USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 356 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0187 K(o=-0.019,f=-2.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0.156 X(o=0.16,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.302 F(o=-2.2,f=-0.3) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -0.143 (180deg=-0.698) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0871 K(o=-0.087,f=-1.5!) USER MOD Single : A 27 GLN : amide:sc= 0.662 K(o=0.66,f=-0.94) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.39) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.139 F(o=-0.65,f=-0.14) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.778 -14.080 -15.741 1.00 0.00 N ATOM 2 CA ARG A 1 12.078 -14.947 -14.615 1.00 0.00 C ATOM 3 C ARG A 1 13.059 -14.261 -13.663 1.00 0.00 C ATOM 4 O ARG A 1 12.660 -13.429 -12.848 1.00 0.00 O ATOM 5 CB ARG A 1 12.679 -16.273 -15.086 1.00 0.00 C ATOM 6 CG ARG A 1 11.581 -17.262 -15.483 1.00 0.00 C ATOM 7 CD ARG A 1 12.145 -18.387 -16.354 1.00 0.00 C ATOM 8 NE ARG A 1 11.378 -18.484 -17.615 1.00 0.00 N ATOM 9 CZ ARG A 1 10.181 -19.100 -17.727 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.605 -19.679 -16.652 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.583 -19.128 -18.904 1.00 0.00 N ATOM 0 H1 ARG A 1 11.111 -14.558 -16.379 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.353 -13.196 -15.395 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.655 -13.864 -16.256 1.00 0.00 H new ATOM 0 HA ARG A 1 11.142 -15.149 -14.094 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.339 -16.096 -15.936 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.290 -16.702 -14.292 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.126 -17.684 -14.587 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.793 -16.738 -16.024 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.196 -18.197 -16.572 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.097 -19.334 -15.816 1.00 0.00 H new ATOM 0 HE ARG A 1 11.778 -18.059 -18.452 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.074 -19.653 -15.747 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.701 -20.142 -16.745 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.025 -18.689 -19.711 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.679 -19.589 -19.006 1.00 0.00 H new ATOM 24 N GLN A 2 14.324 -14.633 -13.796 1.00 0.00 N ATOM 25 CA GLN A 2 15.365 -14.064 -12.958 1.00 0.00 C ATOM 26 C GLN A 2 14.846 -13.860 -11.533 1.00 0.00 C ATOM 27 O GLN A 2 14.946 -12.764 -10.984 1.00 0.00 O ATOM 28 CB GLN A 2 15.884 -12.750 -13.546 1.00 0.00 C ATOM 29 CG GLN A 2 17.159 -12.980 -14.359 1.00 0.00 C ATOM 30 CD GLN A 2 18.012 -11.711 -14.411 1.00 0.00 C ATOM 31 OE1 GLN A 2 19.085 -11.629 -13.835 1.00 0.00 O ATOM 32 NE2 GLN A 2 17.478 -10.729 -15.132 1.00 0.00 N ATOM 0 H GLN A 2 14.651 -15.322 -14.473 1.00 0.00 H new ATOM 0 HA GLN A 2 16.200 -14.763 -12.923 1.00 0.00 H new ATOM 0 HB2 GLN A 2 15.119 -12.304 -14.181 1.00 0.00 H new ATOM 0 HB3 GLN A 2 16.084 -12.041 -12.742 1.00 0.00 H new ATOM 0 HG2 GLN A 2 17.735 -13.792 -13.916 1.00 0.00 H new ATOM 0 HG3 GLN A 2 16.898 -13.289 -15.371 1.00 0.00 H new ATOM 0 HE21 GLN A 2 16.576 -10.864 -15.588 1.00 0.00 H new ATOM 0 HE22 GLN A 2 17.971 -9.841 -15.229 1.00 0.00 H new ATOM 41 N ILE A 3 14.304 -14.932 -10.975 1.00 0.00 N ATOM 42 CA ILE A 3 13.769 -14.884 -9.625 1.00 0.00 C ATOM 43 C ILE A 3 14.855 -15.316 -8.637 1.00 0.00 C ATOM 44 O ILE A 3 14.613 -15.376 -7.432 1.00 0.00 O ATOM 45 CB ILE A 3 12.485 -15.710 -9.528 1.00 0.00 C ATOM 46 CG1 ILE A 3 11.925 -16.019 -10.918 1.00 0.00 C ATOM 47 CG2 ILE A 3 11.454 -15.017 -8.635 1.00 0.00 C ATOM 48 CD1 ILE A 3 12.504 -17.326 -11.463 1.00 0.00 C ATOM 0 H ILE A 3 14.224 -15.840 -11.433 1.00 0.00 H new ATOM 0 HA ILE A 3 13.485 -13.865 -9.363 1.00 0.00 H new ATOM 0 HB ILE A 3 12.727 -16.664 -9.060 1.00 0.00 H new ATOM 0 HG12 ILE A 3 10.838 -16.091 -10.869 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.160 -15.201 -11.599 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.551 -15.625 -8.583 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.866 -14.892 -7.633 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.210 -14.040 -9.052 1.00 0.00 H new ATOM 0 HD11 ILE A 3 12.090 -17.523 -12.452 1.00 0.00 H new ATOM 0 HD12 ILE A 3 13.588 -17.242 -11.534 1.00 0.00 H new ATOM 0 HD13 ILE A 3 12.247 -18.146 -10.792 1.00 0.00 H new ATOM 60 N LYS A 4 16.026 -15.604 -9.183 1.00 0.00 N ATOM 61 CA LYS A 4 17.149 -16.028 -8.364 1.00 0.00 C ATOM 62 C LYS A 4 18.016 -14.813 -8.026 1.00 0.00 C ATOM 63 O LYS A 4 19.092 -14.955 -7.449 1.00 0.00 O ATOM 64 CB LYS A 4 17.918 -17.158 -9.051 1.00 0.00 C ATOM 65 CG LYS A 4 17.207 -18.499 -8.863 1.00 0.00 C ATOM 66 CD LYS A 4 16.488 -18.925 -10.145 1.00 0.00 C ATOM 67 CE LYS A 4 16.910 -20.333 -10.567 1.00 0.00 C ATOM 68 NZ LYS A 4 16.474 -20.611 -11.954 1.00 0.00 N ATOM 0 H LYS A 4 16.222 -15.552 -10.183 1.00 0.00 H new ATOM 0 HA LYS A 4 16.795 -16.442 -7.420 1.00 0.00 H new ATOM 0 HB2 LYS A 4 18.017 -16.941 -10.115 1.00 0.00 H new ATOM 0 HB3 LYS A 4 18.927 -17.217 -8.642 1.00 0.00 H new ATOM 0 HG2 LYS A 4 17.932 -19.262 -8.578 1.00 0.00 H new ATOM 0 HG3 LYS A 4 16.488 -18.422 -8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 4 15.410 -18.896 -9.988 1.00 0.00 H new ATOM 0 HD3 LYS A 4 16.713 -18.219 -10.944 1.00 0.00 H new ATOM 0 HE2 LYS A 4 17.993 -20.432 -10.493 1.00 0.00 H new ATOM 0 HE3 LYS A 4 16.476 -21.068 -9.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 16.769 -21.571 -12.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 15.438 -20.537 -12.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 16.908 -19.921 -12.599 1.00 0.00 H new ATOM 81 N ILE A 5 17.512 -13.645 -8.397 1.00 0.00 N ATOM 82 CA ILE A 5 18.226 -12.406 -8.141 1.00 0.00 C ATOM 83 C ILE A 5 17.681 -11.763 -6.865 1.00 0.00 C ATOM 84 O ILE A 5 17.423 -10.561 -6.832 1.00 0.00 O ATOM 85 CB ILE A 5 18.168 -11.491 -9.365 1.00 0.00 C ATOM 86 CG1 ILE A 5 18.449 -12.272 -10.650 1.00 0.00 C ATOM 87 CG2 ILE A 5 19.112 -10.297 -9.203 1.00 0.00 C ATOM 88 CD1 ILE A 5 19.946 -12.299 -10.959 1.00 0.00 C ATOM 0 H ILE A 5 16.617 -13.531 -8.873 1.00 0.00 H new ATOM 0 HA ILE A 5 19.284 -12.604 -7.971 1.00 0.00 H new ATOM 0 HB ILE A 5 17.156 -11.094 -9.445 1.00 0.00 H new ATOM 0 HG12 ILE A 5 18.077 -13.291 -10.549 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.911 -11.817 -11.481 1.00 0.00 H new ATOM 0 HG21 ILE A 5 19.051 -9.663 -10.087 1.00 0.00 H new ATOM 0 HG22 ILE A 5 18.824 -9.722 -8.323 1.00 0.00 H new ATOM 0 HG23 ILE A 5 20.134 -10.655 -9.083 1.00 0.00 H new ATOM 0 HD11 ILE A 5 20.118 -12.860 -11.877 1.00 0.00 H new ATOM 0 HD12 ILE A 5 20.310 -11.279 -11.084 1.00 0.00 H new ATOM 0 HD13 ILE A 5 20.479 -12.777 -10.137 1.00 0.00 H new ATOM 100 N TRP A 6 17.519 -12.593 -5.844 1.00 0.00 N ATOM 101 CA TRP A 6 17.009 -12.120 -4.569 1.00 0.00 C ATOM 102 C TRP A 6 17.890 -10.958 -4.107 1.00 0.00 C ATOM 103 O TRP A 6 17.415 -10.040 -3.440 1.00 0.00 O ATOM 104 CB TRP A 6 16.939 -13.259 -3.550 1.00 0.00 C ATOM 105 CG TRP A 6 16.538 -14.608 -4.150 1.00 0.00 C ATOM 106 CD1 TRP A 6 15.304 -15.075 -4.382 1.00 0.00 C ATOM 107 CD2 TRP A 6 17.432 -15.653 -4.591 1.00 0.00 C ATOM 108 NE1 TRP A 6 15.335 -16.337 -4.936 1.00 0.00 N ATOM 109 CE2 TRP A 6 16.670 -16.701 -5.066 1.00 0.00 C ATOM 110 CE3 TRP A 6 18.837 -15.710 -4.586 1.00 0.00 C ATOM 111 CZ2 TRP A 6 17.225 -17.881 -5.574 1.00 0.00 C ATOM 112 CZ3 TRP A 6 19.375 -16.898 -5.096 1.00 0.00 C ATOM 113 CH2 TRP A 6 18.623 -17.962 -5.579 1.00 0.00 C ATOM 0 H TRP A 6 17.732 -13.590 -5.875 1.00 0.00 H new ATOM 0 HA TRP A 6 15.986 -11.759 -4.674 1.00 0.00 H new ATOM 0 HB2 TRP A 6 17.911 -13.362 -3.068 1.00 0.00 H new ATOM 0 HB3 TRP A 6 16.224 -12.993 -2.771 1.00 0.00 H new ATOM 0 HD1 TRP A 6 14.398 -14.530 -4.162 1.00 0.00 H new ATOM 0 HE1 TRP A 6 14.527 -16.900 -5.202 1.00 0.00 H new ATOM 0 HE3 TRP A 6 19.452 -14.902 -4.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 16.608 -18.687 -5.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 20.451 -16.994 -5.115 1.00 0.00 H new ATOM 0 HH2 TRP A 6 19.114 -18.847 -5.956 1.00 0.00 H new ATOM 124 N PHE A 7 19.160 -11.037 -4.480 1.00 0.00 N ATOM 125 CA PHE A 7 20.112 -10.003 -4.112 1.00 0.00 C ATOM 126 C PHE A 7 20.116 -8.870 -5.141 1.00 0.00 C ATOM 127 O PHE A 7 21.173 -8.345 -5.487 1.00 0.00 O ATOM 128 CB PHE A 7 21.496 -10.657 -4.088 1.00 0.00 C ATOM 129 CG PHE A 7 21.827 -11.358 -2.769 1.00 0.00 C ATOM 130 CD1 PHE A 7 21.252 -12.553 -2.470 1.00 0.00 C ATOM 131 CD2 PHE A 7 22.699 -10.787 -1.896 1.00 0.00 C ATOM 132 CE1 PHE A 7 21.561 -13.204 -1.246 1.00 0.00 C ATOM 133 CE2 PHE A 7 23.009 -11.438 -0.673 1.00 0.00 C ATOM 134 CZ PHE A 7 22.432 -12.633 -0.373 1.00 0.00 C ATOM 0 H PHE A 7 19.551 -11.800 -5.032 1.00 0.00 H new ATOM 0 HA PHE A 7 19.845 -9.579 -3.144 1.00 0.00 H new ATOM 0 HB2 PHE A 7 21.559 -11.382 -4.899 1.00 0.00 H new ATOM 0 HB3 PHE A 7 22.251 -9.895 -4.283 1.00 0.00 H new ATOM 0 HD1 PHE A 7 20.560 -13.008 -3.163 1.00 0.00 H new ATOM 0 HD2 PHE A 7 23.156 -9.838 -2.133 1.00 0.00 H new ATOM 0 HE1 PHE A 7 21.104 -14.153 -1.009 1.00 0.00 H new ATOM 0 HE2 PHE A 7 23.703 -10.985 0.019 1.00 0.00 H new ATOM 0 HZ PHE A 7 22.666 -13.127 0.558 1.00 0.00 H new ATOM 144 N GLN A 8 18.922 -8.527 -5.600 1.00 0.00 N ATOM 145 CA GLN A 8 18.774 -7.466 -6.582 1.00 0.00 C ATOM 146 C GLN A 8 17.335 -7.418 -7.099 1.00 0.00 C ATOM 147 O GLN A 8 17.106 -7.220 -8.291 1.00 0.00 O ATOM 148 CB GLN A 8 19.765 -7.644 -7.734 1.00 0.00 C ATOM 149 CG GLN A 8 20.623 -6.390 -7.917 1.00 0.00 C ATOM 150 CD GLN A 8 22.029 -6.754 -8.399 1.00 0.00 C ATOM 151 OE1 GLN A 8 22.321 -6.781 -9.583 1.00 0.00 O ATOM 152 NE2 GLN A 8 22.882 -7.031 -7.417 1.00 0.00 N ATOM 0 H GLN A 8 18.048 -8.965 -5.310 1.00 0.00 H new ATOM 0 HA GLN A 8 18.997 -6.515 -6.098 1.00 0.00 H new ATOM 0 HB2 GLN A 8 20.407 -8.503 -7.537 1.00 0.00 H new ATOM 0 HB3 GLN A 8 19.223 -7.856 -8.656 1.00 0.00 H new ATOM 0 HG2 GLN A 8 20.149 -5.723 -8.637 1.00 0.00 H new ATOM 0 HG3 GLN A 8 20.687 -5.848 -6.974 1.00 0.00 H new ATOM 0 HE21 GLN A 8 22.573 -6.990 -6.446 1.00 0.00 H new ATOM 0 HE22 GLN A 8 23.846 -7.285 -7.635 1.00 0.00 H new ATOM 161 N ASN A 9 16.402 -7.604 -6.177 1.00 0.00 N ATOM 162 CA ASN A 9 14.991 -7.584 -6.524 1.00 0.00 C ATOM 163 C ASN A 9 14.231 -6.734 -5.504 1.00 0.00 C ATOM 164 O ASN A 9 13.481 -7.265 -4.685 1.00 0.00 O ATOM 165 CB ASN A 9 14.398 -8.993 -6.501 1.00 0.00 C ATOM 166 CG ASN A 9 14.321 -9.579 -7.913 1.00 0.00 C ATOM 167 OD1 ASN A 9 15.491 -9.625 -8.544 1.00 0.00 O flip ATOM 168 ND2 ASN A 9 13.270 -9.965 -8.396 1.00 0.00 N flip ATOM 0 H ASN A 9 16.596 -7.769 -5.189 1.00 0.00 H new ATOM 0 HA ASN A 9 14.897 -7.170 -7.528 1.00 0.00 H new ATOM 0 HB2 ASN A 9 15.008 -9.638 -5.869 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.401 -8.965 -6.060 1.00 0.00 H new ATOM 0 HD21 ASN A 9 12.407 -9.901 -7.856 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.254 -10.352 -9.340 1.00 0.00 H new ATOM 175 N ARG A 10 14.450 -5.430 -5.586 1.00 0.00 N ATOM 176 CA ARG A 10 13.795 -4.503 -4.680 1.00 0.00 C ATOM 177 C ARG A 10 13.089 -3.399 -5.469 1.00 0.00 C ATOM 178 O ARG A 10 12.036 -2.913 -5.058 1.00 0.00 O ATOM 179 CB ARG A 10 14.802 -3.868 -3.718 1.00 0.00 C ATOM 180 CG ARG A 10 15.772 -2.951 -4.466 1.00 0.00 C ATOM 181 CD ARG A 10 16.802 -3.765 -5.251 1.00 0.00 C ATOM 182 NE ARG A 10 16.746 -3.405 -6.686 1.00 0.00 N ATOM 183 CZ ARG A 10 17.256 -2.268 -7.201 1.00 0.00 C ATOM 184 NH1 ARG A 10 17.867 -1.367 -6.402 1.00 0.00 N ATOM 185 NH2 ARG A 10 17.150 -2.048 -8.498 1.00 0.00 N ATOM 0 H ARG A 10 15.072 -4.994 -6.266 1.00 0.00 H new ATOM 0 HA ARG A 10 13.063 -5.067 -4.102 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.272 -3.298 -2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.360 -4.649 -3.202 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.216 -2.307 -5.148 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.282 -2.300 -3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.802 -3.577 -4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.607 -4.830 -5.127 1.00 0.00 H new ATOM 0 HE ARG A 10 16.293 -4.058 -7.325 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.946 -1.544 -5.401 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.250 -0.509 -6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.687 -2.733 -9.095 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.531 -1.193 -8.903 1.00 0.00 H new ATOM 198 N ARG A 11 13.696 -3.035 -6.589 1.00 0.00 N ATOM 199 CA ARG A 11 13.138 -1.998 -7.440 1.00 0.00 C ATOM 200 C ARG A 11 11.781 -2.437 -7.992 1.00 0.00 C ATOM 201 O ARG A 11 11.044 -1.628 -8.554 1.00 0.00 O ATOM 202 CB ARG A 11 14.076 -1.678 -8.606 1.00 0.00 C ATOM 203 CG ARG A 11 13.433 -0.679 -9.569 1.00 0.00 C ATOM 204 CD ARG A 11 14.466 -0.114 -10.546 1.00 0.00 C ATOM 205 NE ARG A 11 14.208 1.323 -10.780 1.00 0.00 N ATOM 206 CZ ARG A 11 13.229 1.797 -11.579 1.00 0.00 C ATOM 207 NH1 ARG A 11 12.405 0.947 -12.229 1.00 0.00 N ATOM 208 NH2 ARG A 11 13.089 3.102 -11.716 1.00 0.00 N ATOM 0 H ARG A 11 14.569 -3.440 -6.927 1.00 0.00 H new ATOM 0 HA ARG A 11 13.014 -1.102 -6.832 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.011 -1.269 -8.223 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.324 -2.595 -9.140 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.632 -1.168 -10.124 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.979 0.135 -9.004 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.470 -0.251 -10.145 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.422 -0.658 -11.489 1.00 0.00 H new ATOM 0 HE ARG A 11 14.808 1.999 -10.308 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.520 -0.060 -12.118 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.667 1.312 -12.831 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.716 3.737 -11.222 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.354 3.476 -12.316 1.00 0.00 H new ATOM 221 N MET A 12 11.492 -3.718 -7.814 1.00 0.00 N ATOM 222 CA MET A 12 10.236 -4.274 -8.288 1.00 0.00 C ATOM 223 C MET A 12 9.076 -3.863 -7.378 1.00 0.00 C ATOM 224 O MET A 12 7.929 -4.235 -7.623 1.00 0.00 O ATOM 225 CB MET A 12 10.337 -5.801 -8.328 1.00 0.00 C ATOM 226 CG MET A 12 9.338 -6.390 -9.327 1.00 0.00 C ATOM 227 SD MET A 12 7.958 -7.112 -8.456 1.00 0.00 S ATOM 228 CE MET A 12 7.901 -8.715 -9.239 1.00 0.00 C ATOM 0 H MET A 12 12.106 -4.386 -7.348 1.00 0.00 H new ATOM 0 HA MET A 12 10.043 -3.887 -9.288 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.350 -6.095 -8.604 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.147 -6.208 -7.335 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.985 -5.611 -10.003 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.828 -7.146 -9.940 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.088 -9.301 -8.810 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.734 -8.592 -10.309 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.846 -9.233 -9.077 1.00 0.00 H new ATOM 238 N LYS A 13 9.415 -3.102 -6.348 1.00 0.00 N ATOM 239 CA LYS A 13 8.417 -2.637 -5.402 1.00 0.00 C ATOM 240 C LYS A 13 9.114 -1.933 -4.235 1.00 0.00 C ATOM 241 O LYS A 13 9.176 -2.469 -3.130 1.00 0.00 O ATOM 242 CB LYS A 13 7.509 -3.789 -4.969 1.00 0.00 C ATOM 243 CG LYS A 13 6.042 -3.476 -5.271 1.00 0.00 C ATOM 244 CD LYS A 13 5.163 -4.710 -5.061 1.00 0.00 C ATOM 245 CE LYS A 13 3.813 -4.548 -5.764 1.00 0.00 C ATOM 246 NZ LYS A 13 3.998 -4.481 -7.230 1.00 0.00 N ATOM 0 H LYS A 13 10.367 -2.796 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 13 7.761 -1.904 -5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.803 -4.702 -5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.633 -3.973 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.699 -2.667 -4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.945 -3.127 -6.299 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.673 -5.594 -5.445 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.005 -4.871 -3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.162 -5.385 -5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.319 -3.642 -5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.126 -4.792 -7.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.214 -3.502 -7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.784 -5.102 -7.509 1.00 0.00 H new ATOM 259 N TRP A 14 9.623 -0.744 -4.522 1.00 0.00 N ATOM 260 CA TRP A 14 10.313 0.039 -3.512 1.00 0.00 C ATOM 261 C TRP A 14 9.259 0.732 -2.646 1.00 0.00 C ATOM 262 O TRP A 14 9.272 1.954 -2.504 1.00 0.00 O ATOM 263 CB TRP A 14 11.297 1.019 -4.153 1.00 0.00 C ATOM 264 CG TRP A 14 10.635 2.061 -5.058 1.00 0.00 C ATOM 265 CD1 TRP A 14 10.310 3.326 -4.758 1.00 0.00 C ATOM 266 CD2 TRP A 14 10.230 1.875 -6.430 1.00 0.00 C ATOM 267 NE1 TRP A 14 9.726 3.966 -5.832 1.00 0.00 N ATOM 268 CE2 TRP A 14 9.677 3.057 -6.881 1.00 0.00 C ATOM 269 CE3 TRP A 14 10.329 0.747 -7.263 1.00 0.00 C ATOM 270 CZ2 TRP A 14 9.179 3.223 -8.180 1.00 0.00 C ATOM 271 CZ3 TRP A 14 9.826 0.930 -8.557 1.00 0.00 C ATOM 272 CH2 TRP A 14 9.266 2.112 -9.027 1.00 0.00 C ATOM 0 H TRP A 14 9.571 -0.304 -5.441 1.00 0.00 H new ATOM 0 HA TRP A 14 10.918 -0.606 -2.874 1.00 0.00 H new ATOM 0 HB2 TRP A 14 11.847 1.534 -3.365 1.00 0.00 H new ATOM 0 HB3 TRP A 14 12.026 0.457 -4.736 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.483 3.787 -3.797 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.392 4.929 -5.852 1.00 0.00 H new ATOM 0 HE3 TRP A 14 10.759 -0.187 -6.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 8.751 4.158 -8.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.877 0.093 -9.238 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.900 2.173 -10.041 1.00 0.00 H new ATOM 283 N LYS A 15 8.369 -0.079 -2.091 1.00 0.00 N ATOM 284 CA LYS A 15 7.309 0.440 -1.244 1.00 0.00 C ATOM 285 C LYS A 15 6.540 1.523 -2.004 1.00 0.00 C ATOM 286 O LYS A 15 7.020 2.647 -2.148 1.00 0.00 O ATOM 287 CB LYS A 15 7.877 0.915 0.095 1.00 0.00 C ATOM 288 CG LYS A 15 7.863 -0.215 1.127 1.00 0.00 C ATOM 289 CD LYS A 15 7.082 0.194 2.378 1.00 0.00 C ATOM 290 CE LYS A 15 7.787 -0.288 3.647 1.00 0.00 C ATOM 291 NZ LYS A 15 6.924 -1.235 4.389 1.00 0.00 N ATOM 0 H LYS A 15 8.361 -1.092 -2.212 1.00 0.00 H new ATOM 0 HA LYS A 15 6.596 -0.348 -1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.897 1.272 -0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.292 1.757 0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.414 -1.107 0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.886 -0.475 1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.976 1.278 2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.076 -0.224 2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.728 -0.772 3.386 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.031 0.564 4.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.416 -1.553 5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.037 -0.762 4.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.712 -2.056 3.787 1.00 0.00 H new ATOM 304 N LYS A 16 5.358 1.147 -2.470 1.00 0.00 N ATOM 305 CA LYS A 16 4.517 2.072 -3.211 1.00 0.00 C ATOM 306 C LYS A 16 3.390 1.295 -3.894 1.00 0.00 C ATOM 307 O LYS A 16 2.293 1.820 -4.081 1.00 0.00 O ATOM 308 CB LYS A 16 5.361 2.908 -4.175 1.00 0.00 C ATOM 309 CG LYS A 16 5.431 4.366 -3.720 1.00 0.00 C ATOM 310 CD LYS A 16 5.511 5.313 -4.920 1.00 0.00 C ATOM 311 CE LYS A 16 4.170 6.011 -5.158 1.00 0.00 C ATOM 312 NZ LYS A 16 4.385 7.406 -5.602 1.00 0.00 N ATOM 0 H LYS A 16 4.963 0.215 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 16 4.047 2.786 -2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.367 2.494 -4.236 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.934 2.856 -5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.553 4.606 -3.121 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.302 4.510 -3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.288 6.058 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.797 4.754 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.599 5.467 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.580 6.001 -4.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.466 7.866 -5.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.912 7.926 -4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.929 7.408 -6.488 1.00 0.00 H new ATOM 325 N ARG A 17 3.700 0.056 -4.249 1.00 0.00 N ATOM 326 CA ARG A 17 2.727 -0.799 -4.908 1.00 0.00 C ATOM 327 C ARG A 17 2.345 -1.968 -3.998 1.00 0.00 C ATOM 328 O ARG A 17 1.297 -2.585 -4.180 1.00 0.00 O ATOM 329 CB ARG A 17 3.277 -1.346 -6.226 1.00 0.00 C ATOM 330 CG ARG A 17 3.337 -0.250 -7.293 1.00 0.00 C ATOM 331 CD ARG A 17 2.318 -0.510 -8.404 1.00 0.00 C ATOM 332 NE ARG A 17 1.500 0.701 -8.635 1.00 0.00 N ATOM 333 CZ ARG A 17 1.939 1.797 -9.288 1.00 0.00 C ATOM 334 NH1 ARG A 17 3.195 1.844 -9.782 1.00 0.00 N ATOM 335 NH2 ARG A 17 1.122 2.824 -9.438 1.00 0.00 N ATOM 0 H ARG A 17 4.611 -0.376 -4.093 1.00 0.00 H new ATOM 0 HA ARG A 17 1.845 -0.195 -5.119 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.274 -1.757 -6.065 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.647 -2.164 -6.575 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.141 0.720 -6.835 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.340 -0.205 -7.718 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.833 -0.791 -9.322 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.675 -1.346 -8.130 1.00 0.00 H new ATOM 0 HE ARG A 17 0.544 0.708 -8.278 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.820 1.047 -9.663 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.519 2.677 -10.274 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.175 2.781 -9.063 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.439 3.660 -9.929 1.00 0.00 H new ATOM 348 N VAL A 18 3.218 -2.238 -3.038 1.00 0.00 N ATOM 349 CA VAL A 18 2.986 -3.323 -2.098 1.00 0.00 C ATOM 350 C VAL A 18 1.623 -3.129 -1.430 1.00 0.00 C ATOM 351 O VAL A 18 0.789 -4.033 -1.441 1.00 0.00 O ATOM 352 CB VAL A 18 4.138 -3.402 -1.096 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.288 -2.088 -0.327 1.00 0.00 C ATOM 354 CG2 VAL A 18 3.950 -4.579 -0.137 1.00 0.00 C ATOM 0 H VAL A 18 4.087 -1.725 -2.891 1.00 0.00 H new ATOM 0 HA VAL A 18 2.960 -4.281 -2.618 1.00 0.00 H new ATOM 0 HB VAL A 18 5.058 -3.569 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.114 -2.172 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.490 -1.278 -1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.367 -1.877 0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.783 -4.613 0.565 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.017 -4.455 0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.916 -5.509 -0.705 1.00 0.00 H new ATOM 364 N PHE A 19 1.440 -1.945 -0.863 1.00 0.00 N ATOM 365 CA PHE A 19 0.193 -1.622 -0.191 1.00 0.00 C ATOM 366 C PHE A 19 -1.010 -1.959 -1.075 1.00 0.00 C ATOM 367 O PHE A 19 -2.120 -2.134 -0.577 1.00 0.00 O ATOM 368 CB PHE A 19 0.208 -0.116 0.078 1.00 0.00 C ATOM 369 CG PHE A 19 1.506 0.391 0.710 1.00 0.00 C ATOM 370 CD1 PHE A 19 1.857 -0.013 1.961 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.309 1.244 0.020 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.062 0.457 2.546 1.00 0.00 C ATOM 373 CE2 PHE A 19 3.514 1.715 0.606 1.00 0.00 C ATOM 374 CZ PHE A 19 3.865 1.312 1.857 1.00 0.00 C ATOM 0 H PHE A 19 2.135 -1.198 -0.855 1.00 0.00 H new ATOM 0 HA PHE A 19 0.106 -2.199 0.730 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.043 0.412 -0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.625 0.134 0.735 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.219 -0.691 2.509 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.031 1.563 -0.973 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.341 0.136 3.539 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.152 2.393 0.058 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.781 1.671 2.303 1.00 0.00 H new ATOM 384 N ASN A 20 -0.747 -2.039 -2.371 1.00 0.00 N ATOM 385 CA ASN A 20 -1.794 -2.350 -3.328 1.00 0.00 C ATOM 386 C ASN A 20 -2.219 -3.810 -3.155 1.00 0.00 C ATOM 387 O ASN A 20 -3.386 -4.094 -2.889 1.00 0.00 O ATOM 388 CB ASN A 20 -1.299 -2.170 -4.765 1.00 0.00 C ATOM 389 CG ASN A 20 -2.459 -1.852 -5.710 1.00 0.00 C ATOM 390 OD1 ASN A 20 -3.619 -1.855 -5.332 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.084 -1.579 -6.956 1.00 0.00 N ATOM 0 H ASN A 20 0.176 -1.894 -2.780 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.629 -1.673 -3.146 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.564 -1.366 -4.802 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.794 -3.078 -5.096 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.785 -1.355 -7.662 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.095 -1.594 -7.206 1.00 0.00 H new ATOM 398 N ASP A 21 -1.249 -4.699 -3.314 1.00 0.00 N ATOM 399 CA ASP A 21 -1.508 -6.122 -3.179 1.00 0.00 C ATOM 400 C ASP A 21 -2.192 -6.386 -1.836 1.00 0.00 C ATOM 401 O ASP A 21 -3.270 -6.977 -1.790 1.00 0.00 O ATOM 402 CB ASP A 21 -0.206 -6.924 -3.212 1.00 0.00 C ATOM 403 CG ASP A 21 0.597 -6.800 -4.508 1.00 0.00 C ATOM 404 OD1 ASP A 21 0.569 -5.758 -5.179 1.00 0.00 O ATOM 405 OD2 ASP A 21 1.283 -7.845 -4.827 1.00 0.00 O ATOM 0 H ASP A 21 -0.282 -4.461 -3.535 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.142 -6.430 -4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.422 -6.603 -2.381 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.440 -7.976 -3.047 1.00 0.00 H new ATOM 411 N ALA A 22 -1.538 -5.934 -0.775 1.00 0.00 N ATOM 412 CA ALA A 22 -2.068 -6.115 0.565 1.00 0.00 C ATOM 413 C ALA A 22 -3.455 -5.472 0.649 1.00 0.00 C ATOM 414 O ALA A 22 -4.227 -5.771 1.559 1.00 0.00 O ATOM 415 CB ALA A 22 -1.091 -5.528 1.584 1.00 0.00 C ATOM 0 H ALA A 22 -0.645 -5.443 -0.817 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.180 -7.175 0.795 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.489 -5.664 2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.130 -6.037 1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.956 -4.464 1.388 1.00 0.00 H new ATOM 421 N ARG A 23 -3.728 -4.601 -0.311 1.00 0.00 N ATOM 422 CA ARG A 23 -5.008 -3.915 -0.356 1.00 0.00 C ATOM 423 C ARG A 23 -5.977 -4.659 -1.276 1.00 0.00 C ATOM 424 O ARG A 23 -6.497 -4.084 -2.233 1.00 0.00 O ATOM 425 CB ARG A 23 -4.844 -2.477 -0.856 1.00 0.00 C ATOM 426 CG ARG A 23 -4.521 -1.528 0.301 1.00 0.00 C ATOM 427 CD ARG A 23 -5.782 -1.184 1.095 1.00 0.00 C ATOM 428 NE ARG A 23 -5.695 0.202 1.606 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.839 0.602 2.570 1.00 0.00 C ATOM 430 NH1 ARG A 23 -3.986 -0.278 3.137 1.00 0.00 N ATOM 431 NH2 ARG A 23 -4.848 1.867 2.950 1.00 0.00 N ATOM 0 H ARG A 23 -3.085 -4.355 -1.063 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.408 -3.893 0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.047 -2.435 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.759 -2.154 -1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.786 -1.990 0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.071 -0.614 -0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.662 -1.292 0.461 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.900 -1.880 1.926 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.322 0.899 1.204 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.985 -1.253 2.837 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.342 0.032 3.865 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.495 2.525 2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.208 2.186 3.677 1.00 0.00 H new ATOM 444 N ASP A 24 -6.193 -5.926 -0.955 1.00 0.00 N ATOM 445 CA ASP A 24 -7.091 -6.754 -1.741 1.00 0.00 C ATOM 446 C ASP A 24 -7.858 -7.694 -0.809 1.00 0.00 C ATOM 447 O ASP A 24 -9.052 -7.508 -0.579 1.00 0.00 O ATOM 448 CB ASP A 24 -6.315 -7.613 -2.743 1.00 0.00 C ATOM 449 CG ASP A 24 -6.036 -6.942 -4.089 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.019 -6.255 -4.261 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.927 -7.152 -4.997 1.00 0.00 O ATOM 0 H ASP A 24 -5.761 -6.399 -0.161 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.770 -6.095 -2.281 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.365 -7.900 -2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.874 -8.532 -2.921 1.00 0.00 H new ATOM 457 N ILE A 25 -7.141 -8.683 -0.295 1.00 0.00 N ATOM 458 CA ILE A 25 -7.739 -9.651 0.607 1.00 0.00 C ATOM 459 C ILE A 25 -6.633 -10.373 1.381 1.00 0.00 C ATOM 460 O ILE A 25 -6.577 -10.296 2.606 1.00 0.00 O ATOM 461 CB ILE A 25 -8.669 -10.594 -0.159 1.00 0.00 C ATOM 462 CG1 ILE A 25 -7.991 -11.127 -1.423 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.005 -9.914 -0.469 1.00 0.00 C ATOM 464 CD1 ILE A 25 -7.531 -12.574 -1.229 1.00 0.00 C ATOM 0 H ILE A 25 -6.151 -8.834 -0.487 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.367 -9.148 1.342 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.884 -11.453 0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -8.684 -11.071 -2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.135 -10.500 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.648 -10.606 -1.014 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.491 -9.625 0.463 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.829 -9.027 -1.077 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.052 -12.929 -2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.820 -12.622 -0.404 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -8.392 -13.202 -1.003 1.00 0.00 H new ATOM 476 N ILE A 26 -5.781 -11.057 0.631 1.00 0.00 N ATOM 477 CA ILE A 26 -4.680 -11.791 1.230 1.00 0.00 C ATOM 478 C ILE A 26 -3.407 -11.547 0.418 1.00 0.00 C ATOM 479 O ILE A 26 -2.704 -12.490 0.059 1.00 0.00 O ATOM 480 CB ILE A 26 -5.041 -13.271 1.378 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.279 -13.449 2.259 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.848 -14.077 1.897 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.340 -14.294 1.550 1.00 0.00 C ATOM 0 H ILE A 26 -5.831 -11.118 -0.386 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.487 -11.430 2.240 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.290 -13.662 0.391 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.996 -13.926 3.197 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.694 -12.473 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.131 -15.125 1.993 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.017 -13.988 1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.545 -13.692 2.871 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.209 -14.405 2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.638 -13.802 0.624 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.929 -15.278 1.322 1.00 0.00 H new ATOM 495 N GLN A 27 -3.149 -10.275 0.152 1.00 0.00 N ATOM 496 CA GLN A 27 -1.972 -9.894 -0.612 1.00 0.00 C ATOM 497 C GLN A 27 -2.051 -10.467 -2.029 1.00 0.00 C ATOM 498 O GLN A 27 -1.088 -10.384 -2.790 1.00 0.00 O ATOM 499 CB GLN A 27 -0.691 -10.346 0.092 1.00 0.00 C ATOM 500 CG GLN A 27 0.549 -9.822 -0.636 1.00 0.00 C ATOM 501 CD GLN A 27 1.441 -10.976 -1.097 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.491 -11.245 -0.536 1.00 0.00 O ATOM 503 NE2 GLN A 27 0.968 -11.641 -2.146 1.00 0.00 N ATOM 0 H GLN A 27 -3.734 -9.495 0.451 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.944 -8.807 -0.682 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.692 -9.987 1.121 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.660 -11.435 0.134 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.245 -9.226 -1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.112 -9.164 0.025 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.082 -11.364 -2.568 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.491 -12.429 -2.529 1.00 0.00 H new ATOM 512 N ARG A 28 -3.206 -11.038 -2.339 1.00 0.00 N ATOM 513 CA ARG A 28 -3.422 -11.625 -3.651 1.00 0.00 C ATOM 514 C ARG A 28 -2.635 -12.930 -3.784 1.00 0.00 C ATOM 515 O ARG A 28 -1.820 -13.078 -4.693 1.00 0.00 O ATOM 516 CB ARG A 28 -2.995 -10.664 -4.761 1.00 0.00 C ATOM 517 CG ARG A 28 -3.565 -9.264 -4.525 1.00 0.00 C ATOM 518 CD ARG A 28 -4.324 -8.767 -5.757 1.00 0.00 C ATOM 519 NE ARG A 28 -3.846 -7.418 -6.136 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.341 -6.702 -7.167 1.00 0.00 C ATOM 521 NH1 ARG A 28 -5.335 -7.200 -7.933 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.839 -5.507 -7.416 1.00 0.00 N ATOM 0 H ARG A 28 -4.002 -11.107 -1.705 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.488 -11.828 -3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.907 -10.615 -4.805 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.336 -11.042 -5.725 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.233 -9.280 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.756 -8.573 -4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.180 -9.459 -6.587 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.393 -8.738 -5.548 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.095 -7.004 -5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.718 -8.124 -7.734 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.703 -6.652 -8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.088 -5.138 -6.833 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.202 -4.953 -8.192 1.00 0.00 H new ATOM 535 N MET A 29 -2.909 -13.845 -2.865 1.00 0.00 N ATOM 536 CA MET A 29 -2.236 -15.134 -2.869 1.00 0.00 C ATOM 537 C MET A 29 -3.179 -16.245 -2.404 1.00 0.00 C ATOM 538 O MET A 29 -3.211 -17.323 -2.995 1.00 0.00 O ATOM 539 CB MET A 29 -1.018 -15.077 -1.943 1.00 0.00 C ATOM 540 CG MET A 29 -1.424 -15.322 -0.488 1.00 0.00 C ATOM 541 SD MET A 29 0.010 -15.218 0.570 1.00 0.00 S ATOM 542 CE MET A 29 0.034 -16.879 1.223 1.00 0.00 C ATOM 0 H MET A 29 -3.587 -13.720 -2.113 1.00 0.00 H new ATOM 0 HA MET A 29 -1.919 -15.355 -3.888 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.287 -15.824 -2.251 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.535 -14.104 -2.031 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.168 -14.587 -0.180 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.887 -16.304 -0.391 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.875 -16.988 1.908 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.897 -17.074 1.756 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.139 -17.590 0.404 1.00 0.00 H new ATOM 552 N HIS A 30 -3.923 -15.945 -1.350 1.00 0.00 N ATOM 553 CA HIS A 30 -4.863 -16.905 -0.799 1.00 0.00 C ATOM 554 C HIS A 30 -6.257 -16.647 -1.377 1.00 0.00 C ATOM 555 O HIS A 30 -7.241 -17.225 -0.916 1.00 0.00 O ATOM 556 CB HIS A 30 -4.841 -16.872 0.730 1.00 0.00 C ATOM 557 CG HIS A 30 -5.530 -18.049 1.379 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.490 -19.327 0.851 1.00 0.00 N ATOM 559 CD2 HIS A 30 -6.277 -18.127 2.519 1.00 0.00 C ATOM 560 CE1 HIS A 30 -6.185 -20.129 1.644 1.00 0.00 C ATOM 561 NE2 HIS A 30 -6.672 -19.384 2.676 1.00 0.00 N ATOM 0 H HIS A 30 -3.894 -15.049 -0.863 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.568 -17.914 -1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.805 -16.839 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.317 -15.952 1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.507 -17.305 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.339 -21.188 1.498 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.246 -19.735 3.443 1.00 0.00 H new ATOM 569 N LEU A 31 -6.296 -15.781 -2.379 1.00 0.00 N ATOM 570 CA LEU A 31 -7.553 -15.440 -3.025 1.00 0.00 C ATOM 571 C LEU A 31 -8.192 -16.711 -3.589 1.00 0.00 C ATOM 572 O LEU A 31 -7.897 -17.813 -3.132 1.00 0.00 O ATOM 573 CB LEU A 31 -7.337 -14.344 -4.070 1.00 0.00 C ATOM 574 CG LEU A 31 -7.002 -14.822 -5.485 1.00 0.00 C ATOM 575 CD1 LEU A 31 -8.048 -14.337 -6.489 1.00 0.00 C ATOM 576 CD2 LEU A 31 -5.585 -14.405 -5.883 1.00 0.00 C ATOM 0 H LEU A 31 -5.478 -15.305 -2.759 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.254 -15.025 -2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.238 -13.733 -4.118 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.531 -13.696 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.030 -15.912 -5.494 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.786 -14.690 -7.486 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.027 -14.727 -6.211 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.077 -13.247 -6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.372 -14.757 -6.892 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.503 -13.318 -5.853 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.868 -14.842 -5.188 1.00 0.00 H new ATOM 588 N ARG A 32 -9.057 -16.513 -4.572 1.00 0.00 N ATOM 589 CA ARG A 32 -9.741 -17.629 -5.202 1.00 0.00 C ATOM 590 C ARG A 32 -10.581 -17.138 -6.384 1.00 0.00 C ATOM 591 O ARG A 32 -10.575 -17.750 -7.451 1.00 0.00 O ATOM 592 CB ARG A 32 -10.650 -18.351 -4.206 1.00 0.00 C ATOM 593 CG ARG A 32 -10.009 -19.654 -3.723 1.00 0.00 C ATOM 594 CD ARG A 32 -10.590 -20.859 -4.465 1.00 0.00 C ATOM 595 NE ARG A 32 -12.027 -21.006 -4.144 1.00 0.00 N ATOM 596 CZ ARG A 32 -12.700 -22.176 -4.202 1.00 0.00 C ATOM 597 NH1 ARG A 32 -12.070 -23.311 -4.572 1.00 0.00 N ATOM 598 NH2 ARG A 32 -13.983 -22.191 -3.894 1.00 0.00 N ATOM 0 H ARG A 32 -9.300 -15.596 -4.948 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.981 -18.326 -5.555 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.849 -17.702 -3.353 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.610 -18.566 -4.674 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.931 -19.612 -3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.173 -19.769 -2.651 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.460 -20.732 -5.540 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.052 -21.764 -4.184 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.542 -20.172 -3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.078 -23.289 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.585 -24.190 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.451 -21.328 -3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.507 -23.066 -3.932 1.00 0.00 H new ATOM 611 N GLN A 33 -11.283 -16.038 -6.154 1.00 0.00 N ATOM 612 CA GLN A 33 -12.124 -15.458 -7.187 1.00 0.00 C ATOM 613 C GLN A 33 -12.889 -16.557 -7.927 1.00 0.00 C ATOM 614 O GLN A 33 -12.569 -16.880 -9.069 1.00 0.00 O ATOM 615 CB GLN A 33 -11.298 -14.615 -8.159 1.00 0.00 C ATOM 616 CG GLN A 33 -11.988 -13.282 -8.453 1.00 0.00 C ATOM 617 CD GLN A 33 -11.052 -12.105 -8.170 1.00 0.00 C ATOM 618 OE1 GLN A 33 -10.402 -12.198 -7.013 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -10.927 -11.176 -8.949 1.00 0.00 N flip ATOM 0 H GLN A 33 -11.287 -15.533 -5.268 1.00 0.00 H new ATOM 0 HA GLN A 33 -12.847 -14.797 -6.710 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.310 -14.432 -7.737 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.151 -15.165 -9.088 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.306 -13.255 -9.495 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.887 -13.191 -7.843 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.456 -11.167 -9.821 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -10.293 -10.408 -8.729 1.00 0.00 H new ATOM 628 N TYR A 34 -13.887 -17.101 -7.245 1.00 0.00 N ATOM 629 CA TYR A 34 -14.700 -18.157 -7.824 1.00 0.00 C ATOM 630 C TYR A 34 -15.870 -17.574 -8.619 1.00 0.00 C ATOM 631 O TYR A 34 -16.977 -18.108 -8.584 1.00 0.00 O ATOM 632 CB TYR A 34 -15.251 -18.960 -6.643 1.00 0.00 C ATOM 633 CG TYR A 34 -16.532 -18.379 -6.040 1.00 0.00 C ATOM 634 CD1 TYR A 34 -16.756 -17.018 -6.077 1.00 0.00 C ATOM 635 CD2 TYR A 34 -17.462 -19.216 -5.459 1.00 0.00 C ATOM 636 CE1 TYR A 34 -17.962 -16.470 -5.509 1.00 0.00 C ATOM 637 CE2 TYR A 34 -18.668 -18.669 -4.890 1.00 0.00 C ATOM 638 CZ TYR A 34 -18.857 -17.324 -4.944 1.00 0.00 C ATOM 639 OH TYR A 34 -19.995 -16.807 -4.407 1.00 0.00 O ATOM 0 H TYR A 34 -14.151 -16.830 -6.298 1.00 0.00 H new ATOM 0 HA TYR A 34 -14.108 -18.768 -8.505 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -15.446 -19.981 -6.971 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.488 -19.015 -5.866 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -16.027 -16.363 -6.532 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -17.286 -20.281 -5.430 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -18.150 -15.407 -5.532 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -19.404 -19.313 -4.432 1.00 0.00 H new ATOM 0 HH TYR A 34 -20.542 -17.532 -4.040 1.00 0.00 H new ATOM 649 N GLU A 35 -15.584 -16.486 -9.321 1.00 0.00 N ATOM 650 CA GLU A 35 -16.598 -15.825 -10.124 1.00 0.00 C ATOM 651 C GLU A 35 -17.189 -16.803 -11.141 1.00 0.00 C ATOM 652 O GLU A 35 -17.082 -18.018 -10.975 1.00 0.00 O ATOM 653 CB GLU A 35 -16.027 -14.589 -10.820 1.00 0.00 C ATOM 654 CG GLU A 35 -17.075 -13.479 -10.917 1.00 0.00 C ATOM 655 CD GLU A 35 -16.900 -12.669 -12.202 1.00 0.00 C ATOM 656 OE1 GLU A 35 -16.690 -13.251 -13.277 1.00 0.00 O ATOM 657 OE2 GLU A 35 -16.991 -11.391 -12.059 1.00 0.00 O ATOM 0 H GLU A 35 -14.664 -16.046 -9.350 1.00 0.00 H new ATOM 0 HA GLU A 35 -17.397 -15.491 -9.462 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -15.159 -14.227 -10.270 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -15.683 -14.857 -11.819 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.074 -13.914 -10.891 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -16.992 -12.819 -10.053 1.00 0.00 H new ATOM 665 N LEU A 36 -17.801 -16.237 -12.171 1.00 0.00 N ATOM 666 CA LEU A 36 -18.410 -17.044 -13.215 1.00 0.00 C ATOM 667 C LEU A 36 -17.499 -18.232 -13.533 1.00 0.00 C ATOM 668 O LEU A 36 -17.973 -19.290 -13.943 1.00 0.00 O ATOM 669 CB LEU A 36 -18.743 -16.182 -14.434 1.00 0.00 C ATOM 670 CG LEU A 36 -17.672 -16.117 -15.524 1.00 0.00 C ATOM 671 CD1 LEU A 36 -16.312 -15.737 -14.935 1.00 0.00 C ATOM 672 CD2 LEU A 36 -17.610 -17.429 -16.308 1.00 0.00 C ATOM 0 H LEU A 36 -17.888 -15.230 -12.305 1.00 0.00 H new ATOM 0 HA LEU A 36 -19.361 -17.453 -12.873 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -19.664 -16.559 -14.880 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -18.946 -15.167 -14.092 1.00 0.00 H new ATOM 0 HG LEU A 36 -17.948 -15.332 -16.228 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -15.569 -15.698 -15.731 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -16.383 -14.760 -14.456 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -16.014 -16.482 -14.197 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -16.841 -17.357 -17.077 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -17.369 -18.247 -15.629 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -18.575 -17.619 -16.777 1.00 0.00 H new ATOM 684 N LEU A 37 -16.208 -18.015 -13.333 1.00 0.00 N ATOM 685 CA LEU A 37 -15.225 -19.055 -13.593 1.00 0.00 C ATOM 686 C LEU A 37 -15.615 -19.811 -14.864 1.00 0.00 C ATOM 687 O LEU A 37 -15.175 -19.463 -15.958 1.00 0.00 O ATOM 688 CB LEU A 37 -15.060 -19.955 -12.368 1.00 0.00 C ATOM 689 CG LEU A 37 -16.321 -20.683 -11.896 1.00 0.00 C ATOM 690 CD1 LEU A 37 -16.656 -21.854 -12.821 1.00 0.00 C ATOM 691 CD2 LEU A 37 -16.184 -21.126 -10.438 1.00 0.00 C ATOM 0 H LEU A 37 -15.819 -17.135 -12.994 1.00 0.00 H new ATOM 0 HA LEU A 37 -14.243 -18.616 -13.771 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -14.296 -20.700 -12.589 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -14.685 -19.348 -11.544 1.00 0.00 H new ATOM 0 HG LEU A 37 -17.157 -19.985 -11.944 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -17.556 -22.354 -12.463 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -16.825 -21.483 -13.832 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -15.826 -22.561 -12.828 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -17.093 -21.641 -10.127 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -15.334 -21.801 -10.341 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -16.027 -20.252 -9.805 1.00 0.00 H new TER 703 LEU A 37