USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=4 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 42:sc= 0.246 USER MOD Single : A 11 GLN : amide:sc= 0.0915 X(o=0.091,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+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.42) USER MOD Single : A 26 GLN : amide:sc= -0.167 K(o=-0.17,f=-1.2!) USER MOD Single : A 27 GLN : amide:sc= -0.0274 X(o=-0.027,f=-0.027) USER MOD Single : A 29 SER OG : rot 88:sc= 0.305 USER MOD Single : A 30 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.00212) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.068 X(o=-0.068,f=-0.068) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -22.290 7.901 4.811 1.00 0.00 N ATOM 2 CA ALA A 1 -22.312 6.450 5.168 1.00 0.00 C ATOM 3 C ALA A 1 -22.597 5.602 3.923 1.00 0.00 C ATOM 4 O ALA A 1 -23.546 5.845 3.201 1.00 0.00 O ATOM 5 CB ALA A 1 -23.443 6.302 6.189 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.096 8.465 5.663 1.00 0.00 H new ATOM 0 H2 ALA A 1 -21.546 8.073 4.105 1.00 0.00 H new ATOM 0 H3 ALA A 1 -23.212 8.176 4.417 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.357 6.113 5.571 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -23.520 5.260 6.499 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -23.232 6.924 7.059 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -24.384 6.617 5.738 1.00 0.00 H new ATOM 10 N SER A 2 -21.782 4.610 3.668 1.00 0.00 N ATOM 11 CA SER A 2 -21.999 3.742 2.470 1.00 0.00 C ATOM 12 C SER A 2 -21.885 2.262 2.853 1.00 0.00 C ATOM 13 O SER A 2 -20.827 1.787 3.225 1.00 0.00 O ATOM 14 CB SER A 2 -20.893 4.134 1.485 1.00 0.00 C ATOM 15 OG SER A 2 -19.647 4.206 2.170 1.00 0.00 O ATOM 0 H SER A 2 -20.974 4.363 4.239 1.00 0.00 H new ATOM 0 HA SER A 2 -22.991 3.878 2.040 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.834 3.403 0.679 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.124 5.096 1.027 1.00 0.00 H new ATOM 0 HG SER A 2 -19.569 3.450 2.788 1.00 0.00 H new ATOM 21 N ARG A 3 -22.969 1.532 2.765 1.00 0.00 N ATOM 22 CA ARG A 3 -22.934 0.078 3.120 1.00 0.00 C ATOM 23 C ARG A 3 -23.042 -0.783 1.855 1.00 0.00 C ATOM 24 O ARG A 3 -22.241 -1.671 1.633 1.00 0.00 O ATOM 25 CB ARG A 3 -24.145 -0.144 4.030 1.00 0.00 C ATOM 26 CG ARG A 3 -23.690 -0.162 5.493 1.00 0.00 C ATOM 27 CD ARG A 3 -24.833 -0.665 6.380 1.00 0.00 C ATOM 28 NE ARG A 3 -25.724 0.515 6.568 1.00 0.00 N ATOM 29 CZ ARG A 3 -25.865 1.046 7.753 1.00 0.00 C ATOM 30 NH1 ARG A 3 -25.044 1.985 8.149 1.00 0.00 N ATOM 31 NH2 ARG A 3 -26.826 0.638 8.540 1.00 0.00 N ATOM 0 H ARG A 3 -23.879 1.880 2.462 1.00 0.00 H new ATOM 0 HA ARG A 3 -22.002 -0.201 3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -24.879 0.647 3.876 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -24.634 -1.085 3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -22.818 -0.807 5.605 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -23.389 0.839 5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -25.366 -1.490 5.907 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -24.459 -1.033 7.335 1.00 0.00 H new ATOM 0 HE ARG A 3 -26.224 0.908 5.771 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -24.295 2.301 7.533 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -25.153 2.401 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -27.464 -0.094 8.228 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -26.937 1.052 9.466 1.00 0.00 H new ATOM 45 N ALA A 4 -24.024 -0.524 1.024 1.00 0.00 N ATOM 46 CA ALA A 4 -24.187 -1.326 -0.231 1.00 0.00 C ATOM 47 C ALA A 4 -23.115 -0.941 -1.258 1.00 0.00 C ATOM 48 O ALA A 4 -22.498 -1.793 -1.868 1.00 0.00 O ATOM 49 CB ALA A 4 -25.582 -0.975 -0.754 1.00 0.00 C ATOM 0 H ALA A 4 -24.720 0.209 1.161 1.00 0.00 H new ATOM 0 HA ALA A 4 -24.078 -2.395 -0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -25.775 -1.526 -1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -26.329 -1.244 -0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -25.637 0.095 -0.953 1.00 0.00 H new ATOM 55 N ALA A 5 -22.885 0.338 -1.446 1.00 0.00 N ATOM 56 CA ALA A 5 -21.847 0.785 -2.431 1.00 0.00 C ATOM 57 C ALA A 5 -20.452 0.297 -2.011 1.00 0.00 C ATOM 58 O ALA A 5 -19.579 0.129 -2.839 1.00 0.00 O ATOM 59 CB ALA A 5 -21.905 2.316 -2.413 1.00 0.00 C ATOM 0 H ALA A 5 -23.371 1.092 -0.960 1.00 0.00 H new ATOM 0 HA ALA A 5 -22.035 0.380 -3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -21.171 2.716 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -22.902 2.646 -2.706 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -21.684 2.677 -1.408 1.00 0.00 H new ATOM 65 N LEU A 6 -20.242 0.064 -0.733 1.00 0.00 N ATOM 66 CA LEU A 6 -18.904 -0.418 -0.258 1.00 0.00 C ATOM 67 C LEU A 6 -18.532 -1.745 -0.939 1.00 0.00 C ATOM 68 O LEU A 6 -17.372 -2.014 -1.182 1.00 0.00 O ATOM 69 CB LEU A 6 -19.066 -0.615 1.253 1.00 0.00 C ATOM 70 CG LEU A 6 -17.713 -0.973 1.877 1.00 0.00 C ATOM 71 CD1 LEU A 6 -17.366 0.042 2.969 1.00 0.00 C ATOM 72 CD2 LEU A 6 -17.792 -2.374 2.492 1.00 0.00 C ATOM 0 H LEU A 6 -20.940 0.187 0.000 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.108 0.288 -0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -19.457 0.295 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.789 -1.407 1.451 1.00 0.00 H new ATOM 0 HG LEU A 6 -16.942 -0.954 1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -16.403 -0.214 3.412 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -17.311 1.040 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -18.136 0.024 3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -16.831 -2.631 2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -18.564 -2.391 3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -18.038 -3.099 1.716 1.00 0.00 H new ATOM 84 N ILE A 7 -19.501 -2.570 -1.250 1.00 0.00 N ATOM 85 CA ILE A 7 -19.189 -3.871 -1.918 1.00 0.00 C ATOM 86 C ILE A 7 -18.899 -3.642 -3.409 1.00 0.00 C ATOM 87 O ILE A 7 -18.039 -4.284 -3.983 1.00 0.00 O ATOM 88 CB ILE A 7 -20.444 -4.736 -1.736 1.00 0.00 C ATOM 89 CG1 ILE A 7 -20.666 -5.014 -0.243 1.00 0.00 C ATOM 90 CG2 ILE A 7 -20.269 -6.067 -2.476 1.00 0.00 C ATOM 91 CD1 ILE A 7 -22.145 -4.822 0.099 1.00 0.00 C ATOM 0 H ILE A 7 -20.491 -2.400 -1.071 1.00 0.00 H new ATOM 0 HA ILE A 7 -18.308 -4.350 -1.491 1.00 0.00 H new ATOM 0 HB ILE A 7 -21.305 -4.205 -2.142 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -20.355 -6.031 -0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -20.053 -4.342 0.358 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -21.162 -6.677 -2.344 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -20.115 -5.875 -3.538 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -19.405 -6.596 -2.073 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -22.302 -5.020 1.159 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -22.441 -3.797 -0.127 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -22.748 -5.512 -0.492 1.00 0.00 H new ATOM 103 N GLU A 8 -19.608 -2.733 -4.035 1.00 0.00 N ATOM 104 CA GLU A 8 -19.376 -2.463 -5.488 1.00 0.00 C ATOM 105 C GLU A 8 -18.197 -1.498 -5.671 1.00 0.00 C ATOM 106 O GLU A 8 -17.185 -1.848 -6.251 1.00 0.00 O ATOM 107 CB GLU A 8 -20.676 -1.829 -5.992 1.00 0.00 C ATOM 108 CG GLU A 8 -21.801 -2.870 -5.966 1.00 0.00 C ATOM 109 CD GLU A 8 -23.154 -2.171 -6.141 1.00 0.00 C ATOM 110 OE1 GLU A 8 -23.472 -1.315 -5.328 1.00 0.00 O ATOM 111 OE2 GLU A 8 -23.852 -2.507 -7.082 1.00 0.00 O ATOM 0 H GLU A 8 -20.337 -2.167 -3.602 1.00 0.00 H new ATOM 0 HA GLU A 8 -19.128 -3.371 -6.038 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -20.942 -0.976 -5.368 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -20.539 -1.452 -7.006 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -21.652 -3.601 -6.761 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -21.782 -3.417 -5.023 1.00 0.00 H new ATOM 118 N GLU A 9 -18.317 -0.287 -5.176 1.00 0.00 N ATOM 119 CA GLU A 9 -17.202 0.703 -5.318 1.00 0.00 C ATOM 120 C GLU A 9 -15.964 0.228 -4.547 1.00 0.00 C ATOM 121 O GLU A 9 -14.846 0.420 -4.985 1.00 0.00 O ATOM 122 CB GLU A 9 -17.741 2.009 -4.724 1.00 0.00 C ATOM 123 CG GLU A 9 -18.407 2.842 -5.826 1.00 0.00 C ATOM 124 CD GLU A 9 -19.685 3.495 -5.287 1.00 0.00 C ATOM 125 OE1 GLU A 9 -19.611 4.142 -4.253 1.00 0.00 O ATOM 126 OE2 GLU A 9 -20.716 3.345 -5.921 1.00 0.00 O ATOM 0 H GLU A 9 -19.139 0.057 -4.680 1.00 0.00 H new ATOM 0 HA GLU A 9 -16.897 0.828 -6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -18.460 1.791 -3.935 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -16.929 2.575 -4.268 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -17.718 3.609 -6.181 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -18.645 2.208 -6.680 1.00 0.00 H new ATOM 133 N GLY A 10 -16.157 -0.396 -3.406 1.00 0.00 N ATOM 134 CA GLY A 10 -14.995 -0.893 -2.607 1.00 0.00 C ATOM 135 C GLY A 10 -14.186 -1.895 -3.438 1.00 0.00 C ATOM 136 O GLY A 10 -12.982 -1.977 -3.312 1.00 0.00 O ATOM 0 H GLY A 10 -17.072 -0.581 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -14.362 -0.057 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.348 -1.367 -1.691 1.00 0.00 H new ATOM 140 N GLN A 11 -14.836 -2.650 -4.294 1.00 0.00 N ATOM 141 CA GLN A 11 -14.095 -3.636 -5.143 1.00 0.00 C ATOM 142 C GLN A 11 -13.059 -2.904 -6.010 1.00 0.00 C ATOM 143 O GLN A 11 -11.945 -3.364 -6.181 1.00 0.00 O ATOM 144 CB GLN A 11 -15.161 -4.300 -6.022 1.00 0.00 C ATOM 145 CG GLN A 11 -14.983 -5.821 -5.985 1.00 0.00 C ATOM 146 CD GLN A 11 -16.257 -6.497 -6.497 1.00 0.00 C ATOM 147 OE1 GLN A 11 -16.311 -6.939 -7.627 1.00 0.00 O ATOM 148 NE2 GLN A 11 -17.292 -6.595 -5.709 1.00 0.00 N ATOM 0 H GLN A 11 -15.845 -2.625 -4.440 1.00 0.00 H new ATOM 0 HA GLN A 11 -13.555 -4.371 -4.546 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -16.157 -4.032 -5.669 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -15.078 -3.939 -7.047 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.132 -6.113 -6.600 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -14.769 -6.148 -4.968 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -17.247 -6.224 -4.760 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -18.146 -7.043 -6.042 1.00 0.00 H new ATOM 157 N ARG A 12 -13.420 -1.763 -6.546 1.00 0.00 N ATOM 158 CA ARG A 12 -12.463 -0.987 -7.393 1.00 0.00 C ATOM 159 C ARG A 12 -11.488 -0.203 -6.501 1.00 0.00 C ATOM 160 O ARG A 12 -10.303 -0.140 -6.773 1.00 0.00 O ATOM 161 CB ARG A 12 -13.340 -0.031 -8.210 1.00 0.00 C ATOM 162 CG ARG A 12 -12.485 0.694 -9.255 1.00 0.00 C ATOM 163 CD ARG A 12 -12.284 2.154 -8.832 1.00 0.00 C ATOM 164 NE ARG A 12 -13.293 2.931 -9.608 1.00 0.00 N ATOM 165 CZ ARG A 12 -13.736 4.071 -9.148 1.00 0.00 C ATOM 166 NH1 ARG A 12 -12.944 5.110 -9.110 1.00 0.00 N ATOM 167 NH2 ARG A 12 -14.970 4.171 -8.726 1.00 0.00 N ATOM 0 H ARG A 12 -14.339 -1.335 -6.432 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.860 -1.629 -8.035 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -14.138 -0.586 -8.702 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.816 0.694 -7.550 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -11.520 0.198 -9.357 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.970 0.651 -10.230 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -12.433 2.277 -7.759 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.272 2.492 -9.054 1.00 0.00 H new ATOM 0 HE ARG A 12 -13.638 2.572 -10.499 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.982 5.030 -9.439 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -13.288 6.001 -8.751 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -15.587 3.359 -8.756 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -15.316 5.061 -8.367 1.00 0.00 H new ATOM 181 N ILE A 13 -11.980 0.388 -5.436 1.00 0.00 N ATOM 182 CA ILE A 13 -11.086 1.165 -4.519 1.00 0.00 C ATOM 183 C ILE A 13 -10.057 0.231 -3.863 1.00 0.00 C ATOM 184 O ILE A 13 -8.911 0.596 -3.684 1.00 0.00 O ATOM 185 CB ILE A 13 -12.018 1.777 -3.464 1.00 0.00 C ATOM 186 CG1 ILE A 13 -12.924 2.821 -4.126 1.00 0.00 C ATOM 187 CG2 ILE A 13 -11.186 2.452 -2.368 1.00 0.00 C ATOM 188 CD1 ILE A 13 -14.114 3.124 -3.211 1.00 0.00 C ATOM 0 H ILE A 13 -12.963 0.365 -5.163 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.522 1.933 -5.049 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.628 0.988 -3.023 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.361 3.734 -4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -13.278 2.452 -5.089 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.851 2.885 -1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.540 1.713 -1.894 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.574 3.239 -2.809 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -14.757 3.867 -3.684 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -14.682 2.210 -3.038 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.751 3.512 -2.259 1.00 0.00 H new ATOM 200 N ALA A 14 -10.458 -0.971 -3.512 1.00 0.00 N ATOM 201 CA ALA A 14 -9.502 -1.936 -2.877 1.00 0.00 C ATOM 202 C ALA A 14 -8.267 -2.132 -3.766 1.00 0.00 C ATOM 203 O ALA A 14 -7.155 -2.234 -3.280 1.00 0.00 O ATOM 204 CB ALA A 14 -10.281 -3.249 -2.747 1.00 0.00 C ATOM 0 H ALA A 14 -11.406 -1.324 -3.638 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.144 -1.577 -1.912 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.644 -4.006 -2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.161 -3.090 -2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -10.592 -3.587 -3.735 1.00 0.00 H new ATOM 210 N GLU A 15 -8.453 -2.171 -5.066 1.00 0.00 N ATOM 211 CA GLU A 15 -7.291 -2.345 -5.992 1.00 0.00 C ATOM 212 C GLU A 15 -6.459 -1.056 -6.040 1.00 0.00 C ATOM 213 O GLU A 15 -5.243 -1.093 -6.037 1.00 0.00 O ATOM 214 CB GLU A 15 -7.913 -2.641 -7.361 1.00 0.00 C ATOM 215 CG GLU A 15 -6.829 -3.133 -8.329 1.00 0.00 C ATOM 216 CD GLU A 15 -6.574 -4.626 -8.102 1.00 0.00 C ATOM 217 OE1 GLU A 15 -5.748 -4.946 -7.263 1.00 0.00 O ATOM 218 OE2 GLU A 15 -7.209 -5.424 -8.772 1.00 0.00 O ATOM 0 H GLU A 15 -9.361 -2.090 -5.524 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.621 -3.143 -5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.693 -3.395 -7.261 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.387 -1.743 -7.757 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.142 -2.960 -9.359 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.908 -2.570 -8.176 1.00 0.00 H new ATOM 225 N MET A 16 -7.108 0.086 -6.077 1.00 0.00 N ATOM 226 CA MET A 16 -6.358 1.382 -6.119 1.00 0.00 C ATOM 227 C MET A 16 -5.599 1.598 -4.804 1.00 0.00 C ATOM 228 O MET A 16 -4.438 1.962 -4.805 1.00 0.00 O ATOM 229 CB MET A 16 -7.426 2.466 -6.306 1.00 0.00 C ATOM 230 CG MET A 16 -7.348 3.023 -7.729 1.00 0.00 C ATOM 231 SD MET A 16 -8.535 2.153 -8.784 1.00 0.00 S ATOM 232 CE MET A 16 -8.166 3.034 -10.320 1.00 0.00 C ATOM 0 H MET A 16 -8.124 0.175 -6.080 1.00 0.00 H new ATOM 0 HA MET A 16 -5.620 1.400 -6.921 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.417 2.051 -6.121 1.00 0.00 H new ATOM 0 HB3 MET A 16 -7.276 3.267 -5.582 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.564 4.091 -7.725 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.339 2.903 -8.123 1.00 0.00 H new ATOM 0 HE1 MET A 16 -8.798 2.649 -11.121 1.00 0.00 H new ATOM 0 HE2 MET A 16 -8.359 4.098 -10.185 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.118 2.886 -10.582 1.00 0.00 H new ATOM 242 N LEU A 17 -6.244 1.369 -3.685 1.00 0.00 N ATOM 243 CA LEU A 17 -5.559 1.553 -2.367 1.00 0.00 C ATOM 244 C LEU A 17 -4.471 0.486 -2.179 1.00 0.00 C ATOM 245 O LEU A 17 -3.521 0.687 -1.445 1.00 0.00 O ATOM 246 CB LEU A 17 -6.661 1.398 -1.307 1.00 0.00 C ATOM 247 CG LEU A 17 -6.642 2.594 -0.343 1.00 0.00 C ATOM 248 CD1 LEU A 17 -5.293 2.657 0.379 1.00 0.00 C ATOM 249 CD2 LEU A 17 -6.864 3.894 -1.124 1.00 0.00 C ATOM 0 H LEU A 17 -7.215 1.063 -3.628 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.067 2.523 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.635 1.328 -1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.514 0.472 -0.752 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.439 2.472 0.390 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.285 3.507 1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.139 1.737 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.494 2.772 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.850 4.739 -0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.072 4.014 -1.863 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.829 3.854 -1.630 1.00 0.00 H new ATOM 261 N LYS A 18 -4.602 -0.637 -2.844 1.00 0.00 N ATOM 262 CA LYS A 18 -3.576 -1.724 -2.720 1.00 0.00 C ATOM 263 C LYS A 18 -2.191 -1.191 -3.110 1.00 0.00 C ATOM 264 O LYS A 18 -1.210 -1.449 -2.440 1.00 0.00 O ATOM 265 CB LYS A 18 -4.022 -2.820 -3.697 1.00 0.00 C ATOM 266 CG LYS A 18 -3.948 -4.187 -3.010 1.00 0.00 C ATOM 267 CD LYS A 18 -2.859 -5.038 -3.672 1.00 0.00 C ATOM 268 CE LYS A 18 -2.896 -6.462 -3.103 1.00 0.00 C ATOM 269 NZ LYS A 18 -2.055 -6.415 -1.871 1.00 0.00 N ATOM 0 H LYS A 18 -5.378 -0.849 -3.470 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.500 -2.099 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.040 -2.627 -4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.386 -2.812 -4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.730 -4.061 -1.949 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.911 -4.693 -3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.010 -5.064 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.880 -4.592 -3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.917 -6.767 -2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.503 -7.183 -3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.035 -7.356 -1.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.087 -6.130 -2.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.456 -5.727 -1.203 1.00 0.00 H new ATOM 283 N SER A 19 -2.111 -0.442 -4.186 1.00 0.00 N ATOM 284 CA SER A 19 -0.791 0.122 -4.617 1.00 0.00 C ATOM 285 C SER A 19 -0.258 1.086 -3.550 1.00 0.00 C ATOM 286 O SER A 19 0.924 1.112 -3.261 1.00 0.00 O ATOM 287 CB SER A 19 -1.073 0.871 -5.921 1.00 0.00 C ATOM 288 OG SER A 19 -0.908 -0.019 -7.018 1.00 0.00 O ATOM 0 H SER A 19 -2.901 -0.198 -4.783 1.00 0.00 H new ATOM 0 HA SER A 19 -0.039 -0.655 -4.754 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.087 1.272 -5.912 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.396 1.719 -6.021 1.00 0.00 H new ATOM 0 HG SER A 19 -1.090 0.457 -7.855 1.00 0.00 H new ATOM 294 N LYS A 20 -1.126 1.872 -2.956 1.00 0.00 N ATOM 295 CA LYS A 20 -0.679 2.831 -1.897 1.00 0.00 C ATOM 296 C LYS A 20 -0.073 2.062 -0.717 1.00 0.00 C ATOM 297 O LYS A 20 0.928 2.462 -0.154 1.00 0.00 O ATOM 298 CB LYS A 20 -1.945 3.574 -1.457 1.00 0.00 C ATOM 299 CG LYS A 20 -2.388 4.544 -2.558 1.00 0.00 C ATOM 300 CD LYS A 20 -1.864 5.950 -2.248 1.00 0.00 C ATOM 301 CE LYS A 20 -2.804 6.645 -1.254 1.00 0.00 C ATOM 302 NZ LYS A 20 -3.471 7.727 -2.036 1.00 0.00 N ATOM 0 H LYS A 20 -2.125 1.890 -3.160 1.00 0.00 H new ATOM 0 HA LYS A 20 0.084 3.518 -2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.742 2.860 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.754 4.121 -0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.011 4.210 -3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.476 4.558 -2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.859 5.890 -1.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.794 6.533 -3.166 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.534 5.945 -0.848 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.250 7.054 -0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.129 8.245 -1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.753 8.383 -2.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.997 7.308 -2.830 1.00 0.00 H new ATOM 316 N ILE A 21 -0.671 0.953 -0.347 1.00 0.00 N ATOM 317 CA ILE A 21 -0.129 0.147 0.792 1.00 0.00 C ATOM 318 C ILE A 21 1.158 -0.572 0.369 1.00 0.00 C ATOM 319 O ILE A 21 2.053 -0.775 1.167 1.00 0.00 O ATOM 320 CB ILE A 21 -1.230 -0.867 1.135 1.00 0.00 C ATOM 321 CG1 ILE A 21 -2.495 -0.126 1.585 1.00 0.00 C ATOM 322 CG2 ILE A 21 -0.753 -1.781 2.268 1.00 0.00 C ATOM 323 CD1 ILE A 21 -3.732 -0.914 1.152 1.00 0.00 C ATOM 0 H ILE A 21 -1.510 0.573 -0.785 1.00 0.00 H new ATOM 0 HA ILE A 21 0.124 0.770 1.650 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.452 -1.464 0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.491 -0.003 2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.517 0.873 1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.536 -2.500 2.510 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.144 -2.314 1.952 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.527 -1.181 3.149 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.630 -0.386 1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.738 -1.014 0.067 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.711 -1.904 1.608 1.00 0.00 H new ATOM 335 N GLN A 22 1.255 -0.953 -0.881 1.00 0.00 N ATOM 336 CA GLN A 22 2.485 -1.656 -1.365 1.00 0.00 C ATOM 337 C GLN A 22 3.711 -0.751 -1.185 1.00 0.00 C ATOM 338 O GLN A 22 4.730 -1.173 -0.669 1.00 0.00 O ATOM 339 CB GLN A 22 2.231 -1.946 -2.849 1.00 0.00 C ATOM 340 CG GLN A 22 3.341 -2.849 -3.404 1.00 0.00 C ATOM 341 CD GLN A 22 3.493 -4.095 -2.524 1.00 0.00 C ATOM 342 OE1 GLN A 22 2.567 -4.868 -2.378 1.00 0.00 O ATOM 343 NE2 GLN A 22 4.629 -4.322 -1.925 1.00 0.00 N ATOM 0 H GLN A 22 0.535 -0.808 -1.588 1.00 0.00 H new ATOM 0 HA GLN A 22 2.683 -2.573 -0.810 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.262 -2.429 -2.973 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.196 -1.012 -3.410 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.105 -3.143 -4.427 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.283 -2.302 -3.439 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.408 -3.674 -2.046 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.739 -5.147 -1.335 1.00 0.00 H new ATOM 352 N GLY A 23 3.611 0.494 -1.591 1.00 0.00 N ATOM 353 CA GLY A 23 4.762 1.434 -1.425 1.00 0.00 C ATOM 354 C GLY A 23 5.039 1.621 0.070 1.00 0.00 C ATOM 355 O GLY A 23 6.175 1.607 0.505 1.00 0.00 O ATOM 0 H GLY A 23 2.783 0.897 -2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.646 1.039 -1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.535 2.394 -1.889 1.00 0.00 H new ATOM 359 N LEU A 24 4.000 1.778 0.859 1.00 0.00 N ATOM 360 CA LEU A 24 4.183 1.949 2.336 1.00 0.00 C ATOM 361 C LEU A 24 4.843 0.697 2.929 1.00 0.00 C ATOM 362 O LEU A 24 5.705 0.788 3.783 1.00 0.00 O ATOM 363 CB LEU A 24 2.766 2.131 2.895 1.00 0.00 C ATOM 364 CG LEU A 24 2.840 2.544 4.370 1.00 0.00 C ATOM 365 CD1 LEU A 24 1.858 3.689 4.632 1.00 0.00 C ATOM 366 CD2 LEU A 24 2.474 1.348 5.255 1.00 0.00 C ATOM 0 H LEU A 24 3.031 1.795 0.541 1.00 0.00 H new ATOM 0 HA LEU A 24 4.825 2.795 2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.233 2.890 2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.204 1.203 2.795 1.00 0.00 H new ATOM 0 HG LEU A 24 3.853 2.873 4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.912 3.982 5.681 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.117 4.541 4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.845 3.360 4.398 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.527 1.642 6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.462 1.018 5.021 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.173 0.532 5.071 1.00 0.00 H new ATOM 378 N LEU A 25 4.448 -0.470 2.472 1.00 0.00 N ATOM 379 CA LEU A 25 5.055 -1.736 2.994 1.00 0.00 C ATOM 380 C LEU A 25 6.544 -1.800 2.624 1.00 0.00 C ATOM 381 O LEU A 25 7.367 -2.226 3.413 1.00 0.00 O ATOM 382 CB LEU A 25 4.279 -2.866 2.309 1.00 0.00 C ATOM 383 CG LEU A 25 4.686 -4.215 2.912 1.00 0.00 C ATOM 384 CD1 LEU A 25 3.434 -5.041 3.215 1.00 0.00 C ATOM 385 CD2 LEU A 25 5.566 -4.976 1.917 1.00 0.00 C ATOM 0 H LEU A 25 3.730 -0.599 1.759 1.00 0.00 H new ATOM 0 HA LEU A 25 4.994 -1.805 4.080 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.207 -2.711 2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.480 -2.861 1.238 1.00 0.00 H new ATOM 0 HG LEU A 25 5.241 -4.044 3.834 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.726 -6.000 3.644 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.806 -4.502 3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.878 -5.210 2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.855 -5.935 2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.010 -5.144 0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.460 -4.391 1.701 1.00 0.00 H new ATOM 397 N GLN A 26 6.893 -1.372 1.432 1.00 0.00 N ATOM 398 CA GLN A 26 8.329 -1.396 1.009 1.00 0.00 C ATOM 399 C GLN A 26 9.156 -0.453 1.892 1.00 0.00 C ATOM 400 O GLN A 26 10.260 -0.775 2.287 1.00 0.00 O ATOM 401 CB GLN A 26 8.331 -0.913 -0.445 1.00 0.00 C ATOM 402 CG GLN A 26 9.695 -1.203 -1.083 1.00 0.00 C ATOM 403 CD GLN A 26 10.513 0.090 -1.164 1.00 0.00 C ATOM 404 OE1 GLN A 26 11.054 0.545 -0.176 1.00 0.00 O ATOM 405 NE2 GLN A 26 10.630 0.706 -2.309 1.00 0.00 N ATOM 0 H GLN A 26 6.244 -1.007 0.735 1.00 0.00 H new ATOM 0 HA GLN A 26 8.768 -2.389 1.104 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.542 -1.414 -1.006 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.120 0.156 -0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.231 -1.948 -0.495 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.559 -1.622 -2.080 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.177 0.327 -3.141 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.174 1.566 -2.372 1.00 0.00 H new ATOM 414 N GLN A 27 8.623 0.706 2.210 1.00 0.00 N ATOM 415 CA GLN A 27 9.370 1.671 3.076 1.00 0.00 C ATOM 416 C GLN A 27 9.656 1.031 4.440 1.00 0.00 C ATOM 417 O GLN A 27 10.749 1.127 4.965 1.00 0.00 O ATOM 418 CB GLN A 27 8.440 2.881 3.227 1.00 0.00 C ATOM 419 CG GLN A 27 9.207 4.055 3.846 1.00 0.00 C ATOM 420 CD GLN A 27 10.071 4.734 2.777 1.00 0.00 C ATOM 421 OE1 GLN A 27 11.275 4.573 2.763 1.00 0.00 O ATOM 422 NE2 GLN A 27 9.505 5.493 1.877 1.00 0.00 N ATOM 0 H GLN A 27 7.702 1.023 1.906 1.00 0.00 H new ATOM 0 HA GLN A 27 10.331 1.957 2.648 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.042 3.168 2.254 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.588 2.620 3.855 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.507 4.774 4.271 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.835 3.700 4.663 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.494 5.629 1.887 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.074 5.949 1.164 1.00 0.00 H new ATOM 431 N ALA A 28 8.678 0.366 5.000 1.00 0.00 N ATOM 432 CA ALA A 28 8.873 -0.306 6.322 1.00 0.00 C ATOM 433 C ALA A 28 9.804 -1.512 6.161 1.00 0.00 C ATOM 434 O ALA A 28 10.682 -1.745 6.970 1.00 0.00 O ATOM 435 CB ALA A 28 7.475 -0.757 6.756 1.00 0.00 C ATOM 0 H ALA A 28 7.747 0.259 4.597 1.00 0.00 H new ATOM 0 HA ALA A 28 9.328 0.355 7.060 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.538 -1.260 7.721 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.823 0.112 6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.068 -1.444 6.014 1.00 0.00 H new ATOM 441 N SER A 29 9.619 -2.269 5.111 1.00 0.00 N ATOM 442 CA SER A 29 10.492 -3.458 4.868 1.00 0.00 C ATOM 443 C SER A 29 11.934 -3.002 4.620 1.00 0.00 C ATOM 444 O SER A 29 12.870 -3.581 5.136 1.00 0.00 O ATOM 445 CB SER A 29 9.922 -4.136 3.621 1.00 0.00 C ATOM 446 OG SER A 29 8.715 -4.806 3.959 1.00 0.00 O ATOM 0 H SER A 29 8.897 -2.115 4.407 1.00 0.00 H new ATOM 0 HA SER A 29 10.508 -4.138 5.720 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.734 -3.395 2.844 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.644 -4.846 3.217 1.00 0.00 H new ATOM 0 HG SER A 29 7.961 -4.187 3.867 1.00 0.00 H new ATOM 452 N LYS A 30 12.114 -1.959 3.841 1.00 0.00 N ATOM 453 CA LYS A 30 13.494 -1.452 3.568 1.00 0.00 C ATOM 454 C LYS A 30 14.179 -1.062 4.882 1.00 0.00 C ATOM 455 O LYS A 30 15.350 -1.317 5.071 1.00 0.00 O ATOM 456 CB LYS A 30 13.308 -0.224 2.671 1.00 0.00 C ATOM 457 CG LYS A 30 14.672 0.237 2.147 1.00 0.00 C ATOM 458 CD LYS A 30 14.518 1.581 1.432 1.00 0.00 C ATOM 459 CE LYS A 30 15.803 1.898 0.658 1.00 0.00 C ATOM 460 NZ LYS A 30 15.640 1.227 -0.664 1.00 0.00 N ATOM 0 H LYS A 30 11.364 -1.440 3.384 1.00 0.00 H new ATOM 0 HA LYS A 30 14.121 -2.205 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.649 -0.466 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.831 0.580 3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 30 15.377 0.331 2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 30 15.080 -0.506 1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.669 1.547 0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.313 2.369 2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 30 15.936 2.973 0.540 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.682 1.524 1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.574 1.088 -1.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.180 0.304 -0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.053 1.820 -1.284 1.00 0.00 H new ATOM 474 N GLN A 31 13.452 -0.457 5.796 1.00 0.00 N ATOM 475 CA GLN A 31 14.063 -0.063 7.108 1.00 0.00 C ATOM 476 C GLN A 31 14.742 -1.274 7.763 1.00 0.00 C ATOM 477 O GLN A 31 15.775 -1.147 8.394 1.00 0.00 O ATOM 478 CB GLN A 31 12.896 0.431 7.970 1.00 0.00 C ATOM 479 CG GLN A 31 12.434 1.805 7.475 1.00 0.00 C ATOM 480 CD GLN A 31 13.005 2.896 8.383 1.00 0.00 C ATOM 481 OE1 GLN A 31 12.340 3.360 9.286 1.00 0.00 O ATOM 482 NE2 GLN A 31 14.220 3.330 8.180 1.00 0.00 N ATOM 0 H GLN A 31 12.466 -0.220 5.690 1.00 0.00 H new ATOM 0 HA GLN A 31 14.828 0.704 6.988 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.071 -0.279 7.923 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.204 0.494 9.014 1.00 0.00 H new ATOM 0 HG2 GLN A 31 12.764 1.963 6.448 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.345 1.854 7.471 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.780 2.941 7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.609 4.058 8.780 1.00 0.00 H new ATOM 491 N ALA A 32 14.172 -2.447 7.610 1.00 0.00 N ATOM 492 CA ALA A 32 14.786 -3.671 8.208 1.00 0.00 C ATOM 493 C ALA A 32 15.727 -4.356 7.200 1.00 0.00 C ATOM 494 O ALA A 32 16.626 -5.081 7.581 1.00 0.00 O ATOM 495 CB ALA A 32 13.607 -4.586 8.542 1.00 0.00 C ATOM 0 H ALA A 32 13.306 -2.607 7.095 1.00 0.00 H new ATOM 0 HA ALA A 32 15.386 -3.436 9.087 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.978 -5.509 8.987 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.945 -4.084 9.247 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.057 -4.818 7.630 1.00 0.00 H new ATOM 501 N GLN A 33 15.523 -4.138 5.919 1.00 0.00 N ATOM 502 CA GLN A 33 16.400 -4.784 4.889 1.00 0.00 C ATOM 503 C GLN A 33 17.354 -3.760 4.250 1.00 0.00 C ATOM 504 O GLN A 33 17.724 -3.885 3.096 1.00 0.00 O ATOM 505 CB GLN A 33 15.426 -5.336 3.840 1.00 0.00 C ATOM 506 CG GLN A 33 15.807 -6.777 3.488 1.00 0.00 C ATOM 507 CD GLN A 33 17.024 -6.776 2.560 1.00 0.00 C ATOM 508 OE1 GLN A 33 18.136 -6.991 3.000 1.00 0.00 O ATOM 509 NE2 GLN A 33 16.863 -6.547 1.285 1.00 0.00 N ATOM 0 H GLN A 33 14.787 -3.540 5.544 1.00 0.00 H new ATOM 0 HA GLN A 33 17.031 -5.559 5.323 1.00 0.00 H new ATOM 0 HB2 GLN A 33 14.406 -5.303 4.224 1.00 0.00 H new ATOM 0 HB3 GLN A 33 15.450 -4.714 2.945 1.00 0.00 H new ATOM 0 HG2 GLN A 33 16.030 -7.337 4.396 1.00 0.00 H new ATOM 0 HG3 GLN A 33 14.968 -7.277 3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 33 15.931 -6.366 0.913 1.00 0.00 H new ATOM 0 HE22 GLN A 33 17.670 -6.549 0.661 1.00 0.00 H new ATOM 518 N ASP A 34 17.759 -2.752 4.986 1.00 0.00 N ATOM 519 CA ASP A 34 18.689 -1.727 4.413 1.00 0.00 C ATOM 520 C ASP A 34 19.483 -1.037 5.534 1.00 0.00 C ATOM 521 O ASP A 34 19.530 0.176 5.619 1.00 0.00 O ATOM 522 CB ASP A 34 17.781 -0.726 3.688 1.00 0.00 C ATOM 523 CG ASP A 34 18.464 -0.244 2.406 1.00 0.00 C ATOM 524 OD1 ASP A 34 19.369 0.569 2.509 1.00 0.00 O ATOM 525 OD2 ASP A 34 18.070 -0.695 1.343 1.00 0.00 O ATOM 0 H ASP A 34 17.487 -2.595 5.956 1.00 0.00 H new ATOM 0 HA ASP A 34 19.424 -2.167 3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 34 16.826 -1.194 3.449 1.00 0.00 H new ATOM 0 HB3 ASP A 34 17.567 0.122 4.338 1.00 0.00 H new ATOM 530 N ILE A 35 20.111 -1.805 6.393 1.00 0.00 N ATOM 531 CA ILE A 35 20.907 -1.200 7.508 1.00 0.00 C ATOM 532 C ILE A 35 22.394 -1.547 7.328 1.00 0.00 C ATOM 533 O ILE A 35 23.048 -2.027 8.236 1.00 0.00 O ATOM 534 CB ILE A 35 20.349 -1.827 8.799 1.00 0.00 C ATOM 535 CG1 ILE A 35 18.820 -1.695 8.832 1.00 0.00 C ATOM 536 CG2 ILE A 35 20.937 -1.107 10.017 1.00 0.00 C ATOM 537 CD1 ILE A 35 18.229 -2.818 9.688 1.00 0.00 C ATOM 0 H ILE A 35 20.107 -2.825 6.370 1.00 0.00 H new ATOM 0 HA ILE A 35 20.830 -0.113 7.532 1.00 0.00 H new ATOM 0 HB ILE A 35 20.623 -2.882 8.823 1.00 0.00 H new ATOM 0 HG12 ILE A 35 18.537 -0.725 9.240 1.00 0.00 H new ATOM 0 HG13 ILE A 35 18.418 -1.745 7.820 1.00 0.00 H new ATOM 0 HG21 ILE A 35 20.541 -1.552 10.929 1.00 0.00 H new ATOM 0 HG22 ILE A 35 22.023 -1.204 10.008 1.00 0.00 H new ATOM 0 HG23 ILE A 35 20.667 -0.052 9.981 1.00 0.00 H new ATOM 0 HD11 ILE A 35 17.143 -2.725 9.712 1.00 0.00 H new ATOM 0 HD12 ILE A 35 18.501 -3.783 9.260 1.00 0.00 H new ATOM 0 HD13 ILE A 35 18.621 -2.747 10.702 1.00 0.00 H new ATOM 549 N GLN A 36 22.930 -1.307 6.154 1.00 0.00 N ATOM 550 CA GLN A 36 24.373 -1.622 5.904 1.00 0.00 C ATOM 551 C GLN A 36 24.994 -0.584 4.949 1.00 0.00 C ATOM 552 O GLN A 36 25.334 -0.902 3.823 1.00 0.00 O ATOM 553 CB GLN A 36 24.382 -3.029 5.277 1.00 0.00 C ATOM 554 CG GLN A 36 23.379 -3.106 4.116 1.00 0.00 C ATOM 555 CD GLN A 36 23.349 -4.532 3.561 1.00 0.00 C ATOM 556 OE1 GLN A 36 22.561 -5.347 3.996 1.00 0.00 O ATOM 557 NE2 GLN A 36 24.178 -4.873 2.610 1.00 0.00 N ATOM 0 H GLN A 36 22.431 -0.907 5.359 1.00 0.00 H new ATOM 0 HA GLN A 36 24.964 -1.590 6.820 1.00 0.00 H new ATOM 0 HB2 GLN A 36 25.383 -3.267 4.917 1.00 0.00 H new ATOM 0 HB3 GLN A 36 24.130 -3.772 6.033 1.00 0.00 H new ATOM 0 HG2 GLN A 36 22.386 -2.817 4.460 1.00 0.00 H new ATOM 0 HG3 GLN A 36 23.661 -2.405 3.331 1.00 0.00 H new ATOM 0 HE21 GLN A 36 24.841 -4.191 2.243 1.00 0.00 H new ATOM 0 HE22 GLN A 36 24.162 -5.822 2.235 1.00 0.00 H new ATOM 566 N PRO A 37 25.125 0.630 5.438 1.00 0.00 N ATOM 567 CA PRO A 37 25.713 1.724 4.620 1.00 0.00 C ATOM 568 C PRO A 37 27.238 1.556 4.513 1.00 0.00 C ATOM 569 O PRO A 37 27.989 2.077 5.318 1.00 0.00 O ATOM 570 CB PRO A 37 25.351 2.987 5.397 1.00 0.00 C ATOM 571 CG PRO A 37 25.170 2.538 6.814 1.00 0.00 C ATOM 572 CD PRO A 37 24.742 1.093 6.780 1.00 0.00 C ATOM 0 HA PRO A 37 25.341 1.742 3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 37 26.139 3.737 5.319 1.00 0.00 H new ATOM 0 HB3 PRO A 37 24.439 3.441 5.008 1.00 0.00 H new ATOM 0 HG2 PRO A 37 26.099 2.650 7.373 1.00 0.00 H new ATOM 0 HG3 PRO A 37 24.420 3.148 7.317 1.00 0.00 H new ATOM 0 HD2 PRO A 37 25.239 0.513 7.557 1.00 0.00 H new ATOM 0 HD3 PRO A 37 23.669 0.992 6.944 1.00 0.00 H new ATOM 580 N ALA A 38 27.696 0.829 3.524 1.00 0.00 N ATOM 581 CA ALA A 38 29.169 0.621 3.358 1.00 0.00 C ATOM 582 C ALA A 38 29.764 1.721 2.469 1.00 0.00 C ATOM 583 O ALA A 38 30.795 2.288 2.780 1.00 0.00 O ATOM 584 CB ALA A 38 29.305 -0.747 2.685 1.00 0.00 C ATOM 0 H ALA A 38 27.113 0.370 2.824 1.00 0.00 H new ATOM 0 HA ALA A 38 29.700 0.661 4.309 1.00 0.00 H new ATOM 0 HB1 ALA A 38 30.360 -0.972 2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 38 28.861 -1.512 3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 38 28.791 -0.732 1.724 1.00 0.00 H new ATOM 590 N MET A 39 29.120 2.026 1.369 1.00 0.00 N ATOM 591 CA MET A 39 29.641 3.091 0.459 1.00 0.00 C ATOM 592 C MET A 39 28.876 4.399 0.696 1.00 0.00 C ATOM 593 O MET A 39 29.467 5.441 0.908 1.00 0.00 O ATOM 594 CB MET A 39 29.391 2.567 -0.959 1.00 0.00 C ATOM 595 CG MET A 39 30.532 1.632 -1.370 1.00 0.00 C ATOM 596 SD MET A 39 31.826 2.585 -2.203 1.00 0.00 S ATOM 597 CE MET A 39 33.143 1.350 -2.067 1.00 0.00 C ATOM 0 H MET A 39 28.254 1.582 1.062 1.00 0.00 H new ATOM 0 HA MET A 39 30.697 3.302 0.628 1.00 0.00 H new ATOM 0 HB2 MET A 39 28.440 2.036 -0.999 1.00 0.00 H new ATOM 0 HB3 MET A 39 29.320 3.400 -1.658 1.00 0.00 H new ATOM 0 HG2 MET A 39 30.942 1.133 -0.492 1.00 0.00 H new ATOM 0 HG3 MET A 39 30.156 0.852 -2.033 1.00 0.00 H new ATOM 0 HE1 MET A 39 34.053 1.736 -2.526 1.00 0.00 H new ATOM 0 HE2 MET A 39 33.331 1.133 -1.016 1.00 0.00 H new ATOM 0 HE3 MET A 39 32.839 0.436 -2.577 1.00 0.00 H new ATOM 607 N GLN A 40 27.566 4.346 0.666 1.00 0.00 N ATOM 608 CA GLN A 40 26.752 5.577 0.894 1.00 0.00 C ATOM 609 C GLN A 40 25.938 5.441 2.189 1.00 0.00 C ATOM 610 O GLN A 40 25.390 4.373 2.417 1.00 0.00 O ATOM 611 CB GLN A 40 25.827 5.674 -0.322 1.00 0.00 C ATOM 612 CG GLN A 40 25.338 7.116 -0.485 1.00 0.00 C ATOM 613 CD GLN A 40 24.763 7.310 -1.892 1.00 0.00 C ATOM 614 OE1 GLN A 40 24.024 6.478 -2.379 1.00 0.00 O ATOM 615 NE2 GLN A 40 25.073 8.381 -2.571 1.00 0.00 N ATOM 616 OXT GLN A 40 25.878 6.409 2.929 1.00 0.00 O ATOM 0 H GLN A 40 27.025 3.499 0.493 1.00 0.00 H new ATOM 0 HA GLN A 40 27.370 6.468 1.003 1.00 0.00 H new ATOM 0 HB2 GLN A 40 26.356 5.356 -1.220 1.00 0.00 H new ATOM 0 HB3 GLN A 40 24.977 5.003 -0.199 1.00 0.00 H new ATOM 0 HG2 GLN A 40 24.577 7.339 0.263 1.00 0.00 H new ATOM 0 HG3 GLN A 40 26.162 7.811 -0.319 1.00 0.00 H new ATOM 0 HE21 GLN A 40 25.693 9.081 -2.164 1.00 0.00 H new ATOM 0 HE22 GLN A 40 24.695 8.518 -3.508 1.00 0.00 H new TER 625 GLN A 40