USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 327 hydrogens (2 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.04 K(o=-1,f=-5.4!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0342 K(o=-0.034,f=-0.68) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -26.550 -22.773 -4.375 1.00 0.00 N ATOM 2 CA PRO A 1 -25.904 -22.754 -3.044 1.00 0.00 C ATOM 3 C PRO A 1 -26.696 -21.913 -2.047 1.00 0.00 C ATOM 4 O PRO A 1 -26.784 -20.693 -2.181 1.00 0.00 O ATOM 5 CB PRO A 1 -24.505 -22.183 -3.235 1.00 0.00 C ATOM 6 CG PRO A 1 -24.531 -21.585 -4.607 1.00 0.00 C ATOM 7 CD PRO A 1 -25.578 -22.343 -5.394 1.00 0.00 C ATOM 0 H2 PRO A 1 -27.361 -22.154 -4.380 1.00 0.00 H new ATOM 0 H3 PRO A 1 -26.889 -23.711 -4.587 1.00 0.00 H new ATOM 0 HA PRO A 1 -25.863 -23.763 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -24.276 -21.432 -2.479 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -23.744 -22.960 -3.154 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -24.775 -20.524 -4.562 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -23.554 -21.668 -5.083 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -26.045 -21.710 -6.149 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -25.144 -23.196 -5.917 1.00 0.00 H new ATOM 15 N ASP A 2 -27.272 -22.575 -1.048 1.00 0.00 N ATOM 16 CA ASP A 2 -28.056 -21.886 -0.028 1.00 0.00 C ATOM 17 C ASP A 2 -27.166 -20.994 0.831 1.00 0.00 C ATOM 18 O ASP A 2 -25.943 -21.006 0.694 1.00 0.00 O ATOM 19 CB ASP A 2 -28.786 -22.899 0.854 1.00 0.00 C ATOM 20 CG ASP A 2 -27.833 -23.830 1.577 1.00 0.00 C ATOM 21 OD1 ASP A 2 -27.104 -24.581 0.895 1.00 0.00 O ATOM 22 OD2 ASP A 2 -27.814 -23.807 2.826 1.00 0.00 O ATOM 0 H ASP A 2 -27.211 -23.585 -0.923 1.00 0.00 H new ATOM 0 HA ASP A 2 -28.791 -21.258 -0.532 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -29.395 -22.367 1.585 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -29.467 -23.487 0.239 1.00 0.00 H new ATOM 27 N LYS A 3 -27.788 -20.223 1.716 1.00 0.00 N ATOM 28 CA LYS A 3 -27.051 -19.325 2.598 1.00 0.00 C ATOM 29 C LYS A 3 -27.996 -18.610 3.559 1.00 0.00 C ATOM 30 O LYS A 3 -28.492 -17.522 3.262 1.00 0.00 O ATOM 31 CB LYS A 3 -26.268 -18.299 1.777 1.00 0.00 C ATOM 32 CG LYS A 3 -27.074 -17.683 0.645 1.00 0.00 C ATOM 33 CD LYS A 3 -26.198 -16.845 -0.271 1.00 0.00 C ATOM 34 CE LYS A 3 -26.584 -17.021 -1.732 1.00 0.00 C ATOM 35 NZ LYS A 3 -26.712 -15.716 -2.434 1.00 0.00 N ATOM 0 H LYS A 3 -28.800 -20.202 1.842 1.00 0.00 H new ATOM 0 HA LYS A 3 -26.351 -19.923 3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -25.921 -17.505 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -25.382 -18.778 1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -27.555 -18.473 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -27.868 -17.062 1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -26.284 -15.794 0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -25.154 -17.126 -0.134 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -25.834 -17.631 -2.235 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -27.529 -17.561 -1.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -26.976 -15.880 -3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -27.446 -15.143 -1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -25.804 -15.211 -2.396 1.00 0.00 H new ATOM 49 N ASP A 4 -28.240 -19.226 4.709 1.00 0.00 N ATOM 50 CA ASP A 4 -29.124 -18.648 5.714 1.00 0.00 C ATOM 51 C ASP A 4 -28.557 -18.845 7.116 1.00 0.00 C ATOM 52 O ASP A 4 -29.306 -18.992 8.083 1.00 0.00 O ATOM 53 CB ASP A 4 -30.516 -19.275 5.620 1.00 0.00 C ATOM 54 CG ASP A 4 -31.596 -18.374 6.186 1.00 0.00 C ATOM 55 OD1 ASP A 4 -31.409 -17.139 6.164 1.00 0.00 O ATOM 56 OD2 ASP A 4 -32.628 -18.902 6.649 1.00 0.00 O ATOM 0 H ASP A 4 -27.838 -20.127 4.969 1.00 0.00 H new ATOM 0 HA ASP A 4 -29.202 -17.578 5.521 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -30.742 -19.497 4.577 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -30.521 -20.224 6.156 1.00 0.00 H new ATOM 61 N PHE A 5 -27.233 -18.848 7.219 1.00 0.00 N ATOM 62 CA PHE A 5 -26.567 -19.027 8.504 1.00 0.00 C ATOM 63 C PHE A 5 -25.127 -18.528 8.445 1.00 0.00 C ATOM 64 O PHE A 5 -24.221 -19.145 9.002 1.00 0.00 O ATOM 65 CB PHE A 5 -26.592 -20.500 8.913 1.00 0.00 C ATOM 66 CG PHE A 5 -25.984 -21.420 7.892 1.00 0.00 C ATOM 67 CD1 PHE A 5 -26.734 -21.885 6.824 1.00 0.00 C ATOM 68 CD2 PHE A 5 -24.661 -21.818 8.001 1.00 0.00 C ATOM 69 CE1 PHE A 5 -26.176 -22.729 5.884 1.00 0.00 C ATOM 70 CE2 PHE A 5 -24.100 -22.664 7.064 1.00 0.00 C ATOM 71 CZ PHE A 5 -24.857 -23.120 6.005 1.00 0.00 C ATOM 0 H PHE A 5 -26.600 -18.729 6.429 1.00 0.00 H new ATOM 0 HA PHE A 5 -27.105 -18.441 9.249 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -26.059 -20.615 9.857 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -27.624 -20.801 9.092 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -27.767 -21.584 6.725 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -24.062 -21.463 8.827 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -26.771 -23.083 5.055 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -23.068 -22.968 7.161 1.00 0.00 H new ATOM 0 HZ PHE A 5 -24.419 -23.781 5.272 1.00 0.00 H new ATOM 81 N ILE A 6 -24.923 -17.402 7.766 1.00 0.00 N ATOM 82 CA ILE A 6 -23.595 -16.817 7.635 1.00 0.00 C ATOM 83 C ILE A 6 -23.675 -15.297 7.510 1.00 0.00 C ATOM 84 O ILE A 6 -23.133 -14.710 6.574 1.00 0.00 O ATOM 85 CB ILE A 6 -22.843 -17.395 6.418 1.00 0.00 C ATOM 86 CG1 ILE A 6 -21.402 -16.879 6.386 1.00 0.00 C ATOM 87 CG2 ILE A 6 -23.569 -17.044 5.126 1.00 0.00 C ATOM 88 CD1 ILE A 6 -20.397 -17.865 6.938 1.00 0.00 C ATOM 0 H ILE A 6 -25.662 -16.877 7.298 1.00 0.00 H new ATOM 0 HA ILE A 6 -23.043 -17.071 8.540 1.00 0.00 H new ATOM 0 HB ILE A 6 -22.817 -18.481 6.511 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -21.134 -16.636 5.358 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -21.343 -15.953 6.958 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -23.024 -17.460 4.278 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -24.576 -17.460 5.150 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -23.627 -15.960 5.024 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -19.397 -17.434 6.885 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.640 -18.090 7.976 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.428 -18.783 6.351 1.00 0.00 H new ATOM 100 N VAL A 7 -24.360 -14.669 8.459 1.00 0.00 N ATOM 101 CA VAL A 7 -24.516 -13.225 8.461 1.00 0.00 C ATOM 102 C VAL A 7 -23.360 -12.547 9.190 1.00 0.00 C ATOM 103 O VAL A 7 -23.569 -11.769 10.121 1.00 0.00 O ATOM 104 CB VAL A 7 -25.845 -12.805 9.118 1.00 0.00 C ATOM 105 CG1 VAL A 7 -26.085 -11.315 8.939 1.00 0.00 C ATOM 106 CG2 VAL A 7 -27.002 -13.611 8.548 1.00 0.00 C ATOM 0 H VAL A 7 -24.817 -15.142 9.239 1.00 0.00 H new ATOM 0 HA VAL A 7 -24.519 -12.905 7.419 1.00 0.00 H new ATOM 0 HB VAL A 7 -25.780 -13.012 10.186 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -27.028 -11.039 9.410 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -25.271 -10.757 9.402 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -26.128 -11.078 7.876 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -27.932 -13.300 9.024 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -27.070 -13.440 7.474 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -26.835 -14.671 8.737 1.00 0.00 H new ATOM 116 N ASN A 8 -22.140 -12.852 8.762 1.00 0.00 N ATOM 117 CA ASN A 8 -20.944 -12.278 9.373 1.00 0.00 C ATOM 118 C ASN A 8 -20.458 -11.060 8.587 1.00 0.00 C ATOM 119 O ASN A 8 -19.901 -11.201 7.498 1.00 0.00 O ATOM 120 CB ASN A 8 -19.829 -13.323 9.439 1.00 0.00 C ATOM 121 CG ASN A 8 -20.299 -14.634 10.038 1.00 0.00 C ATOM 122 OD1 ASN A 8 -21.366 -15.140 9.695 1.00 0.00 O ATOM 123 ND2 ASN A 8 -19.499 -15.191 10.941 1.00 0.00 N ATOM 0 H ASN A 8 -21.952 -13.495 7.993 1.00 0.00 H new ATOM 0 HA ASN A 8 -21.203 -11.960 10.383 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -19.444 -13.503 8.435 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -19.003 -12.931 10.032 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -19.762 -16.074 11.380 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -18.622 -14.736 11.196 1.00 0.00 H new ATOM 130 N PRO A 9 -20.656 -9.841 9.126 1.00 0.00 N ATOM 131 CA PRO A 9 -20.231 -8.607 8.465 1.00 0.00 C ATOM 132 C PRO A 9 -18.721 -8.401 8.557 1.00 0.00 C ATOM 133 O PRO A 9 -18.239 -7.607 9.365 1.00 0.00 O ATOM 134 CB PRO A 9 -20.974 -7.497 9.231 1.00 0.00 C ATOM 135 CG PRO A 9 -21.889 -8.196 10.185 1.00 0.00 C ATOM 136 CD PRO A 9 -21.304 -9.560 10.410 1.00 0.00 C ATOM 0 HA PRO A 9 -20.459 -8.620 7.399 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -20.273 -6.854 9.763 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -21.536 -6.860 8.548 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -21.965 -7.646 11.123 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -22.896 -8.268 9.775 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -20.591 -9.565 11.234 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -22.071 -10.297 10.648 1.00 0.00 H new ATOM 144 N SER A 10 -17.978 -9.120 7.722 1.00 0.00 N ATOM 145 CA SER A 10 -16.526 -9.013 7.711 1.00 0.00 C ATOM 146 C SER A 10 -15.943 -9.651 6.457 1.00 0.00 C ATOM 147 O SER A 10 -14.874 -10.261 6.494 1.00 0.00 O ATOM 148 CB SER A 10 -15.932 -9.670 8.959 1.00 0.00 C ATOM 149 OG SER A 10 -16.195 -11.062 8.977 1.00 0.00 O ATOM 0 H SER A 10 -18.358 -9.782 7.045 1.00 0.00 H new ATOM 0 HA SER A 10 -16.266 -7.954 7.711 1.00 0.00 H new ATOM 0 HB2 SER A 10 -14.856 -9.500 8.986 1.00 0.00 H new ATOM 0 HB3 SER A 10 -16.351 -9.206 9.852 1.00 0.00 H new ATOM 0 HG SER A 10 -15.804 -11.458 9.783 1.00 0.00 H new ATOM 155 N ASP A 11 -16.652 -9.498 5.345 1.00 0.00 N ATOM 156 CA ASP A 11 -16.207 -10.053 4.071 1.00 0.00 C ATOM 157 C ASP A 11 -17.024 -9.482 2.919 1.00 0.00 C ATOM 158 O ASP A 11 -17.308 -10.173 1.940 1.00 0.00 O ATOM 159 CB ASP A 11 -16.315 -11.579 4.084 1.00 0.00 C ATOM 160 CG ASP A 11 -17.655 -12.060 4.604 1.00 0.00 C ATOM 161 OD1 ASP A 11 -18.611 -11.256 4.616 1.00 0.00 O ATOM 162 OD2 ASP A 11 -17.749 -13.241 4.999 1.00 0.00 O ATOM 0 H ASP A 11 -17.538 -8.994 5.299 1.00 0.00 H new ATOM 0 HA ASP A 11 -15.163 -9.776 3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -16.163 -11.960 3.074 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -15.519 -11.991 4.704 1.00 0.00 H new ATOM 167 N LEU A 12 -17.395 -8.212 3.045 1.00 0.00 N ATOM 168 CA LEU A 12 -18.181 -7.530 2.019 1.00 0.00 C ATOM 169 C LEU A 12 -18.670 -6.177 2.525 1.00 0.00 C ATOM 170 O LEU A 12 -19.863 -5.984 2.761 1.00 0.00 O ATOM 171 CB LEU A 12 -19.375 -8.389 1.591 1.00 0.00 C ATOM 172 CG LEU A 12 -20.128 -9.072 2.737 1.00 0.00 C ATOM 173 CD1 LEU A 12 -21.357 -8.267 3.123 1.00 0.00 C ATOM 174 CD2 LEU A 12 -20.518 -10.490 2.347 1.00 0.00 C ATOM 0 H LEU A 12 -17.163 -7.631 3.851 1.00 0.00 H new ATOM 0 HA LEU A 12 -17.537 -7.369 1.155 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -20.075 -7.761 1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -19.023 -9.155 0.901 1.00 0.00 H new ATOM 0 HG LEU A 12 -19.467 -9.122 3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -21.879 -8.768 3.938 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -21.053 -7.271 3.444 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -22.022 -8.184 2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -21.052 -10.961 3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -21.162 -10.462 1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -19.620 -11.065 2.121 1.00 0.00 H new ATOM 186 N VAL A 13 -17.740 -5.241 2.692 1.00 0.00 N ATOM 187 CA VAL A 13 -18.081 -3.907 3.173 1.00 0.00 C ATOM 188 C VAL A 13 -17.150 -2.850 2.579 1.00 0.00 C ATOM 189 O VAL A 13 -16.567 -2.043 3.302 1.00 0.00 O ATOM 190 CB VAL A 13 -18.019 -3.833 4.712 1.00 0.00 C ATOM 191 CG1 VAL A 13 -16.608 -4.106 5.209 1.00 0.00 C ATOM 192 CG2 VAL A 13 -18.518 -2.481 5.205 1.00 0.00 C ATOM 0 H VAL A 13 -16.748 -5.381 2.502 1.00 0.00 H new ATOM 0 HA VAL A 13 -19.102 -3.704 2.850 1.00 0.00 H new ATOM 0 HB VAL A 13 -18.673 -4.604 5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -16.588 -4.049 6.297 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -16.297 -5.102 4.892 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -15.926 -3.364 4.794 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -18.466 -2.449 6.293 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -17.895 -1.689 4.789 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -19.550 -2.336 4.886 1.00 0.00 H new ATOM 202 N LEU A 14 -17.018 -2.861 1.256 1.00 0.00 N ATOM 203 CA LEU A 14 -16.164 -1.904 0.564 1.00 0.00 C ATOM 204 C LEU A 14 -14.710 -2.051 1.005 1.00 0.00 C ATOM 205 O LEU A 14 -14.288 -1.451 1.995 1.00 0.00 O ATOM 206 CB LEU A 14 -16.645 -0.475 0.825 1.00 0.00 C ATOM 207 CG LEU A 14 -18.045 -0.157 0.298 1.00 0.00 C ATOM 208 CD1 LEU A 14 -19.105 -0.838 1.148 1.00 0.00 C ATOM 209 CD2 LEU A 14 -18.271 1.348 0.268 1.00 0.00 C ATOM 0 H LEU A 14 -17.492 -3.523 0.642 1.00 0.00 H new ATOM 0 HA LEU A 14 -16.224 -2.111 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -16.628 -0.293 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.937 0.219 0.372 1.00 0.00 H new ATOM 0 HG LEU A 14 -18.125 -0.540 -0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -20.094 -0.599 0.757 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -18.955 -1.917 1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -19.027 -0.487 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -19.272 1.558 -0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -18.171 1.751 1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -17.532 1.814 -0.384 1.00 0.00 H new ATOM 221 N ASP A 15 -13.951 -2.849 0.264 1.00 0.00 N ATOM 222 CA ASP A 15 -12.543 -3.071 0.576 1.00 0.00 C ATOM 223 C ASP A 15 -11.767 -1.757 0.560 1.00 0.00 C ATOM 224 O ASP A 15 -10.783 -1.596 1.280 1.00 0.00 O ATOM 225 CB ASP A 15 -11.926 -4.054 -0.420 1.00 0.00 C ATOM 226 CG ASP A 15 -12.599 -5.413 -0.384 1.00 0.00 C ATOM 227 OD1 ASP A 15 -13.623 -5.586 -1.077 1.00 0.00 O ATOM 228 OD2 ASP A 15 -12.100 -6.303 0.336 1.00 0.00 O ATOM 0 H ASP A 15 -14.286 -3.353 -0.557 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.482 -3.495 1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -12.000 -3.642 -1.426 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.865 -4.171 -0.201 1.00 0.00 H new ATOM 233 N ASN A 16 -12.220 -0.820 -0.268 1.00 0.00 N ATOM 234 CA ASN A 16 -11.574 0.483 -0.383 1.00 0.00 C ATOM 235 C ASN A 16 -10.151 0.346 -0.914 1.00 0.00 C ATOM 236 O ASN A 16 -9.246 1.067 -0.492 1.00 0.00 O ATOM 237 CB ASN A 16 -11.561 1.194 0.972 1.00 0.00 C ATOM 238 CG ASN A 16 -12.787 2.062 1.180 1.00 0.00 C ATOM 239 OD1 ASN A 16 -13.826 1.850 0.555 1.00 0.00 O ATOM 240 ND2 ASN A 16 -12.671 3.047 2.062 1.00 0.00 N ATOM 0 H ASN A 16 -13.034 -0.940 -0.871 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.148 1.080 -1.092 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.505 0.452 1.768 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.665 1.811 1.047 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -13.462 3.664 2.244 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.791 3.187 2.558 1.00 0.00 H new ATOM 247 N LYS A 17 -9.962 -0.581 -1.848 1.00 0.00 N ATOM 248 CA LYS A 17 -8.649 -0.814 -2.448 1.00 0.00 C ATOM 249 C LYS A 17 -7.558 -0.899 -1.382 1.00 0.00 C ATOM 250 O LYS A 17 -6.591 -0.136 -1.405 1.00 0.00 O ATOM 251 CB LYS A 17 -8.322 0.300 -3.445 1.00 0.00 C ATOM 252 CG LYS A 17 -9.394 0.505 -4.500 1.00 0.00 C ATOM 253 CD LYS A 17 -8.814 1.096 -5.776 1.00 0.00 C ATOM 254 CE LYS A 17 -8.652 2.603 -5.668 1.00 0.00 C ATOM 255 NZ LYS A 17 -8.160 3.202 -6.940 1.00 0.00 N ATOM 0 H LYS A 17 -10.701 -1.185 -2.207 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.683 -1.769 -2.972 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.177 1.233 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.378 0.069 -3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.873 -0.448 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.168 1.166 -4.110 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.846 0.639 -5.983 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.465 0.858 -6.617 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.608 3.053 -5.401 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.955 2.836 -4.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.063 4.231 -6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.235 2.792 -7.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.838 3.002 -7.703 1.00 0.00 H new ATOM 269 N ALA A 18 -7.720 -1.829 -0.447 1.00 0.00 N ATOM 270 CA ALA A 18 -6.752 -2.011 0.626 1.00 0.00 C ATOM 271 C ALA A 18 -5.416 -2.513 0.087 1.00 0.00 C ATOM 272 O ALA A 18 -4.392 -1.844 0.219 1.00 0.00 O ATOM 273 CB ALA A 18 -7.297 -2.973 1.670 1.00 0.00 C ATOM 0 H ALA A 18 -8.514 -2.469 -0.411 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.581 -1.041 1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.563 -3.100 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.220 -2.572 2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.499 -3.938 1.205 1.00 0.00 H new ATOM 279 N ALA A 19 -5.436 -3.696 -0.518 1.00 0.00 N ATOM 280 CA ALA A 19 -4.224 -4.289 -1.074 1.00 0.00 C ATOM 281 C ALA A 19 -3.629 -3.411 -2.166 1.00 0.00 C ATOM 282 O ALA A 19 -2.416 -3.403 -2.376 1.00 0.00 O ATOM 283 CB ALA A 19 -4.516 -5.682 -1.611 1.00 0.00 C ATOM 0 H ALA A 19 -6.276 -4.262 -0.636 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.490 -4.367 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.603 -6.112 -2.023 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.882 -6.314 -0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.272 -5.619 -2.393 1.00 0.00 H new ATOM 289 N LEU A 20 -4.485 -2.665 -2.860 1.00 0.00 N ATOM 290 CA LEU A 20 -4.032 -1.781 -3.926 1.00 0.00 C ATOM 291 C LEU A 20 -2.920 -0.865 -3.427 1.00 0.00 C ATOM 292 O LEU A 20 -2.013 -0.506 -4.177 1.00 0.00 O ATOM 293 CB LEU A 20 -5.199 -0.947 -4.461 1.00 0.00 C ATOM 294 CG LEU A 20 -5.179 -0.698 -5.970 1.00 0.00 C ATOM 295 CD1 LEU A 20 -3.878 -0.026 -6.384 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.370 -2.002 -6.728 1.00 0.00 C ATOM 0 H LEU A 20 -5.493 -2.656 -2.703 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.640 -2.396 -4.736 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.132 -1.448 -4.203 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.202 0.015 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.004 -0.031 -6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.882 0.143 -7.461 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.781 0.929 -5.867 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.037 -0.668 -6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.353 -1.806 -7.800 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.566 -2.692 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.328 -2.444 -6.455 1.00 0.00 H new ATOM 308 N ARG A 21 -2.997 -0.500 -2.152 1.00 0.00 N ATOM 309 CA ARG A 21 -1.998 0.361 -1.547 1.00 0.00 C ATOM 310 C ARG A 21 -0.816 -0.458 -1.049 1.00 0.00 C ATOM 311 O ARG A 21 0.321 0.012 -1.046 1.00 0.00 O ATOM 312 CB ARG A 21 -2.606 1.166 -0.396 1.00 0.00 C ATOM 313 CG ARG A 21 -3.149 2.522 -0.823 1.00 0.00 C ATOM 314 CD ARG A 21 -2.388 3.666 -0.169 1.00 0.00 C ATOM 315 NE ARG A 21 -3.186 4.343 0.848 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.671 5.124 1.796 1.00 0.00 C ATOM 317 NH1 ARG A 21 -1.361 5.327 1.861 1.00 0.00 N ATOM 318 NH2 ARG A 21 -3.469 5.704 2.683 1.00 0.00 N ATOM 0 H ARG A 21 -3.743 -0.790 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.643 1.056 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.411 0.587 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.848 1.313 0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.084 2.615 -1.907 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.205 2.590 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.474 3.281 0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.088 4.384 -0.932 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.197 4.210 0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.742 4.884 1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.973 5.926 2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.477 5.552 2.639 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.075 6.302 3.409 1.00 0.00 H new ATOM 332 N ASP A 22 -1.093 -1.687 -0.640 1.00 0.00 N ATOM 333 CA ASP A 22 -0.050 -2.575 -0.152 1.00 0.00 C ATOM 334 C ASP A 22 0.850 -3.009 -1.296 1.00 0.00 C ATOM 335 O ASP A 22 2.048 -3.225 -1.112 1.00 0.00 O ATOM 336 CB ASP A 22 -0.657 -3.797 0.541 1.00 0.00 C ATOM 337 CG ASP A 22 -1.412 -3.431 1.804 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.781 -2.886 2.735 1.00 0.00 O ATOM 339 OD2 ASP A 22 -2.632 -3.689 1.863 1.00 0.00 O ATOM 0 H ASP A 22 -2.030 -2.091 -0.636 1.00 0.00 H new ATOM 0 HA ASP A 22 0.549 -2.031 0.578 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.332 -4.304 -0.148 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.136 -4.503 0.787 1.00 0.00 H new ATOM 344 N TYR A 23 0.268 -3.112 -2.481 1.00 0.00 N ATOM 345 CA TYR A 23 1.025 -3.492 -3.662 1.00 0.00 C ATOM 346 C TYR A 23 2.119 -2.470 -3.914 1.00 0.00 C ATOM 347 O TYR A 23 3.209 -2.800 -4.379 1.00 0.00 O ATOM 348 CB TYR A 23 0.106 -3.604 -4.881 1.00 0.00 C ATOM 349 CG TYR A 23 0.346 -4.846 -5.712 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.634 -5.310 -5.946 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.716 -5.552 -6.261 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.857 -6.444 -6.704 1.00 0.00 C ATOM 353 CE2 TYR A 23 -0.502 -6.687 -7.019 1.00 0.00 C ATOM 354 CZ TYR A 23 0.786 -7.129 -7.239 1.00 0.00 C ATOM 355 OH TYR A 23 1.004 -8.257 -7.994 1.00 0.00 O ATOM 0 H TYR A 23 -0.723 -2.938 -2.649 1.00 0.00 H new ATOM 0 HA TYR A 23 1.479 -4.468 -3.492 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.931 -3.597 -4.545 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.243 -2.725 -5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.475 -4.776 -5.529 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.726 -5.208 -6.093 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.865 -6.792 -6.877 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.339 -7.226 -7.437 1.00 0.00 H new ATOM 0 HH TYR A 23 0.145 -8.620 -8.295 1.00 0.00 H new ATOM 365 N LEU A 24 1.816 -1.224 -3.577 1.00 0.00 N ATOM 366 CA LEU A 24 2.764 -0.138 -3.734 1.00 0.00 C ATOM 367 C LEU A 24 3.737 -0.113 -2.560 1.00 0.00 C ATOM 368 O LEU A 24 4.862 0.372 -2.682 1.00 0.00 O ATOM 369 CB LEU A 24 2.032 1.202 -3.840 1.00 0.00 C ATOM 370 CG LEU A 24 2.931 2.414 -4.087 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.163 2.612 -5.577 1.00 0.00 C ATOM 372 CD2 LEU A 24 2.318 3.664 -3.472 1.00 0.00 C ATOM 0 H LEU A 24 0.915 -0.943 -3.191 1.00 0.00 H new ATOM 0 HA LEU A 24 3.326 -0.301 -4.654 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.304 1.138 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.472 1.366 -2.920 1.00 0.00 H new ATOM 0 HG LEU A 24 3.894 2.231 -3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.805 3.479 -5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.643 1.726 -5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.207 2.774 -6.076 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.970 4.518 -3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.342 3.849 -3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.202 3.522 -2.398 1.00 0.00 H new ATOM 384 N ARG A 25 3.294 -0.643 -1.423 1.00 0.00 N ATOM 385 CA ARG A 25 4.118 -0.688 -0.228 1.00 0.00 C ATOM 386 C ARG A 25 4.982 -1.948 -0.202 1.00 0.00 C ATOM 387 O ARG A 25 5.956 -2.027 0.548 1.00 0.00 O ATOM 388 CB ARG A 25 3.242 -0.630 1.023 1.00 0.00 C ATOM 389 CG ARG A 25 3.939 -0.012 2.226 1.00 0.00 C ATOM 390 CD ARG A 25 3.200 1.218 2.730 1.00 0.00 C ATOM 391 NE ARG A 25 4.116 2.226 3.260 1.00 0.00 N ATOM 392 CZ ARG A 25 3.727 3.271 3.987 1.00 0.00 C ATOM 393 NH1 ARG A 25 2.444 3.449 4.274 1.00 0.00 N ATOM 394 NH2 ARG A 25 4.625 4.140 4.429 1.00 0.00 N ATOM 0 H ARG A 25 2.365 -1.048 -1.308 1.00 0.00 H new ATOM 0 HA ARG A 25 4.778 0.179 -0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.342 -0.056 0.800 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.921 -1.640 1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.008 -0.749 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.959 0.261 1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.617 1.650 1.917 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.494 0.924 3.507 1.00 0.00 H new ATOM 0 HE ARG A 25 5.111 2.123 3.061 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.749 2.783 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.153 4.252 4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.613 4.008 4.212 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.328 4.941 4.986 1.00 0.00 H new ATOM 408 N GLN A 26 4.623 -2.935 -1.022 1.00 0.00 N ATOM 409 CA GLN A 26 5.364 -4.182 -1.086 1.00 0.00 C ATOM 410 C GLN A 26 6.149 -4.289 -2.387 1.00 0.00 C ATOM 411 O GLN A 26 7.143 -5.010 -2.466 1.00 0.00 O ATOM 412 CB GLN A 26 4.418 -5.375 -0.944 1.00 0.00 C ATOM 413 CG GLN A 26 4.975 -6.497 -0.082 1.00 0.00 C ATOM 414 CD GLN A 26 4.055 -7.700 -0.026 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.443 -8.076 -1.025 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.950 -8.312 1.150 1.00 0.00 N ATOM 0 H GLN A 26 3.821 -2.889 -1.650 1.00 0.00 H new ATOM 0 HA GLN A 26 6.073 -4.192 -0.258 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.477 -5.032 -0.515 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.192 -5.768 -1.935 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.945 -6.804 -0.474 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.142 -6.125 0.929 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.476 -7.967 1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.344 -9.126 1.249 1.00 0.00 H new ATOM 425 N ILE A 27 5.701 -3.562 -3.404 1.00 0.00 N ATOM 426 CA ILE A 27 6.365 -3.570 -4.702 1.00 0.00 C ATOM 427 C ILE A 27 7.862 -3.304 -4.544 1.00 0.00 C ATOM 428 O ILE A 27 8.689 -3.952 -5.186 1.00 0.00 O ATOM 429 CB ILE A 27 5.728 -2.527 -5.657 1.00 0.00 C ATOM 430 CG1 ILE A 27 4.830 -3.226 -6.681 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.788 -1.690 -6.364 1.00 0.00 C ATOM 432 CD1 ILE A 27 5.586 -4.124 -7.635 1.00 0.00 C ATOM 0 H ILE A 27 4.880 -2.959 -3.355 1.00 0.00 H new ATOM 0 HA ILE A 27 6.234 -4.559 -5.141 1.00 0.00 H new ATOM 0 HB ILE A 27 5.122 -1.851 -5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.083 -3.818 -6.153 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.291 -2.472 -7.255 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.303 -0.971 -7.024 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.385 -1.158 -5.623 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.435 -2.342 -6.951 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.886 -4.586 -8.332 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.315 -3.533 -8.190 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.103 -4.901 -7.071 1.00 0.00 H new ATOM 444 N ASN A 28 8.199 -2.351 -3.683 1.00 0.00 N ATOM 445 CA ASN A 28 9.588 -2.002 -3.439 1.00 0.00 C ATOM 446 C ASN A 28 10.192 -2.888 -2.355 1.00 0.00 C ATOM 447 O ASN A 28 11.406 -3.076 -2.305 1.00 0.00 O ATOM 448 CB ASN A 28 9.710 -0.528 -3.048 1.00 0.00 C ATOM 449 CG ASN A 28 10.283 0.321 -4.165 1.00 0.00 C ATOM 450 OD1 ASN A 28 9.566 1.082 -4.814 1.00 0.00 O ATOM 451 ND2 ASN A 28 11.586 0.195 -4.396 1.00 0.00 N ATOM 0 H ASN A 28 7.526 -1.807 -3.143 1.00 0.00 H new ATOM 0 HA ASN A 28 10.143 -2.166 -4.362 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.727 -0.146 -2.772 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.345 -0.440 -2.166 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.028 0.741 -5.135 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.144 -0.448 -3.834 1.00 0.00 H new ATOM 458 N GLU A 29 9.340 -3.444 -1.495 1.00 0.00 N ATOM 459 CA GLU A 29 9.809 -4.317 -0.433 1.00 0.00 C ATOM 460 C GLU A 29 9.796 -5.769 -0.887 1.00 0.00 C ATOM 461 O GLU A 29 9.662 -6.691 -0.081 1.00 0.00 O ATOM 462 CB GLU A 29 8.967 -4.141 0.831 1.00 0.00 C ATOM 463 CG GLU A 29 9.033 -2.737 1.413 1.00 0.00 C ATOM 464 CD GLU A 29 9.356 -2.735 2.895 1.00 0.00 C ATOM 465 OE1 GLU A 29 10.549 -2.865 3.243 1.00 0.00 O ATOM 466 OE2 GLU A 29 8.417 -2.601 3.708 1.00 0.00 O ATOM 0 H GLU A 29 8.330 -3.304 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 29 10.836 -4.040 -0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.929 -4.383 0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.303 -4.854 1.584 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.789 -2.162 0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.079 -2.236 1.252 1.00 0.00 H new ATOM 473 N TYR A 30 9.958 -5.953 -2.187 1.00 0.00 N ATOM 474 CA TYR A 30 9.994 -7.268 -2.791 1.00 0.00 C ATOM 475 C TYR A 30 11.237 -7.398 -3.658 1.00 0.00 C ATOM 476 O TYR A 30 11.858 -8.459 -3.725 1.00 0.00 O ATOM 477 CB TYR A 30 8.738 -7.518 -3.625 1.00 0.00 C ATOM 478 CG TYR A 30 8.329 -8.972 -3.682 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.920 -9.845 -4.589 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.354 -9.474 -2.829 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.550 -11.175 -4.643 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.979 -10.804 -2.879 1.00 0.00 C ATOM 483 CZ TYR A 30 7.580 -11.649 -3.786 1.00 0.00 C ATOM 484 OH TYR A 30 7.210 -12.973 -3.837 1.00 0.00 O ATOM 0 H TYR A 30 10.068 -5.189 -2.853 1.00 0.00 H new ATOM 0 HA TYR A 30 10.027 -8.016 -1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.916 -6.934 -3.212 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.908 -7.157 -4.639 1.00 0.00 H new ATOM 0 HD1 TYR A 30 9.680 -9.477 -5.262 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.882 -8.815 -2.116 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.019 -11.840 -5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.218 -11.179 -2.210 1.00 0.00 H new ATOM 0 HH TYR A 30 6.516 -13.145 -3.167 1.00 0.00 H new ATOM 494 N PHE A 31 11.599 -6.298 -4.305 1.00 0.00 N ATOM 495 CA PHE A 31 12.771 -6.259 -5.155 1.00 0.00 C ATOM 496 C PHE A 31 13.947 -5.603 -4.430 1.00 0.00 C ATOM 497 O PHE A 31 15.075 -5.626 -4.921 1.00 0.00 O ATOM 498 CB PHE A 31 12.465 -5.502 -6.450 1.00 0.00 C ATOM 499 CG PHE A 31 12.112 -6.399 -7.600 1.00 0.00 C ATOM 500 CD1 PHE A 31 10.847 -6.958 -7.698 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.043 -6.685 -8.586 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.519 -7.784 -8.757 1.00 0.00 C ATOM 503 CE2 PHE A 31 12.721 -7.509 -9.646 1.00 0.00 C ATOM 504 CZ PHE A 31 11.458 -8.059 -9.732 1.00 0.00 C ATOM 0 H PHE A 31 11.089 -5.416 -4.253 1.00 0.00 H new ATOM 0 HA PHE A 31 13.046 -7.285 -5.401 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.640 -4.812 -6.272 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.332 -4.899 -6.722 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.109 -6.746 -6.938 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.033 -6.258 -8.524 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.530 -8.214 -8.822 1.00 0.00 H new ATOM 0 HE2 PHE A 31 13.457 -7.723 -10.407 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.204 -8.704 -10.561 1.00 0.00 H new ATOM 514 N ALA A 32 13.680 -5.017 -3.262 1.00 0.00 N ATOM 515 CA ALA A 32 14.723 -4.361 -2.487 1.00 0.00 C ATOM 516 C ALA A 32 15.692 -5.378 -1.890 1.00 0.00 C ATOM 517 O ALA A 32 16.907 -5.182 -1.919 1.00 0.00 O ATOM 518 CB ALA A 32 14.106 -3.510 -1.388 1.00 0.00 C ATOM 0 H ALA A 32 12.753 -4.985 -2.837 1.00 0.00 H new ATOM 0 HA ALA A 32 15.287 -3.716 -3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.897 -3.025 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.463 -2.751 -1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.515 -4.143 -0.726 1.00 0.00 H new ATOM 524 N ILE A 33 15.146 -6.458 -1.341 1.00 0.00 N ATOM 525 CA ILE A 33 15.957 -7.500 -0.730 1.00 0.00 C ATOM 526 C ILE A 33 16.638 -8.375 -1.781 1.00 0.00 C ATOM 527 O ILE A 33 17.859 -8.342 -1.933 1.00 0.00 O ATOM 528 CB ILE A 33 15.116 -8.396 0.199 1.00 0.00 C ATOM 529 CG1 ILE A 33 14.276 -7.536 1.148 1.00 0.00 C ATOM 530 CG2 ILE A 33 16.015 -9.338 0.986 1.00 0.00 C ATOM 531 CD1 ILE A 33 15.101 -6.609 2.014 1.00 0.00 C ATOM 0 H ILE A 33 14.142 -6.633 -1.308 1.00 0.00 H new ATOM 0 HA ILE A 33 16.721 -6.991 -0.143 1.00 0.00 H new ATOM 0 HB ILE A 33 14.442 -8.996 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.573 -6.943 0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 33 13.685 -8.189 1.790 1.00 0.00 H new ATOM 0 HG21 ILE A 33 15.405 -9.964 1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.574 -9.970 0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 33 16.711 -8.756 1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 33 14.440 -6.031 2.660 1.00 0.00 H new ATOM 0 HD12 ILE A 33 15.785 -7.196 2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 33 15.672 -5.931 1.380 1.00 0.00 H new ATOM 543 N ILE A 34 15.841 -9.165 -2.496 1.00 0.00 N ATOM 544 CA ILE A 34 16.358 -10.052 -3.521 1.00 0.00 C ATOM 545 C ILE A 34 17.081 -9.287 -4.626 1.00 0.00 C ATOM 546 O ILE A 34 17.867 -9.862 -5.378 1.00 0.00 O ATOM 547 CB ILE A 34 15.224 -10.884 -4.141 1.00 0.00 C ATOM 548 CG1 ILE A 34 14.010 -10.003 -4.446 1.00 0.00 C ATOM 549 CG2 ILE A 34 14.837 -12.030 -3.216 1.00 0.00 C ATOM 550 CD1 ILE A 34 13.449 -10.208 -5.836 1.00 0.00 C ATOM 0 H ILE A 34 14.829 -9.205 -2.379 1.00 0.00 H new ATOM 0 HA ILE A 34 17.075 -10.713 -3.034 1.00 0.00 H new ATOM 0 HB ILE A 34 15.582 -11.306 -5.080 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.229 -10.208 -3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 34 14.291 -8.957 -4.327 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.033 -12.609 -3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 34 15.701 -12.674 -3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.500 -11.628 -2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.591 -9.552 -5.983 1.00 0.00 H new ATOM 0 HD12 ILE A 34 14.215 -9.975 -6.576 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.136 -11.246 -5.953 1.00 0.00 H new ATOM 562 N GLY A 35 16.810 -7.991 -4.722 1.00 0.00 N ATOM 563 CA GLY A 35 17.444 -7.178 -5.743 1.00 0.00 C ATOM 564 C GLY A 35 18.947 -7.085 -5.567 1.00 0.00 C ATOM 565 O GLY A 35 19.708 -7.527 -6.425 1.00 0.00 O ATOM 0 H GLY A 35 16.164 -7.489 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.222 -7.597 -6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 35 17.017 -6.175 -5.720 1.00 0.00 H new ATOM 569 N ARG A 36 19.376 -6.504 -4.450 1.00 0.00 N ATOM 570 CA ARG A 36 20.799 -6.350 -4.167 1.00 0.00 C ATOM 571 C ARG A 36 21.144 -6.890 -2.779 1.00 0.00 C ATOM 572 O ARG A 36 20.820 -6.270 -1.767 1.00 0.00 O ATOM 573 CB ARG A 36 21.200 -4.879 -4.266 1.00 0.00 C ATOM 574 CG ARG A 36 20.901 -4.257 -5.621 1.00 0.00 C ATOM 575 CD ARG A 36 20.888 -2.740 -5.548 1.00 0.00 C ATOM 576 NE ARG A 36 21.462 -2.130 -6.745 1.00 0.00 N ATOM 577 CZ ARG A 36 21.669 -0.823 -6.884 1.00 0.00 C ATOM 578 NH1 ARG A 36 21.349 0.014 -5.905 1.00 0.00 N ATOM 579 NH2 ARG A 36 22.196 -0.350 -8.005 1.00 0.00 N ATOM 0 H ARG A 36 18.759 -6.133 -3.727 1.00 0.00 H new ATOM 0 HA ARG A 36 21.355 -6.925 -4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.677 -4.316 -3.493 1.00 0.00 H new ATOM 0 HB3 ARG A 36 22.267 -4.787 -4.061 1.00 0.00 H new ATOM 0 HG2 ARG A 36 21.650 -4.581 -6.344 1.00 0.00 H new ATOM 0 HG3 ARG A 36 19.936 -4.613 -5.981 1.00 0.00 H new ATOM 0 HD2 ARG A 36 19.863 -2.392 -5.420 1.00 0.00 H new ATOM 0 HD3 ARG A 36 21.448 -2.414 -4.671 1.00 0.00 H new ATOM 0 HE ARG A 36 21.719 -2.742 -7.520 1.00 0.00 H new ATOM 0 HH11 ARG A 36 20.942 -0.344 -5.041 1.00 0.00 H new ATOM 0 HH12 ARG A 36 21.510 1.015 -6.017 1.00 0.00 H new ATOM 0 HH21 ARG A 36 22.443 -0.988 -8.761 1.00 0.00 H new ATOM 0 HH22 ARG A 36 22.354 0.652 -8.111 1.00 0.00 H new ATOM 593 N PRO A 37 21.812 -8.058 -2.710 1.00 0.00 N ATOM 594 CA PRO A 37 22.199 -8.669 -1.436 1.00 0.00 C ATOM 595 C PRO A 37 23.358 -7.935 -0.770 1.00 0.00 C ATOM 596 O PRO A 37 23.924 -7.003 -1.341 1.00 0.00 O ATOM 597 CB PRO A 37 22.624 -10.082 -1.838 1.00 0.00 C ATOM 598 CG PRO A 37 23.094 -9.945 -3.244 1.00 0.00 C ATOM 599 CD PRO A 37 22.243 -8.869 -3.865 1.00 0.00 C ATOM 0 HA PRO A 37 21.389 -8.642 -0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 37 23.416 -10.458 -1.190 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.792 -10.783 -1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 37 24.150 -9.675 -3.278 1.00 0.00 H new ATOM 0 HG3 PRO A 37 22.988 -10.886 -3.784 1.00 0.00 H new ATOM 0 HD2 PRO A 37 22.808 -8.275 -4.583 1.00 0.00 H new ATOM 0 HD3 PRO A 37 21.391 -9.290 -4.400 1.00 0.00 H new ATOM 607 N ARG A 38 23.707 -8.361 0.440 1.00 0.00 N ATOM 608 CA ARG A 38 24.799 -7.743 1.183 1.00 0.00 C ATOM 609 C ARG A 38 26.128 -7.934 0.458 1.00 0.00 C ATOM 610 O ARG A 38 26.342 -8.947 -0.209 1.00 0.00 O ATOM 611 CB ARG A 38 24.879 -8.329 2.594 1.00 0.00 C ATOM 612 CG ARG A 38 24.661 -7.300 3.692 1.00 0.00 C ATOM 613 CD ARG A 38 25.615 -7.516 4.855 1.00 0.00 C ATOM 614 NE ARG A 38 25.088 -6.973 6.105 1.00 0.00 N ATOM 615 CZ ARG A 38 24.127 -7.555 6.819 1.00 0.00 C ATOM 616 NH1 ARG A 38 23.586 -8.697 6.411 1.00 0.00 N ATOM 617 NH2 ARG A 38 23.706 -6.994 7.944 1.00 0.00 N ATOM 0 H ARG A 38 23.249 -9.132 0.927 1.00 0.00 H new ATOM 0 HA ARG A 38 24.599 -6.674 1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 38 24.134 -9.118 2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 38 25.856 -8.793 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 38 24.801 -6.298 3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 38 23.632 -7.359 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 38 25.805 -8.583 4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 38 26.572 -7.045 4.631 1.00 0.00 H new ATOM 0 HE ARG A 38 25.479 -6.097 6.451 1.00 0.00 H new ATOM 0 HH11 ARG A 38 23.906 -9.133 5.546 1.00 0.00 H new ATOM 0 HH12 ARG A 38 22.850 -9.138 6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 38 24.118 -6.117 8.262 1.00 0.00 H new ATOM 0 HH22 ARG A 38 22.970 -7.439 8.492 1.00 0.00 H new ATOM 631 N PHE A 39 27.018 -6.957 0.596 1.00 0.00 N ATOM 632 CA PHE A 39 28.327 -7.018 -0.043 1.00 0.00 C ATOM 633 C PHE A 39 28.189 -7.136 -1.558 1.00 0.00 C ATOM 634 O PHE A 39 28.978 -7.816 -2.213 1.00 0.00 O ATOM 635 CB PHE A 39 29.128 -8.202 0.501 1.00 0.00 C ATOM 636 CG PHE A 39 30.577 -8.179 0.105 1.00 0.00 C ATOM 637 CD1 PHE A 39 31.428 -7.202 0.597 1.00 0.00 C ATOM 638 CD2 PHE A 39 31.089 -9.135 -0.758 1.00 0.00 C ATOM 639 CE1 PHE A 39 32.762 -7.179 0.233 1.00 0.00 C ATOM 640 CE2 PHE A 39 32.421 -9.116 -1.124 1.00 0.00 C ATOM 641 CZ PHE A 39 33.259 -8.137 -0.628 1.00 0.00 C ATOM 0 H PHE A 39 26.856 -6.113 1.145 1.00 0.00 H new ATOM 0 HA PHE A 39 28.858 -6.093 0.184 1.00 0.00 H new ATOM 0 HB2 PHE A 39 29.057 -8.209 1.589 1.00 0.00 H new ATOM 0 HB3 PHE A 39 28.677 -9.129 0.146 1.00 0.00 H new ATOM 0 HD1 PHE A 39 31.045 -6.451 1.272 1.00 0.00 H new ATOM 0 HD2 PHE A 39 30.439 -9.904 -1.149 1.00 0.00 H new ATOM 0 HE1 PHE A 39 33.415 -6.412 0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 39 32.807 -9.867 -1.798 1.00 0.00 H new ATOM 0 HZ PHE A 39 34.301 -8.121 -0.913 1.00 0.00 H new HETATM 651 N NH2 A 40 27.183 -6.471 -2.114 1.00 0.00 N TER 654 NH2 A 40