USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 263 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 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.014) USER MOD Single : A 1 ASN N :NH3+ -115:sc= 0.124 (180deg=-0.0211) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 146:sc= -0.326 (180deg=-1.56!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.454 F(o=-2.7!,f=-0.45) USER MOD Single : A 17 THR OG1 : rot 69:sc= 0.859 USER MOD Single : A 18 SER OG : rot -56:sc= -0.185! USER MOD Single : A 24 GLN : amide:sc= -0.207 K(o=-0.21,f=-2.1!) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -1.52 F(o=-2.3!,f=-1.5) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 39.033 -44.471 19.624 1.00 0.00 N ATOM 2 CA ASN A 1 39.367 -43.365 18.684 1.00 0.00 C ATOM 3 C ASN A 1 39.542 -43.929 17.273 1.00 0.00 C ATOM 4 O ASN A 1 39.598 -45.126 17.083 1.00 0.00 O ATOM 5 CB ASN A 1 40.668 -42.695 19.127 1.00 0.00 C ATOM 6 CG ASN A 1 40.432 -41.929 20.430 1.00 0.00 C ATOM 7 OD1 ASN A 1 39.868 -40.852 20.421 1.00 0.00 O ATOM 8 ND2 ASN A 1 40.841 -42.441 21.558 1.00 0.00 N ATOM 0 H1 ASN A 1 38.073 -44.331 19.998 1.00 0.00 H new ATOM 0 H2 ASN A 1 39.079 -45.380 19.121 1.00 0.00 H new ATOM 0 H3 ASN A 1 39.713 -44.475 20.411 1.00 0.00 H new ATOM 0 HA ASN A 1 38.560 -42.632 18.686 1.00 0.00 H new ATOM 0 HB2 ASN A 1 41.445 -43.446 19.270 1.00 0.00 H new ATOM 0 HB3 ASN A 1 41.021 -42.015 18.352 1.00 0.00 H new ATOM 0 HD21 ASN A 1 40.688 -41.938 22.432 1.00 0.00 H new ATOM 0 HD22 ASN A 1 41.314 -43.345 21.566 1.00 0.00 H new ATOM 17 N GLU A 2 39.629 -43.065 16.290 1.00 0.00 N ATOM 18 CA GLU A 2 39.804 -43.509 14.867 1.00 0.00 C ATOM 19 C GLU A 2 38.438 -43.840 14.252 1.00 0.00 C ATOM 20 O GLU A 2 38.333 -44.110 13.072 1.00 0.00 O ATOM 21 CB GLU A 2 40.726 -44.746 14.795 1.00 0.00 C ATOM 22 CG GLU A 2 41.475 -44.765 13.456 1.00 0.00 C ATOM 23 CD GLU A 2 42.340 -46.024 13.373 1.00 0.00 C ATOM 24 OE1 GLU A 2 41.780 -47.094 13.209 1.00 0.00 O ATOM 25 OE2 GLU A 2 43.549 -45.894 13.475 1.00 0.00 O ATOM 0 H GLU A 2 39.586 -42.054 16.414 1.00 0.00 H new ATOM 0 HA GLU A 2 40.265 -42.698 14.304 1.00 0.00 H new ATOM 0 HB2 GLU A 2 41.439 -44.727 15.620 1.00 0.00 H new ATOM 0 HB3 GLU A 2 40.136 -45.656 14.904 1.00 0.00 H new ATOM 0 HG2 GLU A 2 40.765 -44.744 12.630 1.00 0.00 H new ATOM 0 HG3 GLU A 2 42.099 -43.876 13.363 1.00 0.00 H new ATOM 32 N LEU A 3 37.390 -43.822 15.035 1.00 0.00 N ATOM 33 CA LEU A 3 36.036 -44.138 14.483 1.00 0.00 C ATOM 34 C LEU A 3 35.328 -42.838 14.096 1.00 0.00 C ATOM 35 O LEU A 3 34.797 -42.136 14.932 1.00 0.00 O ATOM 36 CB LEU A 3 35.195 -44.864 15.542 1.00 0.00 C ATOM 37 CG LEU A 3 35.801 -46.242 15.879 1.00 0.00 C ATOM 38 CD1 LEU A 3 35.880 -47.122 14.618 1.00 0.00 C ATOM 39 CD2 LEU A 3 37.206 -46.070 16.486 1.00 0.00 C ATOM 0 H LEU A 3 37.412 -43.603 16.031 1.00 0.00 H new ATOM 0 HA LEU A 3 36.151 -44.777 13.607 1.00 0.00 H new ATOM 0 HB2 LEU A 3 35.138 -44.257 16.445 1.00 0.00 H new ATOM 0 HB3 LEU A 3 34.175 -44.990 15.178 1.00 0.00 H new ATOM 0 HG LEU A 3 35.155 -46.733 16.607 1.00 0.00 H new ATOM 0 HD11 LEU A 3 36.310 -48.090 14.876 1.00 0.00 H new ATOM 0 HD12 LEU A 3 34.879 -47.266 14.212 1.00 0.00 H new ATOM 0 HD13 LEU A 3 36.507 -46.634 13.872 1.00 0.00 H new ATOM 0 HD21 LEU A 3 37.624 -47.049 16.720 1.00 0.00 H new ATOM 0 HD22 LEU A 3 37.852 -45.562 15.770 1.00 0.00 H new ATOM 0 HD23 LEU A 3 37.138 -45.477 17.398 1.00 0.00 H new ATOM 51 N ASP A 4 35.308 -42.516 12.829 1.00 0.00 N ATOM 52 CA ASP A 4 34.626 -41.266 12.386 1.00 0.00 C ATOM 53 C ASP A 4 33.135 -41.551 12.192 1.00 0.00 C ATOM 54 O ASP A 4 32.759 -42.488 11.514 1.00 0.00 O ATOM 55 CB ASP A 4 35.232 -40.792 11.062 1.00 0.00 C ATOM 56 CG ASP A 4 36.756 -40.747 11.185 1.00 0.00 C ATOM 57 OD1 ASP A 4 37.242 -40.004 12.022 1.00 0.00 O ATOM 58 OD2 ASP A 4 37.412 -41.456 10.438 1.00 0.00 O ATOM 0 H ASP A 4 35.735 -43.065 12.083 1.00 0.00 H new ATOM 0 HA ASP A 4 34.758 -40.490 13.140 1.00 0.00 H new ATOM 0 HB2 ASP A 4 34.941 -41.465 10.255 1.00 0.00 H new ATOM 0 HB3 ASP A 4 34.848 -39.804 10.807 1.00 0.00 H new ATOM 63 N VAL A 5 32.284 -40.752 12.789 1.00 0.00 N ATOM 64 CA VAL A 5 30.802 -40.961 12.660 1.00 0.00 C ATOM 65 C VAL A 5 30.159 -39.643 12.182 1.00 0.00 C ATOM 66 O VAL A 5 30.636 -38.573 12.502 1.00 0.00 O ATOM 67 CB VAL A 5 30.216 -41.359 14.045 1.00 0.00 C ATOM 68 CG1 VAL A 5 29.939 -42.864 14.102 1.00 0.00 C ATOM 69 CG2 VAL A 5 31.212 -41.000 15.157 1.00 0.00 C ATOM 0 H VAL A 5 32.553 -39.955 13.366 1.00 0.00 H new ATOM 0 HA VAL A 5 30.594 -41.755 11.943 1.00 0.00 H new ATOM 0 HB VAL A 5 29.283 -40.814 14.187 1.00 0.00 H new ATOM 0 HG11 VAL A 5 29.530 -43.122 15.079 1.00 0.00 H new ATOM 0 HG12 VAL A 5 29.222 -43.132 13.326 1.00 0.00 H new ATOM 0 HG13 VAL A 5 30.868 -43.411 13.942 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.795 -41.282 16.124 1.00 0.00 H new ATOM 0 HG22 VAL A 5 32.147 -41.536 14.995 1.00 0.00 H new ATOM 0 HG23 VAL A 5 31.402 -39.927 15.143 1.00 0.00 H new ATOM 79 N PRO A 6 29.077 -39.712 11.435 1.00 0.00 N ATOM 80 CA PRO A 6 28.374 -38.490 10.940 1.00 0.00 C ATOM 81 C PRO A 6 27.636 -37.780 12.083 1.00 0.00 C ATOM 82 O PRO A 6 26.534 -37.296 11.925 1.00 0.00 O ATOM 83 CB PRO A 6 27.380 -39.034 9.899 1.00 0.00 C ATOM 84 CG PRO A 6 27.119 -40.448 10.316 1.00 0.00 C ATOM 85 CD PRO A 6 28.407 -40.946 10.980 1.00 0.00 C ATOM 0 HA PRO A 6 29.058 -37.751 10.523 1.00 0.00 H new ATOM 0 HB2 PRO A 6 26.460 -38.449 9.888 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.798 -38.990 8.893 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.279 -40.500 11.009 1.00 0.00 H new ATOM 0 HG3 PRO A 6 26.861 -41.066 9.456 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.193 -41.614 11.814 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.029 -41.502 10.278 1.00 0.00 H new ATOM 93 N GLU A 7 28.243 -37.718 13.236 1.00 0.00 N ATOM 94 CA GLU A 7 27.586 -37.050 14.390 1.00 0.00 C ATOM 95 C GLU A 7 27.321 -35.581 14.033 1.00 0.00 C ATOM 96 O GLU A 7 26.277 -35.035 14.328 1.00 0.00 O ATOM 97 CB GLU A 7 28.515 -37.156 15.624 1.00 0.00 C ATOM 98 CG GLU A 7 27.712 -37.553 16.870 1.00 0.00 C ATOM 99 CD GLU A 7 28.543 -37.289 18.127 1.00 0.00 C ATOM 100 OE1 GLU A 7 29.728 -37.581 18.103 1.00 0.00 O ATOM 101 OE2 GLU A 7 27.982 -36.799 19.092 1.00 0.00 O ATOM 0 H GLU A 7 29.168 -38.103 13.427 1.00 0.00 H new ATOM 0 HA GLU A 7 26.635 -37.530 14.622 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.295 -37.894 15.437 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.013 -36.202 15.794 1.00 0.00 H new ATOM 0 HG2 GLU A 7 26.783 -36.985 16.911 1.00 0.00 H new ATOM 0 HG3 GLU A 7 27.439 -38.607 16.818 1.00 0.00 H new ATOM 108 N GLN A 8 28.267 -34.945 13.402 1.00 0.00 N ATOM 109 CA GLN A 8 28.084 -33.519 13.024 1.00 0.00 C ATOM 110 C GLN A 8 26.946 -33.397 12.008 1.00 0.00 C ATOM 111 O GLN A 8 25.974 -32.702 12.232 1.00 0.00 O ATOM 112 CB GLN A 8 29.386 -32.983 12.424 1.00 0.00 C ATOM 113 CG GLN A 8 30.578 -33.564 13.190 1.00 0.00 C ATOM 114 CD GLN A 8 31.839 -32.761 12.862 1.00 0.00 C ATOM 115 OE1 GLN A 8 32.434 -32.159 13.733 1.00 0.00 O ATOM 116 NE2 GLN A 8 32.274 -32.725 11.632 1.00 0.00 N ATOM 0 H GLN A 8 29.162 -35.354 13.131 1.00 0.00 H new ATOM 0 HA GLN A 8 27.830 -32.935 13.909 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.451 -33.252 11.370 1.00 0.00 H new ATOM 0 HB3 GLN A 8 29.402 -31.894 12.476 1.00 0.00 H new ATOM 0 HG2 GLN A 8 30.384 -33.534 14.262 1.00 0.00 H new ATOM 0 HG3 GLN A 8 30.721 -34.611 12.921 1.00 0.00 H new ATOM 0 HE21 GLN A 8 31.775 -33.230 10.900 1.00 0.00 H new ATOM 0 HE22 GLN A 8 33.113 -32.192 11.403 1.00 0.00 H new ATOM 125 N VAL A 9 27.057 -34.065 10.894 1.00 0.00 N ATOM 126 CA VAL A 9 25.981 -33.986 9.865 1.00 0.00 C ATOM 127 C VAL A 9 24.618 -34.183 10.532 1.00 0.00 C ATOM 128 O VAL A 9 23.604 -33.734 10.038 1.00 0.00 O ATOM 129 CB VAL A 9 26.203 -35.076 8.815 1.00 0.00 C ATOM 130 CG1 VAL A 9 25.022 -35.105 7.841 1.00 0.00 C ATOM 131 CG2 VAL A 9 27.490 -34.779 8.043 1.00 0.00 C ATOM 0 H VAL A 9 27.847 -34.663 10.651 1.00 0.00 H new ATOM 0 HA VAL A 9 26.007 -33.008 9.384 1.00 0.00 H new ATOM 0 HB VAL A 9 26.285 -36.044 9.310 1.00 0.00 H new ATOM 0 HG11 VAL A 9 25.185 -35.883 7.095 1.00 0.00 H new ATOM 0 HG12 VAL A 9 24.103 -35.314 8.389 1.00 0.00 H new ATOM 0 HG13 VAL A 9 24.936 -34.138 7.345 1.00 0.00 H new ATOM 0 HG21 VAL A 9 27.652 -35.554 7.294 1.00 0.00 H new ATOM 0 HG22 VAL A 9 27.404 -33.810 7.551 1.00 0.00 H new ATOM 0 HG23 VAL A 9 28.333 -34.761 8.734 1.00 0.00 H new ATOM 141 N ASP A 10 24.585 -34.844 11.656 1.00 0.00 N ATOM 142 CA ASP A 10 23.285 -35.050 12.350 1.00 0.00 C ATOM 143 C ASP A 10 22.721 -33.683 12.740 1.00 0.00 C ATOM 144 O ASP A 10 21.717 -33.249 12.216 1.00 0.00 O ATOM 145 CB ASP A 10 23.501 -35.903 13.606 1.00 0.00 C ATOM 146 CG ASP A 10 22.159 -36.460 14.085 1.00 0.00 C ATOM 147 OD1 ASP A 10 21.314 -35.668 14.469 1.00 0.00 O ATOM 148 OD2 ASP A 10 21.999 -37.669 14.060 1.00 0.00 O ATOM 0 H ASP A 10 25.398 -35.248 12.121 1.00 0.00 H new ATOM 0 HA ASP A 10 22.586 -35.566 11.692 1.00 0.00 H new ATOM 0 HB2 ASP A 10 24.189 -36.720 13.389 1.00 0.00 H new ATOM 0 HB3 ASP A 10 23.958 -35.302 14.392 1.00 0.00 H new ATOM 153 N LYS A 11 23.362 -33.020 13.676 1.00 0.00 N ATOM 154 CA LYS A 11 22.885 -31.673 14.142 1.00 0.00 C ATOM 155 C LYS A 11 22.266 -30.891 12.970 1.00 0.00 C ATOM 156 O LYS A 11 21.311 -30.159 13.140 1.00 0.00 O ATOM 157 CB LYS A 11 24.068 -30.870 14.722 1.00 0.00 C ATOM 158 CG LYS A 11 24.456 -31.390 16.135 1.00 0.00 C ATOM 159 CD LYS A 11 25.645 -32.371 16.045 1.00 0.00 C ATOM 160 CE LYS A 11 26.975 -31.605 16.085 1.00 0.00 C ATOM 161 NZ LYS A 11 27.029 -30.742 17.299 1.00 0.00 N ATOM 0 H LYS A 11 24.204 -33.357 14.142 1.00 0.00 H new ATOM 0 HA LYS A 11 22.129 -31.820 14.913 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.926 -30.947 14.054 1.00 0.00 H new ATOM 0 HB3 LYS A 11 23.802 -29.814 14.780 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.718 -30.550 16.778 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.601 -31.887 16.593 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.602 -33.081 16.871 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.579 -32.949 15.123 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.809 -32.307 16.090 1.00 0.00 H new ATOM 0 HE3 LYS A 11 27.079 -30.993 15.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 28.008 -30.692 17.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.696 -29.786 17.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.420 -31.146 18.039 1.00 0.00 H new ATOM 175 N LEU A 12 22.788 -31.051 11.782 1.00 0.00 N ATOM 176 CA LEU A 12 22.213 -30.329 10.612 1.00 0.00 C ATOM 177 C LEU A 12 20.820 -30.896 10.317 1.00 0.00 C ATOM 178 O LEU A 12 19.876 -30.163 10.097 1.00 0.00 O ATOM 179 CB LEU A 12 23.136 -30.505 9.388 1.00 0.00 C ATOM 180 CG LEU A 12 24.188 -29.374 9.312 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.557 -28.082 8.770 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.793 -29.107 10.702 1.00 0.00 C ATOM 0 H LEU A 12 23.587 -31.650 11.573 1.00 0.00 H new ATOM 0 HA LEU A 12 22.130 -29.265 10.832 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.640 -31.470 9.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.538 -30.511 8.477 1.00 0.00 H new ATOM 0 HG LEU A 12 24.978 -29.694 8.633 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.314 -27.299 8.724 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.161 -28.262 7.771 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.748 -27.767 9.430 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.531 -28.308 10.630 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.003 -28.810 11.392 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.274 -30.013 11.070 1.00 0.00 H new ATOM 194 N ILE A 13 20.680 -32.192 10.324 1.00 0.00 N ATOM 195 CA ILE A 13 19.343 -32.788 10.059 1.00 0.00 C ATOM 196 C ILE A 13 18.344 -32.168 11.031 1.00 0.00 C ATOM 197 O ILE A 13 17.310 -31.666 10.641 1.00 0.00 O ATOM 198 CB ILE A 13 19.398 -34.303 10.274 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.292 -34.934 9.202 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.985 -34.886 10.168 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.534 -36.411 9.528 1.00 0.00 C ATOM 0 H ILE A 13 21.430 -32.861 10.501 1.00 0.00 H new ATOM 0 HA ILE A 13 19.042 -32.592 9.030 1.00 0.00 H new ATOM 0 HB ILE A 13 19.805 -34.517 11.262 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.822 -34.841 8.223 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.243 -34.403 9.151 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.024 -35.965 10.321 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.347 -34.434 10.928 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.577 -34.674 9.180 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.170 -36.853 8.762 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.024 -36.494 10.498 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.580 -36.938 9.556 1.00 0.00 H new ATOM 213 N GLN A 14 18.654 -32.191 12.299 1.00 0.00 N ATOM 214 CA GLN A 14 17.737 -31.601 13.307 1.00 0.00 C ATOM 215 C GLN A 14 17.504 -30.125 12.974 1.00 0.00 C ATOM 216 O GLN A 14 16.389 -29.641 12.998 1.00 0.00 O ATOM 217 CB GLN A 14 18.374 -31.721 14.692 1.00 0.00 C ATOM 218 CG GLN A 14 18.408 -33.192 15.114 1.00 0.00 C ATOM 219 CD GLN A 14 18.859 -33.296 16.572 1.00 0.00 C ATOM 220 OE1 GLN A 14 19.908 -32.799 16.932 1.00 0.00 O ATOM 221 NE2 GLN A 14 18.107 -33.927 17.432 1.00 0.00 N ATOM 0 H GLN A 14 19.509 -32.597 12.679 1.00 0.00 H new ATOM 0 HA GLN A 14 16.783 -32.129 13.297 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.385 -31.313 14.675 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.806 -31.137 15.417 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.421 -33.638 14.995 1.00 0.00 H new ATOM 0 HG3 GLN A 14 19.089 -33.750 14.471 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.227 -34.344 17.130 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.400 -34.003 18.406 1.00 0.00 H new ATOM 230 N GLN A 15 18.548 -29.408 12.654 1.00 0.00 N ATOM 231 CA GLN A 15 18.387 -27.965 12.311 1.00 0.00 C ATOM 232 C GLN A 15 17.631 -27.848 10.987 1.00 0.00 C ATOM 233 O GLN A 15 16.562 -27.276 10.919 1.00 0.00 O ATOM 234 CB GLN A 15 19.768 -27.316 12.172 1.00 0.00 C ATOM 235 CG GLN A 15 20.357 -27.052 13.559 1.00 0.00 C ATOM 236 CD GLN A 15 19.616 -25.886 14.217 1.00 0.00 C ATOM 237 OE1 GLN A 15 18.676 -25.266 13.557 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 19.897 -25.535 15.346 1.00 0.00 N flip ATOM 0 H GLN A 15 19.505 -29.759 12.615 1.00 0.00 H new ATOM 0 HA GLN A 15 17.829 -27.459 13.099 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.431 -27.968 11.603 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.687 -26.381 11.617 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.272 -27.946 14.177 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.419 -26.821 13.476 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.631 -26.019 15.863 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.398 -24.757 15.777 1.00 0.00 H new ATOM 247 N ALA A 16 18.173 -28.392 9.933 1.00 0.00 N ATOM 248 CA ALA A 16 17.473 -28.313 8.622 1.00 0.00 C ATOM 249 C ALA A 16 16.057 -28.865 8.785 1.00 0.00 C ATOM 250 O ALA A 16 15.103 -28.316 8.273 1.00 0.00 O ATOM 251 CB ALA A 16 18.231 -29.138 7.583 1.00 0.00 C ATOM 0 H ALA A 16 19.066 -28.885 9.923 1.00 0.00 H new ATOM 0 HA ALA A 16 17.430 -27.276 8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.716 -29.078 6.624 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.243 -28.747 7.476 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.276 -30.178 7.906 1.00 0.00 H new ATOM 257 N THR A 17 15.912 -29.942 9.509 1.00 0.00 N ATOM 258 CA THR A 17 14.553 -30.514 9.718 1.00 0.00 C ATOM 259 C THR A 17 13.671 -29.441 10.353 1.00 0.00 C ATOM 260 O THR A 17 12.641 -29.074 9.824 1.00 0.00 O ATOM 261 CB THR A 17 14.637 -31.723 10.656 1.00 0.00 C ATOM 262 OG1 THR A 17 15.326 -32.781 10.004 1.00 0.00 O ATOM 263 CG2 THR A 17 13.226 -32.184 11.030 1.00 0.00 C ATOM 0 H THR A 17 16.673 -30.448 9.963 1.00 0.00 H new ATOM 0 HA THR A 17 14.134 -30.834 8.764 1.00 0.00 H new ATOM 0 HB THR A 17 15.175 -31.442 11.561 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.268 -32.536 9.890 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.289 -33.044 11.697 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.699 -31.373 11.533 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.684 -32.464 10.127 1.00 0.00 H new ATOM 271 N SER A 18 14.073 -28.941 11.491 1.00 0.00 N ATOM 272 CA SER A 18 13.271 -27.891 12.182 1.00 0.00 C ATOM 273 C SER A 18 12.805 -26.843 11.164 1.00 0.00 C ATOM 274 O SER A 18 11.675 -26.863 10.720 1.00 0.00 O ATOM 275 CB SER A 18 14.129 -27.219 13.256 1.00 0.00 C ATOM 276 OG SER A 18 15.160 -26.464 12.634 1.00 0.00 O ATOM 0 H SER A 18 14.928 -29.217 11.974 1.00 0.00 H new ATOM 0 HA SER A 18 12.399 -28.350 12.649 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.511 -26.569 13.876 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.562 -27.972 13.915 1.00 0.00 H new ATOM 0 HG SER A 18 15.685 -27.048 12.048 1.00 0.00 H new ATOM 282 N ILE A 19 13.663 -25.917 10.819 1.00 0.00 N ATOM 283 CA ILE A 19 13.310 -24.825 9.859 1.00 0.00 C ATOM 284 C ILE A 19 12.303 -25.303 8.799 1.00 0.00 C ATOM 285 O ILE A 19 11.276 -24.686 8.600 1.00 0.00 O ATOM 286 CB ILE A 19 14.628 -24.372 9.180 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.334 -23.322 10.052 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.362 -23.776 7.788 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.754 -23.948 11.386 1.00 0.00 C ATOM 0 H ILE A 19 14.619 -25.871 11.172 1.00 0.00 H new ATOM 0 HA ILE A 19 12.835 -24.002 10.393 1.00 0.00 H new ATOM 0 HB ILE A 19 15.264 -25.250 9.067 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.209 -22.933 9.531 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.668 -22.478 10.230 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.306 -23.468 7.338 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.886 -24.526 7.156 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.705 -22.911 7.882 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.254 -23.198 11.999 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.871 -24.315 11.910 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.436 -24.777 11.200 1.00 0.00 H new ATOM 301 N GLU A 20 12.587 -26.368 8.110 1.00 0.00 N ATOM 302 CA GLU A 20 11.641 -26.843 7.057 1.00 0.00 C ATOM 303 C GLU A 20 10.197 -26.819 7.576 1.00 0.00 C ATOM 304 O GLU A 20 9.340 -26.164 7.016 1.00 0.00 O ATOM 305 CB GLU A 20 12.006 -28.272 6.647 1.00 0.00 C ATOM 306 CG GLU A 20 13.283 -28.257 5.805 1.00 0.00 C ATOM 307 CD GLU A 20 12.978 -27.688 4.419 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.811 -27.628 4.067 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.916 -27.321 3.730 1.00 0.00 O ATOM 0 H GLU A 20 13.429 -26.932 8.226 1.00 0.00 H new ATOM 0 HA GLU A 20 11.717 -26.178 6.197 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.151 -28.889 7.534 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.189 -28.717 6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 20 14.047 -27.655 6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.683 -29.267 5.714 1.00 0.00 H new ATOM 316 N ARG A 21 9.915 -27.547 8.621 1.00 0.00 N ATOM 317 CA ARG A 21 8.524 -27.591 9.154 1.00 0.00 C ATOM 318 C ARG A 21 8.244 -26.404 10.084 1.00 0.00 C ATOM 319 O ARG A 21 7.103 -26.089 10.360 1.00 0.00 O ATOM 320 CB ARG A 21 8.334 -28.893 9.942 1.00 0.00 C ATOM 321 CG ARG A 21 8.607 -30.110 9.037 1.00 0.00 C ATOM 322 CD ARG A 21 7.342 -30.479 8.253 1.00 0.00 C ATOM 323 NE ARG A 21 6.235 -30.771 9.207 1.00 0.00 N ATOM 324 CZ ARG A 21 6.186 -31.924 9.816 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.470 -32.001 11.089 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.857 -32.999 9.155 1.00 0.00 N ATOM 0 H ARG A 21 10.591 -28.116 9.131 1.00 0.00 H new ATOM 0 HA ARG A 21 7.832 -27.541 8.313 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.008 -28.909 10.798 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.318 -28.944 10.335 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.419 -29.884 8.346 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.929 -30.958 9.642 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.060 -29.660 7.591 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.532 -31.348 7.623 1.00 0.00 H new ATOM 0 HE ARG A 21 5.516 -30.070 9.384 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.730 -31.161 11.605 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.432 -32.902 11.566 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.638 -32.939 8.161 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.819 -33.900 9.632 1.00 0.00 H new ATOM 340 N LEU A 22 9.256 -25.727 10.562 1.00 0.00 N ATOM 341 CA LEU A 22 9.016 -24.552 11.457 1.00 0.00 C ATOM 342 C LEU A 22 8.851 -23.276 10.621 1.00 0.00 C ATOM 343 O LEU A 22 7.992 -22.457 10.878 1.00 0.00 O ATOM 344 CB LEU A 22 10.209 -24.389 12.426 1.00 0.00 C ATOM 345 CG LEU A 22 9.952 -25.174 13.721 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.750 -26.653 13.388 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.134 -25.005 14.709 1.00 0.00 C ATOM 0 H LEU A 22 10.236 -25.935 10.373 1.00 0.00 H new ATOM 0 HA LEU A 22 8.103 -24.720 12.028 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.123 -24.745 11.952 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.359 -23.334 12.655 1.00 0.00 H new ATOM 0 HG LEU A 22 9.053 -24.783 14.198 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.568 -27.211 14.306 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.895 -26.762 12.721 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.643 -27.041 12.899 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.931 -25.569 15.619 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.049 -25.377 14.248 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.254 -23.950 14.955 1.00 0.00 H new ATOM 359 N CYS A 23 9.701 -23.088 9.653 1.00 0.00 N ATOM 360 CA CYS A 23 9.642 -21.853 8.830 1.00 0.00 C ATOM 361 C CYS A 23 8.515 -21.916 7.796 1.00 0.00 C ATOM 362 O CYS A 23 8.150 -20.910 7.220 1.00 0.00 O ATOM 363 CB CYS A 23 10.985 -21.671 8.125 1.00 0.00 C ATOM 364 SG CYS A 23 12.272 -21.321 9.353 1.00 0.00 S ATOM 0 H CYS A 23 10.439 -23.743 9.396 1.00 0.00 H new ATOM 0 HA CYS A 23 9.437 -21.006 9.485 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.238 -22.571 7.564 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.922 -20.854 7.406 1.00 0.00 H new ATOM 369 N GLN A 24 7.949 -23.064 7.545 1.00 0.00 N ATOM 370 CA GLN A 24 6.849 -23.132 6.543 1.00 0.00 C ATOM 371 C GLN A 24 5.542 -22.674 7.197 1.00 0.00 C ATOM 372 O GLN A 24 4.587 -22.335 6.528 1.00 0.00 O ATOM 373 CB GLN A 24 6.705 -24.579 6.049 1.00 0.00 C ATOM 374 CG GLN A 24 7.739 -24.858 4.953 1.00 0.00 C ATOM 375 CD GLN A 24 7.323 -24.145 3.665 1.00 0.00 C ATOM 376 OE1 GLN A 24 6.161 -23.843 3.472 1.00 0.00 O ATOM 377 NE2 GLN A 24 8.227 -23.861 2.768 1.00 0.00 N ATOM 0 H GLN A 24 8.197 -23.950 7.985 1.00 0.00 H new ATOM 0 HA GLN A 24 7.076 -22.483 5.697 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.845 -25.272 6.879 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.699 -24.743 5.663 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.723 -24.513 5.270 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.818 -25.931 4.778 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.202 -24.114 2.929 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.959 -23.386 1.906 1.00 0.00 H new ATOM 386 N HIS A 25 5.491 -22.669 8.502 1.00 0.00 N ATOM 387 CA HIS A 25 4.243 -22.241 9.201 1.00 0.00 C ATOM 388 C HIS A 25 4.209 -20.717 9.330 1.00 0.00 C ATOM 389 O HIS A 25 3.155 -20.113 9.355 1.00 0.00 O ATOM 390 CB HIS A 25 4.205 -22.866 10.598 1.00 0.00 C ATOM 391 CG HIS A 25 4.304 -24.361 10.485 1.00 0.00 C ATOM 392 ND1 HIS A 25 4.207 -25.210 9.410 1.00 0.00 N flip ATOM 393 CD2 HIS A 25 4.532 -25.171 11.587 1.00 0.00 C flip ATOM 394 CE1 HIS A 25 4.372 -26.525 9.836 1.00 0.00 C flip ATOM 395 NE2 HIS A 25 4.564 -26.445 11.155 1.00 0.00 N flip ATOM 0 H HIS A 25 6.259 -22.943 9.115 1.00 0.00 H new ATOM 0 HA HIS A 25 3.380 -22.571 8.623 1.00 0.00 H new ATOM 0 HB2 HIS A 25 5.027 -22.482 11.202 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.281 -22.590 11.106 1.00 0.00 H new ATOM 0 HD2 HIS A 25 4.661 -24.840 12.607 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.350 -27.418 9.230 1.00 0.00 H new ATOM 0 HE2 HIS A 25 4.716 -27.251 11.761 1.00 0.00 H new ATOM 403 N TYR A 26 5.351 -20.085 9.422 1.00 0.00 N ATOM 404 CA TYR A 26 5.385 -18.602 9.561 1.00 0.00 C ATOM 405 C TYR A 26 5.601 -17.951 8.191 1.00 0.00 C ATOM 406 O TYR A 26 5.450 -18.576 7.159 1.00 0.00 O ATOM 407 CB TYR A 26 6.543 -18.227 10.482 1.00 0.00 C ATOM 408 CG TYR A 26 6.463 -19.045 11.751 1.00 0.00 C ATOM 409 CD1 TYR A 26 5.406 -18.841 12.647 1.00 0.00 C ATOM 410 CD2 TYR A 26 7.444 -20.006 12.034 1.00 0.00 C ATOM 411 CE1 TYR A 26 5.328 -19.597 13.822 1.00 0.00 C ATOM 412 CE2 TYR A 26 7.364 -20.761 13.210 1.00 0.00 C ATOM 413 CZ TYR A 26 6.306 -20.557 14.104 1.00 0.00 C ATOM 414 OH TYR A 26 6.228 -21.302 15.263 1.00 0.00 O ATOM 0 H TYR A 26 6.265 -20.537 9.406 1.00 0.00 H new ATOM 0 HA TYR A 26 4.440 -18.252 9.975 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.494 -18.407 9.980 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.504 -17.164 10.719 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.651 -18.100 12.431 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.261 -20.164 11.345 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.512 -19.439 14.512 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.119 -21.502 13.428 1.00 0.00 H new ATOM 0 HH TYR A 26 6.985 -21.923 15.304 1.00 0.00 H new ATOM 424 N ILE A 27 5.963 -16.693 8.181 1.00 0.00 N ATOM 425 CA ILE A 27 6.203 -15.980 6.890 1.00 0.00 C ATOM 426 C ILE A 27 7.682 -16.127 6.517 1.00 0.00 C ATOM 427 O ILE A 27 8.490 -16.532 7.329 1.00 0.00 O ATOM 428 CB ILE A 27 5.856 -14.493 7.063 1.00 0.00 C ATOM 429 CG1 ILE A 27 4.336 -14.333 7.206 1.00 0.00 C ATOM 430 CG2 ILE A 27 6.330 -13.695 5.845 1.00 0.00 C ATOM 431 CD1 ILE A 27 3.843 -15.033 8.481 1.00 0.00 C ATOM 0 H ILE A 27 6.103 -16.126 9.017 1.00 0.00 H new ATOM 0 HA ILE A 27 5.581 -16.404 6.102 1.00 0.00 H new ATOM 0 HB ILE A 27 6.355 -14.118 7.957 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.077 -13.275 7.241 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.836 -14.755 6.335 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.079 -12.643 5.979 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.410 -13.799 5.739 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.839 -14.074 4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.763 -14.911 8.569 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.085 -16.095 8.430 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.330 -14.591 9.350 1.00 0.00 H new ATOM 443 N GLY A 28 8.039 -15.811 5.296 1.00 0.00 N ATOM 444 CA GLY A 28 9.466 -15.933 4.860 1.00 0.00 C ATOM 445 C GLY A 28 10.400 -15.461 5.980 1.00 0.00 C ATOM 446 O GLY A 28 11.399 -16.087 6.270 1.00 0.00 O ATOM 0 H GLY A 28 7.399 -15.472 4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.689 -16.968 4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.632 -15.338 3.962 1.00 0.00 H new ATOM 450 N TRP A 29 10.078 -14.364 6.611 1.00 0.00 N ATOM 451 CA TRP A 29 10.940 -13.857 7.716 1.00 0.00 C ATOM 452 C TRP A 29 10.869 -14.845 8.893 1.00 0.00 C ATOM 453 O TRP A 29 10.430 -14.520 9.975 1.00 0.00 O ATOM 454 CB TRP A 29 10.439 -12.463 8.136 1.00 0.00 C ATOM 455 CG TRP A 29 10.991 -12.080 9.474 1.00 0.00 C ATOM 456 CD1 TRP A 29 12.294 -11.834 9.746 1.00 0.00 C ATOM 457 CD2 TRP A 29 10.272 -11.909 10.728 1.00 0.00 C ATOM 458 NE1 TRP A 29 12.417 -11.519 11.089 1.00 0.00 N ATOM 459 CE2 TRP A 29 11.197 -11.552 11.736 1.00 0.00 C ATOM 460 CE3 TRP A 29 8.916 -12.026 11.085 1.00 0.00 C ATOM 461 CZ2 TRP A 29 10.793 -11.320 13.051 1.00 0.00 C ATOM 462 CZ3 TRP A 29 8.505 -11.794 12.407 1.00 0.00 C ATOM 463 CH2 TRP A 29 9.441 -11.441 13.388 1.00 0.00 C ATOM 0 H TRP A 29 9.255 -13.797 6.408 1.00 0.00 H new ATOM 0 HA TRP A 29 11.977 -13.773 7.392 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.736 -11.725 7.391 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.350 -12.459 8.172 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.104 -11.876 9.033 1.00 0.00 H new ATOM 0 HE1 TRP A 29 13.300 -11.291 11.545 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.186 -12.296 10.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 11.519 -11.049 13.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 7.462 -11.888 12.669 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.119 -11.263 14.403 1.00 0.00 H new ATOM 474 N CYS A 30 11.281 -16.061 8.672 1.00 0.00 N ATOM 475 CA CYS A 30 11.228 -17.085 9.753 1.00 0.00 C ATOM 476 C CYS A 30 12.426 -16.893 10.711 1.00 0.00 C ATOM 477 O CYS A 30 13.560 -17.051 10.305 1.00 0.00 O ATOM 478 CB CYS A 30 11.314 -18.467 9.105 1.00 0.00 C ATOM 479 SG CYS A 30 11.597 -19.716 10.378 1.00 0.00 S ATOM 0 H CYS A 30 11.655 -16.393 7.783 1.00 0.00 H new ATOM 0 HA CYS A 30 10.302 -16.986 10.319 1.00 0.00 H new ATOM 0 HB2 CYS A 30 10.392 -18.685 8.566 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.123 -18.488 8.375 1.00 0.00 H new ATOM 484 N PRO A 31 12.200 -16.546 11.970 1.00 0.00 N ATOM 485 CA PRO A 31 13.317 -16.332 12.942 1.00 0.00 C ATOM 486 C PRO A 31 13.885 -17.658 13.484 1.00 0.00 C ATOM 487 O PRO A 31 13.786 -17.948 14.660 1.00 0.00 O ATOM 488 CB PRO A 31 12.665 -15.518 14.073 1.00 0.00 C ATOM 489 CG PRO A 31 11.210 -15.883 14.039 1.00 0.00 C ATOM 490 CD PRO A 31 10.884 -16.313 12.599 1.00 0.00 C ATOM 0 HA PRO A 31 14.166 -15.830 12.479 1.00 0.00 H new ATOM 0 HB2 PRO A 31 13.109 -15.761 15.038 1.00 0.00 H new ATOM 0 HB3 PRO A 31 12.805 -14.448 13.918 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.999 -16.691 14.739 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.593 -15.035 14.337 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.273 -17.215 12.584 1.00 0.00 H new ATOM 0 HD3 PRO A 31 10.325 -15.540 12.072 1.00 0.00 H new ATOM 498 N PHE A 32 14.481 -18.462 12.640 1.00 0.00 N ATOM 499 CA PHE A 32 15.060 -19.766 13.110 1.00 0.00 C ATOM 500 C PHE A 32 16.426 -19.986 12.446 1.00 0.00 C ATOM 501 O PHE A 32 17.293 -20.634 12.998 1.00 0.00 O ATOM 502 CB PHE A 32 14.112 -20.919 12.732 1.00 0.00 C ATOM 503 CG PHE A 32 13.037 -21.078 13.786 1.00 0.00 C ATOM 504 CD1 PHE A 32 11.924 -20.230 13.786 1.00 0.00 C ATOM 505 CD2 PHE A 32 13.155 -22.078 14.759 1.00 0.00 C ATOM 506 CE1 PHE A 32 10.928 -20.382 14.759 1.00 0.00 C ATOM 507 CE2 PHE A 32 12.161 -22.230 15.731 1.00 0.00 C ATOM 508 CZ PHE A 32 11.047 -21.382 15.732 1.00 0.00 C ATOM 0 H PHE A 32 14.594 -18.275 11.644 1.00 0.00 H new ATOM 0 HA PHE A 32 15.181 -19.740 14.193 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.655 -20.721 11.763 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.676 -21.847 12.635 1.00 0.00 H new ATOM 0 HD1 PHE A 32 11.833 -19.458 13.036 1.00 0.00 H new ATOM 0 HD2 PHE A 32 14.014 -22.732 14.759 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.068 -19.728 14.759 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.253 -23.002 16.481 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.280 -21.499 16.483 1.00 0.00 H new ATOM 518 N TRP A 33 16.626 -19.457 11.270 1.00 0.00 N ATOM 519 CA TRP A 33 17.934 -19.644 10.584 1.00 0.00 C ATOM 520 C TRP A 33 19.057 -19.129 11.486 1.00 0.00 C ATOM 521 O TRP A 33 19.070 -17.943 11.765 1.00 0.00 O ATOM 522 CB TRP A 33 17.936 -18.858 9.271 1.00 0.00 C ATOM 523 CG TRP A 33 17.076 -19.553 8.265 1.00 0.00 C ATOM 524 CD1 TRP A 33 17.237 -20.831 7.856 1.00 0.00 C ATOM 525 CD2 TRP A 33 15.930 -19.031 7.531 1.00 0.00 C ATOM 526 NE1 TRP A 33 16.261 -21.131 6.924 1.00 0.00 N ATOM 527 CE2 TRP A 33 15.430 -20.054 6.689 1.00 0.00 C ATOM 528 CE3 TRP A 33 15.280 -17.784 7.516 1.00 0.00 C ATOM 529 CZ2 TRP A 33 14.325 -19.845 5.862 1.00 0.00 C ATOM 530 CZ3 TRP A 33 14.168 -17.570 6.685 1.00 0.00 C ATOM 531 CH2 TRP A 33 13.692 -18.599 5.859 1.00 0.00 C ATOM 532 OXT TRP A 33 19.886 -19.933 11.882 1.00 0.00 O ATOM 0 H TRP A 33 15.940 -18.904 10.756 1.00 0.00 H new ATOM 0 HA TRP A 33 18.089 -20.703 10.375 1.00 0.00 H new ATOM 0 HB2 TRP A 33 17.568 -17.846 9.441 1.00 0.00 H new ATOM 0 HB3 TRP A 33 18.954 -18.767 8.892 1.00 0.00 H new ATOM 0 HD1 TRP A 33 18.004 -21.508 8.201 1.00 0.00 H new ATOM 0 HE1 TRP A 33 16.166 -22.037 6.466 1.00 0.00 H new ATOM 0 HE3 TRP A 33 15.638 -16.985 8.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 13.962 -20.641 5.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 13.677 -16.608 6.682 1.00 0.00 H new ATOM 0 HH2 TRP A 33 12.837 -18.429 5.221 1.00 0.00 H new TER 543 TRP A 33