USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 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+ -176:sc= -0.194 (180deg=-0.219) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -146:sc= 0.236 (180deg=0.00898) USER MOD Single : A 8 GLN : amide:sc= -2.89! C(o=-2.9!,f=-3.1!) USER MOD Single : A 9 ASN : amide:sc= -0.185 X(o=-0.19,f=-0.054) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -103:sc= -0.602 (180deg=-1.83!) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0434) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc=-0.00141 (180deg=-0.126) USER MOD Single : A 20 ASN : amide:sc= -5.38! C(o=-5.4!,f=-12!) USER MOD Single : A 27 GLN : amide:sc= -0.0336 K(o=-0.034,f=-4.5!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.32) USER MOD Single : A 33 GLN :FLIP amide:sc= -7.47! C(o=-12!,f=-7.5!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 16.309 -20.751 -3.731 1.00 0.00 N ATOM 2 CA ARG A 1 16.818 -19.953 -2.630 1.00 0.00 C ATOM 3 C ARG A 1 17.159 -18.541 -3.110 1.00 0.00 C ATOM 4 O ARG A 1 17.593 -17.701 -2.323 1.00 0.00 O ATOM 5 CB ARG A 1 18.067 -20.592 -2.018 1.00 0.00 C ATOM 6 CG ARG A 1 17.900 -20.788 -0.510 1.00 0.00 C ATOM 7 CD ARG A 1 17.138 -22.081 -0.207 1.00 0.00 C ATOM 8 NE ARG A 1 16.052 -21.814 0.762 1.00 0.00 N ATOM 9 CZ ARG A 1 15.537 -22.741 1.597 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.006 -24.007 1.589 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.568 -22.391 2.422 1.00 0.00 N ATOM 0 H1 ARG A 1 16.018 -21.685 -3.378 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.490 -20.272 -4.158 1.00 0.00 H new ATOM 0 H3 ARG A 1 17.053 -20.869 -4.448 1.00 0.00 H new ATOM 0 HA ARG A 1 16.039 -19.903 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 1 18.258 -21.554 -2.494 1.00 0.00 H new ATOM 0 HB3 ARG A 1 18.935 -19.962 -2.212 1.00 0.00 H new ATOM 0 HG2 ARG A 1 18.879 -20.818 -0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 1 17.365 -19.938 -0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.722 -22.492 -1.127 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.821 -22.829 0.196 1.00 0.00 H new ATOM 0 HE ARG A 1 15.668 -20.870 0.801 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.755 -24.269 0.949 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.611 -24.701 2.223 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.220 -21.432 2.422 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.168 -23.079 3.060 1.00 0.00 H new ATOM 24 N GLN A 2 16.951 -18.323 -4.400 1.00 0.00 N ATOM 25 CA GLN A 2 17.231 -17.027 -4.995 1.00 0.00 C ATOM 26 C GLN A 2 16.160 -16.676 -6.030 1.00 0.00 C ATOM 27 O GLN A 2 16.481 -16.287 -7.152 1.00 0.00 O ATOM 28 CB GLN A 2 18.627 -17.002 -5.619 1.00 0.00 C ATOM 29 CG GLN A 2 18.708 -17.943 -6.822 1.00 0.00 C ATOM 30 CD GLN A 2 20.059 -18.660 -6.868 1.00 0.00 C ATOM 31 OE1 GLN A 2 20.287 -19.654 -6.199 1.00 0.00 O ATOM 32 NE2 GLN A 2 20.939 -18.101 -7.694 1.00 0.00 N ATOM 0 H GLN A 2 16.592 -19.022 -5.050 1.00 0.00 H new ATOM 0 HA GLN A 2 17.207 -16.274 -4.208 1.00 0.00 H new ATOM 0 HB2 GLN A 2 18.872 -15.986 -5.930 1.00 0.00 H new ATOM 0 HB3 GLN A 2 19.367 -17.294 -4.874 1.00 0.00 H new ATOM 0 HG2 GLN A 2 17.904 -18.677 -6.768 1.00 0.00 H new ATOM 0 HG3 GLN A 2 18.561 -17.377 -7.742 1.00 0.00 H new ATOM 0 HE21 GLN A 2 20.683 -17.269 -8.225 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.870 -18.505 -7.796 1.00 0.00 H new ATOM 41 N ILE A 3 14.911 -16.827 -5.616 1.00 0.00 N ATOM 42 CA ILE A 3 13.791 -16.530 -6.494 1.00 0.00 C ATOM 43 C ILE A 3 13.336 -15.087 -6.263 1.00 0.00 C ATOM 44 O ILE A 3 12.380 -14.627 -6.884 1.00 0.00 O ATOM 45 CB ILE A 3 12.678 -17.563 -6.309 1.00 0.00 C ATOM 46 CG1 ILE A 3 13.196 -18.803 -5.580 1.00 0.00 C ATOM 47 CG2 ILE A 3 12.029 -17.915 -7.650 1.00 0.00 C ATOM 48 CD1 ILE A 3 13.056 -18.647 -4.064 1.00 0.00 C ATOM 0 H ILE A 3 14.649 -17.151 -4.685 1.00 0.00 H new ATOM 0 HA ILE A 3 14.094 -16.605 -7.538 1.00 0.00 H new ATOM 0 HB ILE A 3 11.903 -17.122 -5.682 1.00 0.00 H new ATOM 0 HG12 ILE A 3 12.643 -19.682 -5.911 1.00 0.00 H new ATOM 0 HG13 ILE A 3 14.242 -18.970 -5.837 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.241 -18.651 -7.491 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.601 -17.016 -8.094 1.00 0.00 H new ATOM 0 HG23 ILE A 3 12.782 -18.329 -8.321 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.432 -19.543 -3.570 1.00 0.00 H new ATOM 0 HD12 ILE A 3 13.630 -17.782 -3.733 1.00 0.00 H new ATOM 0 HD13 ILE A 3 12.006 -18.505 -3.808 1.00 0.00 H new ATOM 60 N LYS A 4 14.044 -14.413 -5.369 1.00 0.00 N ATOM 61 CA LYS A 4 13.725 -13.032 -5.049 1.00 0.00 C ATOM 62 C LYS A 4 14.740 -12.109 -5.724 1.00 0.00 C ATOM 63 O LYS A 4 14.818 -10.924 -5.402 1.00 0.00 O ATOM 64 CB LYS A 4 13.633 -12.841 -3.534 1.00 0.00 C ATOM 65 CG LYS A 4 15.003 -13.015 -2.874 1.00 0.00 C ATOM 66 CD LYS A 4 15.242 -14.474 -2.482 1.00 0.00 C ATOM 67 CE LYS A 4 15.156 -14.656 -0.966 1.00 0.00 C ATOM 68 NZ LYS A 4 16.219 -15.570 -0.492 1.00 0.00 N ATOM 0 H LYS A 4 14.837 -14.797 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 4 12.743 -12.767 -5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.242 -11.848 -3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.930 -13.561 -3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 4 15.785 -12.686 -3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 4 15.067 -12.382 -1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 4 14.505 -15.111 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 4 16.223 -14.793 -2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 4 15.253 -13.689 -0.472 1.00 0.00 H new ATOM 0 HE3 LYS A 4 14.178 -15.055 -0.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 15.865 -16.127 0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 16.495 -16.211 -1.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 17.045 -15.015 -0.191 1.00 0.00 H new ATOM 81 N ILE A 5 15.495 -12.686 -6.649 1.00 0.00 N ATOM 82 CA ILE A 5 16.501 -11.929 -7.372 1.00 0.00 C ATOM 83 C ILE A 5 15.837 -10.743 -8.073 1.00 0.00 C ATOM 84 O ILE A 5 15.698 -9.670 -7.487 1.00 0.00 O ATOM 85 CB ILE A 5 17.281 -12.845 -8.319 1.00 0.00 C ATOM 86 CG1 ILE A 5 18.003 -13.949 -7.543 1.00 0.00 C ATOM 87 CG2 ILE A 5 18.242 -12.037 -9.195 1.00 0.00 C ATOM 88 CD1 ILE A 5 19.378 -13.475 -7.068 1.00 0.00 C ATOM 0 H ILE A 5 15.429 -13.669 -6.913 1.00 0.00 H new ATOM 0 HA ILE A 5 17.238 -11.518 -6.682 1.00 0.00 H new ATOM 0 HB ILE A 5 16.570 -13.333 -8.986 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.401 -14.249 -6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.116 -14.829 -8.176 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.784 -12.711 -9.858 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.676 -11.320 -9.790 1.00 0.00 H new ATOM 0 HG23 ILE A 5 18.951 -11.504 -8.561 1.00 0.00 H new ATOM 0 HD11 ILE A 5 19.870 -14.278 -6.519 1.00 0.00 H new ATOM 0 HD12 ILE A 5 19.985 -13.199 -7.930 1.00 0.00 H new ATOM 0 HD13 ILE A 5 19.259 -12.610 -6.416 1.00 0.00 H new ATOM 100 N TRP A 6 15.443 -10.975 -9.317 1.00 0.00 N ATOM 101 CA TRP A 6 14.797 -9.939 -10.103 1.00 0.00 C ATOM 102 C TRP A 6 13.385 -9.736 -9.548 1.00 0.00 C ATOM 103 O TRP A 6 12.782 -10.668 -9.018 1.00 0.00 O ATOM 104 CB TRP A 6 14.808 -10.294 -11.591 1.00 0.00 C ATOM 105 CG TRP A 6 16.035 -11.093 -12.031 1.00 0.00 C ATOM 106 CD1 TRP A 6 17.122 -10.649 -12.679 1.00 0.00 C ATOM 107 CD2 TRP A 6 16.260 -12.505 -11.830 1.00 0.00 C ATOM 108 NE1 TRP A 6 18.026 -11.666 -12.908 1.00 0.00 N ATOM 109 CE2 TRP A 6 17.485 -12.831 -12.374 1.00 0.00 C ATOM 110 CE3 TRP A 6 15.454 -13.474 -11.207 1.00 0.00 C ATOM 111 CZ2 TRP A 6 18.014 -14.126 -12.352 1.00 0.00 C ATOM 112 CZ3 TRP A 6 15.998 -14.764 -11.192 1.00 0.00 C ATOM 113 CH2 TRP A 6 17.229 -15.108 -11.737 1.00 0.00 C ATOM 0 H TRP A 6 15.559 -11.866 -9.799 1.00 0.00 H new ATOM 0 HA TRP A 6 15.341 -8.998 -10.023 1.00 0.00 H new ATOM 0 HB2 TRP A 6 13.911 -10.868 -11.824 1.00 0.00 H new ATOM 0 HB3 TRP A 6 14.758 -9.374 -12.174 1.00 0.00 H new ATOM 0 HD1 TRP A 6 17.271 -9.624 -12.984 1.00 0.00 H new ATOM 0 HE1 TRP A 6 18.925 -11.579 -13.382 1.00 0.00 H new ATOM 0 HE3 TRP A 6 14.492 -13.242 -10.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 18.976 -14.355 -12.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 15.420 -15.547 -10.724 1.00 0.00 H new ATOM 0 HH2 TRP A 6 17.578 -16.129 -11.686 1.00 0.00 H new ATOM 124 N PHE A 7 12.899 -8.512 -9.688 1.00 0.00 N ATOM 125 CA PHE A 7 11.571 -8.173 -9.207 1.00 0.00 C ATOM 126 C PHE A 7 11.562 -8.020 -7.684 1.00 0.00 C ATOM 127 O PHE A 7 10.549 -7.635 -7.102 1.00 0.00 O ATOM 128 CB PHE A 7 10.647 -9.328 -9.597 1.00 0.00 C ATOM 129 CG PHE A 7 9.278 -8.883 -10.114 1.00 0.00 C ATOM 130 CD1 PHE A 7 8.355 -8.381 -9.252 1.00 0.00 C ATOM 131 CD2 PHE A 7 8.985 -8.989 -11.439 1.00 0.00 C ATOM 132 CE1 PHE A 7 7.085 -7.966 -9.733 1.00 0.00 C ATOM 133 CE2 PHE A 7 7.714 -8.575 -11.919 1.00 0.00 C ATOM 134 CZ PHE A 7 6.790 -8.072 -11.056 1.00 0.00 C ATOM 0 H PHE A 7 13.402 -7.742 -10.128 1.00 0.00 H new ATOM 0 HA PHE A 7 11.247 -7.228 -9.642 1.00 0.00 H new ATOM 0 HB2 PHE A 7 11.136 -9.928 -10.365 1.00 0.00 H new ATOM 0 HB3 PHE A 7 10.504 -9.974 -8.731 1.00 0.00 H new ATOM 0 HD1 PHE A 7 8.588 -8.298 -8.201 1.00 0.00 H new ATOM 0 HD2 PHE A 7 9.718 -9.387 -12.125 1.00 0.00 H new ATOM 0 HE1 PHE A 7 6.353 -7.566 -9.047 1.00 0.00 H new ATOM 0 HE2 PHE A 7 7.481 -8.660 -12.970 1.00 0.00 H new ATOM 0 HZ PHE A 7 5.824 -7.757 -11.421 1.00 0.00 H new ATOM 144 N GLN A 8 12.701 -8.331 -7.084 1.00 0.00 N ATOM 145 CA GLN A 8 12.837 -8.233 -5.640 1.00 0.00 C ATOM 146 C GLN A 8 14.206 -7.657 -5.274 1.00 0.00 C ATOM 147 O GLN A 8 14.610 -7.698 -4.113 1.00 0.00 O ATOM 148 CB GLN A 8 12.617 -9.593 -4.975 1.00 0.00 C ATOM 149 CG GLN A 8 11.236 -9.669 -4.323 1.00 0.00 C ATOM 150 CD GLN A 8 11.014 -11.030 -3.663 1.00 0.00 C ATOM 151 OE1 GLN A 8 11.234 -11.217 -2.477 1.00 0.00 O ATOM 152 NE2 GLN A 8 10.569 -11.968 -4.493 1.00 0.00 N ATOM 0 H GLN A 8 13.538 -8.651 -7.571 1.00 0.00 H new ATOM 0 HA GLN A 8 12.069 -7.556 -5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.716 -10.385 -5.717 1.00 0.00 H new ATOM 0 HB3 GLN A 8 13.388 -9.763 -4.223 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.138 -8.880 -3.578 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.466 -9.495 -5.074 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.406 -11.744 -5.475 1.00 0.00 H new ATOM 0 HE22 GLN A 8 10.391 -12.911 -4.148 1.00 0.00 H new ATOM 161 N ASN A 9 14.882 -7.133 -6.286 1.00 0.00 N ATOM 162 CA ASN A 9 16.198 -6.550 -6.084 1.00 0.00 C ATOM 163 C ASN A 9 16.095 -5.027 -6.179 1.00 0.00 C ATOM 164 O ASN A 9 16.963 -4.311 -5.681 1.00 0.00 O ATOM 165 CB ASN A 9 17.181 -7.025 -7.156 1.00 0.00 C ATOM 166 CG ASN A 9 18.410 -7.680 -6.522 1.00 0.00 C ATOM 167 OD1 ASN A 9 19.544 -7.322 -6.789 1.00 0.00 O ATOM 168 ND2 ASN A 9 18.121 -8.660 -5.670 1.00 0.00 N ATOM 0 H ASN A 9 14.544 -7.100 -7.248 1.00 0.00 H new ATOM 0 HA ASN A 9 16.558 -6.859 -5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 9 16.687 -7.736 -7.818 1.00 0.00 H new ATOM 0 HB3 ASN A 9 17.491 -6.180 -7.770 1.00 0.00 H new ATOM 0 HD21 ASN A 9 18.872 -9.161 -5.196 1.00 0.00 H new ATOM 0 HD22 ASN A 9 17.148 -8.910 -5.491 1.00 0.00 H new ATOM 175 N ARG A 10 15.027 -4.576 -6.820 1.00 0.00 N ATOM 176 CA ARG A 10 14.801 -3.150 -6.986 1.00 0.00 C ATOM 177 C ARG A 10 13.349 -2.801 -6.652 1.00 0.00 C ATOM 178 O ARG A 10 13.086 -1.819 -5.960 1.00 0.00 O ATOM 179 CB ARG A 10 15.108 -2.706 -8.417 1.00 0.00 C ATOM 180 CG ARG A 10 16.134 -3.634 -9.070 1.00 0.00 C ATOM 181 CD ARG A 10 15.444 -4.700 -9.925 1.00 0.00 C ATOM 182 NE ARG A 10 16.351 -5.850 -10.129 1.00 0.00 N ATOM 183 CZ ARG A 10 17.280 -5.917 -11.107 1.00 0.00 C ATOM 184 NH1 ARG A 10 17.433 -4.897 -11.977 1.00 0.00 N ATOM 185 NH2 ARG A 10 18.039 -6.994 -11.197 1.00 0.00 N ATOM 0 H ARG A 10 14.309 -5.173 -7.231 1.00 0.00 H new ATOM 0 HA ARG A 10 15.471 -2.627 -6.304 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.190 -2.701 -9.005 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.488 -1.684 -8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.815 -3.050 -9.690 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.737 -4.115 -8.300 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.527 -5.031 -9.438 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.158 -4.277 -10.888 1.00 0.00 H new ATOM 0 HE ARG A 10 16.270 -6.642 -9.491 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.845 -4.067 -11.899 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.137 -4.956 -12.713 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.919 -7.759 -10.534 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.745 -7.060 -11.930 1.00 0.00 H new ATOM 198 N ARG A 11 12.444 -3.626 -7.160 1.00 0.00 N ATOM 199 CA ARG A 11 11.026 -3.418 -6.924 1.00 0.00 C ATOM 200 C ARG A 11 10.755 -3.247 -5.427 1.00 0.00 C ATOM 201 O ARG A 11 9.729 -2.692 -5.039 1.00 0.00 O ATOM 202 CB ARG A 11 10.201 -4.592 -7.454 1.00 0.00 C ATOM 203 CG ARG A 11 8.724 -4.211 -7.582 1.00 0.00 C ATOM 204 CD ARG A 11 7.823 -5.314 -7.022 1.00 0.00 C ATOM 205 NE ARG A 11 6.420 -5.079 -7.432 1.00 0.00 N ATOM 206 CZ ARG A 11 5.407 -5.936 -7.188 1.00 0.00 C ATOM 207 NH1 ARG A 11 5.633 -7.095 -6.533 1.00 0.00 N ATOM 208 NH2 ARG A 11 4.192 -5.624 -7.600 1.00 0.00 N ATOM 0 H ARG A 11 12.666 -4.439 -7.734 1.00 0.00 H new ATOM 0 HA ARG A 11 10.732 -2.513 -7.455 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.586 -4.902 -8.426 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.303 -5.445 -6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.538 -3.279 -7.049 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.480 -4.034 -8.629 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.158 -6.287 -7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.894 -5.336 -5.935 1.00 0.00 H new ATOM 0 HE ARG A 11 6.206 -4.215 -7.930 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.575 -7.328 -6.219 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.862 -7.738 -6.352 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.031 -4.747 -8.094 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.415 -6.260 -7.424 1.00 0.00 H new ATOM 221 N MET A 12 11.693 -3.736 -4.630 1.00 0.00 N ATOM 222 CA MET A 12 11.569 -3.645 -3.186 1.00 0.00 C ATOM 223 C MET A 12 11.990 -2.262 -2.685 1.00 0.00 C ATOM 224 O MET A 12 12.082 -2.036 -1.479 1.00 0.00 O ATOM 225 CB MET A 12 12.445 -4.715 -2.529 1.00 0.00 C ATOM 226 CG MET A 12 11.917 -5.079 -1.141 1.00 0.00 C ATOM 227 SD MET A 12 13.016 -6.248 -0.358 1.00 0.00 S ATOM 228 CE MET A 12 13.603 -5.257 1.005 1.00 0.00 C ATOM 0 H MET A 12 12.542 -4.197 -4.957 1.00 0.00 H new ATOM 0 HA MET A 12 10.524 -3.804 -2.920 1.00 0.00 H new ATOM 0 HB2 MET A 12 12.470 -5.605 -3.157 1.00 0.00 H new ATOM 0 HB3 MET A 12 13.470 -4.352 -2.449 1.00 0.00 H new ATOM 0 HG2 MET A 12 11.831 -4.181 -0.529 1.00 0.00 H new ATOM 0 HG3 MET A 12 10.917 -5.506 -1.223 1.00 0.00 H new ATOM 0 HE1 MET A 12 14.305 -5.839 1.602 1.00 0.00 H new ATOM 0 HE2 MET A 12 14.103 -4.368 0.620 1.00 0.00 H new ATOM 0 HE3 MET A 12 12.759 -4.958 1.627 1.00 0.00 H new ATOM 238 N LYS A 13 12.233 -1.373 -3.636 1.00 0.00 N ATOM 239 CA LYS A 13 12.642 -0.018 -3.307 1.00 0.00 C ATOM 240 C LYS A 13 11.399 0.859 -3.141 1.00 0.00 C ATOM 241 O LYS A 13 11.227 1.512 -2.113 1.00 0.00 O ATOM 242 CB LYS A 13 13.633 0.510 -4.346 1.00 0.00 C ATOM 243 CG LYS A 13 15.019 -0.107 -4.145 1.00 0.00 C ATOM 244 CD LYS A 13 15.780 0.608 -3.027 1.00 0.00 C ATOM 245 CE LYS A 13 15.707 -0.184 -1.721 1.00 0.00 C ATOM 246 NZ LYS A 13 14.926 0.559 -0.707 1.00 0.00 N ATOM 0 H LYS A 13 12.155 -1.564 -4.635 1.00 0.00 H new ATOM 0 HA LYS A 13 13.174 -0.001 -2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.271 0.281 -5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.700 1.595 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.918 -1.165 -3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.587 -0.045 -5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 13 16.822 0.740 -3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.362 1.603 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.247 -1.155 -1.903 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.713 -0.373 -1.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.574 0.996 -0.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.366 1.300 -1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.288 -0.096 -0.211 1.00 0.00 H new ATOM 259 N TRP A 14 10.563 0.847 -4.169 1.00 0.00 N ATOM 260 CA TRP A 14 9.341 1.633 -4.151 1.00 0.00 C ATOM 261 C TRP A 14 8.204 0.727 -3.675 1.00 0.00 C ATOM 262 O TRP A 14 7.140 0.683 -4.292 1.00 0.00 O ATOM 263 CB TRP A 14 9.072 2.261 -5.520 1.00 0.00 C ATOM 264 CG TRP A 14 9.156 1.273 -6.685 1.00 0.00 C ATOM 265 CD1 TRP A 14 8.147 0.719 -7.371 1.00 0.00 C ATOM 266 CD2 TRP A 14 10.360 0.741 -7.276 1.00 0.00 C ATOM 267 NE1 TRP A 14 8.611 -0.128 -8.358 1.00 0.00 N ATOM 268 CE2 TRP A 14 9.999 -0.114 -8.297 1.00 0.00 C ATOM 269 CE3 TRP A 14 11.710 0.974 -6.958 1.00 0.00 C ATOM 270 CZ2 TRP A 14 10.929 -0.803 -9.085 1.00 0.00 C ATOM 271 CZ3 TRP A 14 12.627 0.278 -7.754 1.00 0.00 C ATOM 272 CH2 TRP A 14 12.280 -0.587 -8.786 1.00 0.00 C ATOM 0 H TRP A 14 10.708 0.305 -5.021 1.00 0.00 H new ATOM 0 HA TRP A 14 9.432 2.471 -3.460 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.081 2.714 -5.512 1.00 0.00 H new ATOM 0 HB3 TRP A 14 9.789 3.065 -5.687 1.00 0.00 H new ATOM 0 HD1 TRP A 14 7.102 0.911 -7.176 1.00 0.00 H new ATOM 0 HE1 TRP A 14 8.040 -0.665 -9.011 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.015 1.638 -6.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.621 -1.465 -9.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 13.678 0.423 -7.553 1.00 0.00 H new ATOM 0 HH2 TRP A 14 13.049 -1.090 -9.354 1.00 0.00 H new ATOM 283 N LYS A 15 8.467 0.026 -2.582 1.00 0.00 N ATOM 284 CA LYS A 15 7.478 -0.877 -2.015 1.00 0.00 C ATOM 285 C LYS A 15 6.344 -0.059 -1.393 1.00 0.00 C ATOM 286 O LYS A 15 6.127 -0.113 -0.184 1.00 0.00 O ATOM 287 CB LYS A 15 8.139 -1.853 -1.040 1.00 0.00 C ATOM 288 CG LYS A 15 8.624 -1.127 0.218 1.00 0.00 C ATOM 289 CD LYS A 15 9.945 -1.717 0.715 1.00 0.00 C ATOM 290 CE LYS A 15 11.081 -0.700 0.585 1.00 0.00 C ATOM 291 NZ LYS A 15 10.913 0.395 1.567 1.00 0.00 N ATOM 0 H LYS A 15 9.350 0.065 -2.074 1.00 0.00 H new ATOM 0 HA LYS A 15 7.035 -1.495 -2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.430 -2.633 -0.763 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.980 -2.346 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.753 -0.066 0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.869 -1.204 1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.842 -2.022 1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.186 -2.613 0.142 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.039 -1.195 0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.097 -0.291 -0.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.796 0.941 1.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.141 1.021 1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.684 -0.006 2.499 1.00 0.00 H new ATOM 304 N LYS A 16 5.652 0.679 -2.249 1.00 0.00 N ATOM 305 CA LYS A 16 4.546 1.507 -1.798 1.00 0.00 C ATOM 306 C LYS A 16 3.420 0.610 -1.282 1.00 0.00 C ATOM 307 O LYS A 16 2.863 0.858 -0.214 1.00 0.00 O ATOM 308 CB LYS A 16 4.108 2.467 -2.907 1.00 0.00 C ATOM 309 CG LYS A 16 3.585 3.779 -2.321 1.00 0.00 C ATOM 310 CD LYS A 16 3.842 4.947 -3.276 1.00 0.00 C ATOM 311 CE LYS A 16 5.314 5.363 -3.249 1.00 0.00 C ATOM 312 NZ LYS A 16 5.622 6.100 -2.003 1.00 0.00 N ATOM 0 H LYS A 16 5.836 0.721 -3.251 1.00 0.00 H new ATOM 0 HA LYS A 16 4.858 2.138 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.949 2.670 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.331 1.999 -3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.516 3.693 -2.125 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.070 3.973 -1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.559 4.662 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.216 5.794 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.949 4.480 -3.323 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.537 5.989 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.542 6.576 -2.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.882 6.809 -1.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.659 5.433 -1.206 1.00 0.00 H new ATOM 325 N ARG A 17 3.118 -0.416 -2.064 1.00 0.00 N ATOM 326 CA ARG A 17 2.068 -1.352 -1.700 1.00 0.00 C ATOM 327 C ARG A 17 2.380 -2.743 -2.256 1.00 0.00 C ATOM 328 O ARG A 17 1.475 -3.548 -2.465 1.00 0.00 O ATOM 329 CB ARG A 17 0.709 -0.890 -2.232 1.00 0.00 C ATOM 330 CG ARG A 17 0.686 -0.905 -3.762 1.00 0.00 C ATOM 331 CD ARG A 17 1.301 0.376 -4.331 1.00 0.00 C ATOM 332 NE ARG A 17 0.441 0.915 -5.408 1.00 0.00 N ATOM 333 CZ ARG A 17 -0.600 1.749 -5.200 1.00 0.00 C ATOM 334 NH1 ARG A 17 -0.919 2.146 -3.950 1.00 0.00 N ATOM 335 NH2 ARG A 17 -1.301 2.169 -6.237 1.00 0.00 N ATOM 0 H ARG A 17 3.583 -0.620 -2.949 1.00 0.00 H new ATOM 0 HA ARG A 17 2.024 -1.394 -0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.077 -1.540 -1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.496 0.116 -1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.236 -1.771 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.341 -1.007 -4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.415 1.117 -3.540 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.298 0.169 -4.720 1.00 0.00 H new ATOM 0 HE ARG A 17 0.648 0.639 -6.368 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.372 1.816 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.707 2.776 -3.801 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.053 1.863 -7.178 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.091 2.799 -6.097 1.00 0.00 H new ATOM 348 N VAL A 18 3.664 -2.981 -2.479 1.00 0.00 N ATOM 349 CA VAL A 18 4.107 -4.260 -3.006 1.00 0.00 C ATOM 350 C VAL A 18 3.660 -5.378 -2.062 1.00 0.00 C ATOM 351 O VAL A 18 2.898 -6.260 -2.455 1.00 0.00 O ATOM 352 CB VAL A 18 5.620 -4.238 -3.234 1.00 0.00 C ATOM 353 CG1 VAL A 18 6.183 -5.657 -3.321 1.00 0.00 C ATOM 354 CG2 VAL A 18 5.975 -3.429 -4.483 1.00 0.00 C ATOM 0 H VAL A 18 4.412 -2.310 -2.304 1.00 0.00 H new ATOM 0 HA VAL A 18 3.650 -4.452 -3.977 1.00 0.00 H new ATOM 0 HB VAL A 18 6.080 -3.748 -2.376 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.260 -5.612 -3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.978 -6.187 -2.391 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.713 -6.185 -4.151 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.056 -3.430 -4.622 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.497 -3.877 -5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.625 -2.404 -4.364 1.00 0.00 H new ATOM 364 N PHE A 19 4.155 -5.306 -0.834 1.00 0.00 N ATOM 365 CA PHE A 19 3.816 -6.301 0.168 1.00 0.00 C ATOM 366 C PHE A 19 2.303 -6.512 0.242 1.00 0.00 C ATOM 367 O PHE A 19 1.840 -7.541 0.732 1.00 0.00 O ATOM 368 CB PHE A 19 4.311 -5.765 1.513 1.00 0.00 C ATOM 369 CG PHE A 19 5.751 -5.248 1.487 1.00 0.00 C ATOM 370 CD1 PHE A 19 6.734 -6.004 0.926 1.00 0.00 C ATOM 371 CD2 PHE A 19 6.048 -4.034 2.023 1.00 0.00 C ATOM 372 CE1 PHE A 19 8.070 -5.524 0.902 1.00 0.00 C ATOM 373 CE2 PHE A 19 7.385 -3.555 1.997 1.00 0.00 C ATOM 374 CZ PHE A 19 8.367 -4.310 1.438 1.00 0.00 C ATOM 0 H PHE A 19 4.788 -4.574 -0.511 1.00 0.00 H new ATOM 0 HA PHE A 19 4.276 -7.256 -0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.652 -4.958 1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.234 -6.557 2.258 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.498 -6.968 0.500 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.268 -3.434 2.468 1.00 0.00 H new ATOM 0 HE1 PHE A 19 8.851 -6.123 0.458 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.621 -2.590 2.422 1.00 0.00 H new ATOM 0 HZ PHE A 19 9.384 -3.946 1.419 1.00 0.00 H new ATOM 384 N ASN A 20 1.574 -5.523 -0.252 1.00 0.00 N ATOM 385 CA ASN A 20 0.123 -5.587 -0.249 1.00 0.00 C ATOM 386 C ASN A 20 -0.351 -6.381 -1.468 1.00 0.00 C ATOM 387 O ASN A 20 -1.143 -7.314 -1.336 1.00 0.00 O ATOM 388 CB ASN A 20 -0.491 -4.188 -0.328 1.00 0.00 C ATOM 389 CG ASN A 20 -1.747 -4.090 0.541 1.00 0.00 C ATOM 390 OD1 ASN A 20 -2.036 -4.950 1.357 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.473 -2.999 0.322 1.00 0.00 N ATOM 0 H ASN A 20 1.962 -4.671 -0.658 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.191 -6.066 0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.240 -3.448 -0.002 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.741 -3.955 -1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.330 -2.842 0.852 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.173 -2.319 -0.376 1.00 0.00 H new ATOM 398 N ASP A 21 0.155 -5.983 -2.626 1.00 0.00 N ATOM 399 CA ASP A 21 -0.208 -6.646 -3.867 1.00 0.00 C ATOM 400 C ASP A 21 0.581 -7.951 -3.992 1.00 0.00 C ATOM 401 O ASP A 21 0.819 -8.434 -5.098 1.00 0.00 O ATOM 402 CB ASP A 21 0.130 -5.772 -5.077 1.00 0.00 C ATOM 403 CG ASP A 21 1.607 -5.395 -5.210 1.00 0.00 C ATOM 404 OD1 ASP A 21 1.946 -4.289 -5.656 1.00 0.00 O ATOM 405 OD2 ASP A 21 2.438 -6.305 -4.828 1.00 0.00 O ATOM 0 H ASP A 21 0.813 -5.211 -2.731 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.281 -6.836 -3.847 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.179 -6.295 -5.982 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.459 -4.857 -5.021 1.00 0.00 H new ATOM 411 N ALA A 22 0.964 -8.486 -2.842 1.00 0.00 N ATOM 412 CA ALA A 22 1.720 -9.727 -2.809 1.00 0.00 C ATOM 413 C ALA A 22 1.185 -10.674 -3.884 1.00 0.00 C ATOM 414 O ALA A 22 1.938 -11.470 -4.444 1.00 0.00 O ATOM 415 CB ALA A 22 1.643 -10.334 -1.406 1.00 0.00 C ATOM 0 H ALA A 22 0.765 -8.083 -1.926 1.00 0.00 H new ATOM 0 HA ALA A 22 2.772 -9.542 -3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.210 -11.265 -1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.062 -9.634 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.602 -10.536 -1.154 1.00 0.00 H new ATOM 421 N ARG A 23 -0.109 -10.558 -4.140 1.00 0.00 N ATOM 422 CA ARG A 23 -0.753 -11.394 -5.139 1.00 0.00 C ATOM 423 C ARG A 23 -2.213 -10.974 -5.321 1.00 0.00 C ATOM 424 O ARG A 23 -3.116 -11.805 -5.241 1.00 0.00 O ATOM 425 CB ARG A 23 -0.700 -12.869 -4.738 1.00 0.00 C ATOM 426 CG ARG A 23 -1.453 -13.110 -3.428 1.00 0.00 C ATOM 427 CD ARG A 23 -2.560 -14.149 -3.615 1.00 0.00 C ATOM 428 NE ARG A 23 -1.967 -15.471 -3.921 1.00 0.00 N ATOM 429 CZ ARG A 23 -1.871 -15.987 -5.165 1.00 0.00 C ATOM 430 NH1 ARG A 23 -2.330 -15.297 -6.231 1.00 0.00 N ATOM 431 NH2 ARG A 23 -1.323 -17.177 -5.323 1.00 0.00 N ATOM 0 H ARG A 23 -0.730 -9.897 -3.673 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.215 -11.264 -6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.135 -13.480 -5.529 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.338 -13.182 -4.627 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.757 -13.449 -2.661 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.884 -12.173 -3.075 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.166 -14.213 -2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.224 -13.843 -4.423 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.609 -16.026 -3.144 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.753 -14.378 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.253 -15.694 -7.167 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.980 -17.692 -4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.243 -17.582 -6.256 1.00 0.00 H new ATOM 444 N ASP A 24 -2.399 -9.685 -5.564 1.00 0.00 N ATOM 445 CA ASP A 24 -3.733 -9.145 -5.758 1.00 0.00 C ATOM 446 C ASP A 24 -3.758 -7.682 -5.311 1.00 0.00 C ATOM 447 O ASP A 24 -3.706 -6.775 -6.140 1.00 0.00 O ATOM 448 CB ASP A 24 -4.764 -9.911 -4.926 1.00 0.00 C ATOM 449 CG ASP A 24 -5.528 -10.998 -5.684 1.00 0.00 C ATOM 450 OD1 ASP A 24 -6.099 -10.748 -6.756 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.524 -12.159 -5.122 1.00 0.00 O ATOM 0 H ASP A 24 -1.647 -8.999 -5.631 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.982 -9.236 -6.815 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.256 -10.370 -4.078 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.483 -9.199 -4.520 1.00 0.00 H new ATOM 457 N ILE A 25 -3.836 -7.497 -4.002 1.00 0.00 N ATOM 458 CA ILE A 25 -3.866 -6.161 -3.434 1.00 0.00 C ATOM 459 C ILE A 25 -3.356 -6.210 -1.992 1.00 0.00 C ATOM 460 O ILE A 25 -2.626 -5.321 -1.558 1.00 0.00 O ATOM 461 CB ILE A 25 -5.264 -5.553 -3.571 1.00 0.00 C ATOM 462 CG1 ILE A 25 -5.488 -5.004 -4.982 1.00 0.00 C ATOM 463 CG2 ILE A 25 -5.507 -4.491 -2.497 1.00 0.00 C ATOM 464 CD1 ILE A 25 -4.334 -4.094 -5.405 1.00 0.00 C ATOM 0 H ILE A 25 -3.879 -8.252 -3.317 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.198 -5.499 -3.985 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.997 -6.344 -3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.582 -5.830 -5.687 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.425 -4.448 -5.016 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.507 -4.075 -2.617 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.418 -4.945 -1.510 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.769 -3.696 -2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.518 -3.717 -6.411 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.258 -3.256 -4.712 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.402 -4.659 -5.394 1.00 0.00 H new ATOM 476 N ILE A 26 -3.761 -7.259 -1.292 1.00 0.00 N ATOM 477 CA ILE A 26 -3.353 -7.437 0.092 1.00 0.00 C ATOM 478 C ILE A 26 -2.883 -8.878 0.299 1.00 0.00 C ATOM 479 O ILE A 26 -3.061 -9.444 1.376 1.00 0.00 O ATOM 480 CB ILE A 26 -4.478 -7.015 1.040 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.764 -5.517 0.918 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.163 -7.423 2.480 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.249 -5.262 0.648 1.00 0.00 C ATOM 0 H ILE A 26 -4.367 -7.994 -1.656 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.509 -6.789 0.327 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.387 -7.541 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.465 -5.010 1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.166 -5.094 0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.978 -7.111 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.048 -8.506 2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.238 -6.943 2.800 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.425 -4.189 0.566 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.539 -5.750 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.842 -5.665 1.469 1.00 0.00 H new ATOM 495 N GLN A 27 -2.289 -9.429 -0.749 1.00 0.00 N ATOM 496 CA GLN A 27 -1.791 -10.793 -0.695 1.00 0.00 C ATOM 497 C GLN A 27 -2.956 -11.780 -0.596 1.00 0.00 C ATOM 498 O GLN A 27 -2.744 -12.988 -0.511 1.00 0.00 O ATOM 499 CB GLN A 27 -0.817 -10.975 0.470 1.00 0.00 C ATOM 500 CG GLN A 27 -0.299 -12.414 0.532 1.00 0.00 C ATOM 501 CD GLN A 27 0.944 -12.511 1.419 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.026 -12.072 1.067 1.00 0.00 O ATOM 503 NE2 GLN A 27 0.729 -13.110 2.587 1.00 0.00 N ATOM 0 H GLN A 27 -2.141 -8.956 -1.640 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.246 -10.997 -1.616 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.021 -10.287 0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.314 -10.723 1.407 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.079 -13.069 0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.061 -12.762 -0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.202 -13.455 2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.495 -13.224 3.250 1.00 0.00 H new ATOM 512 N ARG A 28 -4.160 -11.228 -0.608 1.00 0.00 N ATOM 513 CA ARG A 28 -5.359 -12.044 -0.521 1.00 0.00 C ATOM 514 C ARG A 28 -6.569 -11.176 -0.172 1.00 0.00 C ATOM 515 O ARG A 28 -7.442 -11.597 0.585 1.00 0.00 O ATOM 516 CB ARG A 28 -5.203 -13.139 0.536 1.00 0.00 C ATOM 517 CG ARG A 28 -4.601 -12.575 1.825 1.00 0.00 C ATOM 518 CD ARG A 28 -5.667 -12.435 2.914 1.00 0.00 C ATOM 519 NE ARG A 28 -5.043 -12.548 4.251 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.218 -11.622 4.782 1.00 0.00 C ATOM 521 NH1 ARG A 28 -3.910 -10.503 4.092 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.717 -11.826 5.986 1.00 0.00 N ATOM 0 H ARG A 28 -4.331 -10.225 -0.677 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.513 -12.512 -1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.175 -13.585 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.565 -13.934 0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.803 -13.230 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.151 -11.603 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.171 -11.473 2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.427 -13.207 2.792 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.250 -13.378 4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.302 -10.353 3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.285 -9.808 4.500 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.955 -12.674 6.501 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.092 -11.136 6.402 1.00 0.00 H new ATOM 535 N MET A 29 -6.581 -9.979 -0.740 1.00 0.00 N ATOM 536 CA MET A 29 -7.670 -9.047 -0.499 1.00 0.00 C ATOM 537 C MET A 29 -9.025 -9.751 -0.588 1.00 0.00 C ATOM 538 O MET A 29 -10.002 -9.304 0.009 1.00 0.00 O ATOM 539 CB MET A 29 -7.613 -7.916 -1.528 1.00 0.00 C ATOM 540 CG MET A 29 -7.939 -8.434 -2.930 1.00 0.00 C ATOM 541 SD MET A 29 -8.415 -7.077 -3.987 1.00 0.00 S ATOM 542 CE MET A 29 -10.042 -7.621 -4.478 1.00 0.00 C ATOM 0 H MET A 29 -5.854 -9.633 -1.366 1.00 0.00 H new ATOM 0 HA MET A 29 -7.559 -8.641 0.506 1.00 0.00 H new ATOM 0 HB2 MET A 29 -8.319 -7.133 -1.252 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.620 -7.466 -1.524 1.00 0.00 H new ATOM 0 HG2 MET A 29 -7.072 -8.945 -3.349 1.00 0.00 H new ATOM 0 HG3 MET A 29 -8.745 -9.165 -2.878 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.486 -6.883 -5.146 1.00 0.00 H new ATOM 0 HE2 MET A 29 -9.965 -8.578 -4.994 1.00 0.00 H new ATOM 0 HE3 MET A 29 -10.670 -7.735 -3.594 1.00 0.00 H new ATOM 552 N HIS A 30 -9.041 -10.843 -1.340 1.00 0.00 N ATOM 553 CA HIS A 30 -10.259 -11.614 -1.516 1.00 0.00 C ATOM 554 C HIS A 30 -10.063 -12.634 -2.639 1.00 0.00 C ATOM 555 O HIS A 30 -10.958 -12.844 -3.457 1.00 0.00 O ATOM 556 CB HIS A 30 -11.455 -10.690 -1.757 1.00 0.00 C ATOM 557 CG HIS A 30 -12.495 -10.735 -0.662 1.00 0.00 C ATOM 558 ND1 HIS A 30 -13.112 -11.906 -0.263 1.00 0.00 N ATOM 559 CD2 HIS A 30 -13.018 -9.740 0.111 1.00 0.00 C ATOM 560 CE1 HIS A 30 -13.968 -11.618 0.708 1.00 0.00 C ATOM 561 NE2 HIS A 30 -13.908 -10.276 0.938 1.00 0.00 N ATOM 0 H HIS A 30 -8.228 -11.211 -1.834 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.479 -12.168 -0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.095 -9.666 -1.861 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -11.925 -10.960 -2.702 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -12.753 -8.694 0.059 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -14.601 -12.323 1.226 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -14.456 -9.767 1.631 1.00 0.00 H new ATOM 569 N LEU A 31 -8.887 -13.244 -2.642 1.00 0.00 N ATOM 570 CA LEU A 31 -8.562 -14.238 -3.650 1.00 0.00 C ATOM 571 C LEU A 31 -9.585 -15.374 -3.588 1.00 0.00 C ATOM 572 O LEU A 31 -10.695 -15.188 -3.093 1.00 0.00 O ATOM 573 CB LEU A 31 -7.114 -14.707 -3.494 1.00 0.00 C ATOM 574 CG LEU A 31 -6.894 -15.912 -2.577 1.00 0.00 C ATOM 575 CD1 LEU A 31 -6.247 -17.070 -3.339 1.00 0.00 C ATOM 576 CD2 LEU A 31 -6.084 -15.518 -1.340 1.00 0.00 C ATOM 0 H LEU A 31 -8.147 -13.069 -1.962 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.626 -13.803 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.724 -14.951 -4.482 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.522 -13.874 -3.115 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.867 -16.259 -2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.102 -17.914 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.895 -17.371 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.283 -16.752 -3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.942 -16.392 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.113 -15.132 -1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.620 -14.749 -0.784 1.00 0.00 H new ATOM 588 N ARG A 32 -9.174 -16.526 -4.099 1.00 0.00 N ATOM 589 CA ARG A 32 -10.042 -17.692 -4.108 1.00 0.00 C ATOM 590 C ARG A 32 -9.575 -18.692 -5.168 1.00 0.00 C ATOM 591 O ARG A 32 -9.532 -19.895 -4.916 1.00 0.00 O ATOM 592 CB ARG A 32 -11.492 -17.298 -4.392 1.00 0.00 C ATOM 593 CG ARG A 32 -12.323 -17.295 -3.106 1.00 0.00 C ATOM 594 CD ARG A 32 -13.100 -18.605 -2.954 1.00 0.00 C ATOM 595 NE ARG A 32 -14.319 -18.570 -3.792 1.00 0.00 N ATOM 596 CZ ARG A 32 -15.199 -19.588 -3.889 1.00 0.00 C ATOM 597 NH1 ARG A 32 -15.002 -20.733 -3.202 1.00 0.00 N ATOM 598 NH2 ARG A 32 -16.256 -19.449 -4.669 1.00 0.00 N ATOM 0 H ARG A 32 -8.252 -16.677 -4.509 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.990 -18.152 -3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.521 -16.309 -4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.928 -17.994 -5.109 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.669 -17.154 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.018 -16.455 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.472 -19.446 -3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.371 -18.758 -1.909 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.506 -17.724 -4.330 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.182 -20.834 -2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.673 -21.497 -3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.397 -18.582 -5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.931 -20.209 -4.754 1.00 0.00 H new ATOM 611 N GLN A 33 -9.238 -18.157 -6.332 1.00 0.00 N ATOM 612 CA GLN A 33 -8.776 -18.987 -7.431 1.00 0.00 C ATOM 613 C GLN A 33 -7.344 -19.460 -7.175 1.00 0.00 C ATOM 614 O GLN A 33 -6.485 -19.349 -8.049 1.00 0.00 O ATOM 615 CB GLN A 33 -8.879 -18.241 -8.763 1.00 0.00 C ATOM 616 CG GLN A 33 -8.269 -16.840 -8.654 1.00 0.00 C ATOM 617 CD GLN A 33 -6.827 -16.908 -8.148 1.00 0.00 C ATOM 618 OE1 GLN A 33 -6.723 -17.049 -6.830 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -5.873 -16.836 -8.905 1.00 0.00 N flip ATOM 0 H GLN A 33 -9.276 -17.159 -6.538 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.420 -19.864 -7.493 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.366 -18.806 -9.541 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.925 -18.164 -9.062 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -8.294 -16.352 -9.628 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -8.867 -16.231 -7.977 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.025 -16.728 -9.908 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.924 -16.884 -8.535 1.00 0.00 H new ATOM 628 N TYR A 34 -7.131 -19.976 -5.974 1.00 0.00 N ATOM 629 CA TYR A 34 -5.818 -20.466 -5.592 1.00 0.00 C ATOM 630 C TYR A 34 -5.450 -21.722 -6.383 1.00 0.00 C ATOM 631 O TYR A 34 -5.056 -22.732 -5.801 1.00 0.00 O ATOM 632 CB TYR A 34 -5.916 -20.821 -4.108 1.00 0.00 C ATOM 633 CG TYR A 34 -6.598 -22.163 -3.832 1.00 0.00 C ATOM 634 CD1 TYR A 34 -7.482 -22.689 -4.753 1.00 0.00 C ATOM 635 CD2 TYR A 34 -6.330 -22.847 -2.664 1.00 0.00 C ATOM 636 CE1 TYR A 34 -8.124 -23.951 -4.494 1.00 0.00 C ATOM 637 CE2 TYR A 34 -6.972 -24.109 -2.405 1.00 0.00 C ATOM 638 CZ TYR A 34 -7.838 -24.599 -3.333 1.00 0.00 C ATOM 639 OH TYR A 34 -8.444 -25.792 -3.089 1.00 0.00 O ATOM 0 H TYR A 34 -7.846 -20.065 -5.252 1.00 0.00 H new ATOM 0 HA TYR A 34 -5.054 -19.714 -5.792 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -4.913 -20.841 -3.683 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.465 -20.033 -3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -7.692 -22.154 -5.667 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.638 -22.435 -1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -8.817 -24.374 -5.206 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -6.771 -24.654 -1.495 1.00 0.00 H new ATOM 0 HH TYR A 34 -8.144 -26.140 -2.223 1.00 0.00 H new ATOM 649 N GLU A 35 -5.592 -21.620 -7.696 1.00 0.00 N ATOM 650 CA GLU A 35 -5.279 -22.736 -8.571 1.00 0.00 C ATOM 651 C GLU A 35 -3.830 -23.183 -8.366 1.00 0.00 C ATOM 652 O GLU A 35 -3.221 -22.875 -7.343 1.00 0.00 O ATOM 653 CB GLU A 35 -5.539 -22.375 -10.035 1.00 0.00 C ATOM 654 CG GLU A 35 -6.041 -23.588 -10.819 1.00 0.00 C ATOM 655 CD GLU A 35 -5.492 -23.584 -12.247 1.00 0.00 C ATOM 656 OE1 GLU A 35 -5.260 -22.508 -12.819 1.00 0.00 O ATOM 657 OE2 GLU A 35 -5.306 -24.752 -12.764 1.00 0.00 O ATOM 0 H GLU A 35 -5.920 -20.781 -8.175 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.935 -23.568 -8.314 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -6.275 -21.572 -10.090 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -4.622 -21.999 -10.489 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.738 -24.504 -10.312 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.131 -23.583 -10.845 1.00 0.00 H new ATOM 665 N LEU A 36 -3.320 -23.902 -9.355 1.00 0.00 N ATOM 666 CA LEU A 36 -1.954 -24.393 -9.296 1.00 0.00 C ATOM 667 C LEU A 36 -1.068 -23.344 -8.624 1.00 0.00 C ATOM 668 O LEU A 36 -0.118 -23.685 -7.921 1.00 0.00 O ATOM 669 CB LEU A 36 -1.472 -24.806 -10.688 1.00 0.00 C ATOM 670 CG LEU A 36 -1.257 -23.668 -11.688 1.00 0.00 C ATOM 671 CD1 LEU A 36 0.183 -23.654 -12.203 1.00 0.00 C ATOM 672 CD2 LEU A 36 -2.274 -23.741 -12.829 1.00 0.00 C ATOM 0 H LEU A 36 -3.828 -24.156 -10.202 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.899 -25.294 -8.685 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.534 -25.350 -10.579 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.197 -25.502 -11.110 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.422 -22.723 -11.170 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.308 -22.835 -12.912 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.867 -23.517 -11.366 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.401 -24.600 -12.699 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.099 -22.921 -13.525 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.166 -24.691 -13.352 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.283 -23.663 -12.423 1.00 0.00 H new ATOM 684 N LEU A 37 -1.408 -22.086 -8.863 1.00 0.00 N ATOM 685 CA LEU A 37 -0.655 -20.984 -8.290 1.00 0.00 C ATOM 686 C LEU A 37 -0.231 -21.348 -6.866 1.00 0.00 C ATOM 687 O LEU A 37 0.930 -21.174 -6.496 1.00 0.00 O ATOM 688 CB LEU A 37 -1.457 -19.683 -8.379 1.00 0.00 C ATOM 689 CG LEU A 37 -0.927 -18.635 -9.360 1.00 0.00 C ATOM 690 CD1 LEU A 37 -1.951 -17.519 -9.575 1.00 0.00 C ATOM 691 CD2 LEU A 37 0.427 -18.090 -8.903 1.00 0.00 C ATOM 0 H LEU A 37 -2.196 -21.805 -9.447 1.00 0.00 H new ATOM 0 HA LEU A 37 0.257 -20.809 -8.860 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.481 -19.929 -8.659 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.497 -19.235 -7.386 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.770 -19.119 -10.324 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.550 -16.787 -10.276 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.871 -17.942 -9.979 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.163 -17.031 -8.623 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.780 -17.347 -9.618 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.321 -17.627 -7.922 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.146 -18.907 -8.843 1.00 0.00 H new TER 703 LEU A 37