 TYR A 42 -8.301 -0.734 13.045 1.00 0.00 C ATOM 620 CD2 TYR A 42 -8.926 1.485 12.444 1.00 0.00 C ATOM 621 CE1 TYR A 42 -7.022 -0.506 12.580 1.00 0.00 C ATOM 622 CE2 TYR A 42 -7.647 1.722 11.974 1.00 0.00 C ATOM 623 CZ TYR A 42 -6.699 0.723 12.044 1.00 0.00 C ATOM 624 OH TYR A 42 -5.425 0.953 11.579 1.00 0.00 O ATOM 625 OXT TYR A 42 -13.087 0.000 15.738 1.00 1.00 O ATOM 0 H TYR A 42 -9.507 -1.084 15.968 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.031 1.293 15.176 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.948 -1.033 13.277 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.370 0.640 12.968 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.550 -1.699 13.462 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.666 2.269 12.388 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.277 -1.286 12.636 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -7.392 2.684 11.555 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.363 1.868 11.233 1.00 0.00 H new TER 635 TYR A 42