USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 138:sc= 0.00743 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0566 X(o=-0.057,f=-0.11) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.0819 F(o=-1.8,f=-0.082) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 77:sc= 1.24 USER MOD Single : A 12 GLN : amide:sc= -0.688 X(o=-0.69,f=-0.85) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0206 F(o=-1,f=-0.021) USER MOD Single : A 15 HIS : no HD1:sc= -0.0653 X(o=-0.065,f=-0.25) USER MOD Single : A 16 SER OG : rot 180:sc= 0.241 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN :FLIP amide:sc= -0.0478 F(o=-1.7!,f=-0.048) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.638 -1.464 3.206 1.00 0.00 N ATOM 2 CA ALA A 1 16.050 -1.644 1.865 1.00 0.00 C ATOM 3 C ALA A 1 14.576 -2.007 1.972 1.00 0.00 C ATOM 4 O ALA A 1 14.184 -2.811 2.818 1.00 0.00 O ATOM 5 CB ALA A 1 16.804 -2.713 1.094 1.00 0.00 C ATOM 0 H1 ALA A 1 17.579 -1.906 3.235 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.726 -0.449 3.413 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.024 -1.910 3.917 1.00 0.00 H new ATOM 0 HA ALA A 1 16.134 -0.702 1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.357 -2.833 0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.847 -2.416 0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.749 -3.658 1.634 1.00 0.00 H new ATOM 13 N CYS A 2 13.768 -1.411 1.113 1.00 0.00 N ATOM 14 CA CYS A 2 12.337 -1.665 1.096 1.00 0.00 C ATOM 15 C CYS A 2 12.004 -2.706 0.029 1.00 0.00 C ATOM 16 O CYS A 2 12.513 -2.636 -1.089 1.00 0.00 O ATOM 17 CB CYS A 2 11.590 -0.358 0.835 1.00 0.00 C ATOM 18 SG CYS A 2 12.019 0.427 -0.749 1.00 0.00 S ATOM 0 H CYS A 2 14.082 -0.741 0.411 1.00 0.00 H new ATOM 0 HA CYS A 2 12.024 -2.058 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.518 -0.553 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.803 0.340 1.645 1.00 0.00 H new ATOM 23 N ASN A 3 11.167 -3.675 0.372 1.00 0.00 N ATOM 24 CA ASN A 3 10.793 -4.722 -0.573 1.00 0.00 C ATOM 25 C ASN A 3 9.362 -4.529 -1.059 1.00 0.00 C ATOM 26 O ASN A 3 8.460 -4.249 -0.266 1.00 0.00 O ATOM 27 CB ASN A 3 10.961 -6.098 0.058 1.00 0.00 C ATOM 28 CG ASN A 3 10.874 -7.207 -0.970 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.590 -7.204 -1.970 1.00 0.00 O ATOM 30 ND2 ASN A 3 10.014 -8.171 -0.719 1.00 0.00 N ATOM 0 H ASN A 3 10.735 -3.760 1.292 1.00 0.00 H new ATOM 0 HA ASN A 3 11.457 -4.653 -1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.924 -6.149 0.566 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.192 -6.245 0.817 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.923 -8.954 -1.366 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.439 -8.135 0.123 1.00 0.00 H new ATOM 37 N PHE A 4 9.166 -4.661 -2.365 1.00 0.00 N ATOM 38 CA PHE A 4 7.853 -4.483 -2.978 1.00 0.00 C ATOM 39 C PHE A 4 6.820 -5.451 -2.406 1.00 0.00 C ATOM 40 O PHE A 4 5.764 -5.031 -1.937 1.00 0.00 O ATOM 41 CB PHE A 4 7.948 -4.663 -4.495 1.00 0.00 C ATOM 42 CG PHE A 4 6.633 -4.514 -5.206 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.886 -3.355 -5.075 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.144 -5.533 -6.007 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.676 -3.217 -5.727 1.00 0.00 C ATOM 46 CE2 PHE A 4 4.934 -5.401 -6.660 1.00 0.00 C ATOM 47 CZ PHE A 4 4.199 -4.241 -6.519 1.00 0.00 C ATOM 0 H PHE A 4 9.907 -4.893 -3.027 1.00 0.00 H new ATOM 0 HA PHE A 4 7.523 -3.470 -2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.652 -3.933 -4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.357 -5.650 -4.710 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.254 -2.550 -4.456 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.716 -6.442 -6.122 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.104 -2.308 -5.617 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.564 -6.204 -7.280 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.252 -4.135 -7.028 1.00 0.00 H new ATOM 57 N GLN A 5 7.127 -6.740 -2.455 1.00 0.00 N ATOM 58 CA GLN A 5 6.219 -7.767 -1.951 1.00 0.00 C ATOM 59 C GLN A 5 5.910 -7.545 -0.476 1.00 0.00 C ATOM 60 O GLN A 5 4.771 -7.711 -0.040 1.00 0.00 O ATOM 61 CB GLN A 5 6.805 -9.165 -2.164 1.00 0.00 C ATOM 62 CG GLN A 5 5.861 -10.283 -1.750 1.00 0.00 C ATOM 63 CD GLN A 5 4.614 -10.379 -2.618 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.631 -9.738 -3.777 1.00 0.00 O flip ATOM 65 NE2 GLN A 5 3.651 -11.058 -2.260 1.00 0.00 N flip ATOM 0 H GLN A 5 8.000 -7.102 -2.839 1.00 0.00 H new ATOM 0 HA GLN A 5 5.288 -7.692 -2.513 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.062 -9.287 -3.216 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.732 -9.253 -1.597 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.395 -11.232 -1.790 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.561 -10.129 -0.713 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.672 -11.538 -1.360 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.832 -11.140 -2.863 1.00 0.00 H new ATOM 74 N SER A 6 6.924 -7.148 0.282 1.00 0.00 N ATOM 75 CA SER A 6 6.756 -6.886 1.702 1.00 0.00 C ATOM 76 C SER A 6 5.779 -5.733 1.907 1.00 0.00 C ATOM 77 O SER A 6 4.858 -5.816 2.722 1.00 0.00 O ATOM 78 CB SER A 6 8.106 -6.559 2.346 1.00 0.00 C ATOM 79 OG SER A 6 7.973 -6.315 3.737 1.00 0.00 O ATOM 0 H SER A 6 7.872 -7.001 -0.065 1.00 0.00 H new ATOM 0 HA SER A 6 6.352 -7.779 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.797 -7.387 2.185 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.539 -5.684 1.862 1.00 0.00 H new ATOM 0 HG SER A 6 8.852 -6.111 4.119 1.00 0.00 H new ATOM 85 N CYS A 7 5.979 -4.663 1.151 1.00 0.00 N ATOM 86 CA CYS A 7 5.118 -3.496 1.236 1.00 0.00 C ATOM 87 C CYS A 7 3.698 -3.843 0.798 1.00 0.00 C ATOM 88 O CYS A 7 2.727 -3.482 1.467 1.00 0.00 O ATOM 89 CB CYS A 7 5.677 -2.360 0.374 1.00 0.00 C ATOM 90 SG CYS A 7 4.817 -0.771 0.588 1.00 0.00 S ATOM 0 H CYS A 7 6.734 -4.581 0.470 1.00 0.00 H new ATOM 0 HA CYS A 7 5.087 -3.166 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.732 -2.224 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.621 -2.653 -0.674 1.00 0.00 H new ATOM 95 N TRP A 8 3.585 -4.559 -0.319 1.00 0.00 N ATOM 96 CA TRP A 8 2.292 -4.965 -0.847 1.00 0.00 C ATOM 97 C TRP A 8 1.522 -5.775 0.189 1.00 0.00 C ATOM 98 O TRP A 8 0.361 -5.488 0.466 1.00 0.00 O ATOM 99 CB TRP A 8 2.484 -5.785 -2.124 1.00 0.00 C ATOM 100 CG TRP A 8 1.198 -6.119 -2.822 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.427 -7.231 -2.638 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.545 -5.342 -3.833 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.675 -7.180 -3.451 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.624 -6.035 -4.200 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.829 -4.125 -4.458 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.505 -5.552 -5.163 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.047 -3.648 -5.416 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.201 -4.359 -5.760 1.00 0.00 C ATOM 0 H TRP A 8 4.381 -4.870 -0.876 1.00 0.00 H new ATOM 0 HA TRP A 8 1.715 -4.071 -1.083 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.126 -5.231 -2.809 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.005 -6.710 -1.877 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.653 -8.034 -1.952 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.414 -7.882 -3.492 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.716 -3.567 -4.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.397 -6.099 -5.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.164 -2.710 -5.907 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.865 -3.959 -6.512 1.00 0.00 H new ATOM 119 N ALA A 9 2.180 -6.779 0.759 1.00 0.00 N ATOM 120 CA ALA A 9 1.560 -7.633 1.767 1.00 0.00 C ATOM 121 C ALA A 9 1.125 -6.827 2.987 1.00 0.00 C ATOM 122 O ALA A 9 0.028 -7.022 3.510 1.00 0.00 O ATOM 123 CB ALA A 9 2.517 -8.741 2.178 1.00 0.00 C ATOM 0 H ALA A 9 3.146 -7.022 0.539 1.00 0.00 H new ATOM 0 HA ALA A 9 0.668 -8.079 1.327 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.043 -9.371 2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.770 -9.345 1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.425 -8.303 2.592 1.00 0.00 H new ATOM 129 N THR A 10 1.987 -5.920 3.432 1.00 0.00 N ATOM 130 CA THR A 10 1.695 -5.084 4.588 1.00 0.00 C ATOM 131 C THR A 10 0.446 -4.225 4.357 1.00 0.00 C ATOM 132 O THR A 10 -0.441 -4.150 5.211 1.00 0.00 O ATOM 133 CB THR A 10 2.904 -4.186 4.916 1.00 0.00 C ATOM 134 OG1 THR A 10 4.062 -5.004 5.148 1.00 0.00 O ATOM 135 CG2 THR A 10 2.640 -3.324 6.140 1.00 0.00 C ATOM 0 H THR A 10 2.898 -5.745 3.007 1.00 0.00 H new ATOM 0 HA THR A 10 1.498 -5.742 5.434 1.00 0.00 H new ATOM 0 HB THR A 10 3.075 -3.526 4.066 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.413 -5.324 4.291 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.513 -2.703 6.343 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.776 -2.686 5.956 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.442 -3.964 7.000 1.00 0.00 H new ATOM 143 N CYS A 11 0.378 -3.592 3.196 1.00 0.00 N ATOM 144 CA CYS A 11 -0.759 -2.750 2.844 1.00 0.00 C ATOM 145 C CYS A 11 -2.007 -3.595 2.588 1.00 0.00 C ATOM 146 O CYS A 11 -3.117 -3.199 2.949 1.00 0.00 O ATOM 147 CB CYS A 11 -0.416 -1.908 1.618 1.00 0.00 C ATOM 148 SG CYS A 11 1.020 -0.814 1.856 1.00 0.00 S ATOM 0 H CYS A 11 1.100 -3.645 2.477 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.975 -2.086 3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.220 -2.572 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.282 -1.302 1.351 1.00 0.00 H new ATOM 153 N GLN A 12 -1.812 -4.754 1.966 1.00 0.00 N ATOM 154 CA GLN A 12 -2.902 -5.672 1.645 1.00 0.00 C ATOM 155 C GLN A 12 -3.541 -6.222 2.920 1.00 0.00 C ATOM 156 O GLN A 12 -4.761 -6.348 3.013 1.00 0.00 O ATOM 157 CB GLN A 12 -2.356 -6.815 0.772 1.00 0.00 C ATOM 158 CG GLN A 12 -3.411 -7.705 0.125 1.00 0.00 C ATOM 159 CD GLN A 12 -4.001 -8.726 1.077 1.00 0.00 C ATOM 160 OE1 GLN A 12 -3.275 -9.457 1.753 1.00 0.00 O ATOM 161 NE2 GLN A 12 -5.319 -8.803 1.117 1.00 0.00 N ATOM 0 H GLN A 12 -0.893 -5.084 1.670 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.675 -5.135 1.095 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.736 -6.384 -0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.705 -7.439 1.385 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.212 -7.079 -0.268 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.967 -8.225 -0.724 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.884 -8.179 0.541 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.772 -9.487 1.724 1.00 0.00 H new ATOM 170 N ALA A 13 -2.708 -6.557 3.891 1.00 0.00 N ATOM 171 CA ALA A 13 -3.187 -7.107 5.153 1.00 0.00 C ATOM 172 C ALA A 13 -4.015 -6.090 5.935 1.00 0.00 C ATOM 173 O ALA A 13 -5.092 -6.410 6.439 1.00 0.00 O ATOM 174 CB ALA A 13 -2.016 -7.589 5.993 1.00 0.00 C ATOM 0 H ALA A 13 -1.695 -6.458 3.832 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.835 -7.952 4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.386 -7.998 6.933 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.473 -8.362 5.450 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.348 -6.753 6.199 1.00 0.00 H new ATOM 180 N GLN A 14 -3.497 -4.874 6.050 1.00 0.00 N ATOM 181 CA GLN A 14 -4.176 -3.815 6.795 1.00 0.00 C ATOM 182 C GLN A 14 -5.435 -3.311 6.094 1.00 0.00 C ATOM 183 O GLN A 14 -6.502 -3.222 6.700 1.00 0.00 O ATOM 184 CB GLN A 14 -3.237 -2.630 7.003 1.00 0.00 C ATOM 185 CG GLN A 14 -2.036 -2.928 7.878 1.00 0.00 C ATOM 186 CD GLN A 14 -1.154 -1.711 8.056 1.00 0.00 C ATOM 187 OE1 GLN A 14 0.083 -1.811 7.612 1.00 0.00 O flip ATOM 188 NE2 GLN A 14 -1.587 -0.684 8.577 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.607 -4.594 5.637 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.468 -4.253 7.749 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.886 -2.285 6.030 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.800 -1.810 7.448 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.375 -3.277 8.853 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.455 -3.736 7.434 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.551 -0.647 8.908 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.982 0.131 8.678 1.00 0.00 H new ATOM 197 N HIS A 15 -5.296 -2.943 4.831 1.00 0.00 N ATOM 198 CA HIS A 15 -6.411 -2.401 4.069 1.00 0.00 C ATOM 199 C HIS A 15 -7.293 -3.500 3.494 1.00 0.00 C ATOM 200 O HIS A 15 -6.801 -4.492 2.964 1.00 0.00 O ATOM 201 CB HIS A 15 -5.892 -1.466 2.974 1.00 0.00 C ATOM 202 CG HIS A 15 -5.135 -0.298 3.532 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.697 0.598 4.413 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.842 0.091 3.378 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.793 1.481 4.780 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.656 1.199 4.170 1.00 0.00 N ATOM 0 H HIS A 15 -4.421 -3.009 4.310 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.038 -1.824 4.749 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.245 -2.026 2.298 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.732 -1.102 2.382 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.100 -0.382 2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.954 2.300 5.466 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.784 1.718 4.270 1.00 0.00 H new ATOM 215 N SER A 16 -8.598 -3.310 3.622 1.00 0.00 N ATOM 216 CA SER A 16 -9.582 -4.269 3.143 1.00 0.00 C ATOM 217 C SER A 16 -9.861 -4.070 1.649 1.00 0.00 C ATOM 218 O SER A 16 -8.938 -3.957 0.838 1.00 0.00 O ATOM 219 CB SER A 16 -10.873 -4.110 3.960 1.00 0.00 C ATOM 220 OG SER A 16 -11.825 -5.117 3.665 1.00 0.00 O ATOM 0 H SER A 16 -9.005 -2.485 4.062 1.00 0.00 H new ATOM 0 HA SER A 16 -9.190 -5.278 3.271 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.633 -4.140 5.023 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.309 -3.131 3.759 1.00 0.00 H new ATOM 0 HG SER A 16 -12.628 -4.977 4.209 1.00 0.00 H new ATOM 226 N ILE A 17 -11.141 -4.033 1.296 1.00 0.00 N ATOM 227 CA ILE A 17 -11.571 -3.861 -0.092 1.00 0.00 C ATOM 228 C ILE A 17 -11.259 -2.464 -0.623 1.00 0.00 C ATOM 229 O ILE A 17 -11.525 -2.157 -1.783 1.00 0.00 O ATOM 230 CB ILE A 17 -13.079 -4.134 -0.257 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.908 -3.087 0.490 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.413 -5.525 0.249 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.396 -3.205 0.245 1.00 0.00 C ATOM 0 H ILE A 17 -11.910 -4.121 1.960 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.006 -4.591 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.326 -4.071 -1.317 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.716 -3.179 1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.577 -2.093 0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.481 -5.709 0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.850 -6.264 -0.321 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.148 -5.602 1.304 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.920 -2.431 0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.600 -3.083 -0.819 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.742 -4.186 0.571 1.00 0.00 H new ATOM 245 N TYR A 18 -10.686 -1.624 0.224 1.00 0.00 N ATOM 246 CA TYR A 18 -10.335 -0.272 -0.178 1.00 0.00 C ATOM 247 C TYR A 18 -8.864 -0.213 -0.560 1.00 0.00 C ATOM 248 O TYR A 18 -8.365 0.821 -1.009 1.00 0.00 O ATOM 249 CB TYR A 18 -10.635 0.731 0.937 1.00 0.00 C ATOM 250 CG TYR A 18 -12.111 1.013 1.141 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.013 -0.006 1.431 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.599 2.310 1.052 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.355 0.265 1.621 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.936 2.587 1.245 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.810 1.562 1.529 1.00 0.00 C ATOM 256 OH TYR A 18 -16.144 1.837 1.721 1.00 0.00 O ATOM 0 H TYR A 18 -10.455 -1.854 1.191 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.942 -0.002 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.216 0.355 1.871 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.125 1.668 0.714 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.659 -1.024 1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.918 3.118 0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.044 -0.537 1.841 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.296 3.603 1.174 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.297 2.800 1.622 1.00 0.00 H new ATOM 266 N PHE A 19 -8.182 -1.343 -0.400 1.00 0.00 N ATOM 267 CA PHE A 19 -6.774 -1.447 -0.751 1.00 0.00 C ATOM 268 C PHE A 19 -6.621 -1.369 -2.260 1.00 0.00 C ATOM 269 O PHE A 19 -7.229 -2.151 -2.993 1.00 0.00 O ATOM 270 CB PHE A 19 -6.196 -2.771 -0.237 1.00 0.00 C ATOM 271 CG PHE A 19 -4.827 -3.092 -0.763 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.731 -2.327 -0.409 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.644 -4.164 -1.619 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.473 -2.626 -0.901 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.391 -4.469 -2.113 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.304 -3.697 -1.753 1.00 0.00 C ATOM 0 H PHE A 19 -8.586 -2.202 -0.027 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.230 -0.624 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.156 -2.738 0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.875 -3.580 -0.507 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.858 -1.487 0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.492 -4.770 -1.904 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.624 -2.021 -0.618 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.261 -5.309 -2.779 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.323 -3.932 -2.138 1.00 0.00 H new ATOM 286 N ARG A 20 -5.820 -0.432 -2.725 1.00 0.00 N ATOM 287 CA ARG A 20 -5.610 -0.283 -4.150 1.00 0.00 C ATOM 288 C ARG A 20 -4.291 -0.924 -4.547 1.00 0.00 C ATOM 289 O ARG A 20 -4.264 -2.011 -5.120 1.00 0.00 O ATOM 290 CB ARG A 20 -5.638 1.195 -4.541 1.00 0.00 C ATOM 291 CG ARG A 20 -5.669 1.426 -6.044 1.00 0.00 C ATOM 292 CD ARG A 20 -6.727 0.570 -6.733 1.00 0.00 C ATOM 293 NE ARG A 20 -8.080 0.796 -6.218 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.793 1.904 -6.424 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.297 2.904 -7.143 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.017 1.995 -5.927 1.00 0.00 N ATOM 0 H ARG A 20 -5.308 0.232 -2.143 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.415 -0.788 -4.684 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.513 1.665 -4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.761 1.689 -4.124 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.868 2.479 -6.245 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.689 1.200 -6.466 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.713 0.779 -7.803 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.470 -0.482 -6.610 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.506 0.054 -5.663 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.362 2.829 -7.544 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.851 3.747 -7.294 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.409 1.221 -5.391 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.568 2.839 -6.080 1.00 0.00 H new ATOM 310 N ARG A 21 -3.198 -0.262 -4.218 1.00 0.00 N ATOM 311 CA ARG A 21 -1.881 -0.783 -4.519 1.00 0.00 C ATOM 312 C ARG A 21 -0.918 -0.449 -3.391 1.00 0.00 C ATOM 313 O ARG A 21 -1.276 0.251 -2.441 1.00 0.00 O ATOM 314 CB ARG A 21 -1.354 -0.226 -5.848 1.00 0.00 C ATOM 315 CG ARG A 21 -1.118 1.274 -5.834 1.00 0.00 C ATOM 316 CD ARG A 21 -0.394 1.737 -7.086 1.00 0.00 C ATOM 317 NE ARG A 21 -0.072 3.162 -7.033 1.00 0.00 N ATOM 318 CZ ARG A 21 0.662 3.798 -7.945 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.111 3.156 -9.016 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.929 5.088 -7.790 1.00 0.00 N ATOM 0 H ARG A 21 -3.198 0.640 -3.741 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.958 -1.866 -4.615 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.420 -0.729 -6.097 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.065 -0.465 -6.639 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.073 1.793 -5.752 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.533 1.543 -4.954 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.524 1.162 -7.209 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.015 1.537 -7.959 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.432 3.704 -6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.895 2.168 -9.146 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.672 3.651 -9.709 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.573 5.588 -6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.490 5.580 -8.485 1.00 0.00 H new ATOM 334 N ALA A 22 0.297 -0.938 -3.514 1.00 0.00 N ATOM 335 CA ALA A 22 1.334 -0.690 -2.535 1.00 0.00 C ATOM 336 C ALA A 22 2.653 -0.500 -3.253 1.00 0.00 C ATOM 337 O ALA A 22 2.919 -1.176 -4.248 1.00 0.00 O ATOM 338 CB ALA A 22 1.420 -1.833 -1.540 1.00 0.00 C ATOM 0 H ALA A 22 0.595 -1.520 -4.297 1.00 0.00 H new ATOM 0 HA ALA A 22 1.095 0.214 -1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.206 -1.625 -0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.466 -1.938 -1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.650 -2.759 -2.068 1.00 0.00 H new ATOM 344 N PHE A 23 3.467 0.415 -2.771 1.00 0.00 N ATOM 345 CA PHE A 23 4.751 0.680 -3.393 1.00 0.00 C ATOM 346 C PHE A 23 5.702 1.293 -2.390 1.00 0.00 C ATOM 347 O PHE A 23 5.281 1.810 -1.357 1.00 0.00 O ATOM 348 CB PHE A 23 4.594 1.611 -4.612 1.00 0.00 C ATOM 349 CG PHE A 23 4.069 2.996 -4.303 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.864 3.952 -3.674 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.773 3.344 -4.650 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.376 5.215 -3.403 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.281 4.607 -4.378 1.00 0.00 C ATOM 354 CZ PHE A 23 3.083 5.543 -3.755 1.00 0.00 C ATOM 0 H PHE A 23 3.265 0.988 -1.952 1.00 0.00 H new ATOM 0 HA PHE A 23 5.162 -0.269 -3.739 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.563 1.708 -5.102 1.00 0.00 H new ATOM 0 HB3 PHE A 23 3.922 1.136 -5.327 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.877 3.701 -3.394 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.139 2.619 -5.139 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.006 5.945 -2.916 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.268 4.862 -4.653 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.699 6.530 -3.544 1.00 0.00 H new ATOM 364 N CYS A 24 6.977 1.262 -2.702 1.00 0.00 N ATOM 365 CA CYS A 24 7.956 1.848 -1.828 1.00 0.00 C ATOM 366 C CYS A 24 8.305 3.236 -2.318 1.00 0.00 C ATOM 367 O CYS A 24 8.784 3.423 -3.439 1.00 0.00 O ATOM 368 CB CYS A 24 9.219 0.996 -1.738 1.00 0.00 C ATOM 369 SG CYS A 24 10.612 1.863 -0.946 1.00 0.00 S ATOM 0 H CYS A 24 7.355 0.839 -3.550 1.00 0.00 H new ATOM 0 HA CYS A 24 7.524 1.903 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.998 0.088 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.514 0.687 -2.741 1.00 0.00 H new ATOM 374 N ASP A 25 8.072 4.202 -1.466 1.00 0.00 N ATOM 375 CA ASP A 25 8.367 5.581 -1.772 1.00 0.00 C ATOM 376 C ASP A 25 9.690 5.933 -1.128 1.00 0.00 C ATOM 377 O ASP A 25 9.812 5.893 0.100 1.00 0.00 O ATOM 378 CB ASP A 25 7.241 6.474 -1.260 1.00 0.00 C ATOM 379 CG ASP A 25 7.622 7.938 -1.207 1.00 0.00 C ATOM 380 OD1 ASP A 25 7.940 8.521 -2.261 1.00 0.00 O ATOM 381 OD2 ASP A 25 7.590 8.513 -0.101 1.00 0.00 O ATOM 0 H ASP A 25 7.672 4.056 -0.539 1.00 0.00 H new ATOM 0 HA ASP A 25 8.442 5.733 -2.849 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.369 6.355 -1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.949 6.144 -0.263 1.00 0.00 H new ATOM 386 N ARG A 26 10.684 6.228 -1.966 1.00 0.00 N ATOM 387 CA ARG A 26 12.029 6.541 -1.510 1.00 0.00 C ATOM 388 C ARG A 26 12.656 5.302 -0.872 1.00 0.00 C ATOM 389 O ARG A 26 13.334 4.519 -1.539 1.00 0.00 O ATOM 390 CB ARG A 26 12.001 7.705 -0.527 1.00 0.00 C ATOM 391 CG ARG A 26 11.575 9.018 -1.156 1.00 0.00 C ATOM 392 CD ARG A 26 11.204 10.033 -0.092 1.00 0.00 C ATOM 393 NE ARG A 26 9.932 9.711 0.556 1.00 0.00 N ATOM 394 CZ ARG A 26 9.589 10.129 1.772 1.00 0.00 C ATOM 395 NH1 ARG A 26 10.464 10.774 2.534 1.00 0.00 N ATOM 396 NH2 ARG A 26 8.376 9.870 2.232 1.00 0.00 N ATOM 0 H ARG A 26 10.574 6.255 -2.980 1.00 0.00 H new ATOM 0 HA ARG A 26 12.637 6.840 -2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.320 7.464 0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.992 7.825 -0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.384 9.410 -1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.724 8.850 -1.817 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.993 10.075 0.659 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.140 11.023 -0.543 1.00 0.00 H new ATOM 0 HE ARG A 26 9.268 9.131 0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.407 10.952 2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.193 11.091 3.465 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.712 9.353 1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.105 10.187 3.163 1.00 0.00 H new ATOM 410 N SER A 27 12.387 5.117 0.409 1.00 0.00 N ATOM 411 CA SER A 27 12.875 3.967 1.152 1.00 0.00 C ATOM 412 C SER A 27 11.892 3.642 2.271 1.00 0.00 C ATOM 413 O SER A 27 12.273 3.181 3.346 1.00 0.00 O ATOM 414 CB SER A 27 14.269 4.251 1.712 1.00 0.00 C ATOM 415 OG SER A 27 14.310 5.508 2.374 1.00 0.00 O ATOM 0 H SER A 27 11.823 5.761 0.964 1.00 0.00 H new ATOM 0 HA SER A 27 12.953 3.106 0.488 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.552 3.461 2.408 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.999 4.239 0.902 1.00 0.00 H new ATOM 0 HG SER A 27 15.212 5.664 2.724 1.00 0.00 H new ATOM 421 N GLN A 28 10.619 3.898 1.996 1.00 0.00 N ATOM 422 CA GLN A 28 9.551 3.652 2.954 1.00 0.00 C ATOM 423 C GLN A 28 8.328 3.082 2.251 1.00 0.00 C ATOM 424 O GLN A 28 7.959 3.535 1.166 1.00 0.00 O ATOM 425 CB GLN A 28 9.155 4.947 3.666 1.00 0.00 C ATOM 426 CG GLN A 28 10.257 5.568 4.506 1.00 0.00 C ATOM 427 CD GLN A 28 9.900 6.954 5.012 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.794 7.504 4.528 1.00 0.00 O flip ATOM 429 NE2 GLN A 28 10.622 7.535 5.822 1.00 0.00 N flip ATOM 0 H GLN A 28 10.300 4.280 1.106 1.00 0.00 H new ATOM 0 HA GLN A 28 9.919 2.934 3.687 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.832 5.673 2.919 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.297 4.746 4.307 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.469 4.919 5.356 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.170 5.626 3.914 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.465 7.080 6.172 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.377 8.472 6.143 1.00 0.00 H new ATOM 438 N CYS A 29 7.704 2.101 2.874 1.00 0.00 N ATOM 439 CA CYS A 29 6.515 1.472 2.321 1.00 0.00 C ATOM 440 C CYS A 29 5.342 2.447 2.330 1.00 0.00 C ATOM 441 O CYS A 29 5.008 3.022 3.370 1.00 0.00 O ATOM 442 CB CYS A 29 6.162 0.218 3.124 1.00 0.00 C ATOM 443 SG CYS A 29 4.620 -0.601 2.601 1.00 0.00 S ATOM 0 H CYS A 29 8.002 1.718 3.771 1.00 0.00 H new ATOM 0 HA CYS A 29 6.721 1.186 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.983 -0.494 3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.077 0.487 4.177 1.00 0.00 H new ATOM 448 N LYS A 30 4.717 2.627 1.179 1.00 0.00 N ATOM 449 CA LYS A 30 3.580 3.522 1.058 1.00 0.00 C ATOM 450 C LYS A 30 2.339 2.730 0.660 1.00 0.00 C ATOM 451 O LYS A 30 2.354 1.982 -0.319 1.00 0.00 O ATOM 452 CB LYS A 30 3.871 4.620 0.028 1.00 0.00 C ATOM 453 CG LYS A 30 2.815 5.714 -0.011 1.00 0.00 C ATOM 454 CD LYS A 30 2.768 6.485 1.298 1.00 0.00 C ATOM 455 CE LYS A 30 4.069 7.226 1.560 1.00 0.00 C ATOM 456 NZ LYS A 30 4.109 7.807 2.925 1.00 0.00 N ATOM 0 H LYS A 30 4.980 2.162 0.310 1.00 0.00 H new ATOM 0 HA LYS A 30 3.400 3.998 2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.839 5.069 0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.950 4.168 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.029 6.399 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.839 5.273 -0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.943 7.196 1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.569 5.796 2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.908 6.543 1.431 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.189 8.020 0.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.012 8.304 3.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.323 8.478 3.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.020 7.046 3.629 1.00 0.00 H new ATOM 470 N CYS A 31 1.276 2.889 1.431 1.00 0.00 N ATOM 471 CA CYS A 31 0.033 2.181 1.170 1.00 0.00 C ATOM 472 C CYS A 31 -0.972 3.065 0.448 1.00 0.00 C ATOM 473 O CYS A 31 -1.173 4.227 0.813 1.00 0.00 O ATOM 474 CB CYS A 31 -0.573 1.679 2.477 1.00 0.00 C ATOM 475 SG CYS A 31 0.440 0.438 3.343 1.00 0.00 S ATOM 0 H CYS A 31 1.249 3.504 2.245 1.00 0.00 H new ATOM 0 HA CYS A 31 0.266 1.333 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.732 2.529 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.553 1.250 2.269 1.00 0.00 H new ATOM 480 N VAL A 32 -1.612 2.509 -0.570 1.00 0.00 N ATOM 481 CA VAL A 32 -2.605 3.231 -1.332 1.00 0.00 C ATOM 482 C VAL A 32 -3.979 2.665 -1.033 1.00 0.00 C ATOM 483 O VAL A 32 -4.200 1.453 -1.130 1.00 0.00 O ATOM 484 CB VAL A 32 -2.317 3.156 -2.838 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.222 4.103 -3.609 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.856 3.466 -3.096 1.00 0.00 C ATOM 0 H VAL A 32 -1.455 1.552 -0.885 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.569 4.281 -1.040 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.526 2.145 -3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.000 4.033 -4.674 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.264 3.832 -3.437 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.053 5.125 -3.270 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.656 3.412 -4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.627 4.469 -2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.232 2.741 -2.573 1.00 0.00 H new ATOM 496 N PHE A 33 -4.883 3.535 -0.636 1.00 0.00 N ATOM 497 CA PHE A 33 -6.227 3.130 -0.280 1.00 0.00 C ATOM 498 C PHE A 33 -7.200 4.258 -0.543 1.00 0.00 C ATOM 499 O PHE A 33 -6.841 5.434 -0.464 1.00 0.00 O ATOM 500 CB PHE A 33 -6.270 2.713 1.195 1.00 0.00 C ATOM 501 CG PHE A 33 -5.747 3.764 2.138 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.383 3.890 2.370 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.614 4.628 2.786 1.00 0.00 C ATOM 504 CE1 PHE A 33 -3.899 4.855 3.232 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.135 5.596 3.649 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.776 5.708 3.871 1.00 0.00 C ATOM 0 H PHE A 33 -4.709 4.537 -0.551 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.518 2.277 -0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.298 2.474 1.466 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.687 1.801 1.322 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.693 3.226 1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.677 4.545 2.615 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.837 4.942 3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.822 6.263 4.149 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.400 6.463 4.545 1.00 0.00 H new ATOM 516 N VAL A 34 -8.424 3.896 -0.866 1.00 0.00 N ATOM 517 CA VAL A 34 -9.450 4.877 -1.153 1.00 0.00 C ATOM 518 C VAL A 34 -10.330 5.127 0.054 1.00 0.00 C ATOM 519 O VAL A 34 -10.379 4.326 0.986 1.00 0.00 O ATOM 520 CB VAL A 34 -10.331 4.457 -2.338 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.563 4.594 -3.636 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.833 3.036 -2.156 1.00 0.00 C ATOM 0 H VAL A 34 -8.733 2.927 -0.937 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.927 5.797 -1.414 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.197 5.117 -2.378 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.199 4.293 -4.469 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.257 5.632 -3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.680 3.956 -3.605 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.455 2.758 -3.007 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.984 2.356 -2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.421 2.972 -1.240 1.00 0.00 H new ATOM 532 N ARG A 35 -11.020 6.249 0.019 1.00 0.00 N ATOM 533 CA ARG A 35 -11.916 6.644 1.092 1.00 0.00 C ATOM 534 C ARG A 35 -13.263 7.038 0.504 1.00 0.00 C ATOM 535 O ARG A 35 -13.887 8.013 0.924 1.00 0.00 O ATOM 536 CB ARG A 35 -11.319 7.811 1.888 1.00 0.00 C ATOM 537 CG ARG A 35 -10.047 7.453 2.641 1.00 0.00 C ATOM 538 CD ARG A 35 -10.297 6.351 3.657 1.00 0.00 C ATOM 539 NE ARG A 35 -11.247 6.765 4.687 1.00 0.00 N ATOM 540 CZ ARG A 35 -11.841 5.928 5.535 1.00 0.00 C ATOM 541 NH1 ARG A 35 -11.606 4.623 5.464 1.00 0.00 N ATOM 542 NH2 ARG A 35 -12.673 6.398 6.454 1.00 0.00 N ATOM 0 H ARG A 35 -10.977 6.914 -0.753 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.052 5.804 1.773 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.107 8.633 1.205 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.062 8.171 2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.282 7.132 1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.661 8.337 3.148 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.678 5.466 3.147 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.354 6.068 4.125 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.469 7.758 4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.968 4.257 4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -12.064 3.986 6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.857 7.400 6.511 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.129 5.758 7.104 1.00 0.00 H new ATOM 556 N GLY A 36 -13.697 6.272 -0.481 1.00 0.00 N ATOM 557 CA GLY A 36 -14.954 6.535 -1.137 1.00 0.00 C ATOM 558 C GLY A 36 -15.152 5.616 -2.316 1.00 0.00 C ATOM 559 O GLY A 36 -15.815 6.018 -3.294 1.00 0.00 O ATOM 560 OXT GLY A 36 -14.628 4.484 -2.276 1.00 0.00 O ATOM 0 H GLY A 36 -13.192 5.462 -0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.772 6.405 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.984 7.572 -1.471 1.00 0.00 H new TER 564 GLY A 36