USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 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 Single : A 1 ALA N :NH3+ -123:sc= 0.125 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.132 K(o=-0.13,f=-0.82) USER MOD Single : A 9 HIS : no HE2:sc= -1.67 X(o=-1.7,f=-1.9) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -2.18 K(o=-2.2,f=-4.5!) USER MOD Single : A 19 ASN : amide:sc= -0.167 K(o=-0.17,f=-2.4!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.53) 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 29 ASN : amide:sc= -0.58 K(o=-0.58,f=-2.1) 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+ -166:sc= -0.0417 (180deg=-0.229) USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.127 (180deg=-0.602) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -29.522 27.683 11.167 1.00 0.00 N ATOM 2 CA ALA A 1 -30.601 28.703 11.220 1.00 0.00 C ATOM 3 C ALA A 1 -31.540 28.570 10.027 1.00 0.00 C ATOM 4 O ALA A 1 -31.376 27.681 9.191 1.00 0.00 O ATOM 5 CB ALA A 1 -30.002 30.101 11.265 1.00 0.00 C ATOM 0 H1 ALA A 1 -29.538 27.116 12.038 1.00 0.00 H new ATOM 0 H2 ALA A 1 -29.672 27.062 10.347 1.00 0.00 H new ATOM 0 H3 ALA A 1 -28.600 28.157 11.079 1.00 0.00 H new ATOM 0 HA ALA A 1 -31.181 28.536 12.128 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -30.803 30.839 11.304 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -29.375 30.200 12.151 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -29.398 30.267 10.373 1.00 0.00 H new ATOM 13 N ILE A 2 -32.526 29.457 9.955 1.00 0.00 N ATOM 14 CA ILE A 2 -33.492 29.439 8.863 1.00 0.00 C ATOM 15 C ILE A 2 -33.445 30.736 8.064 1.00 0.00 C ATOM 16 O ILE A 2 -32.979 31.763 8.556 1.00 0.00 O ATOM 17 CB ILE A 2 -34.926 29.223 9.383 1.00 0.00 C ATOM 18 CG1 ILE A 2 -34.969 28.041 10.355 1.00 0.00 C ATOM 19 CG2 ILE A 2 -35.883 28.996 8.221 1.00 0.00 C ATOM 20 CD1 ILE A 2 -35.076 28.457 11.807 1.00 0.00 C ATOM 0 H ILE A 2 -32.677 30.198 10.640 1.00 0.00 H new ATOM 0 HA ILE A 2 -33.218 28.606 8.215 1.00 0.00 H new ATOM 0 HB ILE A 2 -35.241 30.119 9.918 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -35.818 27.405 10.104 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -34.070 27.439 10.223 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -36.892 28.845 8.605 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -35.871 29.866 7.564 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -35.572 28.114 7.661 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -35.102 27.569 12.439 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -34.214 29.068 12.075 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -35.989 29.033 11.954 1.00 0.00 H new ATOM 32 N GLY A 3 -33.932 30.682 6.829 1.00 0.00 N ATOM 33 CA GLY A 3 -33.936 31.859 5.980 1.00 0.00 C ATOM 34 C GLY A 3 -33.589 31.539 4.539 1.00 0.00 C ATOM 35 O GLY A 3 -32.838 32.273 3.896 1.00 0.00 O ATOM 0 H GLY A 3 -34.324 29.844 6.400 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -34.920 32.326 6.018 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -33.223 32.586 6.369 1.00 0.00 H new ATOM 39 N ASN A 4 -34.139 30.440 4.029 1.00 0.00 N ATOM 40 CA ASN A 4 -33.885 30.024 2.654 1.00 0.00 C ATOM 41 C ASN A 4 -34.621 28.726 2.336 1.00 0.00 C ATOM 42 O ASN A 4 -35.507 28.696 1.482 1.00 0.00 O ATOM 43 CB ASN A 4 -32.382 29.844 2.420 1.00 0.00 C ATOM 44 CG ASN A 4 -31.887 30.623 1.218 1.00 0.00 C ATOM 45 OD1 ASN A 4 -31.210 31.642 1.359 1.00 0.00 O ATOM 46 ND2 ASN A 4 -32.223 30.146 0.024 1.00 0.00 N ATOM 0 H ASN A 4 -34.763 29.822 4.548 1.00 0.00 H new ATOM 0 HA ASN A 4 -34.256 30.805 1.990 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -31.838 30.166 3.308 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -32.163 28.786 2.279 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -31.918 30.628 -0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -32.786 29.298 -0.047 1.00 0.00 H new ATOM 53 N MET A 5 -34.245 27.653 3.029 1.00 0.00 N ATOM 54 CA MET A 5 -34.858 26.350 2.828 1.00 0.00 C ATOM 55 C MET A 5 -36.383 26.459 2.791 1.00 0.00 C ATOM 56 O MET A 5 -36.989 27.118 3.636 1.00 0.00 O ATOM 57 CB MET A 5 -34.403 25.384 3.935 1.00 0.00 C ATOM 58 CG MET A 5 -35.517 24.540 4.535 1.00 0.00 C ATOM 59 SD MET A 5 -34.935 23.452 5.849 1.00 0.00 S ATOM 60 CE MET A 5 -36.236 22.222 5.871 1.00 0.00 C ATOM 0 H MET A 5 -33.513 27.665 3.739 1.00 0.00 H new ATOM 0 HA MET A 5 -34.535 25.958 1.864 1.00 0.00 H new ATOM 0 HB2 MET A 5 -33.640 24.720 3.529 1.00 0.00 H new ATOM 0 HB3 MET A 5 -33.932 25.960 4.731 1.00 0.00 H new ATOM 0 HG2 MET A 5 -36.292 25.197 4.929 1.00 0.00 H new ATOM 0 HG3 MET A 5 -35.976 23.940 3.749 1.00 0.00 H new ATOM 0 HE1 MET A 5 -36.019 21.476 6.636 1.00 0.00 H new ATOM 0 HE2 MET A 5 -37.188 22.703 6.094 1.00 0.00 H new ATOM 0 HE3 MET A 5 -36.294 21.736 4.897 1.00 0.00 H new ATOM 70 N GLU A 6 -36.994 25.808 1.806 1.00 0.00 N ATOM 71 CA GLU A 6 -38.444 25.832 1.661 1.00 0.00 C ATOM 72 C GLU A 6 -38.899 24.860 0.576 1.00 0.00 C ATOM 73 O GLU A 6 -39.900 24.161 0.736 1.00 0.00 O ATOM 74 CB GLU A 6 -38.919 27.246 1.327 1.00 0.00 C ATOM 75 CG GLU A 6 -40.315 27.556 1.842 1.00 0.00 C ATOM 76 CD GLU A 6 -40.501 29.023 2.177 1.00 0.00 C ATOM 77 OE1 GLU A 6 -39.753 29.534 3.037 1.00 0.00 O ATOM 78 OE2 GLU A 6 -41.393 29.660 1.580 1.00 0.00 O ATOM 0 H GLU A 6 -36.508 25.258 1.098 1.00 0.00 H new ATOM 0 HA GLU A 6 -38.885 25.522 2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -38.217 27.965 1.749 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -38.902 27.380 0.245 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -41.049 27.263 1.091 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -40.512 26.956 2.731 1.00 0.00 H new ATOM 85 N GLN A 7 -38.160 24.824 -0.528 1.00 0.00 N ATOM 86 CA GLN A 7 -38.490 23.939 -1.640 1.00 0.00 C ATOM 87 C GLN A 7 -37.970 22.526 -1.383 1.00 0.00 C ATOM 88 O GLN A 7 -37.037 22.331 -0.603 1.00 0.00 O ATOM 89 CB GLN A 7 -37.904 24.487 -2.942 1.00 0.00 C ATOM 90 CG GLN A 7 -38.955 24.821 -3.989 1.00 0.00 C ATOM 91 CD GLN A 7 -39.300 26.297 -4.021 1.00 0.00 C ATOM 92 OE1 GLN A 7 -38.424 27.153 -3.889 1.00 0.00 O ATOM 93 NE2 GLN A 7 -40.580 26.602 -4.195 1.00 0.00 N ATOM 0 H GLN A 7 -37.329 25.397 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 7 -39.575 23.894 -1.730 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -37.325 25.384 -2.721 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -37.211 23.754 -3.356 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -38.594 24.515 -4.971 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -39.858 24.245 -3.788 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -41.271 25.860 -4.300 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -40.872 27.579 -4.224 1.00 0.00 H new ATOM 102 N PRO A 8 -38.571 21.517 -2.038 1.00 0.00 N ATOM 103 CA PRO A 8 -38.166 20.119 -1.877 1.00 0.00 C ATOM 104 C PRO A 8 -36.881 19.798 -2.632 1.00 0.00 C ATOM 105 O PRO A 8 -36.908 19.512 -3.829 1.00 0.00 O ATOM 106 CB PRO A 8 -39.342 19.349 -2.473 1.00 0.00 C ATOM 107 CG PRO A 8 -39.899 20.264 -3.508 1.00 0.00 C ATOM 108 CD PRO A 8 -39.693 21.662 -2.986 1.00 0.00 C ATOM 0 HA PRO A 8 -37.953 19.869 -0.838 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -39.018 18.405 -2.911 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -40.086 19.109 -1.713 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -39.392 20.126 -4.463 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -40.957 20.063 -3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -39.452 22.358 -3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -40.588 22.042 -2.493 1.00 0.00 H new ATOM 116 N HIS A 9 -35.758 19.850 -1.926 1.00 0.00 N ATOM 117 CA HIS A 9 -34.463 19.564 -2.530 1.00 0.00 C ATOM 118 C HIS A 9 -34.010 18.147 -2.199 1.00 0.00 C ATOM 119 O HIS A 9 -33.681 17.365 -3.091 1.00 0.00 O ATOM 120 CB HIS A 9 -33.419 20.572 -2.046 1.00 0.00 C ATOM 121 CG HIS A 9 -33.782 21.996 -2.334 1.00 0.00 C ATOM 122 ND1 HIS A 9 -32.923 23.051 -2.110 1.00 0.00 N ATOM 123 CD2 HIS A 9 -34.921 22.538 -2.830 1.00 0.00 C ATOM 124 CE1 HIS A 9 -33.516 24.178 -2.455 1.00 0.00 C ATOM 125 NE2 HIS A 9 -34.728 23.896 -2.896 1.00 0.00 N ATOM 0 H HIS A 9 -35.718 20.088 -0.935 1.00 0.00 H new ATOM 0 HA HIS A 9 -34.567 19.649 -3.612 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -33.280 20.451 -0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -32.463 20.347 -2.518 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -31.977 22.972 -1.736 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -35.813 22.002 -3.119 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -33.083 25.165 -2.388 1.00 0.00 H new ATOM 134 N MET A 10 -33.993 17.824 -0.910 1.00 0.00 N ATOM 135 CA MET A 10 -33.580 16.499 -0.460 1.00 0.00 C ATOM 136 C MET A 10 -32.152 16.193 -0.905 1.00 0.00 C ATOM 137 O MET A 10 -31.931 15.362 -1.786 1.00 0.00 O ATOM 138 CB MET A 10 -34.538 15.434 -0.996 1.00 0.00 C ATOM 139 CG MET A 10 -35.634 15.053 -0.013 1.00 0.00 C ATOM 140 SD MET A 10 -35.890 13.270 0.088 1.00 0.00 S ATOM 141 CE MET A 10 -37.568 13.204 0.709 1.00 0.00 C ATOM 0 H MET A 10 -34.260 18.461 -0.159 1.00 0.00 H new ATOM 0 HA MET A 10 -33.610 16.486 0.630 1.00 0.00 H new ATOM 0 HB2 MET A 10 -34.996 15.799 -1.915 1.00 0.00 H new ATOM 0 HB3 MET A 10 -33.968 14.542 -1.256 1.00 0.00 H new ATOM 0 HG2 MET A 10 -35.379 15.436 0.975 1.00 0.00 H new ATOM 0 HG3 MET A 10 -36.566 15.533 -0.310 1.00 0.00 H new ATOM 0 HE1 MET A 10 -37.872 12.164 0.825 1.00 0.00 H new ATOM 0 HE2 MET A 10 -37.619 13.707 1.675 1.00 0.00 H new ATOM 0 HE3 MET A 10 -38.236 13.701 0.006 1.00 0.00 H new ATOM 151 N ASP A 11 -31.188 16.870 -0.288 1.00 0.00 N ATOM 152 CA ASP A 11 -29.783 16.668 -0.621 1.00 0.00 C ATOM 153 C ASP A 11 -29.032 16.039 0.548 1.00 0.00 C ATOM 154 O ASP A 11 -27.835 16.269 0.727 1.00 0.00 O ATOM 155 CB ASP A 11 -29.132 17.998 -1.004 1.00 0.00 C ATOM 156 CG ASP A 11 -29.306 19.060 0.063 1.00 0.00 C ATOM 157 OD1 ASP A 11 -29.573 18.692 1.226 1.00 0.00 O ATOM 158 OD2 ASP A 11 -29.176 20.258 -0.264 1.00 0.00 O ATOM 0 H ASP A 11 -31.354 17.561 0.443 1.00 0.00 H new ATOM 0 HA ASP A 11 -29.731 15.988 -1.471 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -28.069 17.839 -1.184 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -29.564 18.354 -1.939 1.00 0.00 H new ATOM 163 N SER A 12 -29.743 15.244 1.342 1.00 0.00 N ATOM 164 CA SER A 12 -29.144 14.581 2.495 1.00 0.00 C ATOM 165 C SER A 12 -29.271 13.065 2.377 1.00 0.00 C ATOM 166 O SER A 12 -29.341 12.360 3.384 1.00 0.00 O ATOM 167 CB SER A 12 -29.805 15.061 3.788 1.00 0.00 C ATOM 168 OG SER A 12 -31.164 15.400 3.571 1.00 0.00 O ATOM 0 H SER A 12 -30.734 15.043 1.208 1.00 0.00 H new ATOM 0 HA SER A 12 -28.085 14.838 2.521 1.00 0.00 H new ATOM 0 HB2 SER A 12 -29.738 14.280 4.546 1.00 0.00 H new ATOM 0 HB3 SER A 12 -29.268 15.927 4.175 1.00 0.00 H new ATOM 0 HG SER A 12 -31.564 15.702 4.413 1.00 0.00 H new ATOM 174 N ARG A 13 -29.299 12.570 1.145 1.00 0.00 N ATOM 175 CA ARG A 13 -29.416 11.139 0.900 1.00 0.00 C ATOM 176 C ARG A 13 -28.082 10.558 0.443 1.00 0.00 C ATOM 177 O ARG A 13 -27.991 9.934 -0.615 1.00 0.00 O ATOM 178 CB ARG A 13 -30.496 10.862 -0.148 1.00 0.00 C ATOM 179 CG ARG A 13 -30.957 9.414 -0.175 1.00 0.00 C ATOM 180 CD ARG A 13 -31.786 9.071 1.052 1.00 0.00 C ATOM 181 NE ARG A 13 -31.749 7.643 1.357 1.00 0.00 N ATOM 182 CZ ARG A 13 -32.308 7.103 2.437 1.00 0.00 C ATOM 183 NH1 ARG A 13 -32.945 7.867 3.316 1.00 0.00 N ATOM 184 NH2 ARG A 13 -32.231 5.793 2.639 1.00 0.00 N ATOM 0 H ARG A 13 -29.242 13.139 0.301 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.701 10.657 1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -31.354 11.505 0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -30.114 11.132 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -31.546 9.235 -1.075 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.090 8.756 -0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -31.416 9.634 1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -32.819 9.380 0.890 1.00 0.00 H new ATOM 0 HE ARG A 13 -31.267 7.024 0.705 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -33.008 8.874 3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -33.372 7.447 4.142 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -31.743 5.201 1.966 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -32.659 5.379 3.467 1.00 0.00 H new ATOM 198 N ILE A 14 -27.048 10.766 1.250 1.00 0.00 N ATOM 199 CA ILE A 14 -25.717 10.264 0.933 1.00 0.00 C ATOM 200 C ILE A 14 -25.585 8.795 1.320 1.00 0.00 C ATOM 201 O ILE A 14 -26.018 8.388 2.397 1.00 0.00 O ATOM 202 CB ILE A 14 -24.617 11.069 1.656 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.968 12.559 1.686 1.00 0.00 C ATOM 204 CG2 ILE A 14 -23.272 10.848 0.981 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.896 13.423 2.316 1.00 0.00 C ATOM 0 H ILE A 14 -27.106 11.279 2.129 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.587 10.375 -0.143 1.00 0.00 H new ATOM 0 HB ILE A 14 -24.550 10.716 2.685 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -25.147 12.902 0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -25.900 12.693 2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -22.505 11.422 1.501 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -23.018 9.789 1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -23.328 11.175 -0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -24.214 14.465 2.302 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.733 13.107 3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -22.968 13.319 1.754 1.00 0.00 H new ATOM 217 N GLY A 15 -24.988 8.003 0.435 1.00 0.00 N ATOM 218 CA GLY A 15 -24.817 6.589 0.714 1.00 0.00 C ATOM 219 C GLY A 15 -23.722 5.933 -0.106 1.00 0.00 C ATOM 220 O GLY A 15 -23.619 4.707 -0.130 1.00 0.00 O ATOM 0 H GLY A 15 -24.622 8.313 -0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.592 6.461 1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.759 6.074 0.524 1.00 0.00 H new ATOM 224 N TRP A 16 -22.900 6.734 -0.777 1.00 0.00 N ATOM 225 CA TRP A 16 -21.813 6.188 -1.588 1.00 0.00 C ATOM 226 C TRP A 16 -20.978 5.216 -0.767 1.00 0.00 C ATOM 227 O TRP A 16 -20.666 4.108 -1.210 1.00 0.00 O ATOM 228 CB TRP A 16 -20.926 7.298 -2.158 1.00 0.00 C ATOM 229 CG TRP A 16 -20.422 8.254 -1.126 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.161 9.170 -0.444 1.00 0.00 C ATOM 231 CD2 TRP A 16 -19.074 8.398 -0.663 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.362 9.876 0.421 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.074 9.420 0.307 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.868 7.761 -0.970 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.915 9.821 0.967 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.719 8.160 -0.312 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.750 9.180 0.647 1.00 0.00 C ATOM 0 H TRP A 16 -22.963 7.752 -0.777 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.260 5.654 -2.427 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -20.075 6.845 -2.667 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.490 7.852 -2.909 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.224 9.320 -0.565 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.675 10.618 1.046 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.834 6.972 -1.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.935 10.610 1.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.781 7.676 -0.542 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.835 9.466 1.144 1.00 0.00 H new ATOM 248 N LEU A 17 -20.645 5.635 0.447 1.00 0.00 N ATOM 249 CA LEU A 17 -19.871 4.801 1.358 1.00 0.00 C ATOM 250 C LEU A 17 -20.682 3.572 1.746 1.00 0.00 C ATOM 251 O LEU A 17 -20.139 2.555 2.179 1.00 0.00 O ATOM 252 CB LEU A 17 -19.483 5.588 2.611 1.00 0.00 C ATOM 253 CG LEU A 17 -18.521 6.753 2.368 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.990 8.000 3.104 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.111 6.378 2.797 1.00 0.00 C ATOM 0 H LEU A 17 -20.899 6.548 0.824 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.958 4.486 0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.390 5.976 3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.028 4.903 3.326 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.510 6.971 1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.292 8.816 2.918 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.981 8.282 2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -19.033 7.796 4.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.440 7.218 2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.107 6.132 3.859 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.773 5.515 2.223 1.00 0.00 H new ATOM 267 N HIS A 18 -21.991 3.686 1.572 1.00 0.00 N ATOM 268 CA HIS A 18 -22.922 2.623 1.876 1.00 0.00 C ATOM 269 C HIS A 18 -23.204 1.782 0.634 1.00 0.00 C ATOM 270 O HIS A 18 -24.199 1.059 0.571 1.00 0.00 O ATOM 271 CB HIS A 18 -24.213 3.233 2.398 1.00 0.00 C ATOM 272 CG HIS A 18 -24.011 4.207 3.519 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.318 5.391 3.375 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.423 4.169 4.807 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.310 6.038 4.527 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.974 5.319 5.413 1.00 0.00 N ATOM 0 H HIS A 18 -22.435 4.530 1.212 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.488 1.971 2.634 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.723 3.738 1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.871 2.433 2.738 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -24.998 3.382 5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.840 6.993 4.712 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.129 5.575 6.388 1.00 0.00 H new ATOM 285 N ASN A 19 -22.318 1.887 -0.347 1.00 0.00 N ATOM 286 CA ASN A 19 -22.452 1.147 -1.593 1.00 0.00 C ATOM 287 C ASN A 19 -21.181 0.358 -1.875 1.00 0.00 C ATOM 288 O ASN A 19 -21.231 -0.827 -2.207 1.00 0.00 O ATOM 289 CB ASN A 19 -22.734 2.110 -2.749 1.00 0.00 C ATOM 290 CG ASN A 19 -23.670 1.521 -3.784 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.191 0.418 -3.611 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.889 2.256 -4.867 1.00 0.00 N ATOM 0 H ASN A 19 -21.492 2.483 -0.302 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.286 0.452 -1.498 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.167 3.029 -2.354 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.793 2.382 -3.228 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.511 1.913 -5.599 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.435 3.164 -4.967 1.00 0.00 H new ATOM 299 N LEU A 20 -20.039 1.025 -1.731 1.00 0.00 N ATOM 300 CA LEU A 20 -18.750 0.386 -1.962 1.00 0.00 C ATOM 301 C LEU A 20 -18.569 -0.817 -1.042 1.00 0.00 C ATOM 302 O LEU A 20 -17.885 -1.779 -1.390 1.00 0.00 O ATOM 303 CB LEU A 20 -17.613 1.386 -1.741 1.00 0.00 C ATOM 304 CG LEU A 20 -17.510 1.936 -0.319 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.549 1.098 0.508 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.071 3.392 -0.340 1.00 0.00 C ATOM 0 H LEU A 20 -19.981 2.006 -1.456 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.724 0.040 -2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.670 0.905 -1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.743 2.221 -2.430 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.496 1.883 0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.488 1.504 1.518 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.908 0.070 0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.561 1.118 0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.003 3.766 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.096 3.471 -0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.799 3.983 -0.896 1.00 0.00 H new ATOM 318 N GLY A 21 -19.190 -0.755 0.132 1.00 0.00 N ATOM 319 CA GLY A 21 -19.087 -1.848 1.082 1.00 0.00 C ATOM 320 C GLY A 21 -19.749 -3.116 0.579 1.00 0.00 C ATOM 321 O GLY A 21 -19.296 -4.221 0.877 1.00 0.00 O ATOM 0 H GLY A 21 -19.762 0.031 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.036 -2.048 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.547 -1.551 2.025 1.00 0.00 H new ATOM 325 N ASP A 22 -20.822 -2.955 -0.189 1.00 0.00 N ATOM 326 CA ASP A 22 -21.548 -4.094 -0.738 1.00 0.00 C ATOM 327 C ASP A 22 -20.869 -4.611 -2.003 1.00 0.00 C ATOM 328 O ASP A 22 -20.907 -5.806 -2.295 1.00 0.00 O ATOM 329 CB ASP A 22 -22.995 -3.703 -1.044 1.00 0.00 C ATOM 330 CG ASP A 22 -23.756 -3.287 0.198 1.00 0.00 C ATOM 331 OD1 ASP A 22 -24.211 -4.180 0.943 1.00 0.00 O ATOM 332 OD2 ASP A 22 -23.899 -2.066 0.426 1.00 0.00 O ATOM 0 H ASP A 22 -21.208 -2.046 -0.445 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.545 -4.890 0.006 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.003 -2.884 -1.763 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.504 -4.544 -1.514 1.00 0.00 H new ATOM 337 N GLN A 23 -20.247 -3.703 -2.747 1.00 0.00 N ATOM 338 CA GLN A 23 -19.558 -4.067 -3.980 1.00 0.00 C ATOM 339 C GLN A 23 -18.388 -5.004 -3.689 1.00 0.00 C ATOM 340 O GLN A 23 -18.214 -6.021 -4.360 1.00 0.00 O ATOM 341 CB GLN A 23 -19.057 -2.815 -4.699 1.00 0.00 C ATOM 342 CG GLN A 23 -20.124 -2.120 -5.528 1.00 0.00 C ATOM 343 CD GLN A 23 -20.187 -2.639 -6.952 1.00 0.00 C ATOM 344 OE1 GLN A 23 -20.569 -3.785 -7.192 1.00 0.00 O ATOM 345 NE2 GLN A 23 -19.809 -1.795 -7.905 1.00 0.00 N ATOM 0 H GLN A 23 -20.206 -2.710 -2.518 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.267 -4.586 -4.625 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -18.669 -2.113 -3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -18.225 -3.088 -5.348 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.095 -2.257 -5.052 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -19.925 -1.048 -5.544 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -19.500 -0.854 -7.660 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -19.828 -2.087 -8.882 1.00 0.00 H new ATOM 354 N ILE A 24 -17.593 -4.652 -2.685 1.00 0.00 N ATOM 355 CA ILE A 24 -16.442 -5.462 -2.305 1.00 0.00 C ATOM 356 C ILE A 24 -16.824 -6.500 -1.255 1.00 0.00 C ATOM 357 O ILE A 24 -16.823 -7.702 -1.526 1.00 0.00 O ATOM 358 CB ILE A 24 -15.295 -4.589 -1.756 1.00 0.00 C ATOM 359 CG1 ILE A 24 -14.985 -3.445 -2.724 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.053 -5.434 -1.515 1.00 0.00 C ATOM 361 CD1 ILE A 24 -14.741 -2.120 -2.034 1.00 0.00 C ATOM 0 H ILE A 24 -17.724 -3.813 -2.120 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.101 -5.970 -3.207 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.611 -4.161 -0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.106 -3.706 -3.313 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.815 -3.335 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.253 -4.803 -1.128 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.280 -6.217 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.735 -5.889 -2.453 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.527 -1.355 -2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -15.628 -1.836 -1.467 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.892 -2.213 -1.357 1.00 0.00 H new ATOM 373 N GLY A 25 -17.155 -6.030 -0.056 1.00 0.00 N ATOM 374 CA GLY A 25 -17.538 -6.932 1.015 1.00 0.00 C ATOM 375 C GLY A 25 -16.446 -7.114 2.051 1.00 0.00 C ATOM 376 O GLY A 25 -16.541 -7.988 2.913 1.00 0.00 O ATOM 0 H GLY A 25 -17.165 -5.041 0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.435 -6.549 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.795 -7.903 0.591 1.00 0.00 H new ATOM 380 N LYS A 26 -15.406 -6.288 1.972 1.00 0.00 N ATOM 381 CA LYS A 26 -14.297 -6.363 2.905 1.00 0.00 C ATOM 382 C LYS A 26 -14.783 -6.193 4.346 1.00 0.00 C ATOM 383 O LYS A 26 -15.639 -5.353 4.621 1.00 0.00 O ATOM 384 CB LYS A 26 -13.274 -5.283 2.563 1.00 0.00 C ATOM 385 CG LYS A 26 -13.833 -3.871 2.621 1.00 0.00 C ATOM 386 CD LYS A 26 -12.854 -2.909 3.275 1.00 0.00 C ATOM 387 CE LYS A 26 -12.876 -1.545 2.604 1.00 0.00 C ATOM 388 NZ LYS A 26 -13.372 -0.482 3.523 1.00 0.00 N ATOM 0 H LYS A 26 -15.313 -5.557 1.266 1.00 0.00 H new ATOM 0 HA LYS A 26 -13.832 -7.345 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -12.433 -5.360 3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -12.884 -5.469 1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.062 -3.528 1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -14.770 -3.872 3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.101 -2.800 4.331 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.847 -3.324 3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.872 -1.291 2.264 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.511 -1.586 1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.372 0.433 3.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.340 -0.710 3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.751 -0.425 4.355 1.00 0.00 H new ATOM 402 N PRO A 27 -14.249 -6.994 5.288 1.00 0.00 N ATOM 403 CA PRO A 27 -14.641 -6.926 6.701 1.00 0.00 C ATOM 404 C PRO A 27 -14.176 -5.637 7.377 1.00 0.00 C ATOM 405 O PRO A 27 -13.437 -5.676 8.360 1.00 0.00 O ATOM 406 CB PRO A 27 -13.949 -8.142 7.339 1.00 0.00 C ATOM 407 CG PRO A 27 -13.470 -8.979 6.198 1.00 0.00 C ATOM 408 CD PRO A 27 -13.232 -8.031 5.061 1.00 0.00 C ATOM 0 HA PRO A 27 -15.725 -6.933 6.813 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.118 -7.832 7.973 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.641 -8.700 7.970 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -12.555 -9.510 6.461 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -14.210 -9.733 5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -12.223 -7.620 5.081 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -13.359 -8.518 4.094 1.00 0.00 H new ATOM 416 N TYR A 28 -14.626 -4.497 6.844 1.00 0.00 N ATOM 417 CA TYR A 28 -14.280 -3.171 7.377 1.00 0.00 C ATOM 418 C TYR A 28 -12.979 -3.187 8.181 1.00 0.00 C ATOM 419 O TYR A 28 -12.994 -3.083 9.407 1.00 0.00 O ATOM 420 CB TYR A 28 -15.422 -2.624 8.243 1.00 0.00 C ATOM 421 CG TYR A 28 -16.236 -3.692 8.936 1.00 0.00 C ATOM 422 CD1 TYR A 28 -15.630 -4.624 9.765 1.00 0.00 C ATOM 423 CD2 TYR A 28 -17.614 -3.767 8.761 1.00 0.00 C ATOM 424 CE1 TYR A 28 -16.369 -5.604 10.401 1.00 0.00 C ATOM 425 CE2 TYR A 28 -18.362 -4.742 9.394 1.00 0.00 C ATOM 426 CZ TYR A 28 -17.734 -5.657 10.212 1.00 0.00 C ATOM 427 OH TYR A 28 -18.474 -6.631 10.843 1.00 0.00 O ATOM 0 H TYR A 28 -15.241 -4.465 6.031 1.00 0.00 H new ATOM 0 HA TYR A 28 -14.128 -2.516 6.519 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -15.005 -1.955 8.995 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -16.084 -2.026 7.617 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -14.561 -4.583 9.916 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -18.108 -3.052 8.120 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -15.881 -6.323 11.042 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -19.431 -4.787 9.249 1.00 0.00 H new ATOM 0 HH TYR A 28 -19.419 -6.529 10.606 1.00 0.00 H new ATOM 437 N ASN A 29 -11.857 -3.309 7.479 1.00 0.00 N ATOM 438 CA ASN A 29 -10.548 -3.332 8.117 1.00 0.00 C ATOM 439 C ASN A 29 -10.426 -4.515 9.080 1.00 0.00 C ATOM 440 O ASN A 29 -9.862 -5.552 8.733 1.00 0.00 O ATOM 441 CB ASN A 29 -10.306 -2.011 8.854 1.00 0.00 C ATOM 442 CG ASN A 29 -9.084 -2.048 9.753 1.00 0.00 C ATOM 443 OD1 ASN A 29 -9.178 -2.379 10.935 1.00 0.00 O ATOM 444 ND2 ASN A 29 -7.928 -1.707 9.194 1.00 0.00 N ATOM 0 H ASN A 29 -11.830 -3.394 6.463 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.788 -3.453 7.345 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.189 -1.210 8.124 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.184 -1.770 9.453 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.072 -1.713 9.749 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.897 -1.439 8.210 1.00 0.00 H new ATOM 451 N SER A 30 -10.954 -4.352 10.291 1.00 0.00 N ATOM 452 CA SER A 30 -10.899 -5.407 11.297 1.00 0.00 C ATOM 453 C SER A 30 -11.922 -5.163 12.401 1.00 0.00 C ATOM 454 O SER A 30 -11.813 -4.201 13.161 1.00 0.00 O ATOM 455 CB SER A 30 -9.494 -5.493 11.897 1.00 0.00 C ATOM 456 OG SER A 30 -9.208 -6.809 12.338 1.00 0.00 O ATOM 0 H SER A 30 -11.424 -3.500 10.598 1.00 0.00 H new ATOM 0 HA SER A 30 -11.138 -6.352 10.810 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.758 -5.187 11.153 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.409 -4.799 12.733 1.00 0.00 H new ATOM 0 HG SER A 30 -8.304 -6.838 12.716 1.00 0.00 H new ATOM 462 N SER A 31 -12.912 -6.044 12.485 1.00 0.00 N ATOM 463 CA SER A 31 -13.956 -5.929 13.498 1.00 0.00 C ATOM 464 C SER A 31 -14.556 -7.296 13.817 1.00 0.00 C ATOM 465 O SER A 31 -14.741 -7.648 14.982 1.00 0.00 O ATOM 466 CB SER A 31 -15.053 -4.973 13.025 1.00 0.00 C ATOM 467 OG SER A 31 -15.294 -3.958 13.984 1.00 0.00 O ATOM 0 H SER A 31 -13.014 -6.846 11.864 1.00 0.00 H new ATOM 0 HA SER A 31 -13.505 -5.529 14.406 1.00 0.00 H new ATOM 0 HB2 SER A 31 -14.761 -4.520 12.077 1.00 0.00 H new ATOM 0 HB3 SER A 31 -15.972 -5.531 12.842 1.00 0.00 H new ATOM 0 HG SER A 31 -15.998 -3.359 13.657 1.00 0.00 H new ATOM 473 N GLY A 32 -14.855 -8.063 12.772 1.00 0.00 N ATOM 474 CA GLY A 32 -15.426 -9.383 12.958 1.00 0.00 C ATOM 475 C GLY A 32 -14.707 -10.440 12.146 1.00 0.00 C ATOM 476 O GLY A 32 -15.325 -11.161 11.363 1.00 0.00 O ATOM 0 H GLY A 32 -14.711 -7.792 11.799 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.384 -9.649 14.014 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -16.479 -9.364 12.675 1.00 0.00 H new ATOM 480 N LEU A 33 -13.392 -10.529 12.331 1.00 0.00 N ATOM 481 CA LEU A 33 -12.579 -11.499 11.612 1.00 0.00 C ATOM 482 C LEU A 33 -12.431 -12.795 12.400 1.00 0.00 C ATOM 483 O LEU A 33 -11.572 -13.624 12.102 1.00 0.00 O ATOM 484 CB LEU A 33 -11.208 -10.899 11.331 1.00 0.00 C ATOM 485 CG LEU A 33 -10.803 -10.856 9.857 1.00 0.00 C ATOM 486 CD1 LEU A 33 -9.689 -9.844 9.638 1.00 0.00 C ATOM 487 CD2 LEU A 33 -10.375 -12.236 9.383 1.00 0.00 C ATOM 0 H LEU A 33 -12.868 -9.938 12.976 1.00 0.00 H new ATOM 0 HA LEU A 33 -13.078 -11.738 10.673 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -11.186 -9.884 11.727 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -10.460 -11.471 11.880 1.00 0.00 H new ATOM 0 HG LEU A 33 -11.667 -10.544 9.271 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.414 -9.828 8.583 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -10.032 -8.854 9.939 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.821 -10.124 10.235 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -10.090 -12.188 8.332 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.525 -12.576 9.974 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -11.203 -12.935 9.503 1.00 0.00 H new ATOM 499 N GLY A 34 -13.276 -12.959 13.406 1.00 0.00 N ATOM 500 CA GLY A 34 -13.238 -14.154 14.233 1.00 0.00 C ATOM 501 C GLY A 34 -13.152 -15.430 13.415 1.00 0.00 C ATOM 502 O GLY A 34 -13.852 -15.581 12.413 1.00 0.00 O ATOM 0 H GLY A 34 -13.993 -12.283 13.668 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -12.381 -14.099 14.904 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.131 -14.187 14.858 1.00 0.00 H new ATOM 506 N GLY A 35 -12.288 -16.345 13.839 1.00 0.00 N ATOM 507 CA GLY A 35 -12.124 -17.597 13.124 1.00 0.00 C ATOM 508 C GLY A 35 -13.033 -18.696 13.646 1.00 0.00 C ATOM 509 O GLY A 35 -14.245 -18.656 13.423 1.00 0.00 O ATOM 0 H GLY A 35 -11.698 -16.242 14.665 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -12.328 -17.435 12.066 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.087 -17.922 13.203 1.00 0.00 H new ATOM 513 N PRO A 36 -12.479 -19.703 14.347 1.00 0.00 N ATOM 514 CA PRO A 36 -13.268 -20.814 14.889 1.00 0.00 C ATOM 515 C PRO A 36 -14.204 -20.374 16.009 1.00 0.00 C ATOM 516 O PRO A 36 -15.231 -21.009 16.253 1.00 0.00 O ATOM 517 CB PRO A 36 -12.208 -21.780 15.426 1.00 0.00 C ATOM 518 CG PRO A 36 -11.019 -20.927 15.699 1.00 0.00 C ATOM 519 CD PRO A 36 -11.044 -19.840 14.661 1.00 0.00 C ATOM 0 HA PRO A 36 -13.919 -21.253 14.133 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.552 -22.281 16.331 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.978 -22.559 14.699 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.062 -20.508 16.704 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.099 -21.508 15.634 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.625 -18.909 15.043 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.464 -20.112 13.779 1.00 0.00 H new ATOM 527 N SER A 37 -13.849 -19.289 16.687 1.00 0.00 N ATOM 528 CA SER A 37 -14.667 -18.772 17.778 1.00 0.00 C ATOM 529 C SER A 37 -16.082 -18.466 17.294 1.00 0.00 C ATOM 530 O SER A 37 -17.048 -19.091 17.730 1.00 0.00 O ATOM 531 CB SER A 37 -14.032 -17.513 18.370 1.00 0.00 C ATOM 532 OG SER A 37 -14.427 -17.328 19.718 1.00 0.00 O ATOM 0 H SER A 37 -13.002 -18.751 16.501 1.00 0.00 H new ATOM 0 HA SER A 37 -14.723 -19.537 18.553 1.00 0.00 H new ATOM 0 HB2 SER A 37 -12.946 -17.588 18.313 1.00 0.00 H new ATOM 0 HB3 SER A 37 -14.322 -16.644 17.780 1.00 0.00 H new ATOM 0 HG SER A 37 -14.006 -16.518 20.074 1.00 0.00 H new ATOM 538 N ILE A 38 -16.191 -17.507 16.382 1.00 0.00 N ATOM 539 CA ILE A 38 -17.481 -17.119 15.829 1.00 0.00 C ATOM 540 C ILE A 38 -18.080 -18.253 14.999 1.00 0.00 C ATOM 541 O ILE A 38 -19.239 -18.632 15.186 1.00 0.00 O ATOM 542 CB ILE A 38 -17.349 -15.846 14.962 1.00 0.00 C ATOM 543 CG1 ILE A 38 -17.154 -14.621 15.856 1.00 0.00 C ATOM 544 CG2 ILE A 38 -18.560 -15.656 14.055 1.00 0.00 C ATOM 545 CD1 ILE A 38 -16.622 -13.412 15.118 1.00 0.00 C ATOM 0 H ILE A 38 -15.399 -16.983 16.010 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.148 -16.905 16.664 1.00 0.00 H new ATOM 0 HB ILE A 38 -16.475 -15.965 14.322 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -18.107 -14.364 16.319 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -16.466 -14.876 16.663 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.431 -14.751 13.461 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -18.656 -16.515 13.391 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -19.460 -15.565 14.664 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.509 -12.581 15.815 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -15.654 -13.651 14.678 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.320 -13.131 14.329 1.00 0.00 H new ATOM 557 N LYS A 39 -17.284 -18.796 14.083 1.00 0.00 N ATOM 558 CA LYS A 39 -17.727 -19.880 13.227 1.00 0.00 C ATOM 559 C LYS A 39 -18.373 -21.001 14.038 1.00 0.00 C ATOM 560 O LYS A 39 -19.226 -21.732 13.536 1.00 0.00 O ATOM 561 CB LYS A 39 -16.542 -20.419 12.431 1.00 0.00 C ATOM 562 CG LYS A 39 -16.288 -19.673 11.131 1.00 0.00 C ATOM 563 CD LYS A 39 -17.403 -19.906 10.125 1.00 0.00 C ATOM 564 CE LYS A 39 -17.195 -19.082 8.864 1.00 0.00 C ATOM 565 NZ LYS A 39 -17.285 -17.622 9.136 1.00 0.00 N ATOM 0 H LYS A 39 -16.323 -18.497 13.918 1.00 0.00 H new ATOM 0 HA LYS A 39 -18.480 -19.491 12.542 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.646 -20.367 13.050 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -16.715 -21.472 12.208 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -16.198 -18.606 11.335 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -15.339 -19.997 10.704 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -17.447 -20.964 9.867 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -18.361 -19.648 10.576 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -16.219 -19.312 8.436 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -17.942 -19.360 8.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -17.376 -17.106 8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -18.116 -17.430 9.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -16.426 -17.307 9.630 1.00 0.00 H new ATOM 579 N ASP A 40 -17.962 -21.128 15.297 1.00 0.00 N ATOM 580 CA ASP A 40 -18.505 -22.156 16.176 1.00 0.00 C ATOM 581 C ASP A 40 -19.622 -21.596 17.049 1.00 0.00 C ATOM 582 O ASP A 40 -20.465 -22.340 17.546 1.00 0.00 O ATOM 583 CB ASP A 40 -17.401 -22.747 17.055 1.00 0.00 C ATOM 584 CG ASP A 40 -16.448 -23.630 16.272 1.00 0.00 C ATOM 585 OD1 ASP A 40 -16.055 -23.234 15.155 1.00 0.00 O ATOM 586 OD2 ASP A 40 -16.098 -24.717 16.776 1.00 0.00 O ATOM 0 H ASP A 40 -17.256 -20.532 15.729 1.00 0.00 H new ATOM 0 HA ASP A 40 -18.921 -22.946 15.550 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -16.841 -21.938 17.523 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -17.853 -23.328 17.859 1.00 0.00 H new ATOM 591 N LYS A 41 -19.633 -20.277 17.220 1.00 0.00 N ATOM 592 CA LYS A 41 -20.658 -19.626 18.020 1.00 0.00 C ATOM 593 C LYS A 41 -21.989 -19.637 17.279 1.00 0.00 C ATOM 594 O LYS A 41 -23.051 -19.495 17.884 1.00 0.00 O ATOM 595 CB LYS A 41 -20.247 -18.190 18.351 1.00 0.00 C ATOM 596 CG LYS A 41 -20.577 -17.777 19.776 1.00 0.00 C ATOM 597 CD LYS A 41 -19.480 -18.188 20.746 1.00 0.00 C ATOM 598 CE LYS A 41 -18.152 -17.529 20.405 1.00 0.00 C ATOM 599 NZ LYS A 41 -18.328 -16.136 19.906 1.00 0.00 N ATOM 0 H LYS A 41 -18.945 -19.642 16.815 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.772 -20.177 18.954 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -19.175 -18.081 18.189 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -20.745 -17.510 17.660 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -20.716 -16.697 19.819 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -21.520 -18.232 20.078 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -19.771 -17.917 21.761 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -19.364 -19.272 20.727 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -17.515 -17.519 21.290 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -17.637 -18.122 19.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -17.429 -15.621 19.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -18.621 -16.159 18.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -19.057 -15.655 20.470 1.00 0.00 H new ATOM 613 N TYR A 42 -21.922 -19.818 15.961 1.00 0.00 N ATOM 614 CA TYR A 42 -23.126 -19.859 15.135 1.00 0.00 C ATOM 615 C TYR A 42 -23.011 -20.940 14.065 1.00 0.00 C ATOM 616 O TYR A 42 -22.300 -20.709 13.065 1.00 0.00 O ATOM 617 CB TYR A 42 -23.384 -18.501 14.476 1.00 0.00 C ATOM 618 CG TYR A 42 -22.935 -17.321 15.309 1.00 0.00 C ATOM 619 CD1 TYR A 42 -21.615 -16.901 15.285 1.00 0.00 C ATOM 620 CD2 TYR A 42 -23.829 -16.633 16.120 1.00 0.00 C ATOM 621 CE1 TYR A 42 -21.192 -15.829 16.044 1.00 0.00 C ATOM 622 CE2 TYR A 42 -23.416 -15.558 16.883 1.00 0.00 C ATOM 623 CZ TYR A 42 -22.096 -15.160 16.842 1.00 0.00 C ATOM 624 OH TYR A 42 -21.679 -14.089 17.599 1.00 0.00 O ATOM 625 OXT TYR A 42 -23.633 -22.011 14.238 1.00 0.00 O ATOM 0 H TYR A 42 -21.051 -19.938 15.445 1.00 0.00 H new ATOM 0 HA TYR A 42 -23.967 -20.096 15.786 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -22.871 -18.471 13.515 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -24.450 -18.404 14.271 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -20.904 -17.422 14.661 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -24.863 -16.943 16.154 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -20.159 -15.516 16.013 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -24.123 -15.032 17.508 1.00 0.00 H new ATOM 0 HH TYR A 42 -22.439 -13.729 18.103 1.00 0.00 H new TER 635 TYR A 42