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 4 ASN : amide:sc= -0.618 K(o=-3.2,f=-10!) USER MOD Set 1.2: A 9 HIS : no HD1:sc= -2.61 K(o=-3.2,f=-12!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.885 K(o=-0.88,f=-3.4!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00755 USER MOD Single : A 18 HIS : no HD1:sc= -0.826 K(o=-0.83,f=-2!) USER MOD Single : A 19 ASN : amide:sc=-0.00426 K(o=-0.0043,f=-0.9) USER MOD Single : A 23 GLN : amide:sc= -0.483 K(o=-0.48,f=-1.6!) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0337 (180deg=-0.294) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) 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+ 178:sc= 0 (180deg=-0.0132) USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.688 (180deg=-1.45!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -37.623 30.105 -14.822 1.00 0.00 N ATOM 2 CA ALA A 1 -36.952 28.980 -14.120 1.00 0.00 C ATOM 3 C ALA A 1 -37.865 27.762 -14.044 1.00 0.00 C ATOM 4 O ALA A 1 -39.003 27.853 -13.584 1.00 0.00 O ATOM 5 CB ALA A 1 -36.526 29.408 -12.724 1.00 0.00 C ATOM 0 H1 ALA A 1 -36.981 30.922 -14.861 1.00 0.00 H new ATOM 0 H2 ALA A 1 -37.870 29.813 -15.789 1.00 0.00 H new ATOM 0 H3 ALA A 1 -38.488 30.368 -14.308 1.00 0.00 H new ATOM 0 HA ALA A 1 -36.065 28.705 -14.690 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -36.036 28.574 -12.221 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -35.833 30.246 -12.796 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -37.403 29.711 -12.153 1.00 0.00 H new ATOM 13 N ILE A 2 -37.358 26.620 -14.498 1.00 0.00 N ATOM 14 CA ILE A 2 -38.129 25.383 -14.481 1.00 0.00 C ATOM 15 C ILE A 2 -37.893 24.607 -13.190 1.00 0.00 C ATOM 16 O ILE A 2 -36.893 24.818 -12.502 1.00 0.00 O ATOM 17 CB ILE A 2 -37.775 24.482 -15.680 1.00 0.00 C ATOM 18 CG1 ILE A 2 -37.758 25.298 -16.974 1.00 0.00 C ATOM 19 CG2 ILE A 2 -38.764 23.330 -15.787 1.00 0.00 C ATOM 20 CD1 ILE A 2 -36.366 25.704 -17.413 1.00 0.00 C ATOM 0 H ILE A 2 -36.418 26.526 -14.882 1.00 0.00 H new ATOM 0 HA ILE A 2 -39.180 25.665 -14.547 1.00 0.00 H new ATOM 0 HB ILE A 2 -36.779 24.068 -15.522 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -38.226 24.716 -17.768 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -38.363 26.194 -16.837 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -38.501 22.702 -16.639 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -38.730 22.736 -14.874 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -39.770 23.726 -15.925 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -36.429 26.279 -18.337 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -35.903 26.313 -16.637 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -35.763 24.812 -17.582 1.00 0.00 H new ATOM 32 N GLY A 3 -38.819 23.709 -12.865 1.00 0.00 N ATOM 33 CA GLY A 3 -38.693 22.917 -11.655 1.00 0.00 C ATOM 34 C GLY A 3 -37.391 22.143 -11.597 1.00 0.00 C ATOM 35 O GLY A 3 -36.894 21.832 -10.515 1.00 0.00 O ATOM 0 H GLY A 3 -39.654 23.516 -13.418 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -38.760 23.573 -10.787 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -39.529 22.220 -11.593 1.00 0.00 H new ATOM 39 N ASN A 4 -36.838 21.828 -12.765 1.00 0.00 N ATOM 40 CA ASN A 4 -35.585 21.083 -12.845 1.00 0.00 C ATOM 41 C ASN A 4 -35.777 19.653 -12.355 1.00 0.00 C ATOM 42 O ASN A 4 -35.554 19.352 -11.182 1.00 0.00 O ATOM 43 CB ASN A 4 -34.495 21.775 -12.025 1.00 0.00 C ATOM 44 CG ASN A 4 -33.107 21.521 -12.578 1.00 0.00 C ATOM 45 OD1 ASN A 4 -32.607 20.396 -12.544 1.00 0.00 O ATOM 46 ND2 ASN A 4 -32.473 22.568 -13.095 1.00 0.00 N ATOM 0 H ASN A 4 -37.238 22.077 -13.670 1.00 0.00 H new ATOM 0 HA ASN A 4 -35.274 21.055 -13.889 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -34.685 22.848 -12.006 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -34.542 21.425 -10.994 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -31.536 22.456 -13.483 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -32.923 23.483 -13.104 1.00 0.00 H new ATOM 53 N MET A 5 -36.202 18.778 -13.261 1.00 0.00 N ATOM 54 CA MET A 5 -36.432 17.389 -12.938 1.00 0.00 C ATOM 55 C MET A 5 -35.165 16.732 -12.394 1.00 0.00 C ATOM 56 O MET A 5 -34.235 17.418 -11.969 1.00 0.00 O ATOM 57 CB MET A 5 -36.931 16.657 -14.185 1.00 0.00 C ATOM 58 CG MET A 5 -38.329 16.076 -14.040 1.00 0.00 C ATOM 59 SD MET A 5 -38.522 15.062 -12.560 1.00 0.00 S ATOM 60 CE MET A 5 -39.904 15.878 -11.767 1.00 0.00 C ATOM 0 H MET A 5 -36.394 19.018 -14.234 1.00 0.00 H new ATOM 0 HA MET A 5 -37.190 17.328 -12.157 1.00 0.00 H new ATOM 0 HB2 MET A 5 -36.921 17.348 -15.028 1.00 0.00 H new ATOM 0 HB3 MET A 5 -36.236 15.852 -14.424 1.00 0.00 H new ATOM 0 HG2 MET A 5 -39.054 16.890 -14.013 1.00 0.00 H new ATOM 0 HG3 MET A 5 -38.559 15.474 -14.919 1.00 0.00 H new ATOM 0 HE1 MET A 5 -40.144 15.365 -10.835 1.00 0.00 H new ATOM 0 HE2 MET A 5 -39.641 16.914 -11.554 1.00 0.00 H new ATOM 0 HE3 MET A 5 -40.770 15.852 -12.428 1.00 0.00 H new ATOM 70 N GLU A 6 -35.132 15.402 -12.403 1.00 0.00 N ATOM 71 CA GLU A 6 -33.978 14.663 -11.906 1.00 0.00 C ATOM 72 C GLU A 6 -32.733 14.974 -12.731 1.00 0.00 C ATOM 73 O GLU A 6 -32.374 14.224 -13.638 1.00 0.00 O ATOM 74 CB GLU A 6 -34.258 13.158 -11.935 1.00 0.00 C ATOM 75 CG GLU A 6 -33.215 12.333 -11.199 1.00 0.00 C ATOM 76 CD GLU A 6 -33.707 11.836 -9.854 1.00 0.00 C ATOM 77 OE1 GLU A 6 -34.587 10.950 -9.834 1.00 0.00 O ATOM 78 OE2 GLU A 6 -33.212 12.333 -8.821 1.00 0.00 O ATOM 0 H GLU A 6 -35.891 14.815 -12.749 1.00 0.00 H new ATOM 0 HA GLU A 6 -33.797 14.974 -10.877 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -35.237 12.970 -11.493 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -34.307 12.826 -12.972 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -32.931 11.480 -11.815 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -32.318 12.935 -11.054 1.00 0.00 H new ATOM 85 N GLN A 7 -32.079 16.085 -12.409 1.00 0.00 N ATOM 86 CA GLN A 7 -30.876 16.498 -13.114 1.00 0.00 C ATOM 87 C GLN A 7 -29.647 16.339 -12.220 1.00 0.00 C ATOM 88 O GLN A 7 -29.769 16.249 -10.998 1.00 0.00 O ATOM 89 CB GLN A 7 -31.017 17.953 -13.568 1.00 0.00 C ATOM 90 CG GLN A 7 -30.987 18.127 -15.078 1.00 0.00 C ATOM 91 CD GLN A 7 -30.160 19.321 -15.511 1.00 0.00 C ATOM 92 OE1 GLN A 7 -28.955 19.204 -15.744 1.00 0.00 O ATOM 93 NE2 GLN A 7 -30.801 20.478 -15.620 1.00 0.00 N ATOM 0 H GLN A 7 -32.365 16.716 -11.661 1.00 0.00 H new ATOM 0 HA GLN A 7 -30.746 15.861 -13.989 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -31.954 18.355 -13.183 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -30.212 18.542 -13.127 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -30.583 17.224 -15.536 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -32.006 18.243 -15.447 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -31.799 20.529 -15.417 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -30.295 21.316 -15.907 1.00 0.00 H new ATOM 102 N PRO A 8 -28.442 16.300 -12.815 1.00 0.00 N ATOM 103 CA PRO A 8 -27.195 16.150 -12.057 1.00 0.00 C ATOM 104 C PRO A 8 -26.919 17.350 -11.158 1.00 0.00 C ATOM 105 O PRO A 8 -26.359 18.354 -11.599 1.00 0.00 O ATOM 106 CB PRO A 8 -26.121 16.038 -13.146 1.00 0.00 C ATOM 107 CG PRO A 8 -26.725 16.680 -14.346 1.00 0.00 C ATOM 108 CD PRO A 8 -28.198 16.402 -14.265 1.00 0.00 C ATOM 0 HA PRO A 8 -27.228 15.291 -11.387 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -25.202 16.543 -12.848 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -25.864 14.997 -13.342 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -26.530 17.752 -14.355 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -26.300 16.271 -15.263 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -28.784 17.202 -14.717 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -28.463 15.481 -14.784 1.00 0.00 H new ATOM 116 N HIS A 9 -27.316 17.240 -9.894 1.00 0.00 N ATOM 117 CA HIS A 9 -27.113 18.316 -8.932 1.00 0.00 C ATOM 118 C HIS A 9 -26.069 17.926 -7.890 1.00 0.00 C ATOM 119 O HIS A 9 -26.406 17.577 -6.759 1.00 0.00 O ATOM 120 CB HIS A 9 -28.433 18.666 -8.244 1.00 0.00 C ATOM 121 CG HIS A 9 -29.547 18.959 -9.199 1.00 0.00 C ATOM 122 ND1 HIS A 9 -30.863 19.082 -8.806 1.00 0.00 N ATOM 123 CD2 HIS A 9 -29.537 19.158 -10.540 1.00 0.00 C ATOM 124 CE1 HIS A 9 -31.614 19.342 -9.862 1.00 0.00 C ATOM 125 NE2 HIS A 9 -30.833 19.394 -10.927 1.00 0.00 N ATOM 0 H HIS A 9 -27.780 16.416 -9.513 1.00 0.00 H new ATOM 0 HA HIS A 9 -26.749 19.190 -9.472 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -28.727 17.838 -7.599 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -28.279 19.533 -7.601 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -28.670 19.135 -11.184 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -32.684 19.487 -9.856 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -31.143 19.579 -11.881 1.00 0.00 H new ATOM 134 N MET A 10 -24.800 17.991 -8.279 1.00 0.00 N ATOM 135 CA MET A 10 -23.704 17.647 -7.379 1.00 0.00 C ATOM 136 C MET A 10 -23.831 16.209 -6.881 1.00 0.00 C ATOM 137 O MET A 10 -23.329 15.867 -5.811 1.00 0.00 O ATOM 138 CB MET A 10 -23.676 18.609 -6.190 1.00 0.00 C ATOM 139 CG MET A 10 -23.757 20.073 -6.591 1.00 0.00 C ATOM 140 SD MET A 10 -22.783 21.143 -5.514 1.00 0.00 S ATOM 141 CE MET A 10 -22.841 22.683 -6.427 1.00 0.00 C ATOM 0 H MET A 10 -24.505 18.279 -9.212 1.00 0.00 H new ATOM 0 HA MET A 10 -22.771 17.735 -7.936 1.00 0.00 H new ATOM 0 HB2 MET A 10 -24.508 18.376 -5.525 1.00 0.00 H new ATOM 0 HB3 MET A 10 -22.759 18.446 -5.623 1.00 0.00 H new ATOM 0 HG2 MET A 10 -23.409 20.184 -7.618 1.00 0.00 H new ATOM 0 HG3 MET A 10 -24.798 20.394 -6.571 1.00 0.00 H new ATOM 0 HE1 MET A 10 -22.281 23.447 -5.887 1.00 0.00 H new ATOM 0 HE2 MET A 10 -22.399 22.538 -7.413 1.00 0.00 H new ATOM 0 HE3 MET A 10 -23.877 23.002 -6.537 1.00 0.00 H new ATOM 151 N ASP A 11 -24.504 15.371 -7.664 1.00 0.00 N ATOM 152 CA ASP A 11 -24.695 13.970 -7.303 1.00 0.00 C ATOM 153 C ASP A 11 -25.342 13.843 -5.926 1.00 0.00 C ATOM 154 O ASP A 11 -24.666 13.580 -4.933 1.00 0.00 O ATOM 155 CB ASP A 11 -23.356 13.230 -7.318 1.00 0.00 C ATOM 156 CG ASP A 11 -23.524 11.732 -7.479 1.00 0.00 C ATOM 157 OD1 ASP A 11 -23.930 11.073 -6.499 1.00 0.00 O ATOM 158 OD2 ASP A 11 -23.252 11.220 -8.585 1.00 0.00 O ATOM 0 H ASP A 11 -24.926 15.638 -8.553 1.00 0.00 H new ATOM 0 HA ASP A 11 -25.361 13.521 -8.040 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -22.742 13.613 -8.133 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -22.821 13.435 -6.391 1.00 0.00 H new ATOM 163 N SER A 12 -26.657 14.032 -5.876 1.00 0.00 N ATOM 164 CA SER A 12 -27.396 13.940 -4.623 1.00 0.00 C ATOM 165 C SER A 12 -27.480 12.491 -4.150 1.00 0.00 C ATOM 166 O SER A 12 -26.905 11.592 -4.763 1.00 0.00 O ATOM 167 CB SER A 12 -28.803 14.518 -4.793 1.00 0.00 C ATOM 168 OG SER A 12 -29.424 14.011 -5.961 1.00 0.00 O ATOM 0 H SER A 12 -27.232 14.250 -6.690 1.00 0.00 H new ATOM 0 HA SER A 12 -26.863 14.520 -3.869 1.00 0.00 H new ATOM 0 HB2 SER A 12 -29.408 14.273 -3.920 1.00 0.00 H new ATOM 0 HB3 SER A 12 -28.749 15.605 -4.849 1.00 0.00 H new ATOM 0 HG SER A 12 -30.322 14.394 -6.046 1.00 0.00 H new ATOM 174 N ARG A 13 -28.201 12.272 -3.053 1.00 0.00 N ATOM 175 CA ARG A 13 -28.363 10.933 -2.493 1.00 0.00 C ATOM 176 C ARG A 13 -27.056 10.439 -1.880 1.00 0.00 C ATOM 177 O ARG A 13 -26.205 9.881 -2.572 1.00 0.00 O ATOM 178 CB ARG A 13 -28.841 9.954 -3.572 1.00 0.00 C ATOM 179 CG ARG A 13 -30.070 9.157 -3.164 1.00 0.00 C ATOM 180 CD ARG A 13 -31.318 10.024 -3.158 1.00 0.00 C ATOM 181 NE ARG A 13 -32.362 9.475 -2.296 1.00 0.00 N ATOM 182 CZ ARG A 13 -33.453 10.145 -1.932 1.00 0.00 C ATOM 183 NH1 ARG A 13 -33.647 11.389 -2.353 1.00 0.00 N ATOM 184 NH2 ARG A 13 -34.354 9.570 -1.148 1.00 0.00 N ATOM 0 H ARG A 13 -28.683 13.006 -2.534 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.116 10.985 -1.706 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -29.064 10.510 -4.483 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -28.032 9.263 -3.809 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -30.209 8.322 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -29.916 8.731 -2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -31.060 11.028 -2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -31.699 10.117 -4.175 1.00 0.00 H new ATOM 0 HE ARG A 13 -32.248 8.521 -1.953 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -32.958 11.836 -2.958 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -34.485 11.898 -2.071 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -34.211 8.614 -0.823 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -35.190 10.084 -0.869 1.00 0.00 H new ATOM 198 N ILE A 14 -26.908 10.651 -0.577 1.00 0.00 N ATOM 199 CA ILE A 14 -25.708 10.232 0.135 1.00 0.00 C ATOM 200 C ILE A 14 -25.750 8.740 0.456 1.00 0.00 C ATOM 201 O ILE A 14 -26.818 8.129 0.470 1.00 0.00 O ATOM 202 CB ILE A 14 -25.526 11.031 1.442 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.208 10.656 2.123 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.700 10.791 2.380 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.789 11.626 3.205 1.00 0.00 C ATOM 0 H ILE A 14 -27.606 11.111 0.008 1.00 0.00 H new ATOM 0 HA ILE A 14 -24.861 10.430 -0.522 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.494 12.092 1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -24.303 9.660 2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.422 10.603 1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -26.556 11.362 3.297 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.623 11.109 1.896 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -26.763 9.730 2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.847 11.297 3.644 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.662 12.619 2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.556 11.662 3.978 1.00 0.00 H new ATOM 217 N GLY A 15 -24.582 8.163 0.718 1.00 0.00 N ATOM 218 CA GLY A 15 -24.502 6.753 1.040 1.00 0.00 C ATOM 219 C GLY A 15 -23.468 6.011 0.216 1.00 0.00 C ATOM 220 O GLY A 15 -23.454 4.781 0.199 1.00 0.00 O ATOM 0 H GLY A 15 -23.686 8.651 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.263 6.641 2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.479 6.295 0.884 1.00 0.00 H new ATOM 224 N TRP A 16 -22.600 6.749 -0.469 1.00 0.00 N ATOM 225 CA TRP A 16 -21.562 6.134 -1.290 1.00 0.00 C ATOM 226 C TRP A 16 -20.794 5.088 -0.488 1.00 0.00 C ATOM 227 O TRP A 16 -20.453 4.020 -0.996 1.00 0.00 O ATOM 228 CB TRP A 16 -20.597 7.182 -1.854 1.00 0.00 C ATOM 229 CG TRP A 16 -20.116 8.173 -0.839 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.842 9.179 -0.278 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.801 8.263 -0.279 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.065 9.887 0.606 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.806 9.345 0.623 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.621 7.533 -0.449 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.677 9.713 1.351 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.502 7.900 0.275 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.536 8.981 1.165 1.00 0.00 C ATOM 0 H TRP A 16 -22.594 7.769 -0.472 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.054 5.644 -2.130 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.736 6.673 -2.287 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.091 7.718 -2.665 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -21.878 9.390 -0.496 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.374 10.686 1.160 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.584 6.698 -1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.701 10.546 2.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.585 7.343 0.152 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.644 9.242 1.715 1.00 0.00 H new ATOM 248 N LEU A 17 -20.549 5.402 0.777 1.00 0.00 N ATOM 249 CA LEU A 17 -19.845 4.489 1.674 1.00 0.00 C ATOM 250 C LEU A 17 -20.737 3.305 2.020 1.00 0.00 C ATOM 251 O LEU A 17 -20.265 2.240 2.417 1.00 0.00 O ATOM 252 CB LEU A 17 -19.421 5.209 2.954 1.00 0.00 C ATOM 253 CG LEU A 17 -18.470 6.386 2.742 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.967 7.623 3.475 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.062 6.025 3.196 1.00 0.00 C ATOM 0 H LEU A 17 -20.827 6.284 1.208 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.951 4.129 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.314 5.569 3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.943 4.489 3.618 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.442 6.611 1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.274 8.447 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.953 7.897 3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -19.031 7.412 4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.399 6.876 3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.076 5.769 4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.702 5.172 2.621 1.00 0.00 H new ATOM 267 N HIS A 18 -22.034 3.517 1.861 1.00 0.00 N ATOM 268 CA HIS A 18 -23.039 2.514 2.136 1.00 0.00 C ATOM 269 C HIS A 18 -23.389 1.729 0.878 1.00 0.00 C ATOM 270 O HIS A 18 -24.450 1.109 0.790 1.00 0.00 O ATOM 271 CB HIS A 18 -24.276 3.208 2.683 1.00 0.00 C ATOM 272 CG HIS A 18 -24.013 4.026 3.908 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.085 5.046 3.948 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.563 3.972 5.145 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.074 5.583 5.154 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.961 4.950 5.899 1.00 0.00 N ATOM 0 H HIS A 18 -22.418 4.403 1.533 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.650 1.806 2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.693 3.852 1.909 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -25.032 2.457 2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.331 3.288 5.476 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.446 6.401 5.476 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.166 5.154 6.877 1.00 0.00 H new ATOM 285 N ASN A 19 -22.487 1.764 -0.096 1.00 0.00 N ATOM 286 CA ASN A 19 -22.684 1.068 -1.359 1.00 0.00 C ATOM 287 C ASN A 19 -21.438 0.267 -1.718 1.00 0.00 C ATOM 288 O ASN A 19 -21.525 -0.899 -2.108 1.00 0.00 O ATOM 289 CB ASN A 19 -23.000 2.078 -2.462 1.00 0.00 C ATOM 290 CG ASN A 19 -23.198 1.426 -3.816 1.00 0.00 C ATOM 291 OD1 ASN A 19 -23.524 0.243 -3.908 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.000 2.203 -4.875 1.00 0.00 N ATOM 0 H ASN A 19 -21.605 2.272 -0.032 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.522 0.379 -1.259 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.901 2.631 -2.195 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -22.189 2.803 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -23.118 1.824 -5.815 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -22.730 3.179 -4.749 1.00 0.00 H new ATOM 299 N LEU A 20 -20.280 0.900 -1.577 1.00 0.00 N ATOM 300 CA LEU A 20 -19.011 0.253 -1.878 1.00 0.00 C ATOM 301 C LEU A 20 -18.723 -0.870 -0.886 1.00 0.00 C ATOM 302 O LEU A 20 -17.994 -1.811 -1.196 1.00 0.00 O ATOM 303 CB LEU A 20 -17.874 1.276 -1.848 1.00 0.00 C ATOM 304 CG LEU A 20 -17.753 2.067 -0.546 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.755 1.406 0.391 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.349 3.506 -0.831 1.00 0.00 C ATOM 0 H LEU A 20 -20.195 1.864 -1.255 1.00 0.00 H new ATOM 0 HA LEU A 20 -19.080 -0.177 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.933 0.757 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -18.014 1.978 -2.670 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.727 2.075 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.683 1.984 1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.088 0.394 0.622 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.777 1.365 -0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.268 4.054 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.387 3.519 -1.343 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.102 3.977 -1.462 1.00 0.00 H new ATOM 318 N GLY A 21 -19.297 -0.763 0.310 1.00 0.00 N ATOM 319 CA GLY A 21 -19.082 -1.777 1.325 1.00 0.00 C ATOM 320 C GLY A 21 -19.674 -3.124 0.952 1.00 0.00 C ATOM 321 O GLY A 21 -19.284 -4.152 1.504 1.00 0.00 O ATOM 0 H GLY A 21 -19.905 0.006 0.592 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.012 -1.891 1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.520 -1.441 2.265 1.00 0.00 H new ATOM 325 N ASP A 22 -20.620 -3.122 0.017 1.00 0.00 N ATOM 326 CA ASP A 22 -21.263 -4.358 -0.418 1.00 0.00 C ATOM 327 C ASP A 22 -20.715 -4.818 -1.767 1.00 0.00 C ATOM 328 O ASP A 22 -20.434 -6.001 -1.962 1.00 0.00 O ATOM 329 CB ASP A 22 -22.778 -4.165 -0.506 1.00 0.00 C ATOM 330 CG ASP A 22 -23.534 -5.085 0.433 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.648 -6.289 0.121 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.014 -4.602 1.480 1.00 0.00 O ATOM 0 H ASP A 22 -20.957 -2.282 -0.452 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.044 -5.129 0.320 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.024 -3.129 -0.271 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.106 -4.346 -1.530 1.00 0.00 H new ATOM 337 N GLN A 23 -20.570 -3.879 -2.694 1.00 0.00 N ATOM 338 CA GLN A 23 -20.060 -4.193 -4.025 1.00 0.00 C ATOM 339 C GLN A 23 -18.586 -4.584 -3.976 1.00 0.00 C ATOM 340 O GLN A 23 -18.097 -5.303 -4.847 1.00 0.00 O ATOM 341 CB GLN A 23 -20.249 -2.996 -4.960 1.00 0.00 C ATOM 342 CG GLN A 23 -19.571 -1.731 -4.474 1.00 0.00 C ATOM 343 CD GLN A 23 -18.768 -1.042 -5.560 1.00 0.00 C ATOM 344 OE1 GLN A 23 -18.275 -1.687 -6.486 1.00 0.00 O ATOM 345 NE2 GLN A 23 -18.633 0.274 -5.453 1.00 0.00 N ATOM 0 H GLN A 23 -20.798 -2.895 -2.550 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.626 -5.043 -4.407 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.859 -3.251 -5.946 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -21.315 -2.804 -5.079 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -20.326 -1.042 -4.094 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -18.913 -1.974 -3.640 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -19.059 0.768 -4.669 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -18.104 0.791 -6.155 1.00 0.00 H new ATOM 354 N ILE A 24 -17.882 -4.108 -2.952 1.00 0.00 N ATOM 355 CA ILE A 24 -16.464 -4.411 -2.793 1.00 0.00 C ATOM 356 C ILE A 24 -16.208 -5.916 -2.852 1.00 0.00 C ATOM 357 O ILE A 24 -15.123 -6.354 -3.234 1.00 0.00 O ATOM 358 CB ILE A 24 -15.920 -3.852 -1.462 1.00 0.00 C ATOM 359 CG1 ILE A 24 -14.432 -4.175 -1.314 1.00 0.00 C ATOM 360 CG2 ILE A 24 -16.710 -4.414 -0.288 1.00 0.00 C ATOM 361 CD1 ILE A 24 -13.823 -3.654 -0.030 1.00 0.00 C ATOM 0 H ILE A 24 -18.271 -3.512 -2.221 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.941 -3.931 -3.620 1.00 0.00 H new ATOM 0 HB ILE A 24 -16.036 -2.768 -1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.297 -5.256 -1.358 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -13.891 -3.752 -2.161 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -16.314 -4.010 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -17.759 -4.134 -0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -16.624 -5.501 -0.278 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -12.767 -3.920 0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.925 -2.569 0.007 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.338 -4.097 0.823 1.00 0.00 H new ATOM 373 N GLY A 25 -17.211 -6.701 -2.471 1.00 0.00 N ATOM 374 CA GLY A 25 -17.069 -8.144 -2.489 1.00 0.00 C ATOM 375 C GLY A 25 -16.221 -8.659 -1.343 1.00 0.00 C ATOM 376 O GLY A 25 -15.080 -8.233 -1.167 1.00 0.00 O ATOM 0 H GLY A 25 -18.118 -6.363 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.056 -8.603 -2.441 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -16.621 -8.450 -3.434 1.00 0.00 H new ATOM 380 N LYS A 26 -16.781 -9.576 -0.560 1.00 0.00 N ATOM 381 CA LYS A 26 -16.069 -10.151 0.575 1.00 0.00 C ATOM 382 C LYS A 26 -15.085 -11.223 0.115 1.00 0.00 C ATOM 383 O LYS A 26 -15.274 -11.844 -0.932 1.00 0.00 O ATOM 384 CB LYS A 26 -17.061 -10.744 1.577 1.00 0.00 C ATOM 385 CG LYS A 26 -17.395 -9.810 2.730 1.00 0.00 C ATOM 386 CD LYS A 26 -18.789 -9.220 2.587 1.00 0.00 C ATOM 387 CE LYS A 26 -19.073 -8.192 3.669 1.00 0.00 C ATOM 388 NZ LYS A 26 -18.714 -8.697 5.023 1.00 0.00 N ATOM 0 H LYS A 26 -17.726 -9.937 -0.691 1.00 0.00 H new ATOM 0 HA LYS A 26 -15.506 -9.355 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -17.981 -11.005 1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -16.649 -11.670 1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -17.325 -10.354 3.672 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -16.661 -9.005 2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -18.889 -8.755 1.606 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -19.530 -10.018 2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -18.512 -7.281 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -20.130 -7.927 3.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -19.161 -8.099 5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -19.049 -9.676 5.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -17.681 -8.670 5.141 1.00 0.00 H new ATOM 402 N PRO A 27 -14.017 -11.460 0.898 1.00 0.00 N ATOM 403 CA PRO A 27 -13.003 -12.464 0.569 1.00 0.00 C ATOM 404 C PRO A 27 -13.511 -13.883 0.780 1.00 0.00 C ATOM 405 O PRO A 27 -12.975 -14.634 1.594 1.00 0.00 O ATOM 406 CB PRO A 27 -11.867 -12.147 1.540 1.00 0.00 C ATOM 407 CG PRO A 27 -12.545 -11.533 2.712 1.00 0.00 C ATOM 408 CD PRO A 27 -13.717 -10.766 2.160 1.00 0.00 C ATOM 0 HA PRO A 27 -12.706 -12.423 -0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -11.322 -13.048 1.823 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -11.143 -11.463 1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -12.875 -12.297 3.416 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -11.867 -10.873 3.253 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -14.567 -10.787 2.842 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -13.468 -9.718 1.993 1.00 0.00 H new ATOM 416 N TYR A 28 -14.551 -14.234 0.025 1.00 0.00 N ATOM 417 CA TYR A 28 -15.173 -15.561 0.081 1.00 0.00 C ATOM 418 C TYR A 28 -14.192 -16.637 0.537 1.00 0.00 C ATOM 419 O TYR A 28 -14.103 -16.956 1.723 1.00 0.00 O ATOM 420 CB TYR A 28 -15.767 -15.932 -1.292 1.00 0.00 C ATOM 421 CG TYR A 28 -15.198 -15.146 -2.461 1.00 0.00 C ATOM 422 CD1 TYR A 28 -13.862 -14.756 -2.486 1.00 0.00 C ATOM 423 CD2 TYR A 28 -16.001 -14.790 -3.537 1.00 0.00 C ATOM 424 CE1 TYR A 28 -13.347 -14.035 -3.544 1.00 0.00 C ATOM 425 CE2 TYR A 28 -15.492 -14.070 -4.603 1.00 0.00 C ATOM 426 CZ TYR A 28 -14.166 -13.694 -4.600 1.00 0.00 C ATOM 427 OH TYR A 28 -13.655 -12.976 -5.658 1.00 0.00 O ATOM 0 H TYR A 28 -14.990 -13.604 -0.647 1.00 0.00 H new ATOM 0 HA TYR A 28 -15.973 -15.513 0.820 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -15.600 -16.994 -1.470 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -16.846 -15.780 -1.260 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -13.217 -15.023 -1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -17.041 -15.080 -3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -12.308 -13.739 -3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.130 -13.804 -5.433 1.00 0.00 H new ATOM 0 HH TYR A 28 -14.362 -12.819 -6.319 1.00 0.00 H new ATOM 437 N ASN A 29 -13.467 -17.186 -0.415 1.00 0.00 N ATOM 438 CA ASN A 29 -12.488 -18.230 -0.136 1.00 0.00 C ATOM 439 C ASN A 29 -11.149 -17.912 -0.797 1.00 0.00 C ATOM 440 O ASN A 29 -10.731 -18.590 -1.735 1.00 0.00 O ATOM 441 CB ASN A 29 -13.004 -19.585 -0.624 1.00 0.00 C ATOM 442 CG ASN A 29 -12.475 -20.737 0.208 1.00 0.00 C ATOM 443 OD1 ASN A 29 -11.417 -21.295 -0.085 1.00 0.00 O ATOM 444 ND2 ASN A 29 -13.211 -21.102 1.251 1.00 0.00 N ATOM 0 H ASN A 29 -13.534 -16.927 -1.399 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.337 -18.274 0.943 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -14.094 -19.588 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.714 -19.728 -1.665 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.906 -21.872 1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -14.081 -20.612 1.458 1.00 0.00 H new ATOM 451 N SER A 30 -10.481 -16.877 -0.299 1.00 0.00 N ATOM 452 CA SER A 30 -9.189 -16.468 -0.839 1.00 0.00 C ATOM 453 C SER A 30 -8.051 -16.964 0.047 1.00 0.00 C ATOM 454 O SER A 30 -7.006 -16.320 0.152 1.00 0.00 O ATOM 455 CB SER A 30 -9.125 -14.947 -0.969 1.00 0.00 C ATOM 456 OG SER A 30 -9.546 -14.525 -2.255 1.00 0.00 O ATOM 0 H SER A 30 -10.813 -16.306 0.478 1.00 0.00 H new ATOM 0 HA SER A 30 -9.078 -16.913 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.756 -14.487 -0.208 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.106 -14.606 -0.787 1.00 0.00 H new ATOM 0 HG SER A 30 -9.497 -13.548 -2.311 1.00 0.00 H new ATOM 462 N SER A 31 -8.260 -18.112 0.685 1.00 0.00 N ATOM 463 CA SER A 31 -7.252 -18.694 1.563 1.00 0.00 C ATOM 464 C SER A 31 -6.651 -19.952 0.943 1.00 0.00 C ATOM 465 O SER A 31 -6.879 -20.246 -0.230 1.00 0.00 O ATOM 466 CB SER A 31 -7.862 -19.021 2.928 1.00 0.00 C ATOM 467 OG SER A 31 -7.023 -18.582 3.981 1.00 0.00 O ATOM 0 H SER A 31 -9.119 -18.657 0.610 1.00 0.00 H new ATOM 0 HA SER A 31 -6.455 -17.962 1.697 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.839 -18.546 3.016 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.021 -20.096 3.010 1.00 0.00 H new ATOM 0 HG SER A 31 -7.437 -18.801 4.842 1.00 0.00 H new ATOM 473 N GLY A 32 -5.885 -20.690 1.738 1.00 0.00 N ATOM 474 CA GLY A 32 -5.265 -21.907 1.247 1.00 0.00 C ATOM 475 C GLY A 32 -5.282 -23.024 2.273 1.00 0.00 C ATOM 476 O GLY A 32 -5.900 -24.065 2.055 1.00 0.00 O ATOM 0 H GLY A 32 -5.682 -20.468 2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.784 -22.237 0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.234 -21.696 0.962 1.00 0.00 H new ATOM 480 N LEU A 33 -4.599 -22.808 3.391 1.00 0.00 N ATOM 481 CA LEU A 33 -4.536 -23.805 4.454 1.00 0.00 C ATOM 482 C LEU A 33 -5.915 -24.042 5.064 1.00 0.00 C ATOM 483 O LEU A 33 -6.845 -23.268 4.840 1.00 0.00 O ATOM 484 CB LEU A 33 -3.552 -23.363 5.540 1.00 0.00 C ATOM 485 CG LEU A 33 -2.668 -24.477 6.103 1.00 0.00 C ATOM 486 CD1 LEU A 33 -1.242 -23.985 6.296 1.00 0.00 C ATOM 487 CD2 LEU A 33 -3.237 -24.996 7.415 1.00 0.00 C ATOM 0 H LEU A 33 -4.081 -21.951 3.585 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.188 -24.741 4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.911 -22.582 5.132 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.115 -22.917 6.360 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.651 -25.298 5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.630 -24.793 6.697 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.835 -23.663 5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.238 -23.146 6.992 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.596 -25.788 7.802 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.284 -24.182 8.138 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.239 -25.390 7.246 1.00 0.00 H new ATOM 499 N GLY A 34 -6.037 -25.119 5.834 1.00 0.00 N ATOM 500 CA GLY A 34 -7.303 -25.441 6.465 1.00 0.00 C ATOM 501 C GLY A 34 -7.765 -26.851 6.152 1.00 0.00 C ATOM 502 O GLY A 34 -7.304 -27.462 5.187 1.00 0.00 O ATOM 0 H GLY A 34 -5.281 -25.774 6.032 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.207 -25.325 7.545 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -8.061 -24.732 6.134 1.00 0.00 H new ATOM 506 N GLY A 35 -8.677 -27.369 6.967 1.00 0.00 N ATOM 507 CA GLY A 35 -9.185 -28.712 6.757 1.00 0.00 C ATOM 508 C GLY A 35 -10.700 -28.753 6.669 1.00 0.00 C ATOM 509 O GLY A 35 -11.378 -28.888 7.689 1.00 0.00 O ATOM 0 H GLY A 35 -9.074 -26.882 7.771 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.760 -29.119 5.839 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.854 -29.354 7.573 1.00 0.00 H new ATOM 513 N PRO A 36 -11.265 -28.635 5.456 1.00 0.00 N ATOM 514 CA PRO A 36 -12.719 -28.659 5.255 1.00 0.00 C ATOM 515 C PRO A 36 -13.314 -30.046 5.471 1.00 0.00 C ATOM 516 O PRO A 36 -14.345 -30.195 6.126 1.00 0.00 O ATOM 517 CB PRO A 36 -12.881 -28.229 3.796 1.00 0.00 C ATOM 518 CG PRO A 36 -11.605 -28.627 3.140 1.00 0.00 C ATOM 519 CD PRO A 36 -10.534 -28.468 4.186 1.00 0.00 C ATOM 0 HA PRO A 36 -13.239 -28.015 5.965 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.735 -28.721 3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.049 -27.155 3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.653 -29.656 2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.400 -27.999 2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.749 -29.216 4.073 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.055 -27.491 4.124 1.00 0.00 H new ATOM 527 N SER A 37 -12.657 -31.060 4.914 1.00 0.00 N ATOM 528 CA SER A 37 -13.124 -32.438 5.045 1.00 0.00 C ATOM 529 C SER A 37 -13.315 -32.817 6.511 1.00 0.00 C ATOM 530 O SER A 37 -14.316 -33.431 6.879 1.00 0.00 O ATOM 531 CB SER A 37 -12.133 -33.398 4.384 1.00 0.00 C ATOM 532 OG SER A 37 -12.487 -33.648 3.035 1.00 0.00 O ATOM 0 H SER A 37 -11.801 -30.954 4.369 1.00 0.00 H new ATOM 0 HA SER A 37 -14.088 -32.515 4.543 1.00 0.00 H new ATOM 0 HB2 SER A 37 -11.129 -32.976 4.427 1.00 0.00 H new ATOM 0 HB3 SER A 37 -12.108 -34.337 4.937 1.00 0.00 H new ATOM 0 HG SER A 37 -11.837 -34.263 2.635 1.00 0.00 H new ATOM 538 N ILE A 38 -12.347 -32.445 7.341 1.00 0.00 N ATOM 539 CA ILE A 38 -12.408 -32.745 8.767 1.00 0.00 C ATOM 540 C ILE A 38 -13.508 -31.941 9.453 1.00 0.00 C ATOM 541 O ILE A 38 -14.429 -32.505 10.046 1.00 0.00 O ATOM 542 CB ILE A 38 -11.064 -32.451 9.456 1.00 0.00 C ATOM 543 CG1 ILE A 38 -9.921 -33.141 8.709 1.00 0.00 C ATOM 544 CG2 ILE A 38 -11.100 -32.897 10.912 1.00 0.00 C ATOM 545 CD1 ILE A 38 -9.213 -32.239 7.723 1.00 0.00 C ATOM 0 H ILE A 38 -11.512 -31.936 7.052 1.00 0.00 H new ATOM 0 HA ILE A 38 -12.631 -33.808 8.859 1.00 0.00 H new ATOM 0 HB ILE A 38 -10.891 -31.375 9.433 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -9.197 -33.513 9.433 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -10.315 -34.008 8.178 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -10.141 -32.681 11.383 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -11.891 -32.361 11.437 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -11.294 -33.968 10.960 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -8.415 -32.794 7.230 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.925 -31.887 6.976 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.789 -31.385 8.251 1.00 0.00 H new ATOM 557 N LYS A 39 -13.406 -30.618 9.371 1.00 0.00 N ATOM 558 CA LYS A 39 -14.389 -29.733 9.986 1.00 0.00 C ATOM 559 C LYS A 39 -15.813 -30.170 9.647 1.00 0.00 C ATOM 560 O LYS A 39 -16.742 -29.951 10.425 1.00 0.00 O ATOM 561 CB LYS A 39 -14.161 -28.289 9.536 1.00 0.00 C ATOM 562 CG LYS A 39 -14.017 -27.308 10.688 1.00 0.00 C ATOM 563 CD LYS A 39 -15.268 -26.461 10.862 1.00 0.00 C ATOM 564 CE LYS A 39 -15.158 -25.145 10.110 1.00 0.00 C ATOM 565 NZ LYS A 39 -15.681 -25.254 8.721 1.00 0.00 N ATOM 0 H LYS A 39 -12.651 -30.135 8.884 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.263 -29.792 11.067 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -13.263 -28.247 8.920 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -14.995 -27.978 8.907 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -13.816 -27.855 11.609 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.160 -26.659 10.509 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.136 -27.014 10.504 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -15.431 -26.263 11.922 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -15.710 -24.373 10.646 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.115 -24.829 10.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -15.619 -24.327 8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -15.116 -25.948 8.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -16.674 -25.563 8.747 1.00 0.00 H new ATOM 579 N ASP A 40 -15.976 -30.792 8.483 1.00 0.00 N ATOM 580 CA ASP A 40 -17.285 -31.262 8.049 1.00 0.00 C ATOM 581 C ASP A 40 -17.548 -32.676 8.556 1.00 0.00 C ATOM 582 O ASP A 40 -18.698 -33.076 8.738 1.00 0.00 O ATOM 583 CB ASP A 40 -17.392 -31.220 6.522 1.00 0.00 C ATOM 584 CG ASP A 40 -18.610 -30.452 6.049 1.00 0.00 C ATOM 585 OD1 ASP A 40 -18.904 -29.386 6.628 1.00 0.00 O ATOM 586 OD2 ASP A 40 -19.272 -30.919 5.096 1.00 0.00 O ATOM 0 H ASP A 40 -15.219 -30.981 7.826 1.00 0.00 H new ATOM 0 HA ASP A 40 -18.040 -30.598 8.471 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -16.494 -30.760 6.110 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -17.435 -32.238 6.135 1.00 0.00 H new ATOM 591 N LYS A 41 -16.477 -33.420 8.797 1.00 0.00 N ATOM 592 CA LYS A 41 -16.589 -34.777 9.297 1.00 0.00 C ATOM 593 C LYS A 41 -17.036 -34.763 10.756 1.00 0.00 C ATOM 594 O LYS A 41 -17.532 -35.761 11.276 1.00 0.00 O ATOM 595 CB LYS A 41 -15.250 -35.502 9.158 1.00 0.00 C ATOM 596 CG LYS A 41 -15.344 -36.819 8.409 1.00 0.00 C ATOM 597 CD LYS A 41 -16.358 -37.753 9.055 1.00 0.00 C ATOM 598 CE LYS A 41 -17.728 -37.686 8.385 1.00 0.00 C ATOM 599 NZ LYS A 41 -17.645 -37.333 6.939 1.00 0.00 N ATOM 0 H LYS A 41 -15.519 -33.102 8.653 1.00 0.00 H new ATOM 0 HA LYS A 41 -17.336 -35.309 8.708 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.546 -34.850 8.641 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.843 -35.688 10.152 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -15.628 -36.631 7.374 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.366 -37.299 8.389 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -15.985 -38.776 9.009 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -16.461 -37.498 10.110 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -18.227 -38.649 8.492 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -18.344 -36.949 8.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -18.528 -37.608 6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -17.503 -36.308 6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.846 -37.837 6.504 1.00 0.00 H new ATOM 613 N TYR A 42 -16.857 -33.614 11.407 1.00 0.00 N ATOM 614 CA TYR A 42 -17.246 -33.462 12.806 1.00 0.00 C ATOM 615 C TYR A 42 -17.854 -32.085 13.052 1.00 0.00 C ATOM 616 O TYR A 42 -17.095 -31.093 13.041 1.00 0.00 O ATOM 617 CB TYR A 42 -16.042 -33.671 13.730 1.00 0.00 C ATOM 618 CG TYR A 42 -15.059 -34.703 13.224 1.00 0.00 C ATOM 619 CD1 TYR A 42 -14.058 -34.349 12.329 1.00 0.00 C ATOM 620 CD2 TYR A 42 -15.134 -36.027 13.635 1.00 0.00 C ATOM 621 CE1 TYR A 42 -13.160 -35.284 11.858 1.00 0.00 C ATOM 622 CE2 TYR A 42 -14.238 -36.970 13.169 1.00 0.00 C ATOM 623 CZ TYR A 42 -13.252 -36.593 12.280 1.00 0.00 C ATOM 624 OH TYR A 42 -12.358 -37.529 11.811 1.00 0.00 O ATOM 625 OXT TYR A 42 -19.083 -32.010 13.254 1.00 0.00 O ATOM 0 H TYR A 42 -16.447 -32.779 10.989 1.00 0.00 H new ATOM 0 HA TYR A 42 -17.996 -34.221 13.028 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -15.524 -32.721 13.858 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -16.399 -33.974 14.714 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.981 -33.324 11.996 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -15.905 -36.325 14.330 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.388 -34.992 11.162 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.309 -37.996 13.499 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.561 -38.402 12.207 1.00 0.00 H new TER 635 TYR A 42