USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ 144:sc= 0.0485 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -150:sc= -0.35 USER MOD Single : A 21 CYS SG : rot 70:sc= 0.0202 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS :FLIP no HD1:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.0456 X(o=-0.046,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 27.487 14.443 -9.067 1.00 0.00 N ATOM 2 CA ARG A 1 28.241 15.672 -9.444 1.00 0.00 C ATOM 3 C ARG A 1 29.549 15.274 -10.121 1.00 0.00 C ATOM 4 O ARG A 1 30.132 14.241 -9.799 1.00 0.00 O ATOM 5 CB ARG A 1 28.531 16.495 -8.186 1.00 0.00 C ATOM 6 CG ARG A 1 29.178 17.824 -8.581 1.00 0.00 C ATOM 7 CD ARG A 1 29.517 18.623 -7.321 1.00 0.00 C ATOM 8 NE ARG A 1 30.027 19.948 -7.683 1.00 0.00 N ATOM 9 CZ ARG A 1 29.965 21.013 -6.869 1.00 0.00 C ATOM 10 NH1 ARG A 1 29.431 20.949 -5.673 1.00 0.00 N ATOM 11 NH2 ARG A 1 30.450 22.152 -7.282 1.00 0.00 N ATOM 0 H1 ARG A 1 26.995 14.601 -8.164 1.00 0.00 H new ATOM 0 H2 ARG A 1 26.790 14.223 -9.807 1.00 0.00 H new ATOM 0 H3 ARG A 1 28.149 13.647 -8.966 1.00 0.00 H new ATOM 0 HA ARG A 1 27.649 16.272 -10.135 1.00 0.00 H new ATOM 0 HB2 ARG A 1 27.607 16.678 -7.637 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.193 15.940 -7.521 1.00 0.00 H new ATOM 0 HG2 ARG A 1 30.082 17.642 -9.163 1.00 0.00 H new ATOM 0 HG3 ARG A 1 28.501 18.396 -9.215 1.00 0.00 H new ATOM 0 HD2 ARG A 1 28.629 18.725 -6.697 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.261 18.088 -6.731 1.00 0.00 H new ATOM 0 HE ARG A 1 30.452 20.067 -8.603 1.00 0.00 H new ATOM 0 HH11 ARG A 1 29.045 20.068 -5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 1 29.402 21.780 -5.082 1.00 0.00 H new ATOM 0 HH21 ARG A 1 30.867 22.222 -8.210 1.00 0.00 H new ATOM 0 HH22 ARG A 1 30.412 22.972 -6.677 1.00 0.00 H new ATOM 25 N SER A 2 30.002 16.113 -11.049 1.00 0.00 N ATOM 26 CA SER A 2 31.233 15.850 -11.789 1.00 0.00 C ATOM 27 C SER A 2 31.148 14.527 -12.547 1.00 0.00 C ATOM 28 O SER A 2 31.145 13.451 -11.951 1.00 0.00 O ATOM 29 CB SER A 2 32.425 15.819 -10.830 1.00 0.00 C ATOM 30 OG SER A 2 32.885 17.147 -10.616 1.00 0.00 O ATOM 0 H SER A 2 29.534 16.982 -11.307 1.00 0.00 H new ATOM 0 HA SER A 2 31.369 16.653 -12.513 1.00 0.00 H new ATOM 0 HB2 SER A 2 32.134 15.365 -9.883 1.00 0.00 H new ATOM 0 HB3 SER A 2 33.225 15.206 -11.245 1.00 0.00 H new ATOM 0 HG SER A 2 33.648 17.134 -10.001 1.00 0.00 H new ATOM 36 N LEU A 3 31.101 14.619 -13.872 1.00 0.00 N ATOM 37 CA LEU A 3 31.023 13.426 -14.710 1.00 0.00 C ATOM 38 C LEU A 3 32.246 12.530 -14.515 1.00 0.00 C ATOM 39 O LEU A 3 32.135 11.304 -14.553 1.00 0.00 O ATOM 40 CB LEU A 3 30.916 13.825 -16.184 1.00 0.00 C ATOM 41 CG LEU A 3 29.523 14.390 -16.467 1.00 0.00 C ATOM 42 CD1 LEU A 3 29.483 15.872 -16.095 1.00 0.00 C ATOM 43 CD2 LEU A 3 29.200 14.232 -17.955 1.00 0.00 C ATOM 0 H LEU A 3 31.115 15.500 -14.386 1.00 0.00 H new ATOM 0 HA LEU A 3 30.134 12.869 -14.414 1.00 0.00 H new ATOM 0 HB2 LEU A 3 31.676 14.568 -16.425 1.00 0.00 H new ATOM 0 HB3 LEU A 3 31.104 12.959 -16.819 1.00 0.00 H new ATOM 0 HG LEU A 3 28.787 13.847 -15.873 1.00 0.00 H new ATOM 0 HD11 LEU A 3 28.489 16.271 -16.298 1.00 0.00 H new ATOM 0 HD12 LEU A 3 29.711 15.987 -15.035 1.00 0.00 H new ATOM 0 HD13 LEU A 3 30.220 16.416 -16.686 1.00 0.00 H new ATOM 0 HD21 LEU A 3 28.207 14.635 -18.157 1.00 0.00 H new ATOM 0 HD22 LEU A 3 29.938 14.773 -18.547 1.00 0.00 H new ATOM 0 HD23 LEU A 3 29.224 13.176 -18.222 1.00 0.00 H new ATOM 55 N LEU A 4 33.409 13.142 -14.308 1.00 0.00 N ATOM 56 CA LEU A 4 34.642 12.380 -14.141 1.00 0.00 C ATOM 57 C LEU A 4 34.540 11.425 -12.954 1.00 0.00 C ATOM 58 O LEU A 4 35.043 10.304 -13.007 1.00 0.00 O ATOM 59 CB LEU A 4 35.819 13.335 -13.925 1.00 0.00 C ATOM 60 CG LEU A 4 35.934 14.302 -15.107 1.00 0.00 C ATOM 61 CD1 LEU A 4 37.048 15.312 -14.829 1.00 0.00 C ATOM 62 CD2 LEU A 4 36.269 13.524 -16.382 1.00 0.00 C ATOM 0 H LEU A 4 33.523 14.154 -14.252 1.00 0.00 H new ATOM 0 HA LEU A 4 34.803 11.794 -15.046 1.00 0.00 H new ATOM 0 HB2 LEU A 4 35.679 13.894 -13.000 1.00 0.00 H new ATOM 0 HB3 LEU A 4 36.743 12.767 -13.818 1.00 0.00 H new ATOM 0 HG LEU A 4 34.986 14.823 -15.238 1.00 0.00 H new ATOM 0 HD11 LEU A 4 37.132 16.002 -15.669 1.00 0.00 H new ATOM 0 HD12 LEU A 4 36.815 15.871 -13.923 1.00 0.00 H new ATOM 0 HD13 LEU A 4 37.993 14.785 -14.697 1.00 0.00 H new ATOM 0 HD21 LEU A 4 36.350 14.216 -17.220 1.00 0.00 H new ATOM 0 HD22 LEU A 4 37.216 13.001 -16.251 1.00 0.00 H new ATOM 0 HD23 LEU A 4 35.480 12.800 -16.584 1.00 0.00 H new ATOM 74 N GLU A 5 33.886 11.873 -11.886 1.00 0.00 N ATOM 75 CA GLU A 5 33.737 11.044 -10.694 1.00 0.00 C ATOM 76 C GLU A 5 32.947 9.777 -11.012 1.00 0.00 C ATOM 77 O GLU A 5 33.271 8.696 -10.520 1.00 0.00 O ATOM 78 CB GLU A 5 33.021 11.832 -9.597 1.00 0.00 C ATOM 79 CG GLU A 5 33.880 13.034 -9.184 1.00 0.00 C ATOM 80 CD GLU A 5 33.248 13.815 -8.027 1.00 0.00 C ATOM 81 OE1 GLU A 5 32.100 13.560 -7.691 1.00 0.00 O ATOM 82 OE2 GLU A 5 33.933 14.667 -7.485 1.00 0.00 O ATOM 0 H GLU A 5 33.455 12.795 -11.821 1.00 0.00 H new ATOM 0 HA GLU A 5 34.731 10.759 -10.348 1.00 0.00 H new ATOM 0 HB2 GLU A 5 32.049 12.172 -9.955 1.00 0.00 H new ATOM 0 HB3 GLU A 5 32.837 11.190 -8.735 1.00 0.00 H new ATOM 0 HG2 GLU A 5 34.871 12.689 -8.891 1.00 0.00 H new ATOM 0 HG3 GLU A 5 34.014 13.696 -10.039 1.00 0.00 H new ATOM 89 N GLY A 6 31.912 9.916 -11.835 1.00 0.00 N ATOM 90 CA GLY A 6 31.113 8.766 -12.241 1.00 0.00 C ATOM 91 C GLY A 6 30.371 8.157 -11.055 1.00 0.00 C ATOM 92 O GLY A 6 30.225 6.938 -10.967 1.00 0.00 O ATOM 0 H GLY A 6 31.609 10.806 -12.231 1.00 0.00 H new ATOM 0 HA2 GLY A 6 30.396 9.070 -13.003 1.00 0.00 H new ATOM 0 HA3 GLY A 6 31.759 8.014 -12.693 1.00 0.00 H new ATOM 96 N GLU A 7 29.903 9.004 -10.143 1.00 0.00 N ATOM 97 CA GLU A 7 29.194 8.523 -8.962 1.00 0.00 C ATOM 98 C GLU A 7 27.686 8.682 -9.132 1.00 0.00 C ATOM 99 O GLU A 7 27.195 9.769 -9.433 1.00 0.00 O ATOM 100 CB GLU A 7 29.651 9.302 -7.727 1.00 0.00 C ATOM 101 CG GLU A 7 29.043 8.671 -6.468 1.00 0.00 C ATOM 102 CD GLU A 7 29.392 9.464 -5.204 1.00 0.00 C ATOM 103 OE1 GLU A 7 30.058 10.485 -5.300 1.00 0.00 O ATOM 104 OE2 GLU A 7 28.980 9.032 -4.140 1.00 0.00 O ATOM 0 H GLU A 7 30.001 10.018 -10.198 1.00 0.00 H new ATOM 0 HA GLU A 7 29.423 7.465 -8.834 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.739 9.294 -7.661 1.00 0.00 H new ATOM 0 HB3 GLU A 7 29.344 10.345 -7.808 1.00 0.00 H new ATOM 0 HG2 GLU A 7 27.960 8.618 -6.576 1.00 0.00 H new ATOM 0 HG3 GLU A 7 29.403 7.647 -6.365 1.00 0.00 H new ATOM 111 N ILE A 8 26.957 7.586 -8.934 1.00 0.00 N ATOM 112 CA ILE A 8 25.500 7.606 -9.024 1.00 0.00 C ATOM 113 C ILE A 8 24.878 7.336 -7.651 1.00 0.00 C ATOM 114 O ILE A 8 25.537 6.748 -6.792 1.00 0.00 O ATOM 115 CB ILE A 8 25.024 6.547 -10.023 1.00 0.00 C ATOM 116 CG1 ILE A 8 25.523 5.165 -9.589 1.00 0.00 C ATOM 117 CG2 ILE A 8 25.577 6.872 -11.411 1.00 0.00 C ATOM 118 CD1 ILE A 8 24.869 4.089 -10.459 1.00 0.00 C ATOM 0 H ILE A 8 27.352 6.673 -8.710 1.00 0.00 H new ATOM 0 HA ILE A 8 25.186 8.592 -9.366 1.00 0.00 H new ATOM 0 HB ILE A 8 23.934 6.545 -10.053 1.00 0.00 H new ATOM 0 HG12 ILE A 8 26.608 5.113 -9.682 1.00 0.00 H new ATOM 0 HG13 ILE A 8 25.284 4.994 -8.539 1.00 0.00 H new ATOM 0 HG21 ILE A 8 25.239 6.119 -12.123 1.00 0.00 H new ATOM 0 HG22 ILE A 8 25.220 7.853 -11.724 1.00 0.00 H new ATOM 0 HG23 ILE A 8 26.666 6.876 -11.377 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.224 3.106 -10.150 1.00 0.00 H new ATOM 0 HD12 ILE A 8 23.786 4.136 -10.344 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.130 4.257 -11.504 1.00 0.00 H new ATOM 130 N PRO A 9 23.647 7.742 -7.416 1.00 0.00 N ATOM 131 CA PRO A 9 22.977 7.470 -6.108 1.00 0.00 C ATOM 132 C PRO A 9 22.643 5.990 -5.938 1.00 0.00 C ATOM 133 O PRO A 9 21.520 5.562 -6.205 1.00 0.00 O ATOM 134 CB PRO A 9 21.704 8.318 -6.148 1.00 0.00 C ATOM 135 CG PRO A 9 21.407 8.518 -7.594 1.00 0.00 C ATOM 136 CD PRO A 9 22.753 8.500 -8.318 1.00 0.00 C ATOM 0 HA PRO A 9 23.620 7.719 -5.264 1.00 0.00 H new ATOM 0 HB2 PRO A 9 20.880 7.813 -5.644 1.00 0.00 H new ATOM 0 HB3 PRO A 9 21.851 9.272 -5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 9 20.754 7.730 -7.969 1.00 0.00 H new ATOM 0 HG3 PRO A 9 20.891 9.464 -7.757 1.00 0.00 H new ATOM 0 HD2 PRO A 9 22.673 8.020 -9.293 1.00 0.00 H new ATOM 0 HD3 PRO A 9 23.125 9.510 -8.489 1.00 0.00 H new ATOM 144 N PHE A 10 23.627 5.216 -5.493 1.00 0.00 N ATOM 145 CA PHE A 10 23.439 3.782 -5.310 1.00 0.00 C ATOM 146 C PHE A 10 22.443 3.503 -4.181 1.00 0.00 C ATOM 147 O PHE A 10 22.274 4.342 -3.295 1.00 0.00 O ATOM 148 CB PHE A 10 24.776 3.116 -4.985 1.00 0.00 C ATOM 149 CG PHE A 10 25.747 3.119 -6.143 1.00 0.00 C ATOM 150 CD1 PHE A 10 26.637 4.187 -6.309 1.00 0.00 C ATOM 151 CD2 PHE A 10 25.756 2.055 -7.052 1.00 0.00 C ATOM 152 CE1 PHE A 10 27.536 4.190 -7.382 1.00 0.00 C ATOM 153 CE2 PHE A 10 26.654 2.057 -8.125 1.00 0.00 C ATOM 154 CZ PHE A 10 27.545 3.125 -8.291 1.00 0.00 C ATOM 0 H PHE A 10 24.558 5.556 -5.253 1.00 0.00 H new ATOM 0 HA PHE A 10 23.042 3.370 -6.238 1.00 0.00 H new ATOM 0 HB2 PHE A 10 25.232 3.628 -4.137 1.00 0.00 H new ATOM 0 HB3 PHE A 10 24.595 2.087 -4.676 1.00 0.00 H new ATOM 0 HD1 PHE A 10 26.630 5.009 -5.609 1.00 0.00 H new ATOM 0 HD2 PHE A 10 25.069 1.231 -6.925 1.00 0.00 H new ATOM 0 HE1 PHE A 10 28.223 5.014 -7.509 1.00 0.00 H new ATOM 0 HE2 PHE A 10 26.660 1.235 -8.825 1.00 0.00 H new ATOM 0 HZ PHE A 10 28.238 3.127 -9.119 1.00 0.00 H new ATOM 164 N PRO A 11 21.782 2.361 -4.183 1.00 0.00 N ATOM 165 CA PRO A 11 20.811 2.023 -3.098 1.00 0.00 C ATOM 166 C PRO A 11 21.462 2.076 -1.712 1.00 0.00 C ATOM 167 O PRO A 11 22.685 1.991 -1.610 1.00 0.00 O ATOM 168 CB PRO A 11 20.343 0.601 -3.424 1.00 0.00 C ATOM 169 CG PRO A 11 20.633 0.408 -4.873 1.00 0.00 C ATOM 170 CD PRO A 11 21.850 1.275 -5.184 1.00 0.00 C ATOM 0 HA PRO A 11 19.988 2.737 -3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 11 20.871 -0.135 -2.817 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.280 0.481 -3.217 1.00 0.00 H new ATOM 0 HG2 PRO A 11 20.836 -0.640 -5.093 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.779 0.703 -5.483 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.777 0.708 -5.095 1.00 0.00 H new ATOM 0 HD3 PRO A 11 21.812 1.666 -6.201 1.00 0.00 H new ATOM 178 N PRO A 12 20.690 2.200 -0.652 1.00 0.00 N ATOM 179 CA PRO A 12 21.265 2.298 0.725 1.00 0.00 C ATOM 180 C PRO A 12 22.268 1.179 1.006 1.00 0.00 C ATOM 181 O PRO A 12 23.470 1.416 1.095 1.00 0.00 O ATOM 182 CB PRO A 12 20.053 2.216 1.666 1.00 0.00 C ATOM 183 CG PRO A 12 18.898 1.791 0.821 1.00 0.00 C ATOM 184 CD PRO A 12 19.216 2.245 -0.599 1.00 0.00 C ATOM 0 HA PRO A 12 21.827 3.222 0.860 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.231 1.501 2.469 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.858 3.180 2.135 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.763 0.710 0.862 1.00 0.00 H new ATOM 0 HG3 PRO A 12 17.971 2.242 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.767 1.585 -1.342 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.838 3.248 -0.794 1.00 0.00 H new ATOM 192 N THR A 13 21.770 -0.047 1.118 1.00 0.00 N ATOM 193 CA THR A 13 22.630 -1.184 1.447 1.00 0.00 C ATOM 194 C THR A 13 23.779 -1.374 0.450 1.00 0.00 C ATOM 195 O THR A 13 24.784 -2.004 0.780 1.00 0.00 O ATOM 196 CB THR A 13 21.790 -2.463 1.494 1.00 0.00 C ATOM 197 OG1 THR A 13 22.630 -3.567 1.799 1.00 0.00 O ATOM 198 CG2 THR A 13 21.123 -2.689 0.136 1.00 0.00 C ATOM 0 H THR A 13 20.786 -0.281 0.988 1.00 0.00 H new ATOM 0 HA THR A 13 23.076 -0.974 2.419 1.00 0.00 H new ATOM 0 HB THR A 13 21.022 -2.365 2.261 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.094 -4.387 1.831 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.525 -3.600 0.171 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.479 -1.841 -0.099 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.889 -2.787 -0.634 1.00 0.00 H new ATOM 206 N SER A 14 23.679 -0.782 -0.738 1.00 0.00 N ATOM 207 CA SER A 14 24.638 -1.060 -1.802 1.00 0.00 C ATOM 208 C SER A 14 25.894 -0.232 -1.584 1.00 0.00 C ATOM 209 O SER A 14 27.009 -0.753 -1.543 1.00 0.00 O ATOM 210 CB SER A 14 24.029 -0.724 -3.164 1.00 0.00 C ATOM 211 OG SER A 14 22.802 -1.426 -3.312 1.00 0.00 O ATOM 0 H SER A 14 22.950 -0.113 -0.986 1.00 0.00 H new ATOM 0 HA SER A 14 24.892 -2.120 -1.782 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.860 0.350 -3.245 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.718 -1.000 -3.962 1.00 0.00 H new ATOM 0 HG SER A 14 22.648 -1.618 -4.260 1.00 0.00 H new ATOM 217 N ILE A 15 25.692 1.064 -1.400 1.00 0.00 N ATOM 218 CA ILE A 15 26.796 1.955 -1.073 1.00 0.00 C ATOM 219 C ILE A 15 27.376 1.598 0.297 1.00 0.00 C ATOM 220 O ILE A 15 28.585 1.691 0.504 1.00 0.00 O ATOM 221 CB ILE A 15 26.329 3.417 -1.105 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.526 4.339 -0.864 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.265 3.667 -0.032 1.00 0.00 C ATOM 224 CD1 ILE A 15 27.155 5.771 -1.254 1.00 0.00 C ATOM 0 H ILE A 15 24.782 1.520 -1.471 1.00 0.00 H new ATOM 0 HA ILE A 15 27.581 1.832 -1.819 1.00 0.00 H new ATOM 0 HB ILE A 15 25.893 3.624 -2.082 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.822 4.302 0.184 1.00 0.00 H new ATOM 0 HG13 ILE A 15 28.382 4.002 -1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.947 4.709 -0.071 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.407 3.019 -0.212 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.683 3.452 0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 15 28.008 6.427 -1.082 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.880 5.801 -2.308 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.312 6.106 -0.650 1.00 0.00 H new ATOM 236 N LEU A 16 26.520 1.152 1.219 1.00 0.00 N ATOM 237 CA LEU A 16 26.994 0.720 2.529 1.00 0.00 C ATOM 238 C LEU A 16 27.905 -0.500 2.383 1.00 0.00 C ATOM 239 O LEU A 16 28.934 -0.600 3.049 1.00 0.00 O ATOM 240 CB LEU A 16 25.793 0.395 3.437 1.00 0.00 C ATOM 241 CG LEU A 16 25.417 1.583 4.341 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.540 1.852 5.347 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.158 2.851 3.517 1.00 0.00 C ATOM 0 H LEU A 16 25.511 1.082 1.084 1.00 0.00 H new ATOM 0 HA LEU A 16 27.569 1.525 2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 16 24.936 0.122 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.030 -0.471 4.055 1.00 0.00 H new ATOM 0 HG LEU A 16 24.501 1.322 4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 16 26.265 2.694 5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 16 26.695 0.967 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 16 27.460 2.087 4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 16 24.895 3.671 4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.057 3.112 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.338 2.672 2.822 1.00 0.00 H new ATOM 255 N LEU A 17 27.545 -1.411 1.482 1.00 0.00 N ATOM 256 CA LEU A 17 28.314 -2.639 1.306 1.00 0.00 C ATOM 257 C LEU A 17 29.716 -2.313 0.802 1.00 0.00 C ATOM 258 O LEU A 17 30.714 -2.827 1.310 1.00 0.00 O ATOM 259 CB LEU A 17 27.606 -3.562 0.310 1.00 0.00 C ATOM 260 CG LEU A 17 28.245 -4.955 0.345 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.216 -6.004 -0.086 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.440 -5.003 -0.609 1.00 0.00 C ATOM 0 H LEU A 17 26.735 -1.324 0.869 1.00 0.00 H new ATOM 0 HA LEU A 17 28.392 -3.145 2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.546 -3.632 0.556 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.673 -3.147 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 17 28.582 -5.165 1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.673 -6.993 -0.060 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.365 -5.979 0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.877 -5.787 -1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.890 -5.996 -0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.105 -4.787 -1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.178 -4.261 -0.305 1.00 0.00 H new ATOM 274 N LEU A 18 29.782 -1.428 -0.183 1.00 0.00 N ATOM 275 CA LEU A 18 31.064 -1.008 -0.732 1.00 0.00 C ATOM 276 C LEU A 18 31.911 -0.365 0.361 1.00 0.00 C ATOM 277 O LEU A 18 33.103 -0.644 0.481 1.00 0.00 O ATOM 278 CB LEU A 18 30.848 -0.012 -1.872 1.00 0.00 C ATOM 279 CG LEU A 18 32.190 0.320 -2.528 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.683 -0.891 -3.321 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.011 1.509 -3.476 1.00 0.00 C ATOM 0 H LEU A 18 28.969 -0.990 -0.616 1.00 0.00 H new ATOM 0 HA LEU A 18 31.584 -1.884 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.165 -0.432 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.384 0.897 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 18 32.919 0.572 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.639 -0.655 -3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.808 -1.740 -2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.954 -1.142 -4.092 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.966 1.748 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.283 1.254 -4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.657 2.373 -2.913 1.00 0.00 H new ATOM 293 N LEU A 19 31.279 0.468 1.182 1.00 0.00 N ATOM 294 CA LEU A 19 31.983 1.117 2.281 1.00 0.00 C ATOM 295 C LEU A 19 32.603 0.072 3.206 1.00 0.00 C ATOM 296 O LEU A 19 33.737 0.225 3.657 1.00 0.00 O ATOM 297 CB LEU A 19 31.013 1.996 3.074 1.00 0.00 C ATOM 298 CG LEU A 19 31.781 2.782 4.138 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.633 3.858 3.463 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.786 3.446 5.094 1.00 0.00 C ATOM 0 H LEU A 19 30.290 0.708 1.108 1.00 0.00 H new ATOM 0 HA LEU A 19 32.778 1.738 1.867 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.497 2.683 2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.249 1.378 3.546 1.00 0.00 H new ATOM 0 HG LEU A 19 32.428 2.104 4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.180 4.418 4.222 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.340 3.387 2.780 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.987 4.537 2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.330 4.007 5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.141 4.124 4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.177 2.680 5.575 1.00 0.00 H new ATOM 312 N ALA A 20 31.870 -1.008 3.455 1.00 0.00 N ATOM 313 CA ALA A 20 32.343 -2.041 4.368 1.00 0.00 C ATOM 314 C ALA A 20 33.634 -2.666 3.850 1.00 0.00 C ATOM 315 O ALA A 20 34.610 -2.812 4.589 1.00 0.00 O ATOM 316 CB ALA A 20 31.276 -3.127 4.526 1.00 0.00 C ATOM 0 H ALA A 20 30.955 -1.190 3.042 1.00 0.00 H new ATOM 0 HA ALA A 20 32.539 -1.580 5.336 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.637 -3.895 5.210 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.363 -2.685 4.926 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.066 -3.575 3.555 1.00 0.00 H new ATOM 322 N CYS A 21 33.649 -3.000 2.565 1.00 0.00 N ATOM 323 CA CYS A 21 34.813 -3.648 1.972 1.00 0.00 C ATOM 324 C CYS A 21 36.040 -2.749 2.083 1.00 0.00 C ATOM 325 O CYS A 21 37.103 -3.179 2.529 1.00 0.00 O ATOM 326 CB CYS A 21 34.541 -3.964 0.500 1.00 0.00 C ATOM 327 SG CYS A 21 33.199 -5.174 0.381 1.00 0.00 S ATOM 0 H CYS A 21 32.877 -2.835 1.919 1.00 0.00 H new ATOM 0 HA CYS A 21 35.005 -4.575 2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.272 -3.053 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.442 -4.357 0.029 1.00 0.00 H new ATOM 0 HG CYS A 21 32.077 -4.613 0.722 1.00 0.00 H new ATOM 333 N ILE A 22 35.873 -1.486 1.712 1.00 0.00 N ATOM 334 CA ILE A 22 36.992 -0.550 1.716 1.00 0.00 C ATOM 335 C ILE A 22 37.584 -0.443 3.120 1.00 0.00 C ATOM 336 O ILE A 22 38.801 -0.458 3.291 1.00 0.00 O ATOM 337 CB ILE A 22 36.524 0.827 1.225 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.956 0.690 -0.190 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.701 1.808 1.189 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.280 1.999 -0.600 1.00 0.00 C ATOM 0 H ILE A 22 34.984 -1.088 1.408 1.00 0.00 H new ATOM 0 HA ILE A 22 37.765 -0.918 1.042 1.00 0.00 H new ATOM 0 HB ILE A 22 35.762 1.203 1.907 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.754 0.446 -0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.238 -0.129 -0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.354 2.780 0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.119 1.911 2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.468 1.431 0.512 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.876 1.900 -1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.471 2.224 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.011 2.808 -0.580 1.00 0.00 H new ATOM 352 N PHE A 23 36.718 -0.363 4.123 1.00 0.00 N ATOM 353 CA PHE A 23 37.175 -0.199 5.499 1.00 0.00 C ATOM 354 C PHE A 23 38.073 -1.361 5.905 1.00 0.00 C ATOM 355 O PHE A 23 39.150 -1.163 6.467 1.00 0.00 O ATOM 356 CB PHE A 23 35.974 -0.123 6.442 1.00 0.00 C ATOM 357 CG PHE A 23 36.353 0.182 7.872 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.525 1.510 8.282 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.531 -0.862 8.788 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.876 1.794 9.608 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.881 -0.578 10.113 1.00 0.00 C ATOM 362 CZ PHE A 23 37.054 0.750 10.522 1.00 0.00 C ATOM 0 H PHE A 23 35.705 -0.408 4.012 1.00 0.00 H new ATOM 0 HA PHE A 23 37.746 0.727 5.566 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.288 0.645 6.084 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.436 -1.071 6.411 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.387 2.315 7.576 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.398 -1.886 8.472 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.009 2.818 9.924 1.00 0.00 H new ATOM 0 HE2 PHE A 23 37.018 -1.383 10.820 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.325 0.969 11.544 1.00 0.00 H new ATOM 372 N LEU A 24 37.635 -2.575 5.594 1.00 0.00 N ATOM 373 CA LEU A 24 38.380 -3.766 5.986 1.00 0.00 C ATOM 374 C LEU A 24 39.782 -3.734 5.382 1.00 0.00 C ATOM 375 O LEU A 24 40.767 -4.035 6.055 1.00 0.00 O ATOM 376 CB LEU A 24 37.636 -5.022 5.507 1.00 0.00 C ATOM 377 CG LEU A 24 37.892 -6.235 6.421 1.00 0.00 C ATOM 378 CD1 LEU A 24 39.391 -6.510 6.577 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.272 -5.988 7.799 1.00 0.00 C ATOM 0 H LEU A 24 36.776 -2.761 5.076 1.00 0.00 H new ATOM 0 HA LEU A 24 38.466 -3.788 7.072 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.566 -4.816 5.470 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.949 -5.262 4.491 1.00 0.00 H new ATOM 0 HG LEU A 24 37.430 -7.107 5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 24 39.537 -7.372 7.228 1.00 0.00 H new ATOM 0 HD12 LEU A 24 39.827 -6.716 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 24 39.877 -5.638 7.015 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.457 -6.850 8.441 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.720 -5.100 8.246 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.198 -5.838 7.693 1.00 0.00 H new ATOM 391 N ILE A 25 39.868 -3.348 4.115 1.00 0.00 N ATOM 392 CA ILE A 25 41.156 -3.307 3.430 1.00 0.00 C ATOM 393 C ILE A 25 42.089 -2.301 4.105 1.00 0.00 C ATOM 394 O ILE A 25 43.245 -2.609 4.389 1.00 0.00 O ATOM 395 CB ILE A 25 40.954 -2.939 1.953 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.028 -3.965 1.297 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.298 -2.946 1.215 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.666 -3.499 -0.115 1.00 0.00 C ATOM 0 H ILE A 25 39.072 -3.062 3.545 1.00 0.00 H new ATOM 0 HA ILE A 25 41.615 -4.294 3.488 1.00 0.00 H new ATOM 0 HB ILE A 25 40.515 -1.943 1.897 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.518 -4.938 1.256 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.124 -4.088 1.893 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.140 -2.683 0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.969 -2.220 1.674 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.742 -3.940 1.277 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.006 -4.231 -0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.159 -2.535 -0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.574 -3.399 -0.709 1.00 0.00 H new ATOM 410 N LYS A 26 41.574 -1.110 4.384 1.00 0.00 N ATOM 411 CA LYS A 26 42.408 -0.033 4.907 1.00 0.00 C ATOM 412 C LYS A 26 43.031 -0.409 6.247 1.00 0.00 C ATOM 413 O LYS A 26 44.215 -0.161 6.478 1.00 0.00 O ATOM 414 CB LYS A 26 41.574 1.238 5.070 1.00 0.00 C ATOM 415 CG LYS A 26 41.132 1.740 3.694 1.00 0.00 C ATOM 416 CD LYS A 26 40.181 2.926 3.863 1.00 0.00 C ATOM 417 CE LYS A 26 40.952 4.127 4.412 1.00 0.00 C ATOM 418 NZ LYS A 26 40.161 5.371 4.186 1.00 0.00 N ATOM 0 H LYS A 26 40.592 -0.866 4.259 1.00 0.00 H new ATOM 0 HA LYS A 26 43.214 0.141 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.702 1.036 5.692 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.157 2.006 5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.001 2.038 3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.637 0.939 3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 26 39.726 3.180 2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.370 2.661 4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.144 3.994 5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.922 4.206 3.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.685 6.188 4.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.000 5.499 3.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 39.246 5.294 4.674 1.00 0.00 H new ATOM 432 N ILE A 27 42.233 -1.008 7.127 1.00 0.00 N ATOM 433 CA ILE A 27 42.724 -1.362 8.457 1.00 0.00 C ATOM 434 C ILE A 27 43.734 -2.506 8.399 1.00 0.00 C ATOM 435 O ILE A 27 44.690 -2.530 9.174 1.00 0.00 O ATOM 436 CB ILE A 27 41.556 -1.704 9.390 1.00 0.00 C ATOM 437 CG1 ILE A 27 42.083 -1.898 10.815 1.00 0.00 C ATOM 438 CG2 ILE A 27 40.843 -2.977 8.930 1.00 0.00 C ATOM 439 CD1 ILE A 27 42.523 -0.549 11.386 1.00 0.00 C ATOM 0 H ILE A 27 41.260 -1.255 6.949 1.00 0.00 H new ATOM 0 HA ILE A 27 43.243 -0.493 8.861 1.00 0.00 H new ATOM 0 HB ILE A 27 40.841 -0.882 9.366 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.308 -2.335 11.444 1.00 0.00 H new ATOM 0 HG13 ILE A 27 42.922 -2.594 10.812 1.00 0.00 H new ATOM 0 HG21 ILE A 27 40.019 -3.198 9.608 1.00 0.00 H new ATOM 0 HG22 ILE A 27 40.455 -2.832 7.922 1.00 0.00 H new ATOM 0 HG23 ILE A 27 41.547 -3.809 8.932 1.00 0.00 H new ATOM 0 HD11 ILE A 27 42.898 -0.688 12.400 1.00 0.00 H new ATOM 0 HD12 ILE A 27 43.312 -0.130 10.762 1.00 0.00 H new ATOM 0 HD13 ILE A 27 41.673 0.133 11.404 1.00 0.00 H new ATOM 451 N LEU A 28 43.527 -3.453 7.486 1.00 0.00 N ATOM 452 CA LEU A 28 44.473 -4.552 7.317 1.00 0.00 C ATOM 453 C LEU A 28 45.839 -4.026 6.882 1.00 0.00 C ATOM 454 O LEU A 28 46.876 -4.499 7.350 1.00 0.00 O ATOM 455 CB LEU A 28 43.944 -5.536 6.270 1.00 0.00 C ATOM 456 CG LEU A 28 44.861 -6.759 6.203 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.700 -7.589 7.478 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.484 -7.612 4.990 1.00 0.00 C ATOM 0 H LEU A 28 42.723 -3.482 6.859 1.00 0.00 H new ATOM 0 HA LEU A 28 44.584 -5.062 8.274 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.930 -5.843 6.525 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.895 -5.052 5.294 1.00 0.00 H new ATOM 0 HG LEU A 28 45.897 -6.432 6.111 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.353 -8.460 7.430 1.00 0.00 H new ATOM 0 HD12 LEU A 28 44.967 -6.982 8.343 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.665 -7.917 7.570 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.137 -8.484 4.941 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.448 -7.939 5.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.598 -7.022 4.081 1.00 0.00 H new ATOM 470 N ALA A 29 45.830 -3.046 5.986 1.00 0.00 N ATOM 471 CA ALA A 29 47.067 -2.439 5.500 1.00 0.00 C ATOM 472 C ALA A 29 47.886 -1.809 6.630 1.00 0.00 C ATOM 473 O ALA A 29 49.106 -1.696 6.520 1.00 0.00 O ATOM 474 CB ALA A 29 46.741 -1.368 4.457 1.00 0.00 C ATOM 0 H ALA A 29 44.980 -2.653 5.580 1.00 0.00 H new ATOM 0 HA ALA A 29 47.666 -3.234 5.056 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.666 -0.917 4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.210 -1.824 3.621 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.115 -0.599 4.909 1.00 0.00 H new ATOM 480 N ALA A 30 47.226 -1.401 7.714 1.00 0.00 N ATOM 481 CA ALA A 30 47.922 -0.752 8.823 1.00 0.00 C ATOM 482 C ALA A 30 49.066 -1.624 9.334 1.00 0.00 C ATOM 483 O ALA A 30 50.147 -1.125 9.649 1.00 0.00 O ATOM 484 CB ALA A 30 46.939 -0.479 9.964 1.00 0.00 C ATOM 0 H ALA A 30 46.220 -1.507 7.847 1.00 0.00 H new ATOM 0 HA ALA A 30 48.337 0.189 8.462 1.00 0.00 H new ATOM 0 HB1 ALA A 30 47.463 0.005 10.788 1.00 0.00 H new ATOM 0 HB2 ALA A 30 46.141 0.173 9.609 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.511 -1.420 10.309 1.00 0.00 H new ATOM 490 N SER A 31 48.837 -2.933 9.388 1.00 0.00 N ATOM 491 CA SER A 31 49.883 -3.861 9.809 1.00 0.00 C ATOM 492 C SER A 31 51.114 -3.717 8.916 1.00 0.00 C ATOM 493 O SER A 31 52.248 -3.714 9.396 1.00 0.00 O ATOM 494 CB SER A 31 49.366 -5.297 9.742 1.00 0.00 C ATOM 495 OG SER A 31 50.329 -6.168 10.320 1.00 0.00 O ATOM 0 H SER A 31 47.948 -3.372 9.149 1.00 0.00 H new ATOM 0 HA SER A 31 50.162 -3.625 10.836 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.418 -5.380 10.273 1.00 0.00 H new ATOM 0 HB3 SER A 31 49.177 -5.580 8.707 1.00 0.00 H new ATOM 0 HG SER A 31 50.001 -7.091 10.281 1.00 0.00 H new ATOM 501 N ALA A 32 50.883 -3.559 7.616 1.00 0.00 N ATOM 502 CA ALA A 32 51.981 -3.396 6.674 1.00 0.00 C ATOM 503 C ALA A 32 52.780 -2.137 6.996 1.00 0.00 C ATOM 504 O ALA A 32 54.009 -2.148 6.965 1.00 0.00 O ATOM 505 CB ALA A 32 51.435 -3.304 5.247 1.00 0.00 C ATOM 0 H ALA A 32 49.954 -3.541 7.196 1.00 0.00 H new ATOM 0 HA ALA A 32 52.638 -4.262 6.757 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.262 -3.182 4.548 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.889 -4.216 5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 32 50.765 -2.448 5.168 1.00 0.00 H new ATOM 511 N LEU A 33 52.079 -1.056 7.328 1.00 0.00 N ATOM 512 CA LEU A 33 52.746 0.208 7.628 1.00 0.00 C ATOM 513 C LEU A 33 53.698 0.051 8.811 1.00 0.00 C ATOM 514 O LEU A 33 54.800 0.598 8.808 1.00 0.00 O ATOM 515 CB LEU A 33 51.703 1.282 7.945 1.00 0.00 C ATOM 516 CG LEU A 33 52.391 2.638 8.113 1.00 0.00 C ATOM 517 CD1 LEU A 33 52.887 3.133 6.753 1.00 0.00 C ATOM 518 CD2 LEU A 33 51.392 3.646 8.686 1.00 0.00 C ATOM 0 H LEU A 33 51.062 -1.029 7.396 1.00 0.00 H new ATOM 0 HA LEU A 33 53.325 0.508 6.754 1.00 0.00 H new ATOM 0 HB2 LEU A 33 50.966 1.334 7.143 1.00 0.00 H new ATOM 0 HB3 LEU A 33 51.165 1.022 8.856 1.00 0.00 H new ATOM 0 HG LEU A 33 53.237 2.534 8.792 1.00 0.00 H new ATOM 0 HD11 LEU A 33 53.377 4.099 6.874 1.00 0.00 H new ATOM 0 HD12 LEU A 33 53.597 2.415 6.341 1.00 0.00 H new ATOM 0 HD13 LEU A 33 52.041 3.238 6.073 1.00 0.00 H new ATOM 0 HD21 LEU A 33 51.880 4.613 8.807 1.00 0.00 H new ATOM 0 HD22 LEU A 33 50.547 3.748 8.005 1.00 0.00 H new ATOM 0 HD23 LEU A 33 51.037 3.295 9.655 1.00 0.00 H new ATOM 530 N TRP A 34 53.265 -0.699 9.819 1.00 0.00 N ATOM 531 CA TRP A 34 54.086 -0.919 11.005 1.00 0.00 C ATOM 532 C TRP A 34 55.373 -1.655 10.645 1.00 0.00 C ATOM 533 O TRP A 34 56.456 -1.297 11.109 1.00 0.00 O ATOM 534 CB TRP A 34 53.302 -1.733 12.036 1.00 0.00 C ATOM 535 CG TRP A 34 53.996 -1.847 13.356 1.00 0.00 C ATOM 536 CD1 TRP A 34 54.054 -0.870 14.290 1.00 0.00 C ATOM 537 CD2 TRP A 34 54.727 -2.983 13.906 1.00 0.00 C ATOM 538 NE1 TRP A 34 54.774 -1.331 15.376 1.00 0.00 N ATOM 539 CE2 TRP A 34 55.210 -2.627 15.189 1.00 0.00 C ATOM 540 CE3 TRP A 34 55.014 -4.271 13.422 1.00 0.00 C ATOM 541 CZ2 TRP A 34 55.953 -3.522 15.963 1.00 0.00 C ATOM 542 CZ3 TRP A 34 55.760 -5.171 14.197 1.00 0.00 C ATOM 543 CH2 TRP A 34 56.229 -4.799 15.465 1.00 0.00 C ATOM 0 H TRP A 34 52.356 -1.162 9.839 1.00 0.00 H new ATOM 0 HA TRP A 34 54.346 0.052 11.426 1.00 0.00 H new ATOM 0 HB2 TRP A 34 52.326 -1.272 12.186 1.00 0.00 H new ATOM 0 HB3 TRP A 34 53.125 -2.733 11.640 1.00 0.00 H new ATOM 0 HD1 TRP A 34 53.610 0.111 14.201 1.00 0.00 H new ATOM 0 HE1 TRP A 34 54.960 -0.780 16.214 1.00 0.00 H new ATOM 0 HE3 TRP A 34 54.658 -4.570 12.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 56.312 -3.230 16.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 55.975 -6.158 13.814 1.00 0.00 H new ATOM 0 HH2 TRP A 34 56.802 -5.498 16.056 1.00 0.00 H new ATOM 554 N ALA A 35 55.247 -2.685 9.814 1.00 0.00 N ATOM 555 CA ALA A 35 56.409 -3.465 9.399 1.00 0.00 C ATOM 556 C ALA A 35 57.410 -2.591 8.646 1.00 0.00 C ATOM 557 O ALA A 35 58.620 -2.715 8.831 1.00 0.00 O ATOM 558 CB ALA A 35 55.966 -4.623 8.502 1.00 0.00 C ATOM 0 H ALA A 35 54.361 -2.997 9.417 1.00 0.00 H new ATOM 0 HA ALA A 35 56.893 -3.858 10.293 1.00 0.00 H new ATOM 0 HB1 ALA A 35 56.838 -5.201 8.196 1.00 0.00 H new ATOM 0 HB2 ALA A 35 55.279 -5.267 9.051 1.00 0.00 H new ATOM 0 HB3 ALA A 35 55.465 -4.228 7.619 1.00 0.00 H new ATOM 564 N ALA A 36 56.894 -1.708 7.799 1.00 0.00 N ATOM 565 CA ALA A 36 57.742 -0.790 7.042 1.00 0.00 C ATOM 566 C ALA A 36 58.540 0.137 7.962 1.00 0.00 C ATOM 567 O ALA A 36 59.637 0.567 7.611 1.00 0.00 O ATOM 568 CB ALA A 36 56.880 0.050 6.099 1.00 0.00 C ATOM 0 H ALA A 36 55.895 -1.607 7.618 1.00 0.00 H new ATOM 0 HA ALA A 36 58.451 -1.389 6.470 1.00 0.00 H new ATOM 0 HB1 ALA A 36 57.516 0.733 5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 36 56.351 -0.606 5.408 1.00 0.00 H new ATOM 0 HB3 ALA A 36 56.157 0.623 6.680 1.00 0.00 H new ATOM 574 N ALA A 37 57.988 0.449 9.133 1.00 0.00 N ATOM 575 CA ALA A 37 58.659 1.345 10.071 1.00 0.00 C ATOM 576 C ALA A 37 60.061 0.848 10.421 1.00 0.00 C ATOM 577 O ALA A 37 60.965 1.649 10.659 1.00 0.00 O ATOM 578 CB ALA A 37 57.829 1.469 11.350 1.00 0.00 C ATOM 0 H ALA A 37 57.085 0.098 9.453 1.00 0.00 H new ATOM 0 HA ALA A 37 58.755 2.319 9.591 1.00 0.00 H new ATOM 0 HB1 ALA A 37 58.333 2.138 12.047 1.00 0.00 H new ATOM 0 HB2 ALA A 37 56.845 1.871 11.108 1.00 0.00 H new ATOM 0 HB3 ALA A 37 57.717 0.486 11.808 1.00 0.00 H new ATOM 584 N TRP A 38 60.246 -0.470 10.453 1.00 0.00 N ATOM 585 CA TRP A 38 61.546 -1.045 10.787 1.00 0.00 C ATOM 586 C TRP A 38 62.650 -0.488 9.889 1.00 0.00 C ATOM 587 O TRP A 38 63.778 -0.284 10.336 1.00 0.00 O ATOM 588 CB TRP A 38 61.496 -2.567 10.647 1.00 0.00 C ATOM 589 CG TRP A 38 60.727 -3.240 11.738 1.00 0.00 C ATOM 590 CD1 TRP A 38 59.480 -3.750 11.611 1.00 0.00 C ATOM 591 CD2 TRP A 38 61.131 -3.488 13.117 1.00 0.00 C ATOM 592 NE1 TRP A 38 59.093 -4.294 12.822 1.00 0.00 N ATOM 593 CE2 TRP A 38 60.075 -4.157 13.782 1.00 0.00 C ATOM 594 CE3 TRP A 38 62.297 -3.200 13.847 1.00 0.00 C ATOM 595 CZ2 TRP A 38 60.176 -4.527 15.125 1.00 0.00 C ATOM 596 CZ3 TRP A 38 62.401 -3.570 15.196 1.00 0.00 C ATOM 597 CH2 TRP A 38 61.344 -4.232 15.835 1.00 0.00 C ATOM 0 H TRP A 38 59.517 -1.155 10.253 1.00 0.00 H new ATOM 0 HA TRP A 38 61.774 -0.776 11.818 1.00 0.00 H new ATOM 0 HB2 TRP A 38 61.047 -2.821 9.687 1.00 0.00 H new ATOM 0 HB3 TRP A 38 62.514 -2.957 10.637 1.00 0.00 H new ATOM 0 HD1 TRP A 38 58.884 -3.735 10.710 1.00 0.00 H new ATOM 0 HE1 TRP A 38 58.191 -4.742 12.986 1.00 0.00 H new ATOM 0 HE3 TRP A 38 63.119 -2.690 13.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 59.358 -5.037 15.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 63.302 -3.343 15.746 1.00 0.00 H new ATOM 0 HH2 TRP A 38 61.431 -4.514 16.874 1.00 0.00 H new ATOM 608 N HIS A 39 62.323 -0.241 8.622 1.00 0.00 N ATOM 609 CA HIS A 39 63.293 0.297 7.672 1.00 0.00 C ATOM 610 C HIS A 39 62.848 1.669 7.175 1.00 0.00 C ATOM 611 O HIS A 39 61.660 1.905 6.958 1.00 0.00 O ATOM 612 CB HIS A 39 63.443 -0.653 6.483 1.00 0.00 C ATOM 613 CG HIS A 39 64.536 -0.251 5.531 1.00 0.00 C ATOM 614 ND1 HIS A 39 64.507 0.168 4.223 1.00 0.00 N flip ATOM 615 CD2 HIS A 39 65.872 -0.255 5.897 1.00 0.00 C flip ATOM 616 CE1 HIS A 39 65.804 0.421 3.785 1.00 0.00 C flip ATOM 617 NE2 HIS A 39 66.586 0.151 4.832 1.00 0.00 N flip ATOM 0 H HIS A 39 61.395 -0.405 8.231 1.00 0.00 H new ATOM 0 HA HIS A 39 64.253 0.398 8.179 1.00 0.00 H new ATOM 0 HB2 HIS A 39 63.646 -1.658 6.854 1.00 0.00 H new ATOM 0 HB3 HIS A 39 62.498 -0.698 5.942 1.00 0.00 H new ATOM 0 HD2 HIS A 39 66.268 -0.534 6.862 1.00 0.00 H new ATOM 0 HE1 HIS A 39 66.111 0.763 2.808 1.00 0.00 H new ATOM 0 HE2 HIS A 39 67.602 0.242 4.825 1.00 0.00 H new ATOM 625 N GLY A 40 63.808 2.571 6.999 1.00 0.00 N ATOM 626 CA GLY A 40 63.500 3.926 6.558 1.00 0.00 C ATOM 627 C GLY A 40 63.426 4.012 5.037 1.00 0.00 C ATOM 628 O GLY A 40 64.240 4.685 4.406 1.00 0.00 O ATOM 0 H GLY A 40 64.800 2.390 7.154 1.00 0.00 H new ATOM 0 HA2 GLY A 40 62.550 4.244 6.989 1.00 0.00 H new ATOM 0 HA3 GLY A 40 64.262 4.612 6.926 1.00 0.00 H new ATOM 632 N GLN A 41 62.446 3.328 4.454 1.00 0.00 N ATOM 633 CA GLN A 41 62.267 3.355 3.006 1.00 0.00 C ATOM 634 C GLN A 41 62.048 4.782 2.506 1.00 0.00 C ATOM 635 O GLN A 41 62.528 5.152 1.435 1.00 0.00 O ATOM 636 CB GLN A 41 61.068 2.490 2.613 1.00 0.00 C ATOM 637 CG GLN A 41 61.359 1.025 2.948 1.00 0.00 C ATOM 638 CD GLN A 41 60.141 0.154 2.650 1.00 0.00 C ATOM 639 OE1 GLN A 41 59.022 0.656 2.527 1.00 0.00 O ATOM 640 NE2 GLN A 41 60.294 -1.136 2.524 1.00 0.00 N ATOM 0 H GLN A 41 61.769 2.753 4.956 1.00 0.00 H new ATOM 0 HA GLN A 41 63.173 2.961 2.546 1.00 0.00 H new ATOM 0 HB2 GLN A 41 60.176 2.824 3.143 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.864 2.596 1.548 1.00 0.00 H new ATOM 0 HG2 GLN A 41 62.213 0.676 2.368 1.00 0.00 H new ATOM 0 HG3 GLN A 41 61.630 0.934 4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 41 61.220 -1.552 2.626 1.00 0.00 H new ATOM 0 HE22 GLN A 41 59.488 -1.728 2.324 1.00 0.00 H new ATOM 649 N LYS A 42 61.323 5.581 3.284 1.00 0.00 N ATOM 650 CA LYS A 42 61.051 6.962 2.906 1.00 0.00 C ATOM 651 C LYS A 42 60.362 7.016 1.533 1.00 0.00 C ATOM 652 O LYS A 42 60.962 7.461 0.551 1.00 0.00 O ATOM 653 CB LYS A 42 62.359 7.760 2.891 1.00 0.00 C ATOM 654 CG LYS A 42 62.066 9.246 2.649 1.00 0.00 C ATOM 655 CD LYS A 42 61.429 9.888 3.896 1.00 0.00 C ATOM 656 CE LYS A 42 59.902 9.967 3.756 1.00 0.00 C ATOM 657 NZ LYS A 42 59.521 11.325 3.275 1.00 0.00 N ATOM 0 H LYS A 42 60.916 5.297 4.175 1.00 0.00 H new ATOM 0 HA LYS A 42 60.378 7.408 3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 42 62.882 7.634 3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 42 63.018 7.379 2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 42 62.990 9.767 2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 42 61.396 9.355 1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 42 61.687 9.306 4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 42 61.836 10.888 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 42 59.550 9.209 3.057 1.00 0.00 H new ATOM 0 HE3 LYS A 42 59.426 9.762 4.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 58.487 11.382 3.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 59.845 12.039 3.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 59.965 11.503 2.351 1.00 0.00 H new ATOM 671 N PRO A 43 59.128 6.559 1.430 1.00 0.00 N ATOM 672 CA PRO A 43 58.393 6.590 0.127 1.00 0.00 C ATOM 673 C PRO A 43 58.457 7.964 -0.533 1.00 0.00 C ATOM 674 O PRO A 43 58.483 8.989 0.146 1.00 0.00 O ATOM 675 CB PRO A 43 56.952 6.233 0.496 1.00 0.00 C ATOM 676 CG PRO A 43 57.052 5.445 1.756 1.00 0.00 C ATOM 677 CD PRO A 43 58.287 5.963 2.492 1.00 0.00 C ATOM 0 HA PRO A 43 58.829 5.901 -0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 43 56.349 7.130 0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.476 5.652 -0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 43 56.156 5.570 2.364 1.00 0.00 H new ATOM 0 HG3 PRO A 43 57.146 4.380 1.542 1.00 0.00 H new ATOM 0 HD2 PRO A 43 58.018 6.702 3.247 1.00 0.00 H new ATOM 0 HD3 PRO A 43 58.810 5.157 3.007 1.00 0.00 H new ATOM 685 N GLY A 44 58.480 7.975 -1.862 1.00 0.00 N ATOM 686 CA GLY A 44 58.535 9.228 -2.605 1.00 0.00 C ATOM 687 C GLY A 44 59.971 9.721 -2.742 1.00 0.00 C ATOM 688 O GLY A 44 60.919 8.974 -2.496 1.00 0.00 O ATOM 0 H GLY A 44 58.462 7.137 -2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 44 58.099 9.087 -3.594 1.00 0.00 H new ATOM 0 HA3 GLY A 44 57.935 9.983 -2.097 1.00 0.00 H new ATOM 692 N THR A 45 60.124 10.981 -3.135 1.00 0.00 N ATOM 693 CA THR A 45 61.451 11.563 -3.301 1.00 0.00 C ATOM 694 C THR A 45 62.037 11.952 -1.948 1.00 0.00 C ATOM 695 O THR A 45 61.341 12.505 -1.095 1.00 0.00 O ATOM 696 CB THR A 45 61.370 12.799 -4.200 1.00 0.00 C ATOM 697 OG1 THR A 45 60.730 12.452 -5.419 1.00 0.00 O ATOM 698 CG2 THR A 45 62.780 13.316 -4.492 1.00 0.00 C ATOM 0 H THR A 45 59.352 11.615 -3.343 1.00 0.00 H new ATOM 0 HA THR A 45 62.099 10.819 -3.765 1.00 0.00 H new ATOM 0 HB THR A 45 60.798 13.578 -3.696 1.00 0.00 H new ATOM 0 HG1 THR A 45 60.675 13.242 -5.996 1.00 0.00 H new ATOM 0 HG21 THR A 45 62.720 14.196 -5.132 1.00 0.00 H new ATOM 0 HG22 THR A 45 63.271 13.581 -3.556 1.00 0.00 H new ATOM 0 HG23 THR A 45 63.355 12.539 -4.996 1.00 0.00 H new ATOM 706 N HIS A 46 63.320 11.661 -1.757 1.00 0.00 N ATOM 707 CA HIS A 46 63.988 11.984 -0.503 1.00 0.00 C ATOM 708 C HIS A 46 63.974 13.490 -0.262 1.00 0.00 C ATOM 709 O HIS A 46 63.741 14.220 -1.211 1.00 0.00 O ATOM 710 CB HIS A 46 65.433 11.485 -0.536 1.00 0.00 C ATOM 711 CG HIS A 46 66.164 11.678 0.765 1.00 0.00 C ATOM 712 ND1 HIS A 46 65.810 10.997 1.919 1.00 0.00 N ATOM 713 CD2 HIS A 46 67.232 12.471 1.109 1.00 0.00 C ATOM 714 CE1 HIS A 46 66.650 11.389 2.893 1.00 0.00 C ATOM 715 NE2 HIS A 46 67.536 12.286 2.455 1.00 0.00 N ATOM 716 OXT HIS A 46 64.197 13.892 0.869 1.00 0.00 O ATOM 0 H HIS A 46 63.914 11.205 -2.450 1.00 0.00 H new ATOM 0 HA HIS A 46 63.453 11.491 0.309 1.00 0.00 H new ATOM 0 HB2 HIS A 46 65.438 10.426 -0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 46 65.971 12.007 -1.327 1.00 0.00 H new ATOM 0 HD2 HIS A 46 67.755 13.136 0.438 1.00 0.00 H new ATOM 0 HE1 HIS A 46 66.612 11.022 3.908 1.00 0.00 H new ATOM 0 HE2 HIS A 46 68.276 12.739 2.991 1.00 0.00 H new TER 724 HIS A 46