USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 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= 0.355 K(o=-5,f=-6.1) USER MOD Set 1.2: A 49 GLN : amide:sc= -5.36! C(o=-5!,f=-8.7!) USER MOD Set 2.1: A 37 ASN : amide:sc= -2.77 K(o=-11,f=-10) USER MOD Set 2.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 47 GLN : amide:sc= -8.47! C(o=-11!,f=-14!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -84:sc= 0.149 USER MOD Single : A 9 LYS NZ :NH3+ -133:sc= 0.0368 (180deg=-1.02) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -170:sc= -0.213 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc= -1.36 (180deg=-1.66) USER MOD Single : A 25 THR OG1 : rot -49:sc= 0.744 USER MOD Single : A 27 MET CE :methyl 159:sc= -0.203 (180deg=-0.775) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -2.31 K(o=-2.3,f=-2.9!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 81:sc= 0.124 USER MOD Single : A 50 GLN : amide:sc= -1.46 K(o=-1.5,f=-6.1!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -2.38 K(o=-2.4,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.547 21.917 -6.220 1.00 4.61 N ATOM 2 CA ALA A 1 -9.093 21.631 -6.315 1.00 3.83 C ATOM 3 C ALA A 1 -8.367 22.068 -5.048 1.00 3.08 C ATOM 4 O ALA A 1 -7.365 22.781 -5.109 1.00 3.38 O ATOM 5 CB ALA A 1 -8.498 22.324 -7.531 1.00 4.18 C ATOM 0 H1 ALA A 1 -11.019 21.610 -7.095 1.00 4.61 H new ATOM 0 H2 ALA A 1 -10.950 21.403 -5.411 1.00 4.61 H new ATOM 0 H3 ALA A 1 -10.692 22.938 -6.088 1.00 4.61 H new ATOM 0 HA ALA A 1 -8.964 20.554 -6.425 1.00 3.83 H new ATOM 0 HB1 ALA A 1 -7.432 22.106 -7.589 1.00 4.18 H new ATOM 0 HB2 ALA A 1 -8.991 21.963 -8.433 1.00 4.18 H new ATOM 0 HB3 ALA A 1 -8.644 23.401 -7.444 1.00 4.18 H new ATOM 13 N VAL A 2 -8.881 21.638 -3.900 1.00 2.44 N ATOM 14 CA VAL A 2 -8.284 21.983 -2.617 1.00 1.95 C ATOM 15 C VAL A 2 -8.453 20.851 -1.615 1.00 1.93 C ATOM 16 O VAL A 2 -9.314 19.984 -1.774 1.00 2.54 O ATOM 17 CB VAL A 2 -8.897 23.276 -2.041 1.00 1.96 C ATOM 18 CG1 VAL A 2 -10.415 23.179 -2.003 1.00 2.56 C ATOM 19 CG2 VAL A 2 -8.344 23.582 -0.653 1.00 2.46 C ATOM 0 H VAL A 2 -9.711 21.049 -3.833 1.00 2.44 H new ATOM 0 HA VAL A 2 -7.221 22.148 -2.792 1.00 1.95 H new ATOM 0 HB VAL A 2 -8.618 24.099 -2.700 1.00 1.96 H new ATOM 0 HG11 VAL A 2 -10.828 24.101 -1.594 1.00 2.56 H new ATOM 0 HG12 VAL A 2 -10.795 23.028 -3.013 1.00 2.56 H new ATOM 0 HG13 VAL A 2 -10.710 22.339 -1.375 1.00 2.56 H new ATOM 0 HG21 VAL A 2 -8.796 24.499 -0.275 1.00 2.46 H new ATOM 0 HG22 VAL A 2 -8.577 22.758 0.021 1.00 2.46 H new ATOM 0 HG23 VAL A 2 -7.263 23.708 -0.712 1.00 2.46 H new ATOM 29 N ALA A 3 -7.626 20.870 -0.581 1.00 1.62 N ATOM 30 CA ALA A 3 -7.675 19.851 0.457 1.00 1.59 C ATOM 31 C ALA A 3 -8.700 20.208 1.527 1.00 1.61 C ATOM 32 O ALA A 3 -8.400 20.953 2.461 1.00 1.94 O ATOM 33 CB ALA A 3 -6.298 19.665 1.078 1.00 1.81 C ATOM 0 H ALA A 3 -6.910 21.583 -0.438 1.00 1.62 H new ATOM 0 HA ALA A 3 -7.983 18.911 -0.002 1.00 1.59 H new ATOM 0 HB1 ALA A 3 -6.349 18.900 1.853 1.00 1.81 H new ATOM 0 HB2 ALA A 3 -5.591 19.356 0.309 1.00 1.81 H new ATOM 0 HB3 ALA A 3 -5.967 20.606 1.518 1.00 1.81 H new ATOM 39 N GLU A 4 -9.911 19.677 1.383 1.00 1.33 N ATOM 40 CA GLU A 4 -10.981 19.944 2.338 1.00 1.44 C ATOM 41 C GLU A 4 -11.752 18.672 2.679 1.00 1.34 C ATOM 42 O GLU A 4 -11.740 18.218 3.823 1.00 1.59 O ATOM 43 CB GLU A 4 -11.940 20.999 1.781 1.00 1.45 C ATOM 44 CG GLU A 4 -11.319 22.379 1.660 1.00 1.73 C ATOM 45 CD GLU A 4 -10.903 22.946 3.002 1.00 2.12 C ATOM 46 OE1 GLU A 4 -11.762 23.538 3.689 1.00 2.38 O ATOM 47 OE2 GLU A 4 -9.717 22.798 3.368 1.00 2.68 O ATOM 0 H GLU A 4 -10.175 19.060 0.615 1.00 1.33 H new ATOM 0 HA GLU A 4 -10.523 20.321 3.253 1.00 1.44 H new ATOM 0 HB2 GLU A 4 -12.289 20.679 0.799 1.00 1.45 H new ATOM 0 HB3 GLU A 4 -12.816 21.059 2.427 1.00 1.45 H new ATOM 0 HG2 GLU A 4 -10.449 22.327 1.006 1.00 1.73 H new ATOM 0 HG3 GLU A 4 -12.032 23.055 1.189 1.00 1.73 H new ATOM 54 N SER A 5 -12.420 18.097 1.683 1.00 1.06 N ATOM 55 CA SER A 5 -13.198 16.882 1.892 1.00 1.02 C ATOM 56 C SER A 5 -12.499 15.665 1.288 1.00 0.85 C ATOM 57 O SER A 5 -11.984 15.717 0.172 1.00 1.21 O ATOM 58 CB SER A 5 -14.594 17.034 1.290 1.00 1.13 C ATOM 59 OG SER A 5 -15.364 15.861 1.485 1.00 1.80 O ATOM 0 H SER A 5 -12.438 18.452 0.727 1.00 1.06 H new ATOM 0 HA SER A 5 -13.287 16.725 2.967 1.00 1.02 H new ATOM 0 HB2 SER A 5 -15.100 17.885 1.747 1.00 1.13 H new ATOM 0 HB3 SER A 5 -14.513 17.246 0.224 1.00 1.13 H new ATOM 0 HG SER A 5 -15.163 15.216 0.775 1.00 1.80 H new ATOM 65 N VAL A 6 -12.493 14.575 2.044 1.00 0.45 N ATOM 66 CA VAL A 6 -11.866 13.331 1.611 1.00 0.31 C ATOM 67 C VAL A 6 -12.570 12.130 2.237 1.00 0.33 C ATOM 68 O VAL A 6 -12.324 11.799 3.395 1.00 0.55 O ATOM 69 CB VAL A 6 -10.377 13.300 2.002 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.549 14.112 1.020 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.194 13.821 3.419 1.00 1.06 C ATOM 0 H VAL A 6 -12.920 14.527 2.969 1.00 0.45 H new ATOM 0 HA VAL A 6 -11.952 13.279 0.526 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.030 12.267 1.966 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.500 14.078 1.313 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.660 13.695 0.019 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -9.893 15.146 1.022 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.137 13.794 3.683 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.557 14.847 3.479 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.757 13.196 4.112 1.00 1.06 H new ATOM 81 N ILE A 7 -13.452 11.478 1.479 1.00 0.27 N ATOM 82 CA ILE A 7 -14.192 10.335 2.002 1.00 0.39 C ATOM 83 C ILE A 7 -14.620 9.378 0.896 1.00 0.46 C ATOM 84 O ILE A 7 -15.800 9.302 0.558 1.00 0.96 O ATOM 85 CB ILE A 7 -15.441 10.787 2.781 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.267 11.768 1.949 1.00 1.30 C ATOM 87 CG2 ILE A 7 -15.038 11.416 4.107 1.00 1.34 C ATOM 88 CD1 ILE A 7 -17.479 12.309 2.677 1.00 1.92 C ATOM 0 H ILE A 7 -13.668 11.720 0.512 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.512 9.813 2.675 1.00 0.39 H new ATOM 0 HB ILE A 7 -16.057 9.911 2.987 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -15.632 12.601 1.649 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -16.594 11.271 1.036 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.931 11.731 4.647 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -14.491 10.687 4.704 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.403 12.282 3.921 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -18.017 12.998 2.026 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -18.136 11.484 2.954 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -17.159 12.835 3.576 1.00 1.92 H new ATOM 100 N GLY A 8 -13.667 8.645 0.332 1.00 0.32 N ATOM 101 CA GLY A 8 -14.003 7.706 -0.720 1.00 0.59 C ATOM 102 C GLY A 8 -13.074 6.507 -0.762 1.00 0.39 C ATOM 103 O GLY A 8 -11.880 6.634 -1.022 1.00 0.45 O ATOM 0 H GLY A 8 -12.679 8.683 0.581 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -15.027 7.361 -0.578 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.970 8.219 -1.681 1.00 0.59 H new ATOM 107 N LYS A 9 -13.638 5.341 -0.497 1.00 0.38 N ATOM 108 CA LYS A 9 -12.916 4.099 -0.495 1.00 0.33 C ATOM 109 C LYS A 9 -13.865 3.034 -1.019 1.00 0.38 C ATOM 110 O LYS A 9 -15.068 3.281 -1.099 1.00 0.47 O ATOM 111 CB LYS A 9 -12.453 3.800 0.935 1.00 0.47 C ATOM 112 CG LYS A 9 -12.127 5.072 1.721 1.00 0.90 C ATOM 113 CD LYS A 9 -11.279 4.807 2.946 1.00 0.62 C ATOM 114 CE LYS A 9 -11.861 3.687 3.790 1.00 1.13 C ATOM 115 NZ LYS A 9 -13.263 3.987 4.192 1.00 1.60 N ATOM 0 H LYS A 9 -14.628 5.239 -0.274 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.028 4.133 -1.127 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.231 3.243 1.457 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.571 3.160 0.902 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.605 5.772 1.069 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -13.057 5.553 2.026 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.266 4.545 2.640 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.207 5.715 3.544 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.833 2.753 3.229 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -11.248 3.543 4.680 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -13.381 3.799 5.208 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -13.473 4.987 3.999 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -13.916 3.385 3.650 1.00 1.60 H new ATOM 129 N ARG A 10 -13.373 1.860 -1.381 1.00 0.41 N ATOM 130 CA ARG A 10 -14.288 0.848 -1.897 1.00 0.57 C ATOM 131 C ARG A 10 -14.902 0.008 -0.782 1.00 0.63 C ATOM 132 O ARG A 10 -15.609 -0.966 -1.037 1.00 0.82 O ATOM 133 CB ARG A 10 -13.626 -0.050 -2.923 1.00 0.61 C ATOM 134 CG ARG A 10 -13.441 0.608 -4.278 1.00 1.08 C ATOM 135 CD ARG A 10 -14.766 0.765 -5.005 1.00 1.40 C ATOM 136 NE ARG A 10 -15.362 -0.527 -5.341 1.00 2.08 N ATOM 137 CZ ARG A 10 -15.047 -1.224 -6.429 1.00 2.76 C ATOM 138 NH1 ARG A 10 -14.132 -0.769 -7.275 1.00 3.07 N ATOM 139 NH2 ARG A 10 -15.641 -2.386 -6.669 1.00 3.63 N ATOM 0 H ARG A 10 -12.391 1.589 -1.332 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.091 1.394 -2.392 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.653 -0.364 -2.545 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -14.226 -0.952 -3.045 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -12.977 1.586 -4.149 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -12.760 0.010 -4.884 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -15.457 1.332 -4.381 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -14.613 1.342 -5.917 1.00 1.40 H new ATOM 0 HE ARG A 10 -16.059 -0.916 -4.705 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -13.666 0.120 -7.093 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -13.895 -1.308 -8.108 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -16.340 -2.745 -6.019 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -15.399 -2.920 -7.504 1.00 3.63 H new ATOM 153 N VAL A 11 -14.622 0.400 0.449 1.00 0.56 N ATOM 154 CA VAL A 11 -15.146 -0.278 1.629 1.00 0.69 C ATOM 155 C VAL A 11 -15.149 0.669 2.831 1.00 0.70 C ATOM 156 O VAL A 11 -15.199 1.887 2.665 1.00 0.76 O ATOM 157 CB VAL A 11 -14.337 -1.542 1.973 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.262 -2.617 2.529 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.569 -2.075 0.774 1.00 1.06 C ATOM 0 H VAL A 11 -14.024 1.198 0.662 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.167 -0.582 1.398 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.603 -1.267 2.730 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.681 -3.508 2.770 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.749 -2.247 3.431 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.018 -2.867 1.785 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -13.014 -2.967 1.065 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.268 -2.327 -0.023 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.874 -1.314 0.420 1.00 1.06 H new ATOM 169 N GLY A 12 -15.099 0.110 4.038 1.00 0.78 N ATOM 170 CA GLY A 12 -15.105 0.926 5.235 1.00 0.98 C ATOM 171 C GLY A 12 -13.731 1.062 5.855 1.00 0.78 C ATOM 172 O GLY A 12 -12.790 0.380 5.452 1.00 1.06 O ATOM 0 H GLY A 12 -15.054 -0.895 4.206 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.490 1.917 4.993 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.787 0.489 5.965 1.00 0.98 H new ATOM 176 N ASP A 13 -13.617 1.949 6.836 1.00 0.82 N ATOM 177 CA ASP A 13 -12.350 2.177 7.516 1.00 0.83 C ATOM 178 C ASP A 13 -12.212 1.256 8.722 1.00 0.82 C ATOM 179 O ASP A 13 -11.850 1.694 9.813 1.00 1.06 O ATOM 180 CB ASP A 13 -12.242 3.636 7.963 1.00 1.20 C ATOM 181 CG ASP A 13 -13.362 4.035 8.904 1.00 1.80 C ATOM 182 OD1 ASP A 13 -14.413 4.497 8.414 1.00 2.47 O ATOM 183 OD2 ASP A 13 -13.189 3.881 10.133 1.00 2.26 O ATOM 0 H ASP A 13 -14.388 2.522 7.178 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.544 1.958 6.815 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -11.283 3.792 8.457 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -12.259 4.284 7.087 1.00 1.20 H new ATOM 188 N ASP A 14 -12.504 -0.023 8.517 1.00 0.89 N ATOM 189 CA ASP A 14 -12.419 -1.003 9.590 1.00 1.16 C ATOM 190 C ASP A 14 -11.252 -1.966 9.363 1.00 0.89 C ATOM 191 O ASP A 14 -10.131 -1.703 9.798 1.00 1.09 O ATOM 192 CB ASP A 14 -13.741 -1.766 9.707 1.00 1.77 C ATOM 193 CG ASP A 14 -14.862 -0.895 10.239 1.00 2.51 C ATOM 194 OD1 ASP A 14 -15.555 -0.255 9.420 1.00 3.29 O ATOM 195 OD2 ASP A 14 -15.047 -0.854 11.474 1.00 2.64 O ATOM 0 H ASP A 14 -12.801 -0.404 7.619 1.00 0.89 H new ATOM 0 HA ASP A 14 -12.235 -0.477 10.527 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -14.020 -2.157 8.729 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -13.606 -2.624 10.366 1.00 1.77 H new ATOM 200 N GLY A 15 -11.517 -3.082 8.688 1.00 0.88 N ATOM 201 CA GLY A 15 -10.471 -4.050 8.420 1.00 1.20 C ATOM 202 C GLY A 15 -10.730 -4.828 7.144 1.00 1.08 C ATOM 203 O GLY A 15 -10.385 -6.005 7.046 1.00 1.44 O ATOM 0 H GLY A 15 -12.436 -3.331 8.323 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -9.513 -3.536 8.343 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -10.395 -4.743 9.258 1.00 1.20 H new ATOM 207 N LYS A 16 -11.338 -4.167 6.164 1.00 0.67 N ATOM 208 CA LYS A 16 -11.655 -4.808 4.895 1.00 0.55 C ATOM 209 C LYS A 16 -11.859 -3.778 3.791 1.00 0.43 C ATOM 210 O LYS A 16 -12.950 -3.648 3.249 1.00 0.44 O ATOM 211 CB LYS A 16 -12.915 -5.664 5.041 1.00 0.64 C ATOM 212 CG LYS A 16 -14.094 -4.911 5.636 1.00 1.62 C ATOM 213 CD LYS A 16 -15.336 -5.784 5.706 1.00 1.99 C ATOM 214 CE LYS A 16 -16.516 -5.025 6.294 1.00 2.62 C ATOM 215 NZ LYS A 16 -17.749 -5.858 6.333 1.00 3.40 N ATOM 0 H LYS A 16 -11.620 -3.189 6.225 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.812 -5.442 4.619 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -13.198 -6.050 4.062 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -12.689 -6.525 5.670 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -13.837 -4.562 6.636 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -14.303 -4.027 5.034 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -15.591 -6.138 4.707 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -15.129 -6.665 6.313 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -16.269 -4.695 7.303 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -16.702 -4.129 5.702 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -18.529 -5.304 6.740 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -18.000 -6.152 5.368 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -17.580 -6.701 6.919 1.00 3.40 H new ATOM 229 N THR A 17 -10.798 -3.059 3.454 1.00 0.36 N ATOM 230 CA THR A 17 -10.855 -2.044 2.407 1.00 0.27 C ATOM 231 C THR A 17 -10.600 -2.651 1.038 1.00 0.26 C ATOM 232 O THR A 17 -10.306 -3.841 0.921 1.00 0.33 O ATOM 233 CB THR A 17 -9.827 -0.940 2.650 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.018 0.112 1.705 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.408 -1.479 2.550 1.00 0.32 C ATOM 0 H THR A 17 -9.882 -3.159 3.892 1.00 0.36 H new ATOM 0 HA THR A 17 -11.858 -1.619 2.435 1.00 0.27 H new ATOM 0 HB THR A 17 -9.971 -0.554 3.659 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.267 0.740 1.758 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.698 -0.671 2.727 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.262 -2.260 3.296 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.245 -1.893 1.555 1.00 0.32 H new ATOM 243 N ILE A 18 -10.717 -1.830 0.000 1.00 0.22 N ATOM 244 CA ILE A 18 -10.521 -2.317 -1.350 1.00 0.26 C ATOM 245 C ILE A 18 -9.886 -1.285 -2.280 1.00 0.19 C ATOM 246 O ILE A 18 -8.886 -1.584 -2.933 1.00 0.20 O ATOM 247 CB ILE A 18 -11.864 -2.820 -1.941 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.258 -4.146 -1.288 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.799 -2.991 -3.459 1.00 0.46 C ATOM 250 CD1 ILE A 18 -13.672 -4.584 -1.609 1.00 1.17 C ATOM 0 H ILE A 18 -10.944 -0.838 0.071 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.816 -3.145 -1.280 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.618 -2.062 -1.727 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -11.564 -4.921 -1.612 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -12.151 -4.055 -0.207 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.762 -3.345 -3.827 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.563 -2.034 -3.923 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.026 -3.717 -3.711 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -13.881 -5.531 -1.112 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -14.375 -3.828 -1.260 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -13.779 -4.708 -2.687 1.00 1.17 H new ATOM 262 N GLU A 19 -10.441 -0.081 -2.359 1.00 0.17 N ATOM 263 CA GLU A 19 -9.886 0.885 -3.292 1.00 0.15 C ATOM 264 C GLU A 19 -10.126 2.330 -2.897 1.00 0.17 C ATOM 265 O GLU A 19 -11.076 2.659 -2.200 1.00 0.29 O ATOM 266 CB GLU A 19 -10.421 0.632 -4.690 1.00 0.23 C ATOM 267 CG GLU A 19 -9.383 0.822 -5.784 1.00 0.78 C ATOM 268 CD GLU A 19 -9.924 0.499 -7.162 1.00 1.29 C ATOM 269 OE1 GLU A 19 -9.931 -0.694 -7.531 1.00 1.76 O ATOM 270 OE2 GLU A 19 -10.342 1.438 -7.873 1.00 1.92 O ATOM 0 H GLU A 19 -11.241 0.239 -1.813 1.00 0.17 H new ATOM 0 HA GLU A 19 -8.806 0.739 -3.270 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -10.810 -0.385 -4.742 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.259 1.303 -4.876 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -9.029 1.853 -5.769 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -8.522 0.186 -5.577 1.00 0.78 H new ATOM 277 N TYR A 20 -9.248 3.167 -3.426 1.00 0.13 N ATOM 278 CA TYR A 20 -9.213 4.612 -3.179 1.00 0.13 C ATOM 279 C TYR A 20 -10.147 5.476 -4.038 1.00 0.13 C ATOM 280 O TYR A 20 -10.323 5.256 -5.235 1.00 0.17 O ATOM 281 CB TYR A 20 -7.776 5.109 -3.355 1.00 0.14 C ATOM 282 CG TYR A 20 -7.129 4.807 -4.713 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.804 4.133 -5.732 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.828 5.212 -4.967 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.196 3.875 -6.948 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.214 4.959 -6.179 1.00 0.47 C ATOM 287 CZ TYR A 20 -5.903 4.291 -7.166 1.00 0.31 C ATOM 288 OH TYR A 20 -5.294 4.037 -8.375 1.00 0.38 O ATOM 0 H TYR A 20 -8.513 2.856 -4.061 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.583 4.730 -2.161 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.762 6.188 -3.199 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.159 4.666 -2.573 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.820 3.807 -5.568 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.281 5.738 -4.199 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -7.734 3.349 -7.723 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.198 5.284 -6.351 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.383 4.398 -8.365 1.00 0.38 H new ATOM 298 N LEU A 21 -10.753 6.472 -3.374 1.00 0.13 N ATOM 299 CA LEU A 21 -11.621 7.445 -4.024 1.00 0.15 C ATOM 300 C LEU A 21 -11.598 8.760 -3.233 1.00 0.18 C ATOM 301 O LEU A 21 -11.968 8.789 -2.064 1.00 0.25 O ATOM 302 CB LEU A 21 -13.050 6.909 -4.135 1.00 0.20 C ATOM 303 CG LEU A 21 -13.194 5.611 -4.932 1.00 0.80 C ATOM 304 CD1 LEU A 21 -14.606 5.061 -4.801 1.00 1.67 C ATOM 305 CD2 LEU A 21 -12.845 5.842 -6.393 1.00 1.26 C ATOM 0 H LEU A 21 -10.650 6.619 -2.370 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.254 7.628 -5.034 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.440 6.746 -3.130 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.674 7.673 -4.599 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.499 4.877 -4.525 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.691 4.138 -5.374 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -14.822 4.858 -3.752 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -15.318 5.792 -5.183 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -12.953 4.908 -6.945 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -13.516 6.591 -6.813 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -11.816 6.192 -6.470 1.00 1.26 H new ATOM 317 N VAL A 22 -11.140 9.844 -3.847 1.00 0.18 N ATOM 318 CA VAL A 22 -11.103 11.133 -3.155 1.00 0.23 C ATOM 319 C VAL A 22 -12.280 12.001 -3.612 1.00 0.27 C ATOM 320 O VAL A 22 -12.565 12.095 -4.805 1.00 0.51 O ATOM 321 CB VAL A 22 -9.740 11.870 -3.366 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.885 13.390 -3.484 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.788 11.541 -2.231 1.00 0.55 C ATOM 0 H VAL A 22 -10.794 9.861 -4.806 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.195 10.948 -2.085 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.341 11.512 -4.315 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.902 13.839 -3.629 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.523 13.630 -4.335 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -10.333 13.785 -2.572 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.842 12.059 -2.388 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -9.225 11.861 -1.285 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.612 10.466 -2.204 1.00 0.55 H new ATOM 333 N LYS A 23 -12.955 12.627 -2.658 1.00 0.37 N ATOM 334 CA LYS A 23 -14.085 13.493 -2.969 1.00 0.43 C ATOM 335 C LYS A 23 -13.939 14.828 -2.251 1.00 0.50 C ATOM 336 O LYS A 23 -13.959 14.887 -1.022 1.00 0.69 O ATOM 337 CB LYS A 23 -15.407 12.831 -2.567 1.00 0.52 C ATOM 338 CG LYS A 23 -15.775 11.617 -3.406 1.00 0.58 C ATOM 339 CD LYS A 23 -15.109 10.351 -2.889 1.00 1.00 C ATOM 340 CE LYS A 23 -15.565 9.125 -3.665 1.00 1.90 C ATOM 341 NZ LYS A 23 -15.279 9.250 -5.121 1.00 1.88 N ATOM 0 H LYS A 23 -12.741 12.552 -1.664 1.00 0.37 H new ATOM 0 HA LYS A 23 -14.095 13.663 -4.046 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.347 12.531 -1.521 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.207 13.567 -2.642 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.857 11.486 -3.401 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -15.479 11.787 -4.441 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -14.026 10.450 -2.967 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -15.342 10.221 -1.832 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.065 8.240 -3.272 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -16.635 8.979 -3.517 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -15.414 8.327 -5.582 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -15.926 9.946 -5.543 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -14.297 9.564 -5.256 1.00 1.88 H new ATOM 355 N TRP A 24 -13.793 15.898 -3.022 1.00 0.52 N ATOM 356 CA TRP A 24 -13.637 17.229 -2.451 1.00 0.60 C ATOM 357 C TRP A 24 -14.986 17.824 -2.066 1.00 0.73 C ATOM 358 O TRP A 24 -16.035 17.235 -2.329 1.00 1.03 O ATOM 359 CB TRP A 24 -12.926 18.145 -3.441 1.00 0.74 C ATOM 360 CG TRP A 24 -11.534 17.687 -3.706 1.00 0.73 C ATOM 361 CD1 TRP A 24 -10.956 17.444 -4.914 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.555 17.386 -2.718 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.663 17.012 -4.736 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.395 16.969 -3.391 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.546 17.434 -1.321 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -8.240 16.598 -2.714 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.403 17.066 -0.652 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.266 16.653 -1.346 1.00 0.98 C ATOM 0 H TRP A 24 -13.779 15.870 -4.042 1.00 0.52 H new ATOM 0 HA TRP A 24 -13.034 17.140 -1.547 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.485 18.175 -4.377 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -12.907 19.162 -3.049 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.441 17.572 -5.870 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -9.011 16.764 -5.480 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.422 17.755 -0.777 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.356 16.279 -3.246 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.385 17.097 0.427 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.384 16.370 -0.791 1.00 0.98 H new ATOM 379 N THR A 25 -14.948 18.994 -1.442 1.00 0.85 N ATOM 380 CA THR A 25 -16.162 19.673 -1.013 1.00 0.99 C ATOM 381 C THR A 25 -16.629 20.678 -2.063 1.00 1.38 C ATOM 382 O THR A 25 -17.136 21.749 -1.730 1.00 1.76 O ATOM 383 CB THR A 25 -15.945 20.400 0.326 1.00 1.31 C ATOM 384 OG1 THR A 25 -17.189 20.927 0.806 1.00 1.51 O ATOM 385 CG2 THR A 25 -14.937 21.528 0.173 1.00 1.62 C ATOM 0 H THR A 25 -14.086 19.493 -1.221 1.00 0.85 H new ATOM 0 HA THR A 25 -16.930 18.910 -0.884 1.00 0.99 H new ATOM 0 HB THR A 25 -15.554 19.680 1.045 1.00 1.31 H new ATOM 0 HG1 THR A 25 -17.636 21.418 0.085 1.00 1.51 H new ATOM 0 HG21 THR A 25 -14.801 22.027 1.133 1.00 1.62 H new ATOM 0 HG22 THR A 25 -13.983 21.121 -0.163 1.00 1.62 H new ATOM 0 HG23 THR A 25 -15.303 22.246 -0.560 1.00 1.62 H new ATOM 393 N ASP A 26 -16.454 20.322 -3.332 1.00 1.65 N ATOM 394 CA ASP A 26 -16.858 21.185 -4.436 1.00 2.18 C ATOM 395 C ASP A 26 -16.941 20.391 -5.737 1.00 2.41 C ATOM 396 O ASP A 26 -17.938 20.459 -6.456 1.00 2.73 O ATOM 397 CB ASP A 26 -15.871 22.345 -4.591 1.00 2.58 C ATOM 398 CG ASP A 26 -16.310 23.343 -5.644 1.00 3.19 C ATOM 399 OD1 ASP A 26 -16.052 23.097 -6.841 1.00 3.77 O ATOM 400 OD2 ASP A 26 -16.908 24.375 -5.272 1.00 3.41 O ATOM 0 H ASP A 26 -16.034 19.439 -3.621 1.00 1.65 H new ATOM 0 HA ASP A 26 -17.846 21.588 -4.212 1.00 2.18 H new ATOM 0 HB2 ASP A 26 -15.762 22.855 -3.634 1.00 2.58 H new ATOM 0 HB3 ASP A 26 -14.890 21.950 -4.855 1.00 2.58 H new ATOM 405 N MET A 27 -15.885 19.636 -6.028 1.00 2.55 N ATOM 406 CA MET A 27 -15.833 18.821 -7.238 1.00 2.83 C ATOM 407 C MET A 27 -15.564 17.360 -6.890 1.00 1.99 C ATOM 408 O MET A 27 -14.426 16.896 -6.946 1.00 2.63 O ATOM 409 CB MET A 27 -14.748 19.344 -8.184 1.00 4.09 C ATOM 410 CG MET A 27 -14.982 20.774 -8.644 1.00 4.82 C ATOM 411 SD MET A 27 -13.679 21.378 -9.734 1.00 6.12 S ATOM 412 CE MET A 27 -13.764 20.183 -11.065 1.00 6.83 C ATOM 0 H MET A 27 -15.053 19.572 -5.442 1.00 2.55 H new ATOM 0 HA MET A 27 -16.799 18.887 -7.738 1.00 2.83 H new ATOM 0 HB2 MET A 27 -13.782 19.285 -7.683 1.00 4.09 H new ATOM 0 HB3 MET A 27 -14.694 18.694 -9.057 1.00 4.09 H new ATOM 0 HG2 MET A 27 -15.939 20.832 -9.162 1.00 4.82 H new ATOM 0 HG3 MET A 27 -15.051 21.425 -7.772 1.00 4.82 H new ATOM 0 HE1 MET A 27 -13.311 20.605 -11.962 1.00 6.83 H new ATOM 0 HE2 MET A 27 -13.227 19.279 -10.777 1.00 6.83 H new ATOM 0 HE3 MET A 27 -14.806 19.937 -11.267 1.00 6.83 H new ATOM 422 N SER A 28 -16.624 16.640 -6.532 1.00 1.25 N ATOM 423 CA SER A 28 -16.509 15.233 -6.165 1.00 1.16 C ATOM 424 C SER A 28 -15.718 14.451 -7.209 1.00 0.90 C ATOM 425 O SER A 28 -15.662 14.832 -8.378 1.00 1.27 O ATOM 426 CB SER A 28 -17.900 14.615 -6.000 1.00 1.81 C ATOM 427 OG SER A 28 -18.635 14.680 -7.211 1.00 2.22 O ATOM 0 H SER A 28 -17.574 17.009 -6.488 1.00 1.25 H new ATOM 0 HA SER A 28 -15.973 15.178 -5.218 1.00 1.16 H new ATOM 0 HB2 SER A 28 -17.805 13.576 -5.684 1.00 1.81 H new ATOM 0 HB3 SER A 28 -18.443 15.139 -5.213 1.00 1.81 H new ATOM 0 HG SER A 28 -19.519 14.277 -7.079 1.00 2.22 H new ATOM 433 N ASP A 29 -15.105 13.354 -6.772 1.00 0.58 N ATOM 434 CA ASP A 29 -14.319 12.507 -7.662 1.00 0.43 C ATOM 435 C ASP A 29 -13.094 13.247 -8.189 1.00 0.38 C ATOM 436 O ASP A 29 -13.044 13.632 -9.357 1.00 0.52 O ATOM 437 CB ASP A 29 -15.179 12.026 -8.833 1.00 0.61 C ATOM 438 CG ASP A 29 -14.413 11.131 -9.785 1.00 1.33 C ATOM 439 OD1 ASP A 29 -14.373 9.905 -9.546 1.00 1.36 O ATOM 440 OD2 ASP A 29 -13.850 11.655 -10.770 1.00 2.22 O ATOM 0 H ASP A 29 -15.138 13.031 -5.805 1.00 0.58 H new ATOM 0 HA ASP A 29 -13.978 11.645 -7.088 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -16.043 11.485 -8.447 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -15.560 12.889 -9.378 1.00 0.61 H new ATOM 445 N ALA A 30 -12.108 13.440 -7.319 1.00 0.32 N ATOM 446 CA ALA A 30 -10.878 14.122 -7.700 1.00 0.35 C ATOM 447 C ALA A 30 -9.758 13.124 -7.936 1.00 0.37 C ATOM 448 O ALA A 30 -9.520 12.685 -9.061 1.00 0.71 O ATOM 449 CB ALA A 30 -10.491 15.151 -6.648 1.00 0.40 C ATOM 0 H ALA A 30 -12.137 13.134 -6.346 1.00 0.32 H new ATOM 0 HA ALA A 30 -11.052 14.650 -8.638 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.570 15.651 -6.949 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -11.288 15.888 -6.549 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -10.337 14.653 -5.691 1.00 0.40 H new ATOM 455 N THR A 31 -9.079 12.778 -6.867 1.00 0.31 N ATOM 456 CA THR A 31 -7.989 11.812 -6.918 1.00 0.29 C ATOM 457 C THR A 31 -8.415 10.523 -6.196 1.00 0.20 C ATOM 458 O THR A 31 -9.395 9.900 -6.602 1.00 0.19 O ATOM 459 CB THR A 31 -6.692 12.395 -6.315 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.454 13.705 -6.847 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.499 11.499 -6.624 1.00 1.25 C ATOM 0 H THR A 31 -9.261 13.153 -5.936 1.00 0.31 H new ATOM 0 HA THR A 31 -7.773 11.577 -7.960 1.00 0.29 H new ATOM 0 HB THR A 31 -6.815 12.453 -5.233 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.631 14.071 -6.460 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.598 11.931 -6.189 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.668 10.509 -6.200 1.00 1.25 H new ATOM 0 HG23 THR A 31 -5.377 11.416 -7.704 1.00 1.25 H new ATOM 469 N TRP A 32 -7.709 10.109 -5.132 1.00 0.18 N ATOM 470 CA TRP A 32 -8.103 8.906 -4.410 1.00 0.16 C ATOM 471 C TRP A 32 -7.650 8.946 -2.947 1.00 0.21 C ATOM 472 O TRP A 32 -6.661 9.602 -2.615 1.00 0.29 O ATOM 473 CB TRP A 32 -7.524 7.679 -5.088 1.00 0.17 C ATOM 474 CG TRP A 32 -7.287 7.836 -6.563 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.108 8.143 -7.177 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.260 7.694 -7.605 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.287 8.201 -8.539 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.599 7.929 -8.826 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.624 7.391 -7.624 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.257 7.870 -10.052 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.276 7.332 -8.843 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.593 7.570 -10.041 1.00 0.44 C ATOM 0 H TRP A 32 -6.883 10.582 -4.765 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.192 8.857 -4.424 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.580 7.425 -4.606 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.200 6.839 -4.929 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.171 8.315 -6.668 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.561 8.412 -9.224 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.159 7.206 -6.704 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.733 8.054 -10.978 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.330 7.098 -8.870 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.131 7.516 -10.976 1.00 0.44 H new ATOM 493 N GLU A 33 -8.375 8.242 -2.068 1.00 0.20 N ATOM 494 CA GLU A 33 -8.022 8.191 -0.654 1.00 0.26 C ATOM 495 C GLU A 33 -7.203 6.908 -0.352 1.00 0.26 C ATOM 496 O GLU A 33 -5.976 6.951 -0.413 1.00 0.30 O ATOM 497 CB GLU A 33 -9.270 8.311 0.236 1.00 0.30 C ATOM 498 CG GLU A 33 -9.699 9.739 0.539 1.00 0.47 C ATOM 499 CD GLU A 33 -8.558 10.602 1.034 1.00 0.93 C ATOM 500 OE1 GLU A 33 -7.770 11.086 0.195 1.00 1.98 O ATOM 501 OE2 GLU A 33 -8.455 10.800 2.262 1.00 1.06 O ATOM 0 H GLU A 33 -9.205 7.704 -2.315 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.391 9.048 -0.419 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -10.097 7.793 -0.249 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -9.079 7.796 1.177 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -10.122 10.185 -0.361 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.490 9.725 1.289 1.00 0.47 H new ATOM 508 N PRO A 34 -7.848 5.745 -0.042 1.00 0.25 N ATOM 509 CA PRO A 34 -7.159 4.476 0.239 1.00 0.28 C ATOM 510 C PRO A 34 -5.753 4.336 -0.399 1.00 0.30 C ATOM 511 O PRO A 34 -4.800 4.899 0.117 1.00 0.60 O ATOM 512 CB PRO A 34 -8.181 3.479 -0.312 1.00 0.30 C ATOM 513 CG PRO A 34 -9.480 4.056 0.105 1.00 0.28 C ATOM 514 CD PRO A 34 -9.306 5.552 0.096 1.00 0.24 C ATOM 0 HA PRO A 34 -6.908 4.344 1.292 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.111 3.389 -1.396 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.033 2.481 0.101 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.275 3.754 -0.576 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.760 3.704 1.098 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.849 6.011 -0.730 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.682 6.003 1.014 1.00 0.24 H new ATOM 522 N GLN A 35 -5.599 3.589 -1.494 1.00 0.28 N ATOM 523 CA GLN A 35 -4.285 3.417 -2.125 1.00 0.26 C ATOM 524 C GLN A 35 -3.724 4.720 -2.715 1.00 0.23 C ATOM 525 O GLN A 35 -3.389 4.767 -3.898 1.00 0.26 O ATOM 526 CB GLN A 35 -4.375 2.361 -3.228 1.00 0.40 C ATOM 527 CG GLN A 35 -3.029 1.976 -3.818 1.00 0.84 C ATOM 528 CD GLN A 35 -3.134 1.476 -5.248 1.00 1.32 C ATOM 529 OE1 GLN A 35 -2.221 1.670 -6.051 1.00 2.07 O ATOM 530 NE2 GLN A 35 -4.247 0.825 -5.576 1.00 1.84 N ATOM 0 H GLN A 35 -6.360 3.096 -1.961 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.600 3.097 -1.340 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -4.854 1.468 -2.826 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.017 2.735 -4.025 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.364 2.839 -3.788 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.575 1.202 -3.200 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -4.980 0.685 -4.881 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -4.367 0.466 -6.523 1.00 1.84 H new ATOM 539 N ASP A 36 -3.605 5.767 -1.897 1.00 0.25 N ATOM 540 CA ASP A 36 -3.094 7.051 -2.375 1.00 0.29 C ATOM 541 C ASP A 36 -2.414 7.843 -1.255 1.00 0.34 C ATOM 542 O ASP A 36 -3.018 8.734 -0.675 1.00 0.51 O ATOM 543 CB ASP A 36 -4.239 7.873 -2.970 1.00 0.34 C ATOM 544 CG ASP A 36 -4.054 8.137 -4.451 1.00 0.53 C ATOM 545 OD1 ASP A 36 -3.996 7.160 -5.227 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.967 9.322 -4.837 1.00 0.83 O ATOM 0 H ASP A 36 -3.854 5.751 -0.908 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.346 6.849 -3.141 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.180 7.346 -2.813 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.313 8.823 -2.441 1.00 0.34 H new ATOM 551 N ASN A 37 -1.146 7.560 -0.982 1.00 0.29 N ATOM 552 CA ASN A 37 -0.423 8.258 0.083 1.00 0.34 C ATOM 553 C ASN A 37 0.257 9.527 -0.426 1.00 0.48 C ATOM 554 O ASN A 37 1.349 9.882 0.020 1.00 0.58 O ATOM 555 CB ASN A 37 0.616 7.327 0.713 1.00 0.34 C ATOM 556 CG ASN A 37 1.366 7.959 1.874 1.00 0.67 C ATOM 557 OD1 ASN A 37 2.552 7.698 2.071 1.00 1.41 O ATOM 558 ND2 ASN A 37 0.681 8.784 2.660 1.00 1.45 N ATOM 0 H ASN A 37 -0.597 6.858 -1.477 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.154 8.552 0.836 1.00 0.34 H new ATOM 0 HB2 ASN A 37 0.119 6.422 1.061 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.332 7.024 -0.051 1.00 0.34 H new ATOM 0 HD21 ASN A 37 1.138 9.225 3.458 1.00 1.45 H new ATOM 0 HD22 ASN A 37 -0.302 8.976 2.465 1.00 1.45 H new ATOM 565 N VAL A 38 -0.394 10.206 -1.357 1.00 0.54 N ATOM 566 CA VAL A 38 0.132 11.451 -1.906 1.00 0.71 C ATOM 567 C VAL A 38 -0.355 12.650 -1.092 1.00 0.76 C ATOM 568 O VAL A 38 -0.829 13.642 -1.646 1.00 1.43 O ATOM 569 CB VAL A 38 -0.281 11.638 -3.377 1.00 0.94 C ATOM 570 CG1 VAL A 38 0.514 12.764 -4.018 1.00 1.55 C ATOM 571 CG2 VAL A 38 -0.102 10.342 -4.151 1.00 1.64 C ATOM 0 H VAL A 38 -1.290 9.917 -1.751 1.00 0.54 H new ATOM 0 HA VAL A 38 1.219 11.391 -1.852 1.00 0.71 H new ATOM 0 HB VAL A 38 -1.336 11.909 -3.406 1.00 0.94 H new ATOM 0 HG11 VAL A 38 0.207 12.880 -5.057 1.00 1.55 H new ATOM 0 HG12 VAL A 38 0.328 13.693 -3.479 1.00 1.55 H new ATOM 0 HG13 VAL A 38 1.577 12.527 -3.978 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -0.399 10.494 -5.189 1.00 1.64 H new ATOM 0 HG22 VAL A 38 0.944 10.038 -4.114 1.00 1.64 H new ATOM 0 HG23 VAL A 38 -0.722 9.564 -3.706 1.00 1.64 H new ATOM 581 N ASP A 39 -0.240 12.544 0.229 1.00 0.68 N ATOM 582 CA ASP A 39 -0.661 13.609 1.135 1.00 0.69 C ATOM 583 C ASP A 39 -0.116 13.347 2.527 1.00 0.71 C ATOM 584 O ASP A 39 0.488 14.214 3.160 1.00 1.42 O ATOM 585 CB ASP A 39 -2.186 13.707 1.168 1.00 0.74 C ATOM 586 CG ASP A 39 -2.674 14.927 1.924 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.380 16.056 1.482 1.00 1.35 O ATOM 588 OD2 ASP A 39 -3.348 14.752 2.960 1.00 2.06 O ATOM 0 H ASP A 39 0.144 11.724 0.699 1.00 0.68 H new ATOM 0 HA ASP A 39 -0.264 14.558 0.774 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.567 13.740 0.147 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.594 12.809 1.632 1.00 0.74 H new ATOM 593 N SER A 40 -0.351 12.133 2.979 1.00 0.43 N ATOM 594 CA SER A 40 0.126 11.652 4.273 1.00 0.32 C ATOM 595 C SER A 40 -0.656 12.196 5.469 1.00 0.26 C ATOM 596 O SER A 40 -0.399 11.791 6.603 1.00 0.31 O ATOM 597 CB SER A 40 1.614 11.972 4.439 1.00 0.41 C ATOM 598 OG SER A 40 2.367 11.471 3.350 1.00 1.39 O ATOM 0 H SER A 40 -0.885 11.438 2.457 1.00 0.43 H new ATOM 0 HA SER A 40 -0.035 10.574 4.267 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.751 13.051 4.514 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.981 11.538 5.369 1.00 0.41 H new ATOM 0 HG SER A 40 3.314 11.689 3.479 1.00 1.39 H new ATOM 604 N THR A 41 -1.602 13.099 5.243 1.00 0.25 N ATOM 605 CA THR A 41 -2.375 13.649 6.355 1.00 0.26 C ATOM 606 C THR A 41 -3.870 13.387 6.204 1.00 0.24 C ATOM 607 O THR A 41 -4.507 12.848 7.110 1.00 0.27 O ATOM 608 CB THR A 41 -2.129 15.162 6.526 1.00 0.37 C ATOM 609 OG1 THR A 41 -2.981 15.684 7.553 1.00 1.39 O ATOM 610 CG2 THR A 41 -2.375 15.916 5.228 1.00 1.35 C ATOM 0 H THR A 41 -1.851 13.461 4.322 1.00 0.25 H new ATOM 0 HA THR A 41 -2.027 13.132 7.249 1.00 0.26 H new ATOM 0 HB THR A 41 -1.085 15.300 6.808 1.00 0.37 H new ATOM 0 HG1 THR A 41 -2.818 16.645 7.657 1.00 1.39 H new ATOM 0 HG21 THR A 41 -2.192 16.979 5.385 1.00 1.35 H new ATOM 0 HG22 THR A 41 -1.702 15.542 4.457 1.00 1.35 H new ATOM 0 HG23 THR A 41 -3.407 15.768 4.911 1.00 1.35 H new ATOM 618 N LEU A 42 -4.426 13.767 5.065 1.00 0.29 N ATOM 619 CA LEU A 42 -5.847 13.575 4.813 1.00 0.32 C ATOM 620 C LEU A 42 -6.114 12.239 4.155 1.00 0.26 C ATOM 621 O LEU A 42 -7.207 11.697 4.279 1.00 0.29 O ATOM 622 CB LEU A 42 -6.392 14.712 3.944 1.00 0.46 C ATOM 623 CG LEU A 42 -6.360 16.096 4.594 1.00 0.95 C ATOM 624 CD1 LEU A 42 -6.905 17.148 3.640 1.00 1.83 C ATOM 625 CD2 LEU A 42 -7.151 16.092 5.893 1.00 1.60 C ATOM 0 H LEU A 42 -3.917 14.210 4.300 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.361 13.585 5.774 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -5.818 14.749 3.018 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.421 14.479 3.671 1.00 0.46 H new ATOM 0 HG LEU A 42 -5.324 16.345 4.822 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -6.874 18.126 4.121 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -6.297 17.169 2.735 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -7.935 16.904 3.379 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -7.118 17.085 6.342 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.187 15.821 5.688 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -6.716 15.367 6.581 1.00 1.60 H new ATOM 637 N VAL A 43 -5.130 11.708 3.444 1.00 0.25 N ATOM 638 CA VAL A 43 -5.313 10.430 2.783 1.00 0.27 C ATOM 639 C VAL A 43 -4.837 9.278 3.652 1.00 0.24 C ATOM 640 O VAL A 43 -5.603 8.361 3.948 1.00 0.29 O ATOM 641 CB VAL A 43 -4.610 10.369 1.431 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.223 9.249 0.623 1.00 0.53 C ATOM 643 CG2 VAL A 43 -4.720 11.697 0.698 1.00 0.49 C ATOM 0 H VAL A 43 -4.213 12.135 3.313 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.385 10.331 2.615 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.548 10.174 1.578 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.732 9.190 -0.348 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -5.094 8.305 1.153 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.286 9.442 0.481 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.210 11.626 -0.263 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -5.771 11.936 0.534 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.258 12.482 1.296 1.00 0.49 H new ATOM 653 N LEU A 44 -3.553 9.324 4.025 1.00 0.20 N ATOM 654 CA LEU A 44 -2.928 8.301 4.878 1.00 0.22 C ATOM 655 C LEU A 44 -3.924 7.686 5.864 1.00 0.25 C ATOM 656 O LEU A 44 -3.839 6.503 6.184 1.00 0.38 O ATOM 657 CB LEU A 44 -1.753 8.900 5.649 1.00 0.23 C ATOM 658 CG LEU A 44 -1.158 8.000 6.733 1.00 0.37 C ATOM 659 CD1 LEU A 44 -0.550 6.751 6.116 1.00 1.13 C ATOM 660 CD2 LEU A 44 -0.116 8.759 7.543 1.00 1.29 C ATOM 0 H LEU A 44 -2.916 10.070 3.745 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.574 7.508 4.220 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.966 9.156 4.939 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -2.080 9.831 6.112 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.960 7.694 7.405 1.00 0.37 H new ATOM 0 HD11 LEU A 44 -0.132 6.123 6.903 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -1.321 6.197 5.581 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.240 7.036 5.421 1.00 1.13 H new ATOM 0 HD21 LEU A 44 0.297 8.104 8.310 1.00 1.29 H new ATOM 0 HD22 LEU A 44 0.684 9.095 6.883 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -0.582 9.623 8.017 1.00 1.29 H new ATOM 672 N LEU A 45 -4.859 8.504 6.345 1.00 0.22 N ATOM 673 CA LEU A 45 -5.884 8.028 7.267 1.00 0.27 C ATOM 674 C LEU A 45 -6.824 7.090 6.536 1.00 0.25 C ATOM 675 O LEU A 45 -6.957 5.928 6.914 1.00 0.29 O ATOM 676 CB LEU A 45 -6.646 9.203 7.876 1.00 0.32 C ATOM 677 CG LEU A 45 -5.771 10.266 8.544 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.635 11.343 9.181 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.857 9.628 9.581 1.00 0.37 C ATOM 0 H LEU A 45 -4.926 9.495 6.112 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.409 7.484 8.083 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.235 9.679 7.093 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.349 8.817 8.614 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.150 10.733 7.780 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.996 12.091 9.651 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -7.247 11.819 8.415 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.282 10.893 9.934 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.242 10.398 10.046 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.460 9.135 10.344 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -4.214 8.893 9.096 1.00 0.37 H new ATOM 691 N TYR A 46 -7.481 7.579 5.494 1.00 0.28 N ATOM 692 CA TYR A 46 -8.343 6.708 4.703 1.00 0.27 C ATOM 693 C TYR A 46 -7.487 5.630 4.027 1.00 0.23 C ATOM 694 O TYR A 46 -8.000 4.639 3.512 1.00 0.24 O ATOM 695 CB TYR A 46 -9.145 7.524 3.688 1.00 0.30 C ATOM 696 CG TYR A 46 -10.045 8.548 4.346 1.00 0.39 C ATOM 697 CD1 TYR A 46 -9.566 9.811 4.653 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.364 8.251 4.677 1.00 0.73 C ATOM 699 CE1 TYR A 46 -10.369 10.754 5.266 1.00 0.69 C ATOM 700 CE2 TYR A 46 -12.173 9.187 5.293 1.00 0.81 C ATOM 701 CZ TYR A 46 -11.672 10.437 5.583 1.00 0.63 C ATOM 702 OH TYR A 46 -12.473 11.370 6.198 1.00 0.76 O ATOM 0 H TYR A 46 -7.438 8.549 5.181 1.00 0.28 H new ATOM 0 HA TYR A 46 -9.065 6.214 5.353 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.458 8.031 3.011 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.750 6.850 3.082 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -8.545 10.064 4.408 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.762 7.273 4.449 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -9.977 11.734 5.495 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -13.193 8.940 5.546 1.00 0.81 H new ATOM 0 HH TYR A 46 -12.825 11.992 5.527 1.00 0.76 H new ATOM 712 N GLN A 47 -6.173 5.865 4.014 1.00 0.23 N ATOM 713 CA GLN A 47 -5.204 4.932 3.493 1.00 0.22 C ATOM 714 C GLN A 47 -4.716 4.025 4.613 1.00 0.23 C ATOM 715 O GLN A 47 -4.038 3.040 4.365 1.00 0.23 O ATOM 716 CB GLN A 47 -4.062 5.700 2.830 1.00 0.32 C ATOM 717 CG GLN A 47 -2.718 4.984 2.743 1.00 0.32 C ATOM 718 CD GLN A 47 -1.555 5.945 2.704 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.696 7.084 2.277 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.391 5.485 3.151 1.00 1.11 N ATOM 0 H GLN A 47 -5.759 6.725 4.373 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.659 4.297 2.732 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.372 5.967 1.820 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.917 6.633 3.375 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -2.608 4.319 3.600 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.700 4.359 1.850 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.320 4.528 3.498 1.00 1.11 H new ATOM 0 HE22 GLN A 47 0.431 6.089 3.147 1.00 1.11 H new ATOM 729 N GLN A 48 -5.070 4.338 5.874 1.00 0.27 N ATOM 730 CA GLN A 48 -4.709 3.444 6.987 1.00 0.30 C ATOM 731 C GLN A 48 -5.163 2.054 6.550 1.00 0.26 C ATOM 732 O GLN A 48 -4.602 1.020 6.916 1.00 0.28 O ATOM 733 CB GLN A 48 -5.397 3.870 8.292 1.00 0.35 C ATOM 734 CG GLN A 48 -6.881 3.534 8.355 1.00 0.35 C ATOM 735 CD GLN A 48 -7.576 4.201 9.527 1.00 0.61 C ATOM 736 OE1 GLN A 48 -6.971 4.431 10.574 1.00 1.28 O ATOM 737 NE2 GLN A 48 -8.854 4.517 9.355 1.00 1.42 N ATOM 0 H GLN A 48 -5.588 5.175 6.141 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.639 3.472 7.195 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.891 3.389 9.130 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -5.274 4.945 8.420 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -7.361 3.845 7.427 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -7.003 2.454 8.431 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -9.316 4.308 8.470 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -9.373 4.969 10.108 1.00 1.42 H new ATOM 746 N GLN A 49 -6.223 2.107 5.743 1.00 0.23 N ATOM 747 CA GLN A 49 -6.783 0.981 5.068 1.00 0.21 C ATOM 748 C GLN A 49 -5.739 0.424 4.105 1.00 0.20 C ATOM 749 O GLN A 49 -5.338 -0.735 4.198 1.00 0.25 O ATOM 750 CB GLN A 49 -7.994 1.466 4.262 1.00 0.22 C ATOM 751 CG GLN A 49 -9.038 2.248 5.048 1.00 0.30 C ATOM 752 CD GLN A 49 -9.151 1.832 6.505 1.00 0.49 C ATOM 753 OE1 GLN A 49 -9.322 2.672 7.389 1.00 1.19 O ATOM 754 NE2 GLN A 49 -9.088 0.531 6.762 1.00 1.37 N ATOM 0 H GLN A 49 -6.719 2.977 5.547 1.00 0.23 H new ATOM 0 HA GLN A 49 -7.081 0.211 5.779 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.636 2.092 3.445 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.478 0.600 3.811 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.794 3.309 5.001 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -10.009 2.123 4.568 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -8.945 -0.133 6.001 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -9.183 0.195 7.721 1.00 1.37 H new ATOM 763 N GLN A 50 -5.307 1.283 3.174 1.00 0.19 N ATOM 764 CA GLN A 50 -4.323 0.894 2.164 1.00 0.25 C ATOM 765 C GLN A 50 -2.876 1.205 2.530 1.00 0.36 C ATOM 766 O GLN A 50 -2.507 2.356 2.712 1.00 0.49 O ATOM 767 CB GLN A 50 -4.660 1.526 0.834 1.00 0.24 C ATOM 768 CG GLN A 50 -6.089 1.248 0.483 1.00 0.21 C ATOM 769 CD GLN A 50 -6.342 -0.198 0.097 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.663 -1.111 0.566 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.326 -0.412 -0.769 1.00 1.06 N ATOM 0 H GLN A 50 -5.624 2.250 3.101 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.388 -0.192 2.103 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.491 2.602 0.880 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.003 1.133 0.058 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.721 1.506 1.333 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.385 1.895 -0.343 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -7.865 0.374 -1.133 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -7.543 -1.362 -1.070 1.00 1.06 H new ATOM 780 N PRO A 51 -2.008 0.181 2.587 1.00 0.64 N ATOM 781 CA PRO A 51 -0.591 0.389 2.887 1.00 0.78 C ATOM 782 C PRO A 51 0.098 1.244 1.815 1.00 0.62 C ATOM 783 O PRO A 51 1.247 1.649 1.982 1.00 1.00 O ATOM 784 CB PRO A 51 -0.006 -1.028 2.905 1.00 1.17 C ATOM 785 CG PRO A 51 -0.983 -1.865 2.152 1.00 1.36 C ATOM 786 CD PRO A 51 -2.329 -1.239 2.375 1.00 0.98 C ATOM 0 HA PRO A 51 -0.446 0.925 3.825 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.978 -1.054 2.436 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.118 -1.390 3.926 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -0.737 -1.891 1.091 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -0.969 -2.895 2.508 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.986 -1.380 1.516 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -2.836 -1.671 3.238 1.00 0.98 H new ATOM 794 N MET A 52 -0.614 1.497 0.706 1.00 0.64 N ATOM 795 CA MET A 52 -0.097 2.302 -0.393 1.00 0.66 C ATOM 796 C MET A 52 0.992 1.546 -1.141 1.00 1.24 C ATOM 797 O MET A 52 1.906 2.136 -1.714 1.00 1.58 O ATOM 798 CB MET A 52 0.409 3.660 0.111 1.00 0.58 C ATOM 799 CG MET A 52 1.004 4.532 -0.981 1.00 1.32 C ATOM 800 SD MET A 52 2.795 4.698 -0.846 1.00 1.97 S ATOM 801 CE MET A 52 3.149 5.706 -2.282 1.00 2.59 C ATOM 0 H MET A 52 -1.560 1.147 0.554 1.00 0.64 H new ATOM 0 HA MET A 52 -0.912 2.496 -1.091 1.00 0.66 H new ATOM 0 HB2 MET A 52 -0.417 4.194 0.581 1.00 0.58 H new ATOM 0 HB3 MET A 52 1.161 3.494 0.882 1.00 0.58 H new ATOM 0 HG2 MET A 52 0.755 4.108 -1.954 1.00 1.32 H new ATOM 0 HG3 MET A 52 0.548 5.521 -0.939 1.00 1.32 H new ATOM 0 HE1 MET A 52 4.221 5.896 -2.338 1.00 2.59 H new ATOM 0 HE2 MET A 52 2.826 5.183 -3.182 1.00 2.59 H new ATOM 0 HE3 MET A 52 2.616 6.653 -2.202 1.00 2.59 H new ATOM 811 N ASN A 53 0.873 0.224 -1.130 1.00 1.77 N ATOM 812 CA ASN A 53 1.820 -0.641 -1.814 1.00 2.52 C ATOM 813 C ASN A 53 1.101 -1.554 -2.813 1.00 3.10 C ATOM 814 O ASN A 53 1.726 -2.414 -3.434 1.00 3.75 O ATOM 815 CB ASN A 53 2.596 -1.485 -0.800 1.00 3.01 C ATOM 816 CG ASN A 53 3.529 -2.486 -1.458 1.00 3.63 C ATOM 817 OD1 ASN A 53 3.736 -3.585 -0.946 1.00 4.06 O ATOM 818 ND2 ASN A 53 4.106 -2.107 -2.594 1.00 4.20 N ATOM 0 H ASN A 53 0.123 -0.273 -0.650 1.00 1.77 H new ATOM 0 HA ASN A 53 2.520 -0.011 -2.363 1.00 2.52 H new ATOM 0 HB2 ASN A 53 3.175 -0.826 -0.153 1.00 3.01 H new ATOM 0 HB3 ASN A 53 1.891 -2.018 -0.162 1.00 3.01 H new ATOM 0 HD21 ASN A 53 4.748 -2.737 -3.075 1.00 4.20 H new ATOM 0 HD22 ASN A 53 3.907 -1.186 -2.985 1.00 4.20 H new ATOM 825 N GLU A 54 -0.217 -1.365 -2.966 1.00 2.97 N ATOM 826 CA GLU A 54 -1.005 -2.177 -3.891 1.00 3.64 C ATOM 827 C GLU A 54 -1.068 -3.628 -3.427 1.00 4.34 C ATOM 828 O GLU A 54 -0.176 -4.411 -3.816 1.00 4.73 O ATOM 829 CB GLU A 54 -0.421 -2.109 -5.306 1.00 4.33 C ATOM 830 CG GLU A 54 -0.416 -0.710 -5.896 1.00 4.86 C ATOM 831 CD GLU A 54 0.204 -0.665 -7.279 1.00 5.45 C ATOM 832 OE1 GLU A 54 -0.489 -1.031 -8.252 1.00 5.67 O ATOM 833 OE2 GLU A 54 1.380 -0.260 -7.389 1.00 5.91 O ATOM 834 OXT GLU A 54 -2.009 -3.970 -2.682 1.00 4.86 O ATOM 0 H GLU A 54 -0.754 -0.659 -2.462 1.00 2.97 H new ATOM 0 HA GLU A 54 -2.017 -1.772 -3.907 1.00 3.64 H new ATOM 0 HB2 GLU A 54 0.600 -2.490 -5.287 1.00 4.33 H new ATOM 0 HB3 GLU A 54 -0.995 -2.767 -5.959 1.00 4.33 H new ATOM 0 HG2 GLU A 54 -1.439 -0.337 -5.948 1.00 4.86 H new ATOM 0 HG3 GLU A 54 0.134 -0.042 -5.233 1.00 4.86 H new TER 841 GLU A 54