USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 319 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 Set 1.1: A 29 SER OG : rot -68:sc= 0.813 USER MOD Set 1.2: A 33 GLN : amide:sc= 0.728 K(o=1.5,f=-0.35) USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.0223 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.0171 (180deg=-0.353) USER MOD Single : A 22 GLN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc=-0.00958 X(o=-0.0096,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.017 K(o=-0.017,f=-1.6) USER MOD Single : A 36 GLN : amide:sc=-0.00907 X(o=-0.0091,f=0.18) USER MOD Single : A 39 MET CE :methyl 140:sc= -0.742 (180deg=-3.92!) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -30.198 2.948 2.518 1.00 0.00 N ATOM 2 CA ALA A 1 -29.502 1.624 2.525 1.00 0.00 C ATOM 3 C ALA A 1 -28.594 1.493 1.295 1.00 0.00 C ATOM 4 O ALA A 1 -28.882 2.027 0.240 1.00 0.00 O ATOM 5 CB ALA A 1 -30.621 0.581 2.476 1.00 0.00 C ATOM 0 H1 ALA A 1 -29.816 3.545 3.279 1.00 0.00 H new ATOM 0 H2 ALA A 1 -30.046 3.415 1.602 1.00 0.00 H new ATOM 0 H3 ALA A 1 -31.217 2.805 2.669 1.00 0.00 H new ATOM 0 HA ALA A 1 -28.868 1.500 3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -30.187 -0.419 2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -31.266 0.698 3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -31.208 0.720 1.568 1.00 0.00 H new ATOM 10 N SER A 2 -27.496 0.786 1.424 1.00 0.00 N ATOM 11 CA SER A 2 -26.566 0.619 0.264 1.00 0.00 C ATOM 12 C SER A 2 -26.017 -0.814 0.221 1.00 0.00 C ATOM 13 O SER A 2 -25.184 -1.193 1.024 1.00 0.00 O ATOM 14 CB SER A 2 -25.439 1.625 0.512 1.00 0.00 C ATOM 15 OG SER A 2 -25.195 2.360 -0.681 1.00 0.00 O ATOM 0 H SER A 2 -27.205 0.318 2.282 1.00 0.00 H new ATOM 0 HA SER A 2 -27.062 0.792 -0.691 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.712 2.303 1.321 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.533 1.105 0.824 1.00 0.00 H new ATOM 0 HG SER A 2 -24.475 3.006 -0.525 1.00 0.00 H new ATOM 21 N ARG A 3 -26.483 -1.611 -0.708 1.00 0.00 N ATOM 22 CA ARG A 3 -25.996 -3.022 -0.811 1.00 0.00 C ATOM 23 C ARG A 3 -25.105 -3.193 -2.049 1.00 0.00 C ATOM 24 O ARG A 3 -24.017 -3.729 -1.967 1.00 0.00 O ATOM 25 CB ARG A 3 -27.264 -3.874 -0.936 1.00 0.00 C ATOM 26 CG ARG A 3 -26.888 -5.356 -0.902 1.00 0.00 C ATOM 27 CD ARG A 3 -28.158 -6.207 -0.794 1.00 0.00 C ATOM 28 NE ARG A 3 -27.791 -7.334 0.108 1.00 0.00 N ATOM 29 CZ ARG A 3 -27.371 -8.464 -0.394 1.00 0.00 C ATOM 30 NH1 ARG A 3 -28.230 -9.392 -0.723 1.00 0.00 N ATOM 31 NH2 ARG A 3 -26.089 -8.664 -0.569 1.00 0.00 N ATOM 0 H ARG A 3 -27.182 -1.345 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 3 -25.394 -3.312 0.050 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -27.951 -3.644 -0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -27.782 -3.640 -1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -26.336 -5.622 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -26.231 -5.556 -0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -28.987 -5.629 -0.386 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -28.474 -6.571 -1.772 1.00 0.00 H new ATOM 0 HE ARG A 3 -27.868 -7.223 1.119 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -29.229 -9.234 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -27.902 -10.275 -1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -25.420 -7.938 -0.313 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -25.759 -9.546 -0.961 1.00 0.00 H new ATOM 45 N ALA A 4 -25.563 -2.746 -3.193 1.00 0.00 N ATOM 46 CA ALA A 4 -24.748 -2.887 -4.438 1.00 0.00 C ATOM 47 C ALA A 4 -23.763 -1.719 -4.568 1.00 0.00 C ATOM 48 O ALA A 4 -22.586 -1.918 -4.807 1.00 0.00 O ATOM 49 CB ALA A 4 -25.761 -2.865 -5.586 1.00 0.00 C ATOM 0 H ALA A 4 -26.467 -2.289 -3.317 1.00 0.00 H new ATOM 0 HA ALA A 4 -24.155 -3.802 -4.436 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -25.236 -2.964 -6.536 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -26.461 -3.693 -5.470 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -26.308 -1.922 -5.570 1.00 0.00 H new ATOM 55 N ALA A 5 -24.235 -0.503 -4.414 1.00 0.00 N ATOM 56 CA ALA A 5 -23.328 0.685 -4.530 1.00 0.00 C ATOM 57 C ALA A 5 -22.218 0.626 -3.472 1.00 0.00 C ATOM 58 O ALA A 5 -21.092 1.008 -3.726 1.00 0.00 O ATOM 59 CB ALA A 5 -24.225 1.903 -4.302 1.00 0.00 C ATOM 0 H ALA A 5 -25.210 -0.282 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 5 -22.832 0.722 -5.500 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -23.628 2.813 -4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -25.009 1.924 -5.059 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -24.677 1.841 -3.312 1.00 0.00 H new ATOM 65 N LEU A 6 -22.524 0.147 -2.289 1.00 0.00 N ATOM 66 CA LEU A 6 -21.480 0.061 -1.218 1.00 0.00 C ATOM 67 C LEU A 6 -20.378 -0.926 -1.630 1.00 0.00 C ATOM 68 O LEU A 6 -19.204 -0.664 -1.446 1.00 0.00 O ATOM 69 CB LEU A 6 -22.218 -0.443 0.031 1.00 0.00 C ATOM 70 CG LEU A 6 -21.663 0.239 1.291 1.00 0.00 C ATOM 71 CD1 LEU A 6 -20.174 -0.086 1.448 1.00 0.00 C ATOM 72 CD2 LEU A 6 -21.843 1.757 1.183 1.00 0.00 C ATOM 0 H LEU A 6 -23.449 -0.187 -2.019 1.00 0.00 H new ATOM 0 HA LEU A 6 -20.997 1.021 -1.039 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -23.285 -0.238 -0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -22.107 -1.524 0.116 1.00 0.00 H new ATOM 0 HG LEU A 6 -22.207 -0.130 2.160 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.788 0.401 2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.044 -1.165 1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -19.629 0.274 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -21.448 2.235 2.079 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -21.307 2.126 0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -22.903 1.992 1.084 1.00 0.00 H new ATOM 84 N ILE A 7 -20.748 -2.054 -2.190 1.00 0.00 N ATOM 85 CA ILE A 7 -19.721 -3.057 -2.619 1.00 0.00 C ATOM 86 C ILE A 7 -18.876 -2.499 -3.776 1.00 0.00 C ATOM 87 O ILE A 7 -17.684 -2.730 -3.843 1.00 0.00 O ATOM 88 CB ILE A 7 -20.521 -4.293 -3.065 1.00 0.00 C ATOM 89 CG1 ILE A 7 -21.179 -4.953 -1.843 1.00 0.00 C ATOM 90 CG2 ILE A 7 -19.589 -5.303 -3.745 1.00 0.00 C ATOM 91 CD1 ILE A 7 -20.118 -5.290 -0.790 1.00 0.00 C ATOM 0 H ILE A 7 -21.716 -2.323 -2.368 1.00 0.00 H new ATOM 0 HA ILE A 7 -19.025 -3.300 -1.816 1.00 0.00 H new ATOM 0 HB ILE A 7 -21.291 -3.980 -3.771 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -21.926 -4.283 -1.416 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -21.701 -5.860 -2.147 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -20.163 -6.175 -4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -19.127 -4.841 -4.617 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -18.813 -5.612 -3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -20.596 -5.757 0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -19.387 -5.977 -1.217 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -19.615 -4.376 -0.474 1.00 0.00 H new ATOM 103 N GLU A 8 -19.479 -1.761 -4.679 1.00 0.00 N ATOM 104 CA GLU A 8 -18.699 -1.185 -5.822 1.00 0.00 C ATOM 105 C GLU A 8 -17.656 -0.187 -5.298 1.00 0.00 C ATOM 106 O GLU A 8 -16.515 -0.194 -5.722 1.00 0.00 O ATOM 107 CB GLU A 8 -19.730 -0.474 -6.706 1.00 0.00 C ATOM 108 CG GLU A 8 -19.349 -0.645 -8.182 1.00 0.00 C ATOM 109 CD GLU A 8 -18.652 0.622 -8.689 1.00 0.00 C ATOM 110 OE1 GLU A 8 -19.344 1.598 -8.930 1.00 0.00 O ATOM 111 OE2 GLU A 8 -17.439 0.593 -8.829 1.00 0.00 O ATOM 0 H GLU A 8 -20.473 -1.533 -4.674 1.00 0.00 H new ATOM 0 HA GLU A 8 -18.159 -1.952 -6.376 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -20.723 -0.886 -6.526 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -19.773 0.585 -6.452 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -18.690 -1.505 -8.300 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -20.241 -0.843 -8.777 1.00 0.00 H new ATOM 118 N GLU A 9 -18.039 0.661 -4.370 1.00 0.00 N ATOM 119 CA GLU A 9 -17.070 1.655 -3.805 1.00 0.00 C ATOM 120 C GLU A 9 -15.941 0.930 -3.059 1.00 0.00 C ATOM 121 O GLU A 9 -14.787 1.305 -3.153 1.00 0.00 O ATOM 122 CB GLU A 9 -17.888 2.521 -2.840 1.00 0.00 C ATOM 123 CG GLU A 9 -17.761 3.995 -3.242 1.00 0.00 C ATOM 124 CD GLU A 9 -16.458 4.572 -2.683 1.00 0.00 C ATOM 125 OE1 GLU A 9 -15.433 4.393 -3.319 1.00 0.00 O ATOM 126 OE2 GLU A 9 -16.510 5.185 -1.629 1.00 0.00 O ATOM 0 H GLU A 9 -18.980 0.707 -3.980 1.00 0.00 H new ATOM 0 HA GLU A 9 -16.601 2.257 -4.584 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -18.934 2.217 -2.860 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -17.534 2.380 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -17.775 4.088 -4.328 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -18.612 4.560 -2.863 1.00 0.00 H new ATOM 133 N GLY A 10 -16.263 -0.112 -2.328 1.00 0.00 N ATOM 134 CA GLY A 10 -15.209 -0.870 -1.589 1.00 0.00 C ATOM 135 C GLY A 10 -14.258 -1.521 -2.597 1.00 0.00 C ATOM 136 O GLY A 10 -13.059 -1.539 -2.405 1.00 0.00 O ATOM 0 H GLY A 10 -17.212 -0.468 -2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -14.657 -0.200 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.667 -1.632 -0.958 1.00 0.00 H new ATOM 140 N GLN A 11 -14.790 -2.046 -3.679 1.00 0.00 N ATOM 141 CA GLN A 11 -13.923 -2.686 -4.718 1.00 0.00 C ATOM 142 C GLN A 11 -12.936 -1.652 -5.280 1.00 0.00 C ATOM 143 O GLN A 11 -11.762 -1.927 -5.439 1.00 0.00 O ATOM 144 CB GLN A 11 -14.891 -3.163 -5.807 1.00 0.00 C ATOM 145 CG GLN A 11 -14.181 -4.155 -6.733 1.00 0.00 C ATOM 146 CD GLN A 11 -15.199 -4.762 -7.702 1.00 0.00 C ATOM 147 OE1 GLN A 11 -15.334 -4.309 -8.820 1.00 0.00 O ATOM 148 NE2 GLN A 11 -15.926 -5.776 -7.320 1.00 0.00 N ATOM 0 H GLN A 11 -15.789 -2.058 -3.885 1.00 0.00 H new ATOM 0 HA GLN A 11 -13.331 -3.510 -4.319 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -15.761 -3.635 -5.351 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -15.255 -2.311 -6.382 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -13.390 -3.650 -7.288 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -13.706 -4.942 -6.146 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -15.814 -6.159 -6.381 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -16.606 -6.186 -7.960 1.00 0.00 H new ATOM 157 N ARG A 12 -13.407 -0.461 -5.566 1.00 0.00 N ATOM 158 CA ARG A 12 -12.499 0.601 -6.101 1.00 0.00 C ATOM 159 C ARG A 12 -11.484 1.012 -5.027 1.00 0.00 C ATOM 160 O ARG A 12 -10.306 1.161 -5.299 1.00 0.00 O ATOM 161 CB ARG A 12 -13.417 1.776 -6.456 1.00 0.00 C ATOM 162 CG ARG A 12 -12.750 2.641 -7.529 1.00 0.00 C ATOM 163 CD ARG A 12 -13.767 3.643 -8.085 1.00 0.00 C ATOM 164 NE ARG A 12 -13.498 3.697 -9.551 1.00 0.00 N ATOM 165 CZ ARG A 12 -13.132 4.820 -10.109 1.00 0.00 C ATOM 166 NH1 ARG A 12 -14.002 5.783 -10.268 1.00 0.00 N ATOM 167 NH2 ARG A 12 -11.897 4.977 -10.509 1.00 0.00 N ATOM 0 H ARG A 12 -14.381 -0.180 -5.452 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.929 0.261 -6.966 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -14.376 1.405 -6.817 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.621 2.373 -5.567 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -11.897 3.170 -7.105 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.368 2.011 -8.332 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -14.789 3.321 -7.883 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -13.646 4.624 -7.626 1.00 0.00 H new ATOM 0 HE ARG A 12 -13.600 2.856 -10.119 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -14.965 5.657 -9.956 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -13.718 6.660 -10.704 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.221 4.223 -10.385 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.610 5.853 -10.945 1.00 0.00 H new ATOM 181 N ILE A 13 -11.932 1.186 -3.805 1.00 0.00 N ATOM 182 CA ILE A 13 -10.998 1.577 -2.704 1.00 0.00 C ATOM 183 C ILE A 13 -10.025 0.424 -2.410 1.00 0.00 C ATOM 184 O ILE A 13 -8.843 0.638 -2.226 1.00 0.00 O ATOM 185 CB ILE A 13 -11.896 1.862 -1.489 1.00 0.00 C ATOM 186 CG1 ILE A 13 -12.633 3.192 -1.701 1.00 0.00 C ATOM 187 CG2 ILE A 13 -11.042 1.955 -0.219 1.00 0.00 C ATOM 188 CD1 ILE A 13 -13.692 3.375 -0.610 1.00 0.00 C ATOM 0 H ILE A 13 -12.906 1.073 -3.524 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.393 2.446 -2.962 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.618 1.052 -1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.924 4.020 -1.676 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -13.104 3.205 -2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.685 2.157 0.638 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.517 1.013 -0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.317 2.761 -0.327 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -14.213 4.320 -0.764 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -14.408 2.554 -0.656 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.210 3.381 0.368 1.00 0.00 H new ATOM 200 N ALA A 14 -10.518 -0.792 -2.368 1.00 0.00 N ATOM 201 CA ALA A 14 -9.628 -1.966 -2.090 1.00 0.00 C ATOM 202 C ALA A 14 -8.518 -2.067 -3.145 1.00 0.00 C ATOM 203 O ALA A 14 -7.376 -2.333 -2.823 1.00 0.00 O ATOM 204 CB ALA A 14 -10.544 -3.191 -2.159 1.00 0.00 C ATOM 0 H ALA A 14 -11.501 -1.023 -2.515 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.134 -1.879 -1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.962 -4.092 -1.965 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.331 -3.099 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -10.992 -3.255 -3.151 1.00 0.00 H new ATOM 210 N GLU A 15 -8.841 -1.852 -4.399 1.00 0.00 N ATOM 211 CA GLU A 15 -7.798 -1.931 -5.472 1.00 0.00 C ATOM 212 C GLU A 15 -6.716 -0.867 -5.236 1.00 0.00 C ATOM 213 O GLU A 15 -5.533 -1.150 -5.294 1.00 0.00 O ATOM 214 CB GLU A 15 -8.545 -1.659 -6.783 1.00 0.00 C ATOM 215 CG GLU A 15 -7.722 -2.187 -7.963 1.00 0.00 C ATOM 216 CD GLU A 15 -8.422 -3.403 -8.576 1.00 0.00 C ATOM 217 OE1 GLU A 15 -8.346 -4.468 -7.983 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.021 -3.252 -9.628 1.00 0.00 O ATOM 0 H GLU A 15 -9.780 -1.626 -4.725 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.296 -2.898 -5.487 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.522 -2.142 -6.763 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.720 -0.589 -6.898 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.603 -1.406 -8.714 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.722 -2.462 -7.628 1.00 0.00 H new ATOM 225 N MET A 16 -7.116 0.351 -4.959 1.00 0.00 N ATOM 226 CA MET A 16 -6.115 1.434 -4.708 1.00 0.00 C ATOM 227 C MET A 16 -5.402 1.192 -3.371 1.00 0.00 C ATOM 228 O MET A 16 -4.200 1.356 -3.264 1.00 0.00 O ATOM 229 CB MET A 16 -6.928 2.733 -4.659 1.00 0.00 C ATOM 230 CG MET A 16 -6.136 3.858 -5.328 1.00 0.00 C ATOM 231 SD MET A 16 -4.951 4.548 -4.146 1.00 0.00 S ATOM 232 CE MET A 16 -3.942 5.458 -5.341 1.00 0.00 C ATOM 0 H MET A 16 -8.092 0.641 -4.896 1.00 0.00 H new ATOM 0 HA MET A 16 -5.345 1.470 -5.479 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.883 2.596 -5.166 1.00 0.00 H new ATOM 0 HB3 MET A 16 -7.151 2.996 -3.625 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.612 3.477 -6.204 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.814 4.637 -5.676 1.00 0.00 H new ATOM 0 HE1 MET A 16 -3.134 5.970 -4.819 1.00 0.00 H new ATOM 0 HE2 MET A 16 -3.522 4.762 -6.067 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.562 6.191 -5.858 1.00 0.00 H new ATOM 242 N LEU A 17 -6.133 0.795 -2.354 1.00 0.00 N ATOM 243 CA LEU A 17 -5.499 0.536 -1.022 1.00 0.00 C ATOM 244 C LEU A 17 -4.509 -0.632 -1.118 1.00 0.00 C ATOM 245 O LEU A 17 -3.507 -0.660 -0.431 1.00 0.00 O ATOM 246 CB LEU A 17 -6.654 0.188 -0.077 1.00 0.00 C ATOM 247 CG LEU A 17 -6.203 0.372 1.375 1.00 0.00 C ATOM 248 CD1 LEU A 17 -6.387 1.834 1.791 1.00 0.00 C ATOM 249 CD2 LEU A 17 -7.042 -0.526 2.287 1.00 0.00 C ATOM 0 H LEU A 17 -7.140 0.640 -2.390 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.936 1.399 -0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.513 0.826 -0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.974 -0.841 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.151 0.101 1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.065 1.961 2.825 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.789 2.475 1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.438 2.108 1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.722 -0.396 3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.094 -0.255 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.909 -1.568 1.995 1.00 0.00 H new ATOM 261 N LYS A 18 -4.779 -1.588 -1.971 1.00 0.00 N ATOM 262 CA LYS A 18 -3.848 -2.751 -2.124 1.00 0.00 C ATOM 263 C LYS A 18 -2.468 -2.256 -2.572 1.00 0.00 C ATOM 264 O LYS A 18 -1.456 -2.607 -1.994 1.00 0.00 O ATOM 265 CB LYS A 18 -4.476 -3.641 -3.204 1.00 0.00 C ATOM 266 CG LYS A 18 -4.868 -4.993 -2.598 1.00 0.00 C ATOM 267 CD LYS A 18 -3.776 -6.026 -2.894 1.00 0.00 C ATOM 268 CE LYS A 18 -3.838 -6.436 -4.372 1.00 0.00 C ATOM 269 NZ LYS A 18 -4.342 -7.841 -4.369 1.00 0.00 N ATOM 0 H LYS A 18 -5.605 -1.615 -2.569 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.711 -3.294 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.355 -3.152 -3.625 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.771 -3.789 -4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.006 -4.894 -1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.820 -5.326 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.796 -5.609 -2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.908 -6.901 -2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.503 -5.781 -4.935 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.856 -6.371 -4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.410 -8.188 -5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.686 -8.444 -3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.282 -7.872 -3.925 1.00 0.00 H new ATOM 283 N SER A 19 -2.427 -1.430 -3.588 1.00 0.00 N ATOM 284 CA SER A 19 -1.117 -0.892 -4.073 1.00 0.00 C ATOM 285 C SER A 19 -0.511 0.049 -3.023 1.00 0.00 C ATOM 286 O SER A 19 0.694 0.120 -2.869 1.00 0.00 O ATOM 287 CB SER A 19 -1.443 -0.126 -5.355 1.00 0.00 C ATOM 288 OG SER A 19 -1.598 -1.050 -6.424 1.00 0.00 O ATOM 0 H SER A 19 -3.245 -1.104 -4.103 1.00 0.00 H new ATOM 0 HA SER A 19 -0.389 -1.684 -4.251 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.357 0.454 -5.224 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.646 0.582 -5.583 1.00 0.00 H new ATOM 0 HG SER A 19 -1.809 -0.564 -7.248 1.00 0.00 H new ATOM 294 N LYS A 20 -1.337 0.766 -2.296 1.00 0.00 N ATOM 295 CA LYS A 20 -0.810 1.695 -1.247 1.00 0.00 C ATOM 296 C LYS A 20 -0.056 0.906 -0.170 1.00 0.00 C ATOM 297 O LYS A 20 0.995 1.312 0.287 1.00 0.00 O ATOM 298 CB LYS A 20 -2.046 2.373 -0.648 1.00 0.00 C ATOM 299 CG LYS A 20 -2.334 3.675 -1.401 1.00 0.00 C ATOM 300 CD LYS A 20 -3.168 4.608 -0.516 1.00 0.00 C ATOM 301 CE LYS A 20 -2.272 5.710 0.064 1.00 0.00 C ATOM 302 NZ LYS A 20 -1.645 5.111 1.279 1.00 0.00 N ATOM 0 H LYS A 20 -2.353 0.747 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.110 2.422 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.906 1.706 -0.712 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.882 2.581 0.409 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.399 4.161 -1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.869 3.461 -2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.975 5.052 -1.099 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.632 4.041 0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.515 6.021 -0.656 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.853 6.596 0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.214 5.863 1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.372 4.621 1.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.912 4.431 0.992 1.00 0.00 H new ATOM 316 N ILE A 21 -0.587 -0.224 0.231 1.00 0.00 N ATOM 317 CA ILE A 21 0.097 -1.052 1.271 1.00 0.00 C ATOM 318 C ILE A 21 1.347 -1.713 0.675 1.00 0.00 C ATOM 319 O ILE A 21 2.344 -1.892 1.351 1.00 0.00 O ATOM 320 CB ILE A 21 -0.951 -2.095 1.707 1.00 0.00 C ATOM 321 CG1 ILE A 21 -1.666 -1.597 2.969 1.00 0.00 C ATOM 322 CG2 ILE A 21 -0.279 -3.440 2.016 1.00 0.00 C ATOM 323 CD1 ILE A 21 -2.542 -0.390 2.628 1.00 0.00 C ATOM 0 H ILE A 21 -1.465 -0.608 -0.118 1.00 0.00 H new ATOM 0 HA ILE A 21 0.440 -0.464 2.122 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.665 -2.232 0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.278 -2.395 3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.934 -1.323 3.729 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.035 -4.163 2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.232 -3.805 1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.444 -3.309 2.821 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.047 -0.041 3.529 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.919 0.410 2.228 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.285 -0.678 1.884 1.00 0.00 H new ATOM 335 N GLN A 22 1.305 -2.061 -0.586 1.00 0.00 N ATOM 336 CA GLN A 22 2.497 -2.696 -1.233 1.00 0.00 C ATOM 337 C GLN A 22 3.672 -1.710 -1.234 1.00 0.00 C ATOM 338 O GLN A 22 4.785 -2.060 -0.886 1.00 0.00 O ATOM 339 CB GLN A 22 2.060 -3.023 -2.666 1.00 0.00 C ATOM 340 CG GLN A 22 1.312 -4.361 -2.680 1.00 0.00 C ATOM 341 CD GLN A 22 2.220 -5.458 -3.249 1.00 0.00 C ATOM 342 OE1 GLN A 22 1.873 -6.104 -4.217 1.00 0.00 O ATOM 343 NE2 GLN A 22 3.373 -5.701 -2.686 1.00 0.00 N ATOM 0 H GLN A 22 0.498 -1.934 -1.197 1.00 0.00 H new ATOM 0 HA GLN A 22 2.827 -3.591 -0.706 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.418 -2.231 -3.051 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.930 -3.074 -3.320 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.999 -4.623 -1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.408 -4.276 -3.282 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.668 -5.160 -1.873 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.979 -6.432 -3.059 1.00 0.00 H new ATOM 352 N GLY A 23 3.424 -0.475 -1.606 1.00 0.00 N ATOM 353 CA GLY A 23 4.516 0.544 -1.614 1.00 0.00 C ATOM 354 C GLY A 23 5.008 0.772 -0.179 1.00 0.00 C ATOM 355 O GLY A 23 6.192 0.922 0.062 1.00 0.00 O ATOM 0 H GLY A 23 2.511 -0.132 -1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.339 0.206 -2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.153 1.480 -2.039 1.00 0.00 H new ATOM 359 N LEU A 24 4.106 0.787 0.776 1.00 0.00 N ATOM 360 CA LEU A 24 4.516 0.992 2.201 1.00 0.00 C ATOM 361 C LEU A 24 5.390 -0.177 2.674 1.00 0.00 C ATOM 362 O LEU A 24 6.365 0.014 3.377 1.00 0.00 O ATOM 363 CB LEU A 24 3.208 1.043 2.998 1.00 0.00 C ATOM 364 CG LEU A 24 2.776 2.499 3.185 1.00 0.00 C ATOM 365 CD1 LEU A 24 1.313 2.547 3.632 1.00 0.00 C ATOM 366 CD2 LEU A 24 3.655 3.158 4.252 1.00 0.00 C ATOM 0 H LEU A 24 3.104 0.666 0.629 1.00 0.00 H new ATOM 0 HA LEU A 24 5.102 1.902 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.430 0.487 2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.343 0.566 3.969 1.00 0.00 H new ATOM 0 HG LEU A 24 2.885 3.033 2.241 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.007 3.585 3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.685 2.078 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.203 2.013 4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.348 4.195 4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.546 2.622 5.195 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.697 3.126 3.935 1.00 0.00 H new ATOM 378 N LEU A 25 5.049 -1.386 2.289 1.00 0.00 N ATOM 379 CA LEU A 25 5.860 -2.574 2.709 1.00 0.00 C ATOM 380 C LEU A 25 7.287 -2.467 2.156 1.00 0.00 C ATOM 381 O LEU A 25 8.250 -2.716 2.858 1.00 0.00 O ATOM 382 CB LEU A 25 5.141 -3.789 2.110 1.00 0.00 C ATOM 383 CG LEU A 25 4.503 -4.614 3.229 1.00 0.00 C ATOM 384 CD1 LEU A 25 3.272 -3.884 3.772 1.00 0.00 C ATOM 385 CD2 LEU A 25 4.082 -5.979 2.677 1.00 0.00 C ATOM 0 H LEU A 25 4.243 -1.600 1.702 1.00 0.00 H new ATOM 0 HA LEU A 25 5.944 -2.648 3.793 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.376 -3.461 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.847 -4.402 1.550 1.00 0.00 H new ATOM 0 HG LEU A 25 5.226 -4.750 4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.821 -4.475 4.569 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.569 -2.912 4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.548 -3.744 2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.627 -6.569 3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.361 -5.839 1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.958 -6.502 2.293 1.00 0.00 H new ATOM 397 N GLN A 26 7.428 -2.092 0.906 1.00 0.00 N ATOM 398 CA GLN A 26 8.794 -1.959 0.308 1.00 0.00 C ATOM 399 C GLN A 26 9.591 -0.882 1.059 1.00 0.00 C ATOM 400 O GLN A 26 10.763 -1.052 1.343 1.00 0.00 O ATOM 401 CB GLN A 26 8.564 -1.547 -1.151 1.00 0.00 C ATOM 402 CG GLN A 26 9.308 -2.512 -2.083 1.00 0.00 C ATOM 403 CD GLN A 26 8.309 -3.464 -2.748 1.00 0.00 C ATOM 404 OE1 GLN A 26 8.169 -4.601 -2.340 1.00 0.00 O ATOM 405 NE2 GLN A 26 7.605 -3.049 -3.768 1.00 0.00 N ATOM 0 H GLN A 26 6.657 -1.873 0.275 1.00 0.00 H new ATOM 0 HA GLN A 26 9.365 -2.885 0.374 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.498 -1.556 -1.378 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.915 -0.528 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.852 -1.951 -2.843 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.046 -3.081 -1.518 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.720 -2.096 -4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.941 -3.678 -4.219 1.00 0.00 H new ATOM 414 N GLN A 27 8.956 0.217 1.396 1.00 0.00 N ATOM 415 CA GLN A 27 9.667 1.302 2.145 1.00 0.00 C ATOM 416 C GLN A 27 10.050 0.809 3.546 1.00 0.00 C ATOM 417 O GLN A 27 11.122 1.096 4.044 1.00 0.00 O ATOM 418 CB GLN A 27 8.664 2.459 2.232 1.00 0.00 C ATOM 419 CG GLN A 27 9.322 3.754 1.744 1.00 0.00 C ATOM 420 CD GLN A 27 8.389 4.474 0.765 1.00 0.00 C ATOM 421 OE1 GLN A 27 8.793 4.833 -0.324 1.00 0.00 O ATOM 422 NE2 GLN A 27 7.148 4.707 1.105 1.00 0.00 N ATOM 0 H GLN A 27 7.977 0.409 1.185 1.00 0.00 H new ATOM 0 HA GLN A 27 10.590 1.608 1.652 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.785 2.237 1.627 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.322 2.579 3.260 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.544 4.402 2.592 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.271 3.529 1.257 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.804 4.408 2.018 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.524 5.188 0.458 1.00 0.00 H new ATOM 431 N ALA A 28 9.178 0.060 4.176 1.00 0.00 N ATOM 432 CA ALA A 28 9.479 -0.472 5.542 1.00 0.00 C ATOM 433 C ALA A 28 10.725 -1.363 5.502 1.00 0.00 C ATOM 434 O ALA A 28 11.566 -1.308 6.381 1.00 0.00 O ATOM 435 CB ALA A 28 8.245 -1.287 5.941 1.00 0.00 C ATOM 0 H ALA A 28 8.267 -0.207 3.802 1.00 0.00 H new ATOM 0 HA ALA A 28 9.683 0.326 6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.394 -1.709 6.935 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.368 -0.639 5.949 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.094 -2.093 5.223 1.00 0.00 H new ATOM 441 N SER A 29 10.853 -2.170 4.479 1.00 0.00 N ATOM 442 CA SER A 29 12.051 -3.060 4.363 1.00 0.00 C ATOM 443 C SER A 29 13.316 -2.214 4.167 1.00 0.00 C ATOM 444 O SER A 29 14.359 -2.514 4.714 1.00 0.00 O ATOM 445 CB SER A 29 11.794 -3.935 3.134 1.00 0.00 C ATOM 446 OG SER A 29 12.551 -5.135 3.243 1.00 0.00 O ATOM 0 H SER A 29 10.179 -2.252 3.718 1.00 0.00 H new ATOM 0 HA SER A 29 12.202 -3.663 5.259 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.732 -4.168 3.055 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.071 -3.398 2.227 1.00 0.00 H new ATOM 0 HG SER A 29 13.505 -4.928 3.161 1.00 0.00 H new ATOM 452 N LYS A 30 13.227 -1.154 3.394 1.00 0.00 N ATOM 453 CA LYS A 30 14.424 -0.283 3.171 1.00 0.00 C ATOM 454 C LYS A 30 14.817 0.419 4.477 1.00 0.00 C ATOM 455 O LYS A 30 15.983 0.599 4.757 1.00 0.00 O ATOM 456 CB LYS A 30 13.994 0.745 2.118 1.00 0.00 C ATOM 457 CG LYS A 30 15.208 1.162 1.279 1.00 0.00 C ATOM 458 CD LYS A 30 15.876 2.390 1.908 1.00 0.00 C ATOM 459 CE LYS A 30 17.264 2.591 1.287 1.00 0.00 C ATOM 460 NZ LYS A 30 17.361 4.051 0.992 1.00 0.00 N ATOM 0 H LYS A 30 12.379 -0.857 2.911 1.00 0.00 H new ATOM 0 HA LYS A 30 15.290 -0.857 2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.223 0.321 1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.558 1.618 2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.921 0.339 1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 30 14.897 1.388 0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 30 15.261 3.275 1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.964 2.257 2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 30 18.050 2.276 1.973 1.00 0.00 H new ATOM 0 HE3 LYS A 30 17.377 1.999 0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 18.286 4.258 0.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 16.606 4.322 0.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 17.258 4.591 1.875 1.00 0.00 H new ATOM 474 N GLN A 31 13.854 0.809 5.276 1.00 0.00 N ATOM 475 CA GLN A 31 14.179 1.491 6.570 1.00 0.00 C ATOM 476 C GLN A 31 14.857 0.509 7.539 1.00 0.00 C ATOM 477 O GLN A 31 15.596 0.907 8.418 1.00 0.00 O ATOM 478 CB GLN A 31 12.832 1.961 7.131 1.00 0.00 C ATOM 479 CG GLN A 31 12.919 3.446 7.500 1.00 0.00 C ATOM 480 CD GLN A 31 12.554 4.313 6.288 1.00 0.00 C ATOM 481 OE1 GLN A 31 12.595 3.859 5.159 1.00 0.00 O ATOM 482 NE2 GLN A 31 12.198 5.555 6.475 1.00 0.00 N ATOM 0 H GLN A 31 12.859 0.685 5.090 1.00 0.00 H new ATOM 0 HA GLN A 31 14.870 2.322 6.430 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.045 1.805 6.393 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.567 1.372 8.009 1.00 0.00 H new ATOM 0 HG2 GLN A 31 12.245 3.663 8.328 1.00 0.00 H new ATOM 0 HG3 GLN A 31 13.927 3.686 7.838 1.00 0.00 H new ATOM 0 HE21 GLN A 31 12.163 5.939 7.419 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.955 6.142 5.677 1.00 0.00 H new ATOM 491 N ALA A 32 14.608 -0.770 7.383 1.00 0.00 N ATOM 492 CA ALA A 32 15.237 -1.780 8.289 1.00 0.00 C ATOM 493 C ALA A 32 16.569 -2.274 7.703 1.00 0.00 C ATOM 494 O ALA A 32 17.521 -2.510 8.423 1.00 0.00 O ATOM 495 CB ALA A 32 14.227 -2.928 8.366 1.00 0.00 C ATOM 0 H ALA A 32 13.995 -1.157 6.666 1.00 0.00 H new ATOM 0 HA ALA A 32 15.461 -1.365 9.272 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.617 -3.712 9.015 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.285 -2.557 8.770 1.00 0.00 H new ATOM 0 HB3 ALA A 32 14.059 -3.333 7.368 1.00 0.00 H new ATOM 501 N GLN A 33 16.638 -2.439 6.403 1.00 0.00 N ATOM 502 CA GLN A 33 17.903 -2.925 5.766 1.00 0.00 C ATOM 503 C GLN A 33 18.810 -1.745 5.393 1.00 0.00 C ATOM 504 O GLN A 33 19.980 -1.724 5.731 1.00 0.00 O ATOM 505 CB GLN A 33 17.454 -3.670 4.504 1.00 0.00 C ATOM 506 CG GLN A 33 16.861 -5.027 4.889 1.00 0.00 C ATOM 507 CD GLN A 33 16.374 -5.751 3.630 1.00 0.00 C ATOM 508 OE1 GLN A 33 15.343 -5.412 3.080 1.00 0.00 O ATOM 509 NE2 GLN A 33 17.074 -6.741 3.146 1.00 0.00 N ATOM 0 H GLN A 33 15.871 -2.258 5.755 1.00 0.00 H new ATOM 0 HA GLN A 33 18.477 -3.563 6.439 1.00 0.00 H new ATOM 0 HB2 GLN A 33 16.714 -3.079 3.965 1.00 0.00 H new ATOM 0 HB3 GLN A 33 18.301 -3.810 3.832 1.00 0.00 H new ATOM 0 HG2 GLN A 33 17.610 -5.631 5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 33 16.033 -4.889 5.585 1.00 0.00 H new ATOM 0 HE21 GLN A 33 17.939 -7.027 3.605 1.00 0.00 H new ATOM 0 HE22 GLN A 33 16.756 -7.229 2.308 1.00 0.00 H new ATOM 518 N ASP A 34 18.276 -0.771 4.690 1.00 0.00 N ATOM 519 CA ASP A 34 19.086 0.422 4.270 1.00 0.00 C ATOM 520 C ASP A 34 20.363 -0.004 3.526 1.00 0.00 C ATOM 521 O ASP A 34 21.355 0.698 3.555 1.00 0.00 O ATOM 522 CB ASP A 34 19.440 1.159 5.572 1.00 0.00 C ATOM 523 CG ASP A 34 18.338 2.165 5.919 1.00 0.00 C ATOM 524 OD1 ASP A 34 17.941 2.916 5.039 1.00 0.00 O ATOM 525 OD2 ASP A 34 17.912 2.173 7.063 1.00 0.00 O ATOM 0 H ASP A 34 17.303 -0.752 4.386 1.00 0.00 H new ATOM 0 HA ASP A 34 18.528 1.056 3.581 1.00 0.00 H new ATOM 0 HB2 ASP A 34 19.559 0.442 6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 34 20.393 1.675 5.460 1.00 0.00 H new ATOM 530 N ILE A 35 20.334 -1.147 2.862 1.00 0.00 N ATOM 531 CA ILE A 35 21.532 -1.658 2.099 1.00 0.00 C ATOM 532 C ILE A 35 22.855 -1.289 2.798 1.00 0.00 C ATOM 533 O ILE A 35 23.813 -0.888 2.162 1.00 0.00 O ATOM 534 CB ILE A 35 21.448 -1.026 0.695 1.00 0.00 C ATOM 535 CG1 ILE A 35 21.342 0.503 0.794 1.00 0.00 C ATOM 536 CG2 ILE A 35 20.223 -1.575 -0.041 1.00 0.00 C ATOM 537 CD1 ILE A 35 21.609 1.129 -0.577 1.00 0.00 C ATOM 0 H ILE A 35 19.517 -1.756 2.817 1.00 0.00 H new ATOM 0 HA ILE A 35 21.521 -2.747 2.046 1.00 0.00 H new ATOM 0 HB ILE A 35 22.355 -1.279 0.145 1.00 0.00 H new ATOM 0 HG12 ILE A 35 20.350 0.786 1.147 1.00 0.00 H new ATOM 0 HG13 ILE A 35 22.059 0.880 1.523 1.00 0.00 H new ATOM 0 HG21 ILE A 35 20.164 -1.128 -1.033 1.00 0.00 H new ATOM 0 HG22 ILE A 35 20.310 -2.657 -0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 35 19.321 -1.331 0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 35 21.533 2.214 -0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 35 22.610 0.858 -0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 35 20.874 0.762 -1.294 1.00 0.00 H new ATOM 549 N GLN A 36 22.912 -1.427 4.102 1.00 0.00 N ATOM 550 CA GLN A 36 24.165 -1.088 4.843 1.00 0.00 C ATOM 551 C GLN A 36 24.496 -2.197 5.851 1.00 0.00 C ATOM 552 O GLN A 36 24.078 -2.141 6.993 1.00 0.00 O ATOM 553 CB GLN A 36 23.859 0.228 5.566 1.00 0.00 C ATOM 554 CG GLN A 36 24.122 1.406 4.623 1.00 0.00 C ATOM 555 CD GLN A 36 23.507 2.678 5.213 1.00 0.00 C ATOM 556 OE1 GLN A 36 22.422 3.073 4.834 1.00 0.00 O ATOM 557 NE2 GLN A 36 24.158 3.341 6.131 1.00 0.00 N ATOM 0 H GLN A 36 22.143 -1.760 4.684 1.00 0.00 H new ATOM 0 HA GLN A 36 25.026 -0.993 4.181 1.00 0.00 H new ATOM 0 HB2 GLN A 36 22.821 0.239 5.898 1.00 0.00 H new ATOM 0 HB3 GLN A 36 24.479 0.317 6.458 1.00 0.00 H new ATOM 0 HG2 GLN A 36 25.194 1.540 4.481 1.00 0.00 H new ATOM 0 HG3 GLN A 36 23.693 1.203 3.642 1.00 0.00 H new ATOM 0 HE21 GLN A 36 25.069 3.010 6.450 1.00 0.00 H new ATOM 0 HE22 GLN A 36 23.756 4.190 6.529 1.00 0.00 H new ATOM 566 N PRO A 37 25.239 -3.176 5.393 1.00 0.00 N ATOM 567 CA PRO A 37 25.631 -4.313 6.266 1.00 0.00 C ATOM 568 C PRO A 37 26.684 -3.870 7.291 1.00 0.00 C ATOM 569 O PRO A 37 27.600 -3.134 6.976 1.00 0.00 O ATOM 570 CB PRO A 37 26.212 -5.334 5.290 1.00 0.00 C ATOM 571 CG PRO A 37 26.671 -4.530 4.116 1.00 0.00 C ATOM 572 CD PRO A 37 25.778 -3.319 4.033 1.00 0.00 C ATOM 0 HA PRO A 37 24.799 -4.712 6.845 1.00 0.00 H new ATOM 0 HB2 PRO A 37 27.039 -5.883 5.740 1.00 0.00 H new ATOM 0 HB3 PRO A 37 25.463 -6.069 4.996 1.00 0.00 H new ATOM 0 HG2 PRO A 37 27.713 -4.233 4.236 1.00 0.00 H new ATOM 0 HG3 PRO A 37 26.610 -5.117 3.200 1.00 0.00 H new ATOM 0 HD2 PRO A 37 26.336 -2.433 3.730 1.00 0.00 H new ATOM 0 HD3 PRO A 37 24.982 -3.460 3.302 1.00 0.00 H new ATOM 580 N ALA A 38 26.552 -4.313 8.517 1.00 0.00 N ATOM 581 CA ALA A 38 27.537 -3.922 9.574 1.00 0.00 C ATOM 582 C ALA A 38 28.574 -5.034 9.783 1.00 0.00 C ATOM 583 O ALA A 38 29.763 -4.782 9.809 1.00 0.00 O ATOM 584 CB ALA A 38 26.702 -3.720 10.841 1.00 0.00 C ATOM 0 H ALA A 38 25.803 -4.930 8.832 1.00 0.00 H new ATOM 0 HA ALA A 38 28.092 -3.024 9.303 1.00 0.00 H new ATOM 0 HB1 ALA A 38 27.355 -3.431 11.665 1.00 0.00 H new ATOM 0 HB2 ALA A 38 25.965 -2.936 10.670 1.00 0.00 H new ATOM 0 HB3 ALA A 38 26.191 -4.650 11.092 1.00 0.00 H new ATOM 590 N MET A 39 28.132 -6.259 9.932 1.00 0.00 N ATOM 591 CA MET A 39 29.095 -7.389 10.140 1.00 0.00 C ATOM 592 C MET A 39 29.789 -7.767 8.820 1.00 0.00 C ATOM 593 O MET A 39 30.865 -8.332 8.824 1.00 0.00 O ATOM 594 CB MET A 39 28.252 -8.558 10.672 1.00 0.00 C ATOM 595 CG MET A 39 27.225 -9.002 9.622 1.00 0.00 C ATOM 596 SD MET A 39 26.759 -10.724 9.925 1.00 0.00 S ATOM 597 CE MET A 39 28.248 -11.491 9.235 1.00 0.00 C ATOM 0 H MET A 39 27.148 -6.526 9.919 1.00 0.00 H new ATOM 0 HA MET A 39 29.888 -7.118 10.837 1.00 0.00 H new ATOM 0 HB2 MET A 39 28.902 -9.394 10.930 1.00 0.00 H new ATOM 0 HB3 MET A 39 27.740 -8.258 11.586 1.00 0.00 H new ATOM 0 HG2 MET A 39 26.344 -8.362 9.667 1.00 0.00 H new ATOM 0 HG3 MET A 39 27.644 -8.898 8.621 1.00 0.00 H new ATOM 0 HE1 MET A 39 28.548 -12.331 9.861 1.00 0.00 H new ATOM 0 HE2 MET A 39 28.040 -11.847 8.226 1.00 0.00 H new ATOM 0 HE3 MET A 39 29.053 -10.757 9.202 1.00 0.00 H new ATOM 607 N GLN A 40 29.184 -7.460 7.696 1.00 0.00 N ATOM 608 CA GLN A 40 29.811 -7.801 6.382 1.00 0.00 C ATOM 609 C GLN A 40 30.285 -6.525 5.672 1.00 0.00 C ATOM 610 O GLN A 40 29.485 -5.611 5.531 1.00 0.00 O ATOM 611 CB GLN A 40 28.705 -8.489 5.576 1.00 0.00 C ATOM 612 CG GLN A 40 28.582 -9.950 6.016 1.00 0.00 C ATOM 613 CD GLN A 40 27.178 -10.468 5.692 1.00 0.00 C ATOM 614 OE1 GLN A 40 26.292 -10.415 6.521 1.00 0.00 O ATOM 615 NE2 GLN A 40 26.935 -10.971 4.511 1.00 0.00 N ATOM 616 OXT GLN A 40 31.440 -6.484 5.283 1.00 0.00 O ATOM 0 H GLN A 40 28.282 -6.988 7.634 1.00 0.00 H new ATOM 0 HA GLN A 40 30.685 -8.442 6.497 1.00 0.00 H new ATOM 0 HB2 GLN A 40 27.757 -7.972 5.726 1.00 0.00 H new ATOM 0 HB3 GLN A 40 28.931 -8.437 4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 40 29.331 -10.558 5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 40 28.774 -10.036 7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 40 27.678 -11.016 3.813 1.00 0.00 H new ATOM 0 HE22 GLN A 40 26.003 -11.318 4.287 1.00 0.00 H new TER 625 GLN A 40