USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 411 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 48 GLN : amide:sc= -0.827 K(o=-9.8,f=-6.7) USER MOD Set 1.2: A 49 GLN : amide:sc= -8.92! C(o=-9.8!,f=-6.7!) USER MOD Set 2.1: A 37 ASN : amide:sc= -2.69! C(o=-2.7!,f=-6!) USER MOD Set 2.2: A 40 SER OG : rot 180:sc= -0.0233 USER MOD Single : A 1 ALA N :NH3+ -108:sc= 0.0601 (180deg=0) USER MOD Single : A 5 SER OG : rot -55:sc= 0.302 USER MOD Single : A 9 LYS NZ :NH3+ -120:sc= -2.66 (180deg=-7.53!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= -0.0353 (180deg=-0.502) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 142:sc= -0.2 (180deg=-0.886) USER MOD Single : A 28 SER OG : rot 130:sc= -1.67! USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 35 GLN : amide:sc= -6.1! C(o=-6.1!,f=-15!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0496 USER MOD Single : A 46 TYR OH : rot 69:sc= -0.642 USER MOD Single : A 47 GLN : amide:sc= -2.23 K(o=-2.2,f=-11!) USER MOD Single : A 50 GLN : amide:sc= -1.77 K(o=-1.8,f=-6.5!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -1.59 K(o=-1.6,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.445 26.334 1.227 1.00 4.61 N ATOM 2 CA ALA A 1 -10.121 25.464 0.067 1.00 3.83 C ATOM 3 C ALA A 1 -9.438 24.178 0.521 1.00 3.08 C ATOM 4 O ALA A 1 -8.825 24.133 1.587 1.00 3.38 O ATOM 5 CB ALA A 1 -9.235 26.211 -0.920 1.00 4.18 C ATOM 0 H1 ALA A 1 -11.472 26.329 1.389 1.00 4.61 H new ATOM 0 H2 ALA A 1 -9.959 25.978 2.075 1.00 4.61 H new ATOM 0 H3 ALA A 1 -10.131 27.306 1.031 1.00 4.61 H new ATOM 0 HA ALA A 1 -11.055 25.196 -0.428 1.00 3.83 H new ATOM 0 HB1 ALA A 1 -9.005 25.563 -1.765 1.00 4.18 H new ATOM 0 HB2 ALA A 1 -9.756 27.100 -1.276 1.00 4.18 H new ATOM 0 HB3 ALA A 1 -8.309 26.506 -0.427 1.00 4.18 H new ATOM 13 N VAL A 2 -9.550 23.136 -0.295 1.00 2.44 N ATOM 14 CA VAL A 2 -8.944 21.848 0.025 1.00 1.95 C ATOM 15 C VAL A 2 -9.558 21.253 1.288 1.00 1.93 C ATOM 16 O VAL A 2 -10.133 21.972 2.106 1.00 2.54 O ATOM 17 CB VAL A 2 -7.422 21.980 0.220 1.00 1.96 C ATOM 18 CG1 VAL A 2 -6.784 20.613 0.411 1.00 2.56 C ATOM 19 CG2 VAL A 2 -6.793 22.708 -0.958 1.00 2.46 C ATOM 0 H VAL A 2 -10.054 23.157 -1.182 1.00 2.44 H new ATOM 0 HA VAL A 2 -9.139 21.185 -0.818 1.00 1.95 H new ATOM 0 HB VAL A 2 -7.242 22.567 1.120 1.00 1.96 H new ATOM 0 HG11 VAL A 2 -5.709 20.729 0.547 1.00 2.56 H new ATOM 0 HG12 VAL A 2 -7.211 20.132 1.291 1.00 2.56 H new ATOM 0 HG13 VAL A 2 -6.974 19.997 -0.468 1.00 2.56 H new ATOM 0 HG21 VAL A 2 -5.717 22.792 -0.802 1.00 2.46 H new ATOM 0 HG22 VAL A 2 -6.984 22.150 -1.875 1.00 2.46 H new ATOM 0 HG23 VAL A 2 -7.226 23.705 -1.043 1.00 2.46 H new ATOM 29 N ALA A 3 -9.436 19.939 1.441 1.00 1.62 N ATOM 30 CA ALA A 3 -9.975 19.253 2.608 1.00 1.59 C ATOM 31 C ALA A 3 -11.454 19.569 2.799 1.00 1.61 C ATOM 32 O ALA A 3 -11.809 20.456 3.575 1.00 1.94 O ATOM 33 CB ALA A 3 -9.191 19.646 3.851 1.00 1.81 C ATOM 0 H ALA A 3 -8.968 19.328 0.771 1.00 1.62 H new ATOM 0 HA ALA A 3 -9.878 18.180 2.446 1.00 1.59 H new ATOM 0 HB1 ALA A 3 -9.601 19.129 4.718 1.00 1.81 H new ATOM 0 HB2 ALA A 3 -8.145 19.369 3.724 1.00 1.81 H new ATOM 0 HB3 ALA A 3 -9.265 20.723 4.003 1.00 1.81 H new ATOM 39 N GLU A 4 -12.317 18.844 2.093 1.00 1.33 N ATOM 40 CA GLU A 4 -13.754 19.067 2.201 1.00 1.44 C ATOM 41 C GLU A 4 -14.511 17.763 2.440 1.00 1.34 C ATOM 42 O GLU A 4 -15.202 17.618 3.447 1.00 1.59 O ATOM 43 CB GLU A 4 -14.282 19.751 0.940 1.00 1.45 C ATOM 44 CG GLU A 4 -13.629 21.093 0.654 1.00 1.73 C ATOM 45 CD GLU A 4 -13.949 22.131 1.711 1.00 2.12 C ATOM 46 OE1 GLU A 4 -14.983 22.819 1.577 1.00 2.38 O ATOM 47 OE2 GLU A 4 -13.164 22.256 2.675 1.00 2.68 O ATOM 0 H GLU A 4 -12.049 18.103 1.445 1.00 1.33 H new ATOM 0 HA GLU A 4 -13.921 19.715 3.061 1.00 1.44 H new ATOM 0 HB2 GLU A 4 -14.125 19.091 0.087 1.00 1.45 H new ATOM 0 HB3 GLU A 4 -15.358 19.894 1.038 1.00 1.45 H new ATOM 0 HG2 GLU A 4 -12.549 20.962 0.593 1.00 1.73 H new ATOM 0 HG3 GLU A 4 -13.961 21.455 -0.319 1.00 1.73 H new ATOM 54 N SER A 5 -14.382 16.816 1.514 1.00 1.06 N ATOM 55 CA SER A 5 -15.069 15.534 1.640 1.00 1.02 C ATOM 56 C SER A 5 -14.176 14.374 1.211 1.00 0.85 C ATOM 57 O SER A 5 -14.499 13.640 0.279 1.00 1.21 O ATOM 58 CB SER A 5 -16.353 15.542 0.805 1.00 1.13 C ATOM 59 OG SER A 5 -17.060 14.321 0.945 1.00 1.80 O ATOM 0 H SER A 5 -13.812 16.911 0.674 1.00 1.06 H new ATOM 0 HA SER A 5 -15.320 15.392 2.691 1.00 1.02 H new ATOM 0 HB2 SER A 5 -16.988 16.371 1.117 1.00 1.13 H new ATOM 0 HB3 SER A 5 -16.107 15.705 -0.244 1.00 1.13 H new ATOM 0 HG SER A 5 -16.468 13.573 0.721 1.00 1.80 H new ATOM 65 N VAL A 6 -13.059 14.205 1.906 1.00 0.45 N ATOM 66 CA VAL A 6 -12.121 13.128 1.596 1.00 0.31 C ATOM 67 C VAL A 6 -12.476 11.862 2.365 1.00 0.33 C ATOM 68 O VAL A 6 -12.000 11.651 3.477 1.00 0.55 O ATOM 69 CB VAL A 6 -10.669 13.528 1.928 1.00 0.46 C ATOM 70 CG1 VAL A 6 -10.121 14.467 0.866 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.589 14.175 3.302 1.00 1.06 C ATOM 0 H VAL A 6 -12.778 14.797 2.687 1.00 0.45 H new ATOM 0 HA VAL A 6 -12.197 12.938 0.525 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.060 12.624 1.940 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -9.096 14.740 1.115 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -10.139 13.969 -0.104 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.735 15.366 0.823 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.556 14.449 3.515 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -11.213 15.069 3.320 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.941 13.471 4.056 1.00 1.06 H new ATOM 81 N ILE A 7 -13.316 11.020 1.768 1.00 0.27 N ATOM 82 CA ILE A 7 -13.741 9.783 2.415 1.00 0.39 C ATOM 83 C ILE A 7 -14.098 8.707 1.392 1.00 0.46 C ATOM 84 O ILE A 7 -14.896 7.815 1.675 1.00 0.96 O ATOM 85 CB ILE A 7 -14.956 10.026 3.335 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.124 10.626 2.546 1.00 1.30 C ATOM 87 CG2 ILE A 7 -14.574 10.944 4.487 1.00 1.34 C ATOM 88 CD1 ILE A 7 -16.858 9.627 1.679 1.00 1.92 C ATOM 0 H ILE A 7 -13.714 11.171 0.841 1.00 0.27 H new ATOM 0 HA ILE A 7 -12.898 9.436 3.012 1.00 0.39 H new ATOM 0 HB ILE A 7 -15.272 9.065 3.741 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -16.830 11.073 3.246 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -15.748 11.431 1.915 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.442 11.106 5.127 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -13.775 10.485 5.069 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.231 11.900 4.092 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -17.670 10.129 1.153 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -16.167 9.198 0.954 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -17.267 8.833 2.305 1.00 1.92 H new ATOM 100 N GLY A 8 -13.504 8.788 0.208 1.00 0.32 N ATOM 101 CA GLY A 8 -13.805 7.820 -0.831 1.00 0.59 C ATOM 102 C GLY A 8 -12.865 6.625 -0.855 1.00 0.39 C ATOM 103 O GLY A 8 -11.667 6.759 -1.102 1.00 0.45 O ATOM 0 H GLY A 8 -12.823 9.502 -0.051 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -14.826 7.463 -0.696 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.767 8.318 -1.800 1.00 0.59 H new ATOM 107 N LYS A 9 -13.433 5.455 -0.596 1.00 0.38 N ATOM 108 CA LYS A 9 -12.726 4.200 -0.594 1.00 0.33 C ATOM 109 C LYS A 9 -13.695 3.146 -1.109 1.00 0.38 C ATOM 110 O LYS A 9 -14.895 3.409 -1.173 1.00 0.47 O ATOM 111 CB LYS A 9 -12.275 3.871 0.831 1.00 0.47 C ATOM 112 CG LYS A 9 -11.912 5.111 1.644 1.00 0.90 C ATOM 113 CD LYS A 9 -11.019 4.791 2.828 1.00 0.62 C ATOM 114 CE LYS A 9 -11.521 3.589 3.615 1.00 1.13 C ATOM 115 NZ LYS A 9 -12.937 3.760 4.045 1.00 1.60 N ATOM 0 H LYS A 9 -14.425 5.360 -0.377 1.00 0.38 H new ATOM 0 HA LYS A 9 -11.838 4.239 -1.224 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.071 3.329 1.342 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.412 3.206 0.789 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.409 5.830 0.998 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -12.825 5.587 2.001 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.006 4.596 2.475 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -10.966 5.658 3.486 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.433 2.692 3.003 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -10.891 3.440 4.492 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -12.992 3.723 5.083 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -13.292 4.679 3.712 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -13.517 2.998 3.640 1.00 1.60 H new ATOM 129 N ARG A 10 -13.222 1.966 -1.477 1.00 0.41 N ATOM 130 CA ARG A 10 -14.161 0.961 -1.960 1.00 0.57 C ATOM 131 C ARG A 10 -14.744 0.143 -0.812 1.00 0.63 C ATOM 132 O ARG A 10 -15.463 -0.834 -1.022 1.00 0.82 O ATOM 133 CB ARG A 10 -13.546 0.042 -2.997 1.00 0.61 C ATOM 134 CG ARG A 10 -13.396 0.674 -4.368 1.00 1.08 C ATOM 135 CD ARG A 10 -14.738 0.839 -5.063 1.00 1.40 C ATOM 136 NE ARG A 10 -15.468 2.007 -4.579 1.00 2.08 N ATOM 137 CZ ARG A 10 -16.755 2.224 -4.825 1.00 2.76 C ATOM 138 NH1 ARG A 10 -17.456 1.346 -5.530 1.00 3.07 N ATOM 139 NH2 ARG A 10 -17.345 3.317 -4.364 1.00 3.63 N ATOM 0 H ARG A 10 -12.241 1.686 -1.455 1.00 0.41 H new ATOM 0 HA ARG A 10 -14.969 1.509 -2.444 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.565 -0.280 -2.647 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -14.162 -0.853 -3.086 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -12.916 1.647 -4.269 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -12.741 0.057 -4.983 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -14.580 0.931 -6.138 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -15.340 -0.056 -4.904 1.00 1.40 H new ATOM 0 HE ARG A 10 -14.962 2.694 -4.021 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -17.007 0.502 -5.885 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -18.444 1.515 -5.717 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -16.811 3.994 -3.819 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -18.333 3.482 -4.554 1.00 3.63 H new ATOM 153 N VAL A 11 -14.414 0.560 0.401 1.00 0.56 N ATOM 154 CA VAL A 11 -14.896 -0.079 1.618 1.00 0.69 C ATOM 155 C VAL A 11 -14.822 0.912 2.782 1.00 0.70 C ATOM 156 O VAL A 11 -14.855 2.125 2.570 1.00 0.76 O ATOM 157 CB VAL A 11 -14.089 -1.344 1.967 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.002 -2.394 2.590 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.380 -1.922 0.750 1.00 1.06 C ATOM 0 H VAL A 11 -13.800 1.357 0.571 1.00 0.56 H new ATOM 0 HA VAL A 11 -15.929 -0.382 1.445 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.323 -1.056 2.687 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.421 -3.284 2.833 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.449 -1.994 3.500 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -15.790 -2.657 1.884 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -12.823 -2.812 1.042 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.117 -2.187 -0.008 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.692 -1.181 0.344 1.00 1.06 H new ATOM 169 N GLY A 12 -14.722 0.402 4.003 1.00 0.78 N ATOM 170 CA GLY A 12 -14.651 1.270 5.164 1.00 0.98 C ATOM 171 C GLY A 12 -13.234 1.443 5.675 1.00 0.78 C ATOM 172 O GLY A 12 -12.297 0.846 5.144 1.00 1.06 O ATOM 0 H GLY A 12 -14.689 -0.596 4.211 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.063 2.246 4.909 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.273 0.859 5.959 1.00 0.98 H new ATOM 176 N ASP A 13 -13.076 2.267 6.705 1.00 0.82 N ATOM 177 CA ASP A 13 -11.766 2.517 7.287 1.00 0.83 C ATOM 178 C ASP A 13 -11.536 1.623 8.496 1.00 0.82 C ATOM 179 O ASP A 13 -11.020 2.066 9.522 1.00 1.06 O ATOM 180 CB ASP A 13 -11.637 3.988 7.694 1.00 1.20 C ATOM 181 CG ASP A 13 -12.682 4.398 8.713 1.00 1.80 C ATOM 182 OD1 ASP A 13 -13.799 4.776 8.299 1.00 2.47 O ATOM 183 OD2 ASP A 13 -12.384 4.344 9.923 1.00 2.26 O ATOM 0 H ASP A 13 -13.840 2.773 7.153 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.010 2.289 6.536 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -10.643 4.163 8.106 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -11.730 4.617 6.809 1.00 1.20 H new ATOM 188 N ASP A 14 -11.926 0.360 8.370 1.00 0.89 N ATOM 189 CA ASP A 14 -11.767 -0.598 9.455 1.00 1.16 C ATOM 190 C ASP A 14 -10.606 -1.555 9.181 1.00 0.89 C ATOM 191 O ASP A 14 -9.463 -1.267 9.536 1.00 1.09 O ATOM 192 CB ASP A 14 -13.070 -1.375 9.667 1.00 1.77 C ATOM 193 CG ASP A 14 -14.170 -0.511 10.256 1.00 2.51 C ATOM 194 OD1 ASP A 14 -14.909 0.124 9.475 1.00 3.29 O ATOM 195 OD2 ASP A 14 -14.289 -0.470 11.498 1.00 2.64 O ATOM 0 H ASP A 14 -12.354 -0.023 7.527 1.00 0.89 H new ATOM 0 HA ASP A 14 -11.534 -0.047 10.366 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -13.405 -1.785 8.714 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -12.882 -2.220 10.329 1.00 1.77 H new ATOM 200 N GLY A 15 -10.898 -2.691 8.549 1.00 0.88 N ATOM 201 CA GLY A 15 -9.860 -3.658 8.247 1.00 1.20 C ATOM 202 C GLY A 15 -10.179 -4.475 7.012 1.00 1.08 C ATOM 203 O GLY A 15 -9.763 -5.626 6.896 1.00 1.44 O ATOM 0 H GLY A 15 -11.834 -2.956 8.242 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -8.913 -3.138 8.102 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -9.730 -4.326 9.098 1.00 1.20 H new ATOM 207 N LYS A 16 -10.918 -3.875 6.083 1.00 0.67 N ATOM 208 CA LYS A 16 -11.304 -4.560 4.857 1.00 0.55 C ATOM 209 C LYS A 16 -11.552 -3.561 3.733 1.00 0.43 C ATOM 210 O LYS A 16 -12.662 -3.451 3.221 1.00 0.44 O ATOM 211 CB LYS A 16 -12.560 -5.403 5.090 1.00 0.64 C ATOM 212 CG LYS A 16 -12.385 -6.477 6.153 1.00 1.62 C ATOM 213 CD LYS A 16 -13.683 -7.228 6.404 1.00 1.99 C ATOM 214 CE LYS A 16 -14.781 -6.295 6.890 1.00 2.62 C ATOM 215 NZ LYS A 16 -16.034 -7.031 7.211 1.00 3.40 N ATOM 0 H LYS A 16 -11.260 -2.917 6.157 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.484 -5.216 4.564 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -13.379 -4.746 5.381 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -12.849 -5.876 4.152 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -11.612 -7.179 5.839 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -12.043 -6.020 7.081 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -14.003 -7.721 5.486 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -13.515 -8.010 7.144 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -14.437 -5.760 7.775 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -14.986 -5.546 6.125 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -16.757 -6.359 7.539 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -16.377 -7.521 6.360 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -15.845 -7.728 7.959 1.00 3.40 H new ATOM 229 N THR A 17 -10.504 -2.849 3.349 1.00 0.36 N ATOM 230 CA THR A 17 -10.592 -1.860 2.284 1.00 0.27 C ATOM 231 C THR A 17 -10.375 -2.497 0.923 1.00 0.26 C ATOM 232 O THR A 17 -10.035 -3.674 0.825 1.00 0.33 O ATOM 233 CB THR A 17 -9.558 -0.751 2.474 1.00 0.26 C ATOM 234 OG1 THR A 17 -9.771 0.277 1.508 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.141 -1.296 2.355 1.00 0.32 C ATOM 0 H THR A 17 -9.576 -2.938 3.762 1.00 0.36 H new ATOM 0 HA THR A 17 -11.595 -1.435 2.330 1.00 0.27 H new ATOM 0 HB THR A 17 -9.677 -0.338 3.476 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.107 0.987 1.634 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.426 -0.485 2.494 1.00 0.32 H new ATOM 0 HG22 THR A 17 -7.979 -2.058 3.118 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.002 -1.736 1.367 1.00 0.32 H new ATOM 243 N ILE A 18 -10.574 -1.709 -0.127 1.00 0.22 N ATOM 244 CA ILE A 18 -10.424 -2.225 -1.476 1.00 0.26 C ATOM 245 C ILE A 18 -9.803 -1.217 -2.437 1.00 0.19 C ATOM 246 O ILE A 18 -8.824 -1.537 -3.110 1.00 0.20 O ATOM 247 CB ILE A 18 -11.791 -2.724 -2.018 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.174 -4.038 -1.334 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.776 -2.914 -3.537 1.00 0.46 C ATOM 250 CD1 ILE A 18 -11.335 -5.216 -1.776 1.00 1.17 C ATOM 0 H ILE A 18 -10.836 -0.725 -0.070 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.729 -3.063 -1.415 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.532 -1.958 -1.791 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -12.078 -3.918 -0.255 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -13.223 -4.252 -1.538 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.753 -3.264 -3.870 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.547 -1.964 -4.020 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.017 -3.650 -3.804 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -11.662 -6.113 -1.250 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -11.450 -5.362 -2.850 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -10.287 -5.023 -1.547 1.00 1.17 H new ATOM 262 N GLU A 19 -10.344 -0.006 -2.519 1.00 0.17 N ATOM 263 CA GLU A 19 -9.799 0.944 -3.471 1.00 0.15 C ATOM 264 C GLU A 19 -10.013 2.392 -3.076 1.00 0.17 C ATOM 265 O GLU A 19 -10.960 2.739 -2.383 1.00 0.29 O ATOM 266 CB GLU A 19 -10.364 0.694 -4.860 1.00 0.23 C ATOM 267 CG GLU A 19 -9.361 0.931 -5.978 1.00 0.78 C ATOM 268 CD GLU A 19 -9.948 0.671 -7.351 1.00 1.29 C ATOM 269 OE1 GLU A 19 -10.585 1.588 -7.910 1.00 1.92 O ATOM 270 OE2 GLU A 19 -9.770 -0.452 -7.869 1.00 1.76 O ATOM 0 H GLU A 19 -11.129 0.329 -1.960 1.00 0.17 H new ATOM 0 HA GLU A 19 -8.722 0.779 -3.474 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -10.723 -0.334 -4.917 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.227 1.342 -5.014 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -9.003 1.959 -5.928 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -8.496 0.285 -5.828 1.00 0.78 H new ATOM 277 N TYR A 20 -9.126 3.212 -3.616 1.00 0.13 N ATOM 278 CA TYR A 20 -9.054 4.654 -3.360 1.00 0.13 C ATOM 279 C TYR A 20 -9.977 5.550 -4.195 1.00 0.13 C ATOM 280 O TYR A 20 -10.190 5.340 -5.388 1.00 0.17 O ATOM 281 CB TYR A 20 -7.608 5.121 -3.552 1.00 0.14 C ATOM 282 CG TYR A 20 -6.976 4.777 -4.907 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.728 4.142 -5.887 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.644 5.069 -5.209 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.186 3.813 -7.115 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.098 4.744 -6.436 1.00 0.47 C ATOM 287 CZ TYR A 20 -5.781 4.180 -7.359 1.00 0.31 C ATOM 288 OH TYR A 20 -5.330 3.793 -8.606 1.00 0.38 O ATOM 0 H TYR A 20 -8.410 2.888 -4.267 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.410 4.768 -2.336 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.573 6.202 -3.419 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -6.996 4.683 -2.764 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.761 3.900 -5.685 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.029 5.559 -4.469 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -7.771 3.306 -7.868 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.059 4.974 -6.622 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.394 4.063 -8.713 1.00 0.38 H new ATOM 298 N LEU A 21 -10.531 6.560 -3.513 1.00 0.13 N ATOM 299 CA LEU A 21 -11.379 7.565 -4.140 1.00 0.15 C ATOM 300 C LEU A 21 -11.310 8.883 -3.351 1.00 0.18 C ATOM 301 O LEU A 21 -11.758 8.944 -2.209 1.00 0.25 O ATOM 302 CB LEU A 21 -12.828 7.075 -4.226 1.00 0.20 C ATOM 303 CG LEU A 21 -13.028 5.774 -5.008 1.00 0.80 C ATOM 304 CD1 LEU A 21 -14.437 5.242 -4.807 1.00 1.67 C ATOM 305 CD2 LEU A 21 -12.747 5.996 -6.487 1.00 1.26 C ATOM 0 H LEU A 21 -10.400 6.698 -2.511 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.015 7.739 -5.153 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.208 6.935 -3.214 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.432 7.855 -4.689 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.325 5.032 -4.630 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.560 4.317 -5.370 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -14.605 5.047 -3.748 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -15.158 5.980 -5.159 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -12.893 5.062 -7.029 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -13.428 6.753 -6.877 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -11.718 6.333 -6.615 1.00 1.26 H new ATOM 317 N VAL A 22 -10.728 9.931 -3.941 1.00 0.18 N ATOM 318 CA VAL A 22 -10.652 11.229 -3.267 1.00 0.23 C ATOM 319 C VAL A 22 -11.702 12.153 -3.891 1.00 0.27 C ATOM 320 O VAL A 22 -11.401 12.910 -4.815 1.00 0.51 O ATOM 321 CB VAL A 22 -9.233 11.884 -3.352 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.274 13.411 -3.284 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.352 11.371 -2.236 1.00 0.55 C ATOM 0 H VAL A 22 -10.308 9.908 -4.870 1.00 0.18 H new ATOM 0 HA VAL A 22 -10.847 11.073 -2.206 1.00 0.23 H new ATOM 0 HB VAL A 22 -8.826 11.604 -4.324 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.260 13.805 -3.348 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -9.866 13.796 -4.114 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -9.725 13.721 -2.342 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.368 11.835 -2.307 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -8.801 11.619 -1.274 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.250 10.289 -2.321 1.00 0.55 H new ATOM 333 N LYS A 23 -12.931 12.077 -3.413 1.00 0.37 N ATOM 334 CA LYS A 23 -13.998 12.903 -3.961 1.00 0.43 C ATOM 335 C LYS A 23 -14.253 14.124 -3.092 1.00 0.50 C ATOM 336 O LYS A 23 -14.908 14.033 -2.055 1.00 0.69 O ATOM 337 CB LYS A 23 -15.285 12.090 -4.102 1.00 0.52 C ATOM 338 CG LYS A 23 -15.338 11.234 -5.358 1.00 0.58 C ATOM 339 CD LYS A 23 -14.196 10.232 -5.405 1.00 1.00 C ATOM 340 CE LYS A 23 -14.312 9.317 -6.614 1.00 1.90 C ATOM 341 NZ LYS A 23 -15.533 8.466 -6.550 1.00 1.88 N ATOM 0 H LYS A 23 -13.216 11.459 -2.654 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.679 13.244 -4.946 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.393 11.445 -3.230 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.136 12.772 -4.102 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.289 10.703 -5.397 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -15.295 11.876 -6.238 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -13.245 10.763 -5.438 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.196 9.635 -4.493 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -14.335 9.918 -7.523 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -13.429 8.681 -6.674 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -15.453 7.692 -7.240 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -15.630 8.069 -5.594 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -16.370 9.042 -6.772 1.00 1.88 H new ATOM 355 N TRP A 24 -13.729 15.265 -3.523 1.00 0.52 N ATOM 356 CA TRP A 24 -13.911 16.515 -2.800 1.00 0.60 C ATOM 357 C TRP A 24 -15.392 16.763 -2.537 1.00 0.73 C ATOM 358 O TRP A 24 -16.229 15.899 -2.802 1.00 1.03 O ATOM 359 CB TRP A 24 -13.316 17.669 -3.606 1.00 0.74 C ATOM 360 CG TRP A 24 -11.829 17.599 -3.656 1.00 0.73 C ATOM 361 CD1 TRP A 24 -11.025 17.576 -4.760 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.971 17.509 -2.528 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.708 17.488 -4.374 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.651 17.445 -3.005 1.00 0.86 C ATOM 365 CE3 TRP A 24 -11.198 17.481 -1.152 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -8.562 17.352 -2.146 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -10.120 17.389 -0.304 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.818 17.326 -0.803 1.00 0.98 C ATOM 0 H TRP A 24 -13.172 15.349 -4.374 1.00 0.52 H new ATOM 0 HA TRP A 24 -13.396 16.449 -1.841 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.715 17.648 -4.620 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -13.621 18.617 -3.163 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.371 17.620 -5.782 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -8.905 17.459 -5.003 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -12.203 17.531 -0.760 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.552 17.302 -2.525 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -10.283 17.365 0.763 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.992 17.255 -0.111 1.00 0.98 H new ATOM 379 N THR A 25 -15.724 17.943 -2.037 1.00 0.85 N ATOM 380 CA THR A 25 -17.116 18.268 -1.756 1.00 0.99 C ATOM 381 C THR A 25 -17.791 18.869 -2.985 1.00 1.38 C ATOM 382 O THR A 25 -17.143 19.522 -3.799 1.00 1.76 O ATOM 383 CB THR A 25 -17.241 19.249 -0.578 1.00 1.31 C ATOM 384 OG1 THR A 25 -18.621 19.456 -0.256 1.00 1.51 O ATOM 385 CG2 THR A 25 -16.592 20.583 -0.915 1.00 1.62 C ATOM 0 H THR A 25 -15.058 18.685 -1.819 1.00 0.85 H new ATOM 0 HA THR A 25 -17.614 17.336 -1.488 1.00 0.99 H new ATOM 0 HB THR A 25 -16.728 18.817 0.281 1.00 1.31 H new ATOM 0 HG1 THR A 25 -18.691 20.080 0.496 1.00 1.51 H new ATOM 0 HG21 THR A 25 -16.693 21.261 -0.067 1.00 1.62 H new ATOM 0 HG22 THR A 25 -15.535 20.429 -1.133 1.00 1.62 H new ATOM 0 HG23 THR A 25 -17.083 21.016 -1.786 1.00 1.62 H new ATOM 393 N ASP A 26 -19.093 18.628 -3.108 1.00 1.65 N ATOM 394 CA ASP A 26 -19.873 19.129 -4.237 1.00 2.18 C ATOM 395 C ASP A 26 -19.570 18.334 -5.505 1.00 2.41 C ATOM 396 O ASP A 26 -19.716 18.839 -6.618 1.00 2.73 O ATOM 397 CB ASP A 26 -19.605 20.619 -4.472 1.00 2.58 C ATOM 398 CG ASP A 26 -20.545 21.217 -5.500 1.00 3.19 C ATOM 399 OD1 ASP A 26 -21.653 21.645 -5.112 1.00 3.41 O ATOM 400 OD2 ASP A 26 -20.174 21.258 -6.692 1.00 3.77 O ATOM 0 H ASP A 26 -19.634 18.085 -2.435 1.00 1.65 H new ATOM 0 HA ASP A 26 -20.927 19.002 -3.992 1.00 2.18 H new ATOM 0 HB2 ASP A 26 -19.710 21.158 -3.530 1.00 2.58 H new ATOM 0 HB3 ASP A 26 -18.575 20.753 -4.803 1.00 2.58 H new ATOM 405 N MET A 27 -19.147 17.085 -5.325 1.00 2.55 N ATOM 406 CA MET A 27 -18.826 16.211 -6.450 1.00 2.83 C ATOM 407 C MET A 27 -17.685 16.781 -7.286 1.00 1.99 C ATOM 408 O MET A 27 -17.684 17.966 -7.621 1.00 2.63 O ATOM 409 CB MET A 27 -20.060 16.006 -7.331 1.00 4.09 C ATOM 410 CG MET A 27 -19.789 15.177 -8.576 1.00 4.82 C ATOM 411 SD MET A 27 -21.254 14.972 -9.607 1.00 6.12 S ATOM 412 CE MET A 27 -21.654 16.681 -9.967 1.00 6.83 C ATOM 0 H MET A 27 -19.018 16.655 -4.409 1.00 2.55 H new ATOM 0 HA MET A 27 -18.507 15.251 -6.045 1.00 2.83 H new ATOM 0 HB2 MET A 27 -20.839 15.520 -6.743 1.00 4.09 H new ATOM 0 HB3 MET A 27 -20.448 16.980 -7.630 1.00 4.09 H new ATOM 0 HG2 MET A 27 -19.002 15.653 -9.161 1.00 4.82 H new ATOM 0 HG3 MET A 27 -19.417 14.196 -8.281 1.00 4.82 H new ATOM 0 HE1 MET A 27 -22.004 16.764 -10.996 1.00 6.83 H new ATOM 0 HE2 MET A 27 -22.436 17.022 -9.289 1.00 6.83 H new ATOM 0 HE3 MET A 27 -20.765 17.298 -9.836 1.00 6.83 H new ATOM 422 N SER A 28 -16.717 15.931 -7.625 1.00 1.25 N ATOM 423 CA SER A 28 -15.576 16.356 -8.427 1.00 1.16 C ATOM 424 C SER A 28 -14.612 15.200 -8.687 1.00 0.90 C ATOM 425 O SER A 28 -14.171 14.998 -9.819 1.00 1.27 O ATOM 426 CB SER A 28 -14.828 17.493 -7.732 1.00 1.81 C ATOM 427 OG SER A 28 -14.060 17.005 -6.648 1.00 2.22 O ATOM 0 H SER A 28 -16.702 14.947 -7.357 1.00 1.25 H new ATOM 0 HA SER A 28 -15.964 16.705 -9.384 1.00 1.16 H new ATOM 0 HB2 SER A 28 -14.177 17.995 -8.447 1.00 1.81 H new ATOM 0 HB3 SER A 28 -15.540 18.236 -7.373 1.00 1.81 H new ATOM 0 HG SER A 28 -13.144 17.345 -6.717 1.00 2.22 H new ATOM 433 N ASP A 29 -14.283 14.443 -7.641 1.00 0.58 N ATOM 434 CA ASP A 29 -13.354 13.325 -7.783 1.00 0.43 C ATOM 435 C ASP A 29 -12.005 13.834 -8.270 1.00 0.38 C ATOM 436 O ASP A 29 -11.780 13.969 -9.474 1.00 0.52 O ATOM 437 CB ASP A 29 -13.913 12.286 -8.761 1.00 0.61 C ATOM 438 CG ASP A 29 -12.913 11.192 -9.086 1.00 1.33 C ATOM 439 OD1 ASP A 29 -12.375 10.577 -8.141 1.00 1.36 O ATOM 440 OD2 ASP A 29 -12.661 10.955 -10.286 1.00 2.22 O ATOM 0 H ASP A 29 -14.642 14.582 -6.696 1.00 0.58 H new ATOM 0 HA ASP A 29 -13.225 12.849 -6.811 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -14.811 11.838 -8.335 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -14.213 12.785 -9.683 1.00 0.61 H new ATOM 445 N ALA A 30 -11.108 14.113 -7.332 1.00 0.32 N ATOM 446 CA ALA A 30 -9.788 14.616 -7.676 1.00 0.35 C ATOM 447 C ALA A 30 -8.800 13.482 -7.891 1.00 0.37 C ATOM 448 O ALA A 30 -8.584 13.028 -9.015 1.00 0.71 O ATOM 449 CB ALA A 30 -9.291 15.589 -6.615 1.00 0.40 C ATOM 0 H ALA A 30 -11.271 13.999 -6.332 1.00 0.32 H new ATOM 0 HA ALA A 30 -9.870 15.156 -8.619 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -8.302 15.954 -6.891 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -9.980 16.430 -6.541 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.235 15.080 -5.653 1.00 0.40 H new ATOM 455 N THR A 31 -8.213 13.037 -6.808 1.00 0.31 N ATOM 456 CA THR A 31 -7.244 11.949 -6.844 1.00 0.29 C ATOM 457 C THR A 31 -7.839 10.676 -6.213 1.00 0.20 C ATOM 458 O THR A 31 -8.889 10.213 -6.657 1.00 0.19 O ATOM 459 CB THR A 31 -5.930 12.360 -6.146 1.00 0.38 C ATOM 460 OG1 THR A 31 -5.072 11.221 -6.006 1.00 1.31 O ATOM 461 CG2 THR A 31 -6.211 12.964 -4.777 1.00 1.25 C ATOM 0 H THR A 31 -8.387 13.411 -5.875 1.00 0.31 H new ATOM 0 HA THR A 31 -7.009 11.730 -7.886 1.00 0.29 H new ATOM 0 HB THR A 31 -5.436 13.111 -6.762 1.00 0.38 H new ATOM 0 HG1 THR A 31 -4.240 11.491 -5.564 1.00 1.31 H new ATOM 0 HG21 THR A 31 -5.270 13.246 -4.304 1.00 1.25 H new ATOM 0 HG22 THR A 31 -6.839 13.847 -4.891 1.00 1.25 H new ATOM 0 HG23 THR A 31 -6.725 12.231 -4.155 1.00 1.25 H new ATOM 469 N TRP A 32 -7.194 10.107 -5.184 1.00 0.18 N ATOM 470 CA TRP A 32 -7.712 8.903 -4.541 1.00 0.16 C ATOM 471 C TRP A 32 -7.271 8.828 -3.076 1.00 0.21 C ATOM 472 O TRP A 32 -6.188 9.300 -2.730 1.00 0.29 O ATOM 473 CB TRP A 32 -7.238 7.672 -5.293 1.00 0.17 C ATOM 474 CG TRP A 32 -7.061 7.894 -6.769 1.00 0.22 C ATOM 475 CD1 TRP A 32 -5.892 8.132 -7.431 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.097 7.913 -7.758 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.138 8.294 -8.775 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.483 8.163 -8.999 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.483 7.739 -7.713 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.211 8.245 -10.185 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.202 7.821 -8.890 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.566 8.071 -10.111 1.00 0.44 C ATOM 0 H TRP A 32 -6.323 10.460 -4.787 1.00 0.18 H new ATOM 0 HA TRP A 32 -8.801 8.943 -4.565 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.290 7.341 -4.869 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -7.955 6.865 -5.140 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -4.918 8.185 -6.968 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.433 8.481 -9.488 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -9.983 7.544 -6.776 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.723 8.439 -11.129 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.274 7.690 -8.867 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.157 8.128 -11.013 1.00 0.44 H new ATOM 493 N GLU A 33 -8.106 8.235 -2.212 1.00 0.20 N ATOM 494 CA GLU A 33 -7.772 8.132 -0.797 1.00 0.26 C ATOM 495 C GLU A 33 -6.978 6.823 -0.511 1.00 0.26 C ATOM 496 O GLU A 33 -5.748 6.847 -0.545 1.00 0.30 O ATOM 497 CB GLU A 33 -9.031 8.255 0.075 1.00 0.30 C ATOM 498 CG GLU A 33 -9.423 9.679 0.437 1.00 0.47 C ATOM 499 CD GLU A 33 -8.275 10.463 1.035 1.00 0.93 C ATOM 500 OE1 GLU A 33 -7.475 11.018 0.258 1.00 1.98 O ATOM 501 OE2 GLU A 33 -8.176 10.524 2.277 1.00 1.06 O ATOM 0 H GLU A 33 -9.004 7.826 -2.469 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.121 8.965 -0.532 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -9.865 7.786 -0.448 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -8.874 7.692 0.995 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -9.782 10.191 -0.455 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.251 9.655 1.146 1.00 0.47 H new ATOM 508 N PRO A 34 -7.650 5.664 -0.222 1.00 0.25 N ATOM 509 CA PRO A 34 -6.990 4.371 0.034 1.00 0.28 C ATOM 510 C PRO A 34 -5.594 4.190 -0.608 1.00 0.30 C ATOM 511 O PRO A 34 -4.609 4.619 -0.045 1.00 0.60 O ATOM 512 CB PRO A 34 -8.035 3.412 -0.527 1.00 0.30 C ATOM 513 CG PRO A 34 -9.312 4.005 -0.071 1.00 0.28 C ATOM 514 CD PRO A 34 -9.112 5.498 -0.060 1.00 0.24 C ATOM 0 HA PRO A 34 -6.737 4.227 1.084 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -7.984 3.351 -1.614 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -7.901 2.400 -0.144 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.128 3.728 -0.738 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.575 3.642 0.922 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.661 5.980 -0.869 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.463 5.941 0.872 1.00 0.24 H new ATOM 522 N GLN A 35 -5.474 3.528 -1.755 1.00 0.28 N ATOM 523 CA GLN A 35 -4.164 3.331 -2.380 1.00 0.26 C ATOM 524 C GLN A 35 -3.539 4.637 -2.889 1.00 0.23 C ATOM 525 O GLN A 35 -3.113 4.716 -4.041 1.00 0.26 O ATOM 526 CB GLN A 35 -4.300 2.342 -3.533 1.00 0.40 C ATOM 527 CG GLN A 35 -3.015 1.616 -3.882 1.00 0.84 C ATOM 528 CD GLN A 35 -2.609 0.622 -2.813 1.00 1.32 C ATOM 529 OE1 GLN A 35 -1.846 0.947 -1.906 1.00 2.07 O ATOM 530 NE2 GLN A 35 -3.130 -0.595 -2.908 1.00 1.84 N ATOM 0 H GLN A 35 -6.256 3.122 -2.268 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.495 2.940 -1.613 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -5.063 1.606 -3.278 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -4.654 2.875 -4.415 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -3.141 1.095 -4.831 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.215 2.343 -4.021 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -3.759 -0.822 -3.678 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -2.901 -1.304 -2.211 1.00 1.84 H new ATOM 539 N ASP A 36 -3.484 5.658 -2.033 1.00 0.25 N ATOM 540 CA ASP A 36 -2.929 6.949 -2.399 1.00 0.29 C ATOM 541 C ASP A 36 -2.403 7.660 -1.157 1.00 0.34 C ATOM 542 O ASP A 36 -3.177 8.226 -0.392 1.00 0.51 O ATOM 543 CB ASP A 36 -3.989 7.810 -3.097 1.00 0.34 C ATOM 544 CG ASP A 36 -3.665 8.050 -4.559 1.00 0.53 C ATOM 545 OD1 ASP A 36 -3.867 7.122 -5.370 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.208 9.164 -4.892 1.00 0.83 O ATOM 0 H ASP A 36 -3.823 5.608 -1.072 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.103 6.792 -3.093 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -4.960 7.321 -3.018 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.071 8.768 -2.584 1.00 0.34 H new ATOM 551 N ASN A 37 -1.095 7.609 -0.937 1.00 0.29 N ATOM 552 CA ASN A 37 -0.500 8.266 0.227 1.00 0.34 C ATOM 553 C ASN A 37 -0.025 9.678 -0.118 1.00 0.48 C ATOM 554 O ASN A 37 0.998 10.148 0.379 1.00 0.58 O ATOM 555 CB ASN A 37 0.647 7.424 0.790 1.00 0.34 C ATOM 556 CG ASN A 37 1.335 8.073 1.973 1.00 0.67 C ATOM 557 OD1 ASN A 37 0.775 8.948 2.630 1.00 1.41 O ATOM 558 ND2 ASN A 37 2.558 7.640 2.257 1.00 1.45 N ATOM 0 H ASN A 37 -0.430 7.126 -1.540 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.268 8.355 0.995 1.00 0.34 H new ATOM 0 HB2 ASN A 37 0.261 6.450 1.091 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.380 7.247 0.003 1.00 0.34 H new ATOM 0 HD21 ASN A 37 3.069 8.036 3.046 1.00 1.45 H new ATOM 0 HD22 ASN A 37 2.987 6.912 1.686 1.00 1.45 H new ATOM 565 N VAL A 38 -0.776 10.351 -0.980 1.00 0.54 N ATOM 566 CA VAL A 38 -0.447 11.716 -1.369 1.00 0.71 C ATOM 567 C VAL A 38 -0.695 12.661 -0.198 1.00 0.76 C ATOM 568 O VAL A 38 -1.628 12.457 0.574 1.00 1.43 O ATOM 569 CB VAL A 38 -1.282 12.178 -2.580 1.00 0.94 C ATOM 570 CG1 VAL A 38 -0.848 13.562 -3.034 1.00 1.55 C ATOM 571 CG2 VAL A 38 -1.172 11.175 -3.721 1.00 1.64 C ATOM 0 H VAL A 38 -1.615 9.975 -1.422 1.00 0.54 H new ATOM 0 HA VAL A 38 0.606 11.736 -1.651 1.00 0.71 H new ATOM 0 HB VAL A 38 -2.327 12.233 -2.275 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -1.449 13.870 -3.889 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -0.986 14.272 -2.219 1.00 1.55 H new ATOM 0 HG13 VAL A 38 0.204 13.538 -3.320 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -1.768 11.519 -4.566 1.00 1.64 H new ATOM 0 HG22 VAL A 38 -0.129 11.083 -4.026 1.00 1.64 H new ATOM 0 HG23 VAL A 38 -1.540 10.204 -3.389 1.00 1.64 H new ATOM 581 N ASP A 39 0.146 13.683 -0.056 1.00 0.68 N ATOM 582 CA ASP A 39 0.015 14.648 1.039 1.00 0.69 C ATOM 583 C ASP A 39 0.516 14.061 2.350 1.00 0.71 C ATOM 584 O ASP A 39 1.426 14.597 2.979 1.00 1.42 O ATOM 585 CB ASP A 39 -1.436 15.118 1.191 1.00 0.74 C ATOM 586 CG ASP A 39 -2.033 15.578 -0.126 1.00 1.27 C ATOM 587 OD1 ASP A 39 -1.912 16.779 -0.447 1.00 1.35 O ATOM 588 OD2 ASP A 39 -2.622 14.735 -0.837 1.00 2.06 O ATOM 0 H ASP A 39 0.927 13.866 -0.685 1.00 0.68 H new ATOM 0 HA ASP A 39 0.632 15.511 0.789 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.038 14.305 1.596 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -1.477 15.935 1.911 1.00 0.74 H new ATOM 593 N SER A 40 -0.100 12.958 2.743 1.00 0.43 N ATOM 594 CA SER A 40 0.250 12.230 3.968 1.00 0.32 C ATOM 595 C SER A 40 -0.486 12.777 5.187 1.00 0.26 C ATOM 596 O SER A 40 -0.099 12.510 6.324 1.00 0.31 O ATOM 597 CB SER A 40 1.765 12.251 4.220 1.00 0.41 C ATOM 598 OG SER A 40 2.481 11.882 3.054 1.00 1.39 O ATOM 0 H SER A 40 -0.866 12.533 2.221 1.00 0.43 H new ATOM 0 HA SER A 40 -0.065 11.198 3.815 1.00 0.32 H new ATOM 0 HB2 SER A 40 2.070 13.248 4.538 1.00 0.41 H new ATOM 0 HB3 SER A 40 2.011 11.568 5.033 1.00 0.41 H new ATOM 0 HG SER A 40 3.443 11.905 3.240 1.00 1.39 H new ATOM 604 N THR A 41 -1.550 13.539 4.952 1.00 0.25 N ATOM 605 CA THR A 41 -2.333 14.108 6.043 1.00 0.26 C ATOM 606 C THR A 41 -3.786 13.654 5.980 1.00 0.24 C ATOM 607 O THR A 41 -4.241 12.878 6.820 1.00 0.27 O ATOM 608 CB THR A 41 -2.282 15.647 6.030 1.00 0.37 C ATOM 609 OG1 THR A 41 -2.803 16.144 4.792 1.00 1.39 O ATOM 610 CG2 THR A 41 -0.857 16.142 6.220 1.00 1.35 C ATOM 0 H THR A 41 -1.889 13.776 4.019 1.00 0.25 H new ATOM 0 HA THR A 41 -1.887 13.746 6.970 1.00 0.26 H new ATOM 0 HB THR A 41 -2.892 16.016 6.855 1.00 0.37 H new ATOM 0 HG1 THR A 41 -2.769 17.123 4.792 1.00 1.39 H new ATOM 0 HG21 THR A 41 -0.846 17.232 6.207 1.00 1.35 H new ATOM 0 HG22 THR A 41 -0.473 15.786 7.176 1.00 1.35 H new ATOM 0 HG23 THR A 41 -0.230 15.763 5.413 1.00 1.35 H new ATOM 618 N LEU A 42 -4.512 14.147 4.987 1.00 0.29 N ATOM 619 CA LEU A 42 -5.914 13.789 4.812 1.00 0.32 C ATOM 620 C LEU A 42 -6.063 12.557 3.927 1.00 0.26 C ATOM 621 O LEU A 42 -7.108 11.915 3.925 1.00 0.29 O ATOM 622 CB LEU A 42 -6.686 14.962 4.208 1.00 0.46 C ATOM 623 CG LEU A 42 -6.664 16.249 5.034 1.00 0.95 C ATOM 624 CD1 LEU A 42 -7.417 17.355 4.313 1.00 1.83 C ATOM 625 CD2 LEU A 42 -7.259 16.007 6.413 1.00 1.60 C ATOM 0 H LEU A 42 -4.153 14.798 4.288 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.326 13.554 5.793 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.277 15.176 3.221 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.723 14.659 4.065 1.00 0.46 H new ATOM 0 HG LEU A 42 -5.628 16.563 5.158 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -7.392 18.264 4.914 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -6.948 17.545 3.348 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -8.452 17.050 4.159 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -7.235 16.933 6.987 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.291 15.670 6.310 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -6.678 15.244 6.931 1.00 1.60 H new ATOM 637 N VAL A 43 -5.013 12.230 3.176 1.00 0.25 N ATOM 638 CA VAL A 43 -5.047 11.076 2.287 1.00 0.27 C ATOM 639 C VAL A 43 -4.558 9.813 3.000 1.00 0.24 C ATOM 640 O VAL A 43 -5.323 8.866 3.188 1.00 0.29 O ATOM 641 CB VAL A 43 -4.197 11.312 1.022 1.00 0.36 C ATOM 642 CG1 VAL A 43 -4.644 10.397 -0.104 1.00 0.53 C ATOM 643 CG2 VAL A 43 -4.277 12.767 0.584 1.00 0.49 C ATOM 0 H VAL A 43 -4.133 12.746 3.167 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.086 10.937 1.990 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.160 11.080 1.264 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.031 10.580 -0.987 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -4.533 9.358 0.206 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -5.689 10.595 -0.341 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -3.670 12.912 -0.310 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -5.313 13.025 0.365 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -3.905 13.408 1.383 1.00 0.49 H new ATOM 653 N LEU A 44 -3.278 9.806 3.386 1.00 0.20 N ATOM 654 CA LEU A 44 -2.667 8.672 4.090 1.00 0.22 C ATOM 655 C LEU A 44 -3.644 7.974 5.037 1.00 0.25 C ATOM 656 O LEU A 44 -3.777 6.756 5.003 1.00 0.38 O ATOM 657 CB LEU A 44 -1.438 9.142 4.872 1.00 0.23 C ATOM 658 CG LEU A 44 -0.839 8.116 5.838 1.00 0.37 C ATOM 659 CD1 LEU A 44 0.657 8.343 5.993 1.00 1.13 C ATOM 660 CD2 LEU A 44 -1.528 8.191 7.192 1.00 1.29 C ATOM 0 H LEU A 44 -2.638 10.583 3.220 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.373 7.946 3.332 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.667 9.438 4.160 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.708 10.033 5.438 1.00 0.23 H new ATOM 0 HG LEU A 44 -0.999 7.120 5.424 1.00 0.37 H new ATOM 0 HD11 LEU A 44 1.067 7.606 6.683 1.00 1.13 H new ATOM 0 HD12 LEU A 44 1.143 8.242 5.023 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.834 9.345 6.385 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -1.089 7.455 7.865 1.00 1.29 H new ATOM 0 HD22 LEU A 44 -1.398 9.189 7.611 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -2.591 7.984 7.071 1.00 1.29 H new ATOM 672 N LEU A 45 -4.323 8.749 5.878 1.00 0.22 N ATOM 673 CA LEU A 45 -5.277 8.192 6.837 1.00 0.27 C ATOM 674 C LEU A 45 -6.223 7.214 6.165 1.00 0.25 C ATOM 675 O LEU A 45 -6.248 6.037 6.519 1.00 0.29 O ATOM 676 CB LEU A 45 -6.052 9.316 7.517 1.00 0.32 C ATOM 677 CG LEU A 45 -5.188 10.356 8.229 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.059 11.421 8.875 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.300 9.688 9.269 1.00 0.37 C ATOM 0 H LEU A 45 -4.232 9.764 5.916 1.00 0.22 H new ATOM 0 HA LEU A 45 -4.720 7.642 7.595 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -6.661 9.822 6.768 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -6.738 8.878 8.242 1.00 0.32 H new ATOM 0 HG LEU A 45 -4.549 10.838 7.489 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.426 12.153 9.377 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -6.653 11.919 8.109 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -6.723 10.955 9.603 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -3.691 10.443 9.767 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -4.922 9.180 10.006 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -3.650 8.962 8.780 1.00 0.37 H new ATOM 691 N TYR A 46 -7.002 7.678 5.203 1.00 0.28 N ATOM 692 CA TYR A 46 -7.900 6.779 4.497 1.00 0.27 C ATOM 693 C TYR A 46 -7.093 5.697 3.787 1.00 0.23 C ATOM 694 O TYR A 46 -7.635 4.683 3.349 1.00 0.24 O ATOM 695 CB TYR A 46 -8.796 7.566 3.543 1.00 0.30 C ATOM 696 CG TYR A 46 -9.665 8.565 4.280 1.00 0.39 C ATOM 697 CD1 TYR A 46 -9.176 9.816 4.635 1.00 0.59 C ATOM 698 CD2 TYR A 46 -10.983 8.264 4.595 1.00 0.73 C ATOM 699 CE1 TYR A 46 -9.974 10.735 5.289 1.00 0.69 C ATOM 700 CE2 TYR A 46 -11.789 9.180 5.245 1.00 0.81 C ATOM 701 CZ TYR A 46 -11.238 10.385 5.676 1.00 0.63 C ATOM 702 OH TYR A 46 -12.080 11.326 6.239 1.00 0.76 O ATOM 0 H TYR A 46 -7.033 8.651 4.897 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.559 6.280 5.208 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.178 8.090 2.814 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.429 6.875 2.986 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -8.155 10.074 4.396 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.385 7.298 4.328 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -9.600 11.727 5.494 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -12.833 8.964 5.417 1.00 0.81 H new ATOM 0 HH TYR A 46 -12.342 11.980 5.558 1.00 0.76 H new ATOM 712 N GLN A 47 -5.791 5.938 3.651 1.00 0.23 N ATOM 713 CA GLN A 47 -4.885 4.973 3.086 1.00 0.22 C ATOM 714 C GLN A 47 -4.289 4.119 4.186 1.00 0.23 C ATOM 715 O GLN A 47 -3.583 3.169 3.911 1.00 0.23 O ATOM 716 CB GLN A 47 -3.811 5.651 2.256 1.00 0.32 C ATOM 717 CG GLN A 47 -2.619 4.782 1.902 1.00 0.32 C ATOM 718 CD GLN A 47 -1.451 4.980 2.852 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.297 6.045 3.448 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.615 3.958 2.989 1.00 1.11 N ATOM 0 H GLN A 47 -5.346 6.811 3.933 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.441 4.321 2.412 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.263 6.012 1.332 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.453 6.526 2.799 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -2.920 3.735 1.916 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.298 5.008 0.885 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.780 3.092 2.476 1.00 1.11 H new ATOM 0 HE22 GLN A 47 0.192 4.039 3.607 1.00 1.11 H new ATOM 729 N GLN A 48 -4.567 4.438 5.458 1.00 0.27 N ATOM 730 CA GLN A 48 -4.106 3.574 6.549 1.00 0.30 C ATOM 731 C GLN A 48 -4.592 2.176 6.175 1.00 0.26 C ATOM 732 O GLN A 48 -3.992 1.152 6.495 1.00 0.28 O ATOM 733 CB GLN A 48 -4.683 4.022 7.900 1.00 0.35 C ATOM 734 CG GLN A 48 -6.159 3.689 8.092 1.00 0.35 C ATOM 735 CD GLN A 48 -6.754 4.332 9.333 1.00 0.61 C ATOM 736 OE1 GLN A 48 -7.939 4.667 9.360 1.00 1.28 O ATOM 737 NE2 GLN A 48 -5.941 4.502 10.371 1.00 1.42 N ATOM 0 H GLN A 48 -5.092 5.262 5.750 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.023 3.611 6.667 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.110 3.554 8.700 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.549 5.099 8.000 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -6.717 4.018 7.215 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.277 2.607 8.158 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -4.966 4.211 10.308 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -6.293 4.924 11.231 1.00 1.42 H new ATOM 746 N GLN A 49 -5.728 2.214 5.473 1.00 0.23 N ATOM 747 CA GLN A 49 -6.349 1.072 4.878 1.00 0.21 C ATOM 748 C GLN A 49 -5.402 0.463 3.854 1.00 0.20 C ATOM 749 O GLN A 49 -5.100 -0.730 3.897 1.00 0.25 O ATOM 750 CB GLN A 49 -7.620 1.538 4.159 1.00 0.22 C ATOM 751 CG GLN A 49 -8.621 2.320 5.007 1.00 0.30 C ATOM 752 CD GLN A 49 -8.514 2.060 6.503 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.193 0.954 6.935 1.00 1.19 O ATOM 754 NE2 GLN A 49 -8.792 3.087 7.301 1.00 1.37 N ATOM 0 H GLN A 49 -6.242 3.079 5.309 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.588 0.332 5.642 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.328 2.159 3.313 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.125 0.662 3.752 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.480 3.385 4.824 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.630 2.071 4.678 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -9.054 3.988 6.900 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -8.743 2.974 8.314 1.00 1.37 H new ATOM 763 N GLN A 50 -4.937 1.304 2.925 1.00 0.19 N ATOM 764 CA GLN A 50 -4.048 0.842 1.861 1.00 0.25 C ATOM 765 C GLN A 50 -2.551 0.972 2.144 1.00 0.36 C ATOM 766 O GLN A 50 -2.082 1.946 2.707 1.00 0.49 O ATOM 767 CB GLN A 50 -4.428 1.488 0.543 1.00 0.24 C ATOM 768 CG GLN A 50 -5.886 1.235 0.248 1.00 0.21 C ATOM 769 CD GLN A 50 -6.186 -0.212 -0.114 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.493 -1.135 0.310 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.234 -0.410 -0.906 1.00 1.06 N ATOM 0 H GLN A 50 -5.160 2.299 2.890 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.204 -0.235 1.804 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.237 2.560 0.585 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -3.810 1.086 -0.260 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.479 1.515 1.119 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.200 1.880 -0.573 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -7.782 0.385 -1.235 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -7.491 -1.357 -1.185 1.00 1.06 H new ATOM 780 N PRO A 51 -1.765 -0.037 1.734 1.00 0.64 N ATOM 781 CA PRO A 51 -0.317 -0.012 1.920 1.00 0.78 C ATOM 782 C PRO A 51 0.366 0.947 0.942 1.00 0.62 C ATOM 783 O PRO A 51 1.586 1.103 0.962 1.00 1.00 O ATOM 784 CB PRO A 51 0.103 -1.454 1.642 1.00 1.17 C ATOM 785 CG PRO A 51 -0.935 -1.977 0.709 1.00 1.36 C ATOM 786 CD PRO A 51 -2.218 -1.273 1.065 1.00 0.98 C ATOM 0 HA PRO A 51 -0.034 0.338 2.913 1.00 0.78 H new ATOM 0 HB2 PRO A 51 1.096 -1.498 1.195 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.141 -2.040 2.561 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -0.660 -1.782 -0.327 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.042 -3.057 0.813 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.814 -1.053 0.179 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -2.839 -1.880 1.724 1.00 0.98 H new ATOM 794 N MET A 52 -0.436 1.587 0.081 1.00 0.64 N ATOM 795 CA MET A 52 0.078 2.525 -0.902 1.00 0.66 C ATOM 796 C MET A 52 1.164 1.876 -1.751 1.00 1.24 C ATOM 797 O MET A 52 2.021 2.554 -2.319 1.00 1.58 O ATOM 798 CB MET A 52 0.597 3.782 -0.210 1.00 0.58 C ATOM 799 CG MET A 52 1.191 4.801 -1.167 1.00 1.32 C ATOM 800 SD MET A 52 2.977 4.964 -0.993 1.00 1.97 S ATOM 801 CE MET A 52 3.326 6.220 -2.220 1.00 2.59 C ATOM 0 H MET A 52 -1.448 1.465 0.053 1.00 0.64 H new ATOM 0 HA MET A 52 -0.735 2.813 -1.568 1.00 0.66 H new ATOM 0 HB2 MET A 52 -0.220 4.247 0.341 1.00 0.58 H new ATOM 0 HB3 MET A 52 1.354 3.498 0.521 1.00 0.58 H new ATOM 0 HG2 MET A 52 0.955 4.511 -2.191 1.00 1.32 H new ATOM 0 HG3 MET A 52 0.724 5.770 -0.994 1.00 1.32 H new ATOM 0 HE1 MET A 52 4.396 6.430 -2.232 1.00 2.59 H new ATOM 0 HE2 MET A 52 3.015 5.865 -3.203 1.00 2.59 H new ATOM 0 HE3 MET A 52 2.780 7.131 -1.974 1.00 2.59 H new ATOM 811 N ASN A 53 1.113 0.554 -1.835 1.00 1.77 N ATOM 812 CA ASN A 53 2.071 -0.204 -2.621 1.00 2.52 C ATOM 813 C ASN A 53 1.360 -1.137 -3.600 1.00 3.10 C ATOM 814 O ASN A 53 2.011 -1.871 -4.344 1.00 3.75 O ATOM 815 CB ASN A 53 2.989 -1.012 -1.702 1.00 3.01 C ATOM 816 CG ASN A 53 4.027 -1.802 -2.473 1.00 3.63 C ATOM 817 OD1 ASN A 53 5.119 -1.307 -2.754 1.00 4.06 O ATOM 818 ND2 ASN A 53 3.692 -3.039 -2.818 1.00 4.20 N ATOM 0 H ASN A 53 0.412 -0.018 -1.364 1.00 1.77 H new ATOM 0 HA ASN A 53 2.672 0.502 -3.194 1.00 2.52 H new ATOM 0 HB2 ASN A 53 3.491 -0.337 -1.009 1.00 3.01 H new ATOM 0 HB3 ASN A 53 2.388 -1.695 -1.102 1.00 3.01 H new ATOM 0 HD21 ASN A 53 4.351 -3.620 -3.337 1.00 4.20 H new ATOM 0 HD22 ASN A 53 2.776 -3.409 -2.564 1.00 4.20 H new ATOM 825 N GLU A 54 0.022 -1.113 -3.602 1.00 2.97 N ATOM 826 CA GLU A 54 -0.744 -1.969 -4.502 1.00 3.64 C ATOM 827 C GLU A 54 -0.394 -3.438 -4.282 1.00 4.34 C ATOM 828 O GLU A 54 0.563 -3.919 -4.925 1.00 4.73 O ATOM 829 CB GLU A 54 -0.477 -1.583 -5.957 1.00 4.33 C ATOM 830 CG GLU A 54 -0.920 -0.172 -6.307 1.00 4.86 C ATOM 831 CD GLU A 54 -0.638 0.187 -7.753 1.00 5.45 C ATOM 832 OE1 GLU A 54 0.465 0.702 -8.033 1.00 5.91 O ATOM 833 OE2 GLU A 54 -1.521 -0.047 -8.605 1.00 5.67 O ATOM 834 OXT GLU A 54 -1.079 -4.094 -3.470 1.00 4.86 O ATOM 0 H GLU A 54 -0.543 -0.517 -2.997 1.00 2.97 H new ATOM 0 HA GLU A 54 -1.803 -1.828 -4.285 1.00 3.64 H new ATOM 0 HB2 GLU A 54 0.590 -1.680 -6.159 1.00 4.33 H new ATOM 0 HB3 GLU A 54 -0.991 -2.288 -6.611 1.00 4.33 H new ATOM 0 HG2 GLU A 54 -1.988 -0.072 -6.114 1.00 4.86 H new ATOM 0 HG3 GLU A 54 -0.410 0.537 -5.655 1.00 4.86 H new TER 841 GLU A 54