USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=11 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= 0.767 K(o=-3.9,f=-5.8) USER MOD Set 1.2: A 49 GLN : amide:sc= -4.65! C(o=-3.9!,f=-7.8!) USER MOD Set 2.1: A 37 ASN : amide:sc= -2.28! C(o=-4.9!,f=-7.8!) USER MOD Set 2.2: A 47 GLN : amide:sc= -2.65 K(o=-4.9,f=-12!) USER MOD Set 3.1: A 5 SER OG : rot 180:sc= -0.269 USER MOD Set 3.2: A 25 THR OG1 : rot -40:sc= 1.11 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.635 (180deg=-0.907) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 44:sc= -0.175 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -111:sc= -0.138 (180deg=-1.11) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) 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= -1.4 K(o=-1.4,f=-4.8!) USER MOD Single : A 40 SER OG : rot 2:sc= 0.573 USER MOD Single : A 41 THR OG1 : rot 65:sc= 0.00867 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.268 USER MOD Single : A 50 GLN : amide:sc= -1.75 K(o=-1.8,f=-6.4!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -1.44 K(o=-1.4,f=-0.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.721 25.149 -3.811 1.00 4.61 N ATOM 2 CA ALA A 1 -3.938 23.821 -3.180 1.00 3.83 C ATOM 3 C ALA A 1 -4.730 23.955 -1.885 1.00 3.08 C ATOM 4 O ALA A 1 -4.341 24.696 -0.983 1.00 3.38 O ATOM 5 CB ALA A 1 -2.605 23.140 -2.916 1.00 4.18 C ATOM 0 H1 ALA A 1 -3.180 25.031 -4.691 1.00 4.61 H new ATOM 0 H2 ALA A 1 -4.640 25.586 -4.026 1.00 4.61 H new ATOM 0 H3 ALA A 1 -3.191 25.761 -3.158 1.00 4.61 H new ATOM 0 HA ALA A 1 -4.517 23.207 -3.869 1.00 3.83 H new ATOM 0 HB1 ALA A 1 -2.778 22.168 -2.454 1.00 4.18 H new ATOM 0 HB2 ALA A 1 -2.073 23.004 -3.858 1.00 4.18 H new ATOM 0 HB3 ALA A 1 -2.007 23.759 -2.247 1.00 4.18 H new ATOM 13 N VAL A 2 -5.843 23.231 -1.800 1.00 2.44 N ATOM 14 CA VAL A 2 -6.691 23.273 -0.614 1.00 1.95 C ATOM 15 C VAL A 2 -7.340 21.919 -0.354 1.00 1.93 C ATOM 16 O VAL A 2 -7.423 21.071 -1.242 1.00 2.54 O ATOM 17 CB VAL A 2 -7.786 24.350 -0.748 1.00 1.96 C ATOM 18 CG1 VAL A 2 -8.557 24.167 -2.045 1.00 2.56 C ATOM 19 CG2 VAL A 2 -8.733 24.335 0.447 1.00 2.46 C ATOM 0 H VAL A 2 -6.177 22.610 -2.537 1.00 2.44 H new ATOM 0 HA VAL A 2 -6.049 23.526 0.230 1.00 1.95 H new ATOM 0 HB VAL A 2 -7.295 25.323 -0.768 1.00 1.96 H new ATOM 0 HG11 VAL A 2 -9.326 24.936 -2.123 1.00 2.56 H new ATOM 0 HG12 VAL A 2 -7.873 24.251 -2.890 1.00 2.56 H new ATOM 0 HG13 VAL A 2 -9.026 23.183 -2.054 1.00 2.56 H new ATOM 0 HG21 VAL A 2 -9.492 25.107 0.319 1.00 2.46 H new ATOM 0 HG22 VAL A 2 -9.215 23.360 0.517 1.00 2.46 H new ATOM 0 HG23 VAL A 2 -8.170 24.528 1.360 1.00 2.46 H new ATOM 29 N ALA A 3 -7.796 21.729 0.877 1.00 1.62 N ATOM 30 CA ALA A 3 -8.446 20.486 1.271 1.00 1.59 C ATOM 31 C ALA A 3 -9.745 20.764 2.021 1.00 1.61 C ATOM 32 O ALA A 3 -9.778 21.586 2.935 1.00 1.94 O ATOM 33 CB ALA A 3 -7.508 19.648 2.127 1.00 1.81 C ATOM 0 H ALA A 3 -7.727 22.422 1.622 1.00 1.62 H new ATOM 0 HA ALA A 3 -8.689 19.927 0.367 1.00 1.59 H new ATOM 0 HB1 ALA A 3 -8.007 18.722 2.414 1.00 1.81 H new ATOM 0 HB2 ALA A 3 -6.608 19.414 1.558 1.00 1.81 H new ATOM 0 HB3 ALA A 3 -7.236 20.207 3.023 1.00 1.81 H new ATOM 39 N GLU A 4 -10.812 20.070 1.632 1.00 1.33 N ATOM 40 CA GLU A 4 -12.109 20.256 2.269 1.00 1.44 C ATOM 41 C GLU A 4 -12.696 18.930 2.742 1.00 1.34 C ATOM 42 O GLU A 4 -12.843 18.700 3.943 1.00 1.59 O ATOM 43 CB GLU A 4 -13.082 20.938 1.307 1.00 1.45 C ATOM 44 CG GLU A 4 -12.644 22.328 0.876 1.00 1.73 C ATOM 45 CD GLU A 4 -12.540 23.295 2.040 1.00 2.12 C ATOM 46 OE1 GLU A 4 -11.493 23.291 2.722 1.00 2.68 O ATOM 47 OE2 GLU A 4 -13.499 24.061 2.264 1.00 2.38 O ATOM 0 H GLU A 4 -10.803 19.378 0.883 1.00 1.33 H new ATOM 0 HA GLU A 4 -11.958 20.892 3.142 1.00 1.44 H new ATOM 0 HB2 GLU A 4 -13.201 20.314 0.422 1.00 1.45 H new ATOM 0 HB3 GLU A 4 -14.061 21.006 1.782 1.00 1.45 H new ATOM 0 HG2 GLU A 4 -11.677 22.262 0.376 1.00 1.73 H new ATOM 0 HG3 GLU A 4 -13.354 22.718 0.147 1.00 1.73 H new ATOM 54 N SER A 5 -13.032 18.057 1.795 1.00 1.06 N ATOM 55 CA SER A 5 -13.613 16.761 2.128 1.00 1.02 C ATOM 56 C SER A 5 -12.903 15.623 1.399 1.00 0.85 C ATOM 57 O SER A 5 -12.546 15.746 0.227 1.00 1.21 O ATOM 58 CB SER A 5 -15.106 16.749 1.787 1.00 1.13 C ATOM 59 OG SER A 5 -15.798 17.759 2.501 1.00 1.80 O ATOM 0 H SER A 5 -12.912 18.223 0.796 1.00 1.06 H new ATOM 0 HA SER A 5 -13.484 16.605 3.199 1.00 1.02 H new ATOM 0 HB2 SER A 5 -15.239 16.900 0.716 1.00 1.13 H new ATOM 0 HB3 SER A 5 -15.530 15.774 2.027 1.00 1.13 H new ATOM 0 HG SER A 5 -16.749 17.733 2.266 1.00 1.80 H new ATOM 65 N VAL A 6 -12.696 14.522 2.111 1.00 0.45 N ATOM 66 CA VAL A 6 -12.032 13.341 1.549 1.00 0.31 C ATOM 67 C VAL A 6 -12.535 12.072 2.239 1.00 0.33 C ATOM 68 O VAL A 6 -12.131 11.770 3.361 1.00 0.55 O ATOM 69 CB VAL A 6 -10.492 13.407 1.675 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.840 13.032 0.354 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.012 14.780 2.137 1.00 1.06 C ATOM 0 H VAL A 6 -12.979 14.417 3.085 1.00 0.45 H new ATOM 0 HA VAL A 6 -12.280 13.320 0.488 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.195 12.688 2.438 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.756 13.082 0.456 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -10.132 12.018 0.079 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.164 13.726 -0.422 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -8.925 14.779 2.211 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.326 15.536 1.418 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.442 15.006 3.113 1.00 1.06 H new ATOM 81 N ILE A 7 -13.418 11.331 1.569 1.00 0.27 N ATOM 82 CA ILE A 7 -13.986 10.116 2.150 1.00 0.39 C ATOM 83 C ILE A 7 -14.412 9.112 1.082 1.00 0.46 C ATOM 84 O ILE A 7 -15.606 8.907 0.861 1.00 0.96 O ATOM 85 CB ILE A 7 -15.200 10.436 3.052 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.004 11.614 2.491 1.00 1.30 C ATOM 87 CG2 ILE A 7 -14.743 10.733 4.473 1.00 1.34 C ATOM 88 CD1 ILE A 7 -16.682 11.319 1.170 1.00 1.92 C ATOM 0 H ILE A 7 -13.753 11.549 0.631 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.194 9.670 2.752 1.00 0.39 H new ATOM 0 HB ILE A 7 -15.849 9.560 3.070 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -16.761 11.905 3.220 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -15.339 12.468 2.364 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.610 10.956 5.095 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -14.221 9.865 4.876 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.070 11.591 4.467 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -17.231 12.200 0.838 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -15.930 11.058 0.425 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -17.374 10.486 1.294 1.00 1.92 H new ATOM 100 N GLY A 8 -13.447 8.478 0.425 1.00 0.32 N ATOM 101 CA GLY A 8 -13.789 7.510 -0.600 1.00 0.59 C ATOM 102 C GLY A 8 -12.963 6.239 -0.534 1.00 0.39 C ATOM 103 O GLY A 8 -11.758 6.247 -0.775 1.00 0.45 O ATOM 0 H GLY A 8 -12.448 8.614 0.580 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -14.844 7.253 -0.508 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.657 7.969 -1.580 1.00 0.59 H new ATOM 107 N LYS A 9 -13.646 5.142 -0.233 1.00 0.38 N ATOM 108 CA LYS A 9 -13.062 3.826 -0.118 1.00 0.33 C ATOM 109 C LYS A 9 -13.959 2.854 -0.864 1.00 0.38 C ATOM 110 O LYS A 9 -15.135 3.144 -1.086 1.00 0.47 O ATOM 111 CB LYS A 9 -13.007 3.408 1.358 1.00 0.47 C ATOM 112 CG LYS A 9 -11.653 3.584 2.019 1.00 0.90 C ATOM 113 CD LYS A 9 -11.270 5.052 2.141 1.00 0.62 C ATOM 114 CE LYS A 9 -12.308 5.830 2.930 1.00 1.13 C ATOM 115 NZ LYS A 9 -12.581 5.204 4.252 1.00 1.60 N ATOM 0 H LYS A 9 -14.651 5.151 -0.058 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.053 3.827 -0.529 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.745 3.988 1.913 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -13.300 2.361 1.436 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.670 3.129 3.010 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -10.895 3.057 1.440 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.300 5.137 2.630 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.165 5.486 1.147 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.961 6.853 3.077 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -13.233 5.886 2.357 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -13.118 5.868 4.846 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -13.135 4.334 4.117 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -11.681 4.972 4.719 1.00 1.60 H new ATOM 129 N ARG A 10 -13.430 1.711 -1.254 1.00 0.41 N ATOM 130 CA ARG A 10 -14.259 0.726 -1.928 1.00 0.57 C ATOM 131 C ARG A 10 -14.937 -0.189 -0.912 1.00 0.63 C ATOM 132 O ARG A 10 -15.747 -1.049 -1.252 1.00 0.82 O ATOM 133 CB ARG A 10 -13.437 -0.084 -2.902 1.00 0.61 C ATOM 134 CG ARG A 10 -14.027 -0.163 -4.303 1.00 1.08 C ATOM 135 CD ARG A 10 -14.175 1.213 -4.934 1.00 1.40 C ATOM 136 NE ARG A 10 -14.852 1.144 -6.226 1.00 2.08 N ATOM 137 CZ ARG A 10 -15.397 2.197 -6.829 1.00 2.76 C ATOM 138 NH1 ARG A 10 -15.343 3.393 -6.259 1.00 3.07 N ATOM 139 NH2 ARG A 10 -15.999 2.052 -8.003 1.00 3.63 N ATOM 0 H ARG A 10 -12.455 1.443 -1.121 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.032 1.254 -2.487 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.438 0.348 -2.965 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -13.323 -1.095 -2.511 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -13.388 -0.784 -4.931 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -15.002 -0.649 -4.260 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -14.737 1.863 -4.263 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -13.190 1.662 -5.063 1.00 1.40 H new ATOM 0 HE ARG A 10 -14.910 0.238 -6.692 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -14.883 3.507 -5.356 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -15.762 4.199 -6.724 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -16.044 1.133 -8.443 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -16.417 2.860 -8.465 1.00 3.63 H new ATOM 153 N VAL A 11 -14.570 0.028 0.333 1.00 0.56 N ATOM 154 CA VAL A 11 -15.096 -0.704 1.477 1.00 0.69 C ATOM 155 C VAL A 11 -15.162 0.237 2.679 1.00 0.70 C ATOM 156 O VAL A 11 -15.260 1.453 2.514 1.00 0.76 O ATOM 157 CB VAL A 11 -14.227 -1.931 1.828 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.105 -3.074 2.325 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.388 -2.388 0.645 1.00 1.06 C ATOM 0 H VAL A 11 -13.881 0.735 0.589 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.090 -1.069 1.219 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.542 -1.633 2.621 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.480 -3.933 2.569 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.648 -2.755 3.215 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -15.816 -3.352 1.547 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -12.792 -3.253 0.935 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.043 -2.659 -0.183 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.727 -1.579 0.334 1.00 1.06 H new ATOM 169 N GLY A 12 -15.106 -0.318 3.880 1.00 0.78 N ATOM 170 CA GLY A 12 -15.157 0.504 5.074 1.00 0.98 C ATOM 171 C GLY A 12 -13.778 0.794 5.630 1.00 0.78 C ATOM 172 O GLY A 12 -12.777 0.292 5.120 1.00 1.06 O ATOM 0 H GLY A 12 -15.026 -1.320 4.051 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.659 1.444 4.845 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.755 0.001 5.834 1.00 0.98 H new ATOM 176 N ASP A 13 -13.723 1.611 6.677 1.00 0.82 N ATOM 177 CA ASP A 13 -12.455 1.958 7.306 1.00 0.83 C ATOM 178 C ASP A 13 -12.192 1.058 8.506 1.00 0.82 C ATOM 179 O ASP A 13 -11.500 1.442 9.448 1.00 1.06 O ATOM 180 CB ASP A 13 -12.460 3.423 7.745 1.00 1.20 C ATOM 181 CG ASP A 13 -13.524 3.711 8.787 1.00 1.80 C ATOM 182 OD1 ASP A 13 -13.269 3.454 9.982 1.00 2.26 O ATOM 183 OD2 ASP A 13 -14.614 4.189 8.406 1.00 2.47 O ATOM 0 H ASP A 13 -14.540 2.044 7.107 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.659 1.812 6.575 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -11.481 3.682 8.148 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -12.625 4.059 6.876 1.00 1.20 H new ATOM 188 N ASP A 14 -12.755 -0.146 8.464 1.00 0.89 N ATOM 189 CA ASP A 14 -12.593 -1.107 9.543 1.00 1.16 C ATOM 190 C ASP A 14 -11.342 -1.961 9.336 1.00 0.89 C ATOM 191 O ASP A 14 -10.255 -1.592 9.778 1.00 1.09 O ATOM 192 CB ASP A 14 -13.839 -1.991 9.644 1.00 1.77 C ATOM 193 CG ASP A 14 -15.040 -1.241 10.184 1.00 2.51 C ATOM 194 OD1 ASP A 14 -15.227 -1.228 11.419 1.00 2.64 O ATOM 195 OD2 ASP A 14 -15.796 -0.667 9.372 1.00 3.29 O ATOM 0 H ASP A 14 -13.330 -0.478 7.689 1.00 0.89 H new ATOM 0 HA ASP A 14 -12.470 -0.560 10.478 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -14.078 -2.391 8.659 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -13.625 -2.842 10.291 1.00 1.77 H new ATOM 200 N GLY A 15 -11.498 -3.101 8.666 1.00 0.88 N ATOM 201 CA GLY A 15 -10.367 -3.973 8.421 1.00 1.20 C ATOM 202 C GLY A 15 -10.534 -4.784 7.152 1.00 1.08 C ATOM 203 O GLY A 15 -10.140 -5.949 7.096 1.00 1.44 O ATOM 0 H GLY A 15 -12.386 -3.433 8.290 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -9.458 -3.375 8.351 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -10.241 -4.648 9.268 1.00 1.20 H new ATOM 207 N LYS A 16 -11.117 -4.168 6.130 1.00 0.67 N ATOM 208 CA LYS A 16 -11.340 -4.847 4.860 1.00 0.55 C ATOM 209 C LYS A 16 -11.608 -3.842 3.748 1.00 0.43 C ATOM 210 O LYS A 16 -12.706 -3.784 3.203 1.00 0.44 O ATOM 211 CB LYS A 16 -12.516 -5.819 4.981 1.00 0.64 C ATOM 212 CG LYS A 16 -12.795 -6.604 3.709 1.00 1.62 C ATOM 213 CD LYS A 16 -13.904 -7.623 3.919 1.00 1.99 C ATOM 214 CE LYS A 16 -14.253 -8.342 2.624 1.00 2.62 C ATOM 215 NZ LYS A 16 -15.320 -9.361 2.827 1.00 3.40 N ATOM 0 H LYS A 16 -11.443 -3.202 6.156 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.439 -5.406 4.609 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -12.315 -6.519 5.792 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -13.411 -5.260 5.256 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -13.076 -5.918 2.910 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -11.887 -7.113 3.387 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -13.593 -8.351 4.668 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -14.790 -7.123 4.309 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -14.582 -7.615 1.882 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -13.361 -8.824 2.224 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -15.530 -9.829 1.922 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -14.997 -10.069 3.516 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -16.180 -8.897 3.184 1.00 3.40 H new ATOM 229 N THR A 17 -10.593 -3.056 3.417 1.00 0.36 N ATOM 230 CA THR A 17 -10.710 -2.059 2.363 1.00 0.27 C ATOM 231 C THR A 17 -10.388 -2.660 1.008 1.00 0.26 C ATOM 232 O THR A 17 -9.990 -3.821 0.913 1.00 0.33 O ATOM 233 CB THR A 17 -9.774 -0.873 2.606 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.059 0.161 1.666 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.310 -1.290 2.495 1.00 0.32 C ATOM 0 H THR A 17 -9.677 -3.090 3.865 1.00 0.36 H new ATOM 0 HA THR A 17 -11.742 -1.709 2.375 1.00 0.27 H new ATOM 0 HB THR A 17 -9.942 -0.506 3.618 1.00 0.26 H new ATOM 0 HG1 THR A 17 -11.029 0.275 1.589 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.671 -0.425 2.673 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.094 -2.060 3.236 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.118 -1.684 1.497 1.00 0.32 H new ATOM 243 N ILE A 18 -10.556 -1.866 -0.042 1.00 0.22 N ATOM 244 CA ILE A 18 -10.298 -2.357 -1.378 1.00 0.26 C ATOM 245 C ILE A 18 -9.795 -1.276 -2.337 1.00 0.19 C ATOM 246 O ILE A 18 -8.867 -1.534 -3.102 1.00 0.20 O ATOM 247 CB ILE A 18 -11.561 -3.062 -1.937 1.00 0.40 C ATOM 248 CG1 ILE A 18 -11.705 -4.447 -1.305 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.541 -3.187 -3.461 1.00 0.46 C ATOM 250 CD1 ILE A 18 -12.930 -5.198 -1.777 1.00 1.17 C ATOM 0 H ILE A 18 -10.865 -0.895 0.009 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.486 -3.080 -1.300 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.417 -2.440 -1.677 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -10.817 -5.036 -1.533 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -11.748 -4.341 -0.221 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.449 -3.688 -3.797 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.488 -2.194 -3.907 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -10.671 -3.769 -3.767 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -12.970 -6.172 -1.289 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -13.825 -4.629 -1.525 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -12.879 -5.335 -2.857 1.00 1.17 H new ATOM 262 N GLU A 19 -10.376 -0.075 -2.327 1.00 0.17 N ATOM 263 CA GLU A 19 -9.903 0.926 -3.279 1.00 0.15 C ATOM 264 C GLU A 19 -10.075 2.374 -2.839 1.00 0.17 C ATOM 265 O GLU A 19 -10.897 2.711 -1.988 1.00 0.29 O ATOM 266 CB GLU A 19 -10.551 0.719 -4.649 1.00 0.23 C ATOM 267 CG GLU A 19 -9.643 0.022 -5.647 1.00 0.78 C ATOM 268 CD GLU A 19 -10.248 -0.043 -7.037 1.00 1.29 C ATOM 269 OE1 GLU A 19 -10.028 0.901 -7.825 1.00 1.92 O ATOM 270 OE2 GLU A 19 -10.940 -1.038 -7.337 1.00 1.76 O ATOM 0 H GLU A 19 -11.132 0.217 -1.708 1.00 0.17 H new ATOM 0 HA GLU A 19 -8.827 0.764 -3.336 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -11.462 0.133 -4.527 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -10.847 1.687 -5.053 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -8.689 0.547 -5.694 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -9.433 -0.989 -5.298 1.00 0.78 H new ATOM 277 N TYR A 20 -9.264 3.205 -3.486 1.00 0.13 N ATOM 278 CA TYR A 20 -9.189 4.652 -3.251 1.00 0.13 C ATOM 279 C TYR A 20 -10.166 5.514 -4.065 1.00 0.13 C ATOM 280 O TYR A 20 -10.421 5.271 -5.241 1.00 0.17 O ATOM 281 CB TYR A 20 -7.755 5.131 -3.515 1.00 0.14 C ATOM 282 CG TYR A 20 -7.167 4.766 -4.887 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.952 4.111 -5.828 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.848 5.055 -5.240 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.452 3.761 -7.068 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.343 4.708 -6.480 1.00 0.47 C ATOM 287 CZ TYR A 20 -6.053 4.141 -7.369 1.00 0.31 C ATOM 288 OH TYR A 20 -5.649 3.717 -8.623 1.00 0.38 O ATOM 0 H TYR A 20 -8.620 2.886 -4.210 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.487 4.788 -2.211 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.729 6.215 -3.407 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.107 4.718 -2.742 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.976 3.870 -5.585 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.209 5.560 -4.531 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -8.058 3.231 -7.789 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.309 4.927 -6.701 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.721 3.991 -8.778 1.00 0.38 H new ATOM 298 N LEU A 21 -10.706 6.538 -3.393 1.00 0.13 N ATOM 299 CA LEU A 21 -11.611 7.501 -4.001 1.00 0.15 C ATOM 300 C LEU A 21 -11.504 8.840 -3.257 1.00 0.18 C ATOM 301 O LEU A 21 -11.838 8.921 -2.078 1.00 0.25 O ATOM 302 CB LEU A 21 -13.055 6.989 -3.967 1.00 0.20 C ATOM 303 CG LEU A 21 -13.687 6.711 -5.334 1.00 0.80 C ATOM 304 CD1 LEU A 21 -13.719 7.978 -6.175 1.00 1.67 C ATOM 305 CD2 LEU A 21 -12.934 5.608 -6.063 1.00 1.26 C ATOM 0 H LEU A 21 -10.521 6.716 -2.406 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.328 7.641 -5.044 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.083 6.071 -3.380 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.670 7.721 -3.444 1.00 0.20 H new ATOM 0 HG LEU A 21 -14.712 6.376 -5.173 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.171 7.761 -7.143 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -14.306 8.740 -5.663 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -12.702 8.342 -6.323 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -13.401 5.428 -7.031 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -11.897 5.911 -6.210 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -12.964 4.694 -5.470 1.00 1.26 H new ATOM 317 N VAL A 22 -11.013 9.884 -3.922 1.00 0.18 N ATOM 318 CA VAL A 22 -10.902 11.193 -3.277 1.00 0.23 C ATOM 319 C VAL A 22 -12.059 12.075 -3.746 1.00 0.27 C ATOM 320 O VAL A 22 -12.259 12.261 -4.945 1.00 0.51 O ATOM 321 CB VAL A 22 -9.527 11.883 -3.554 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.626 13.409 -3.626 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.530 11.498 -2.480 1.00 0.55 C ATOM 0 H VAL A 22 -10.691 9.853 -4.889 1.00 0.18 H new ATOM 0 HA VAL A 22 -10.957 11.048 -2.198 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.194 11.532 -4.531 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.639 13.829 -3.820 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.306 13.692 -4.430 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -10.004 13.794 -2.679 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.574 11.983 -2.680 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -8.902 11.817 -1.507 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.395 10.416 -2.480 1.00 0.55 H new ATOM 333 N LYS A 23 -12.814 12.613 -2.803 1.00 0.37 N ATOM 334 CA LYS A 23 -13.942 13.464 -3.144 1.00 0.43 C ATOM 335 C LYS A 23 -13.936 14.730 -2.304 1.00 0.50 C ATOM 336 O LYS A 23 -14.262 14.701 -1.117 1.00 0.69 O ATOM 337 CB LYS A 23 -15.254 12.709 -2.938 1.00 0.52 C ATOM 338 CG LYS A 23 -15.258 11.318 -3.552 1.00 0.58 C ATOM 339 CD LYS A 23 -15.394 11.374 -5.063 1.00 1.00 C ATOM 340 CE LYS A 23 -16.733 11.969 -5.473 1.00 1.90 C ATOM 341 NZ LYS A 23 -17.026 11.742 -6.915 1.00 1.88 N ATOM 0 H LYS A 23 -12.668 12.477 -1.803 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.852 13.744 -4.193 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.452 12.626 -1.869 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.069 13.290 -3.369 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -14.336 10.801 -3.288 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -16.080 10.737 -3.133 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -14.584 11.971 -5.482 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -15.297 10.370 -5.477 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -17.526 11.529 -4.868 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -16.732 13.039 -5.267 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -16.985 12.648 -7.424 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -16.322 11.089 -7.314 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.976 11.331 -7.016 1.00 1.88 H new ATOM 355 N TRP A 24 -13.558 15.835 -2.932 1.00 0.52 N ATOM 356 CA TRP A 24 -13.517 17.123 -2.258 1.00 0.60 C ATOM 357 C TRP A 24 -14.872 17.431 -1.627 1.00 0.73 C ATOM 358 O TRP A 24 -15.737 16.558 -1.550 1.00 1.03 O ATOM 359 CB TRP A 24 -13.122 18.206 -3.261 1.00 0.74 C ATOM 360 CG TRP A 24 -11.690 18.095 -3.656 1.00 0.73 C ATOM 361 CD1 TRP A 24 -11.178 18.031 -4.919 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.582 18.002 -2.764 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.809 17.921 -4.863 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.422 17.897 -3.548 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.463 18.003 -1.373 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -8.155 17.791 -2.984 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.210 17.896 -0.817 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.072 17.792 -1.617 1.00 0.98 C ATOM 0 H TRP A 24 -13.274 15.864 -3.911 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.775 17.095 -1.460 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.751 18.128 -4.148 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -13.305 19.189 -2.826 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.761 18.062 -5.827 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -9.184 17.866 -5.667 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.338 18.086 -0.746 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.271 17.711 -3.600 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.105 17.892 0.258 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.103 17.710 -1.147 1.00 0.98 H new ATOM 379 N THR A 25 -15.072 18.668 -1.188 1.00 0.85 N ATOM 380 CA THR A 25 -16.337 19.051 -0.575 1.00 0.99 C ATOM 381 C THR A 25 -17.335 19.556 -1.618 1.00 1.38 C ATOM 382 O THR A 25 -18.282 20.271 -1.289 1.00 1.76 O ATOM 383 CB THR A 25 -16.135 20.129 0.504 1.00 1.31 C ATOM 384 OG1 THR A 25 -17.380 20.402 1.161 1.00 1.51 O ATOM 385 CG2 THR A 25 -15.588 21.409 -0.106 1.00 1.62 C ATOM 0 H THR A 25 -14.381 19.416 -1.244 1.00 0.85 H new ATOM 0 HA THR A 25 -16.742 18.154 -0.106 1.00 0.99 H new ATOM 0 HB THR A 25 -15.414 19.755 1.231 1.00 1.31 H new ATOM 0 HG1 THR A 25 -18.103 20.412 0.500 1.00 1.51 H new ATOM 0 HG21 THR A 25 -15.454 22.156 0.676 1.00 1.62 H new ATOM 0 HG22 THR A 25 -14.629 21.205 -0.581 1.00 1.62 H new ATOM 0 HG23 THR A 25 -16.289 21.786 -0.851 1.00 1.62 H new ATOM 393 N ASP A 26 -17.114 19.180 -2.876 1.00 1.65 N ATOM 394 CA ASP A 26 -17.996 19.571 -3.969 1.00 2.18 C ATOM 395 C ASP A 26 -18.378 18.353 -4.819 1.00 2.41 C ATOM 396 O ASP A 26 -19.039 18.493 -5.848 1.00 2.73 O ATOM 397 CB ASP A 26 -17.317 20.626 -4.845 1.00 2.58 C ATOM 398 CG ASP A 26 -16.998 21.896 -4.079 1.00 3.19 C ATOM 399 OD1 ASP A 26 -15.939 21.941 -3.420 1.00 3.77 O ATOM 400 OD2 ASP A 26 -17.807 22.845 -4.142 1.00 3.41 O ATOM 0 H ASP A 26 -16.325 18.601 -3.163 1.00 1.65 H new ATOM 0 HA ASP A 26 -18.904 19.995 -3.541 1.00 2.18 H new ATOM 0 HB2 ASP A 26 -16.397 20.213 -5.258 1.00 2.58 H new ATOM 0 HB3 ASP A 26 -17.965 20.866 -5.688 1.00 2.58 H new ATOM 405 N MET A 27 -17.959 17.161 -4.385 1.00 2.55 N ATOM 406 CA MET A 27 -18.261 15.928 -5.105 1.00 2.83 C ATOM 407 C MET A 27 -17.967 16.070 -6.596 1.00 1.99 C ATOM 408 O MET A 27 -18.855 16.395 -7.384 1.00 2.63 O ATOM 409 CB MET A 27 -19.725 15.539 -4.894 1.00 4.09 C ATOM 410 CG MET A 27 -20.070 15.244 -3.443 1.00 4.82 C ATOM 411 SD MET A 27 -19.093 13.891 -2.757 1.00 6.12 S ATOM 412 CE MET A 27 -19.706 13.848 -1.074 1.00 6.83 C ATOM 0 H MET A 27 -17.409 17.027 -3.537 1.00 2.55 H new ATOM 0 HA MET A 27 -17.619 15.142 -4.707 1.00 2.83 H new ATOM 0 HB2 MET A 27 -20.363 16.346 -5.254 1.00 4.09 H new ATOM 0 HB3 MET A 27 -19.950 14.661 -5.499 1.00 4.09 H new ATOM 0 HG2 MET A 27 -19.910 16.142 -2.846 1.00 4.82 H new ATOM 0 HG3 MET A 27 -21.129 14.996 -3.369 1.00 4.82 H new ATOM 0 HE1 MET A 27 -19.196 13.059 -0.521 1.00 6.83 H new ATOM 0 HE2 MET A 27 -19.518 14.808 -0.594 1.00 6.83 H new ATOM 0 HE3 MET A 27 -20.778 13.650 -1.082 1.00 6.83 H new ATOM 422 N SER A 28 -16.715 15.827 -6.977 1.00 1.25 N ATOM 423 CA SER A 28 -16.314 15.926 -8.376 1.00 1.16 C ATOM 424 C SER A 28 -15.165 14.972 -8.708 1.00 0.90 C ATOM 425 O SER A 28 -14.502 15.131 -9.733 1.00 1.27 O ATOM 426 CB SER A 28 -15.905 17.361 -8.709 1.00 1.81 C ATOM 427 OG SER A 28 -14.768 17.755 -7.959 1.00 2.22 O ATOM 0 H SER A 28 -15.965 15.561 -6.339 1.00 1.25 H new ATOM 0 HA SER A 28 -17.174 15.640 -8.982 1.00 1.16 H new ATOM 0 HB2 SER A 28 -15.688 17.443 -9.774 1.00 1.81 H new ATOM 0 HB3 SER A 28 -16.734 18.037 -8.500 1.00 1.81 H new ATOM 0 HG SER A 28 -14.526 18.676 -8.192 1.00 2.22 H new ATOM 433 N ASP A 29 -14.929 13.985 -7.843 1.00 0.58 N ATOM 434 CA ASP A 29 -13.856 13.018 -8.064 1.00 0.43 C ATOM 435 C ASP A 29 -12.549 13.723 -8.406 1.00 0.38 C ATOM 436 O ASP A 29 -12.316 14.103 -9.553 1.00 0.52 O ATOM 437 CB ASP A 29 -14.229 12.056 -9.193 1.00 0.61 C ATOM 438 CG ASP A 29 -13.163 11.006 -9.434 1.00 1.33 C ATOM 439 OD1 ASP A 29 -12.237 11.272 -10.230 1.00 2.22 O ATOM 440 OD2 ASP A 29 -13.255 9.918 -8.828 1.00 1.36 O ATOM 0 H ASP A 29 -15.464 13.835 -6.987 1.00 0.58 H new ATOM 0 HA ASP A 29 -13.719 12.454 -7.141 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.171 11.564 -8.951 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -14.391 12.622 -10.110 1.00 0.61 H new ATOM 445 N ALA A 30 -11.694 13.888 -7.406 1.00 0.32 N ATOM 446 CA ALA A 30 -10.412 14.542 -7.608 1.00 0.35 C ATOM 447 C ALA A 30 -9.357 13.532 -8.003 1.00 0.37 C ATOM 448 O ALA A 30 -8.976 13.418 -9.168 1.00 0.71 O ATOM 449 CB ALA A 30 -9.997 15.294 -6.353 1.00 0.40 C ATOM 0 H ALA A 30 -11.866 13.578 -6.449 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.514 15.262 -8.420 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.035 15.778 -6.520 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.747 16.049 -6.116 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.911 14.595 -5.521 1.00 0.40 H new ATOM 455 N THR A 31 -8.902 12.814 -7.013 1.00 0.31 N ATOM 456 CA THR A 31 -7.904 11.770 -7.197 1.00 0.29 C ATOM 457 C THR A 31 -8.351 10.504 -6.454 1.00 0.20 C ATOM 458 O THR A 31 -9.382 9.930 -6.804 1.00 0.19 O ATOM 459 CB THR A 31 -6.505 12.238 -6.736 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.189 13.501 -7.339 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.439 11.220 -7.113 1.00 1.25 C ATOM 0 H THR A 31 -9.208 12.929 -6.047 1.00 0.31 H new ATOM 0 HA THR A 31 -7.820 11.542 -8.260 1.00 0.29 H new ATOM 0 HB THR A 31 -6.523 12.341 -5.651 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.302 13.793 -7.042 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.464 11.573 -6.777 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.663 10.265 -6.637 1.00 1.25 H new ATOM 0 HG23 THR A 31 -5.425 11.091 -8.195 1.00 1.25 H new ATOM 469 N TRP A 32 -7.609 10.056 -5.436 1.00 0.18 N ATOM 470 CA TRP A 32 -8.009 8.877 -4.683 1.00 0.16 C ATOM 471 C TRP A 32 -7.458 8.928 -3.258 1.00 0.21 C ATOM 472 O TRP A 32 -6.394 9.502 -3.024 1.00 0.29 O ATOM 473 CB TRP A 32 -7.520 7.618 -5.371 1.00 0.17 C ATOM 474 CG TRP A 32 -7.366 7.746 -6.860 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.208 7.963 -7.550 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.408 7.671 -7.839 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.467 8.028 -8.898 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.810 7.851 -9.101 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.789 7.468 -7.771 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.545 7.835 -10.283 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.519 7.452 -8.945 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.897 7.634 -10.186 1.00 0.44 C ATOM 0 H TRP A 32 -6.741 10.489 -5.122 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.098 8.862 -4.638 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.560 7.333 -4.942 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.217 6.808 -5.158 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.231 8.068 -7.102 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.772 8.183 -9.629 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.277 7.326 -6.818 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -8.067 7.976 -11.241 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.587 7.296 -8.904 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.495 7.616 -11.085 1.00 0.44 H new ATOM 493 N GLU A 33 -8.177 8.330 -2.306 1.00 0.20 N ATOM 494 CA GLU A 33 -7.725 8.324 -0.917 1.00 0.26 C ATOM 495 C GLU A 33 -6.934 7.032 -0.588 1.00 0.26 C ATOM 496 O GLU A 33 -5.704 7.041 -0.653 1.00 0.30 O ATOM 497 CB GLU A 33 -8.898 8.557 0.040 1.00 0.30 C ATOM 498 CG GLU A 33 -9.240 10.024 0.232 1.00 0.47 C ATOM 499 CD GLU A 33 -9.546 10.375 1.671 1.00 0.93 C ATOM 500 OE1 GLU A 33 -10.610 9.949 2.169 1.00 1.06 O ATOM 501 OE2 GLU A 33 -8.724 11.071 2.303 1.00 1.98 O ATOM 0 H GLU A 33 -9.062 7.850 -2.469 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.032 9.154 -0.777 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -9.776 8.034 -0.340 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -8.659 8.118 1.009 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.407 10.634 -0.116 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.100 10.275 -0.389 1.00 0.47 H new ATOM 508 N PRO A 34 -7.610 5.906 -0.226 1.00 0.25 N ATOM 509 CA PRO A 34 -6.969 4.619 0.083 1.00 0.28 C ATOM 510 C PRO A 34 -5.602 4.388 -0.593 1.00 0.30 C ATOM 511 O PRO A 34 -4.589 4.852 -0.088 1.00 0.60 O ATOM 512 CB PRO A 34 -8.057 3.657 -0.380 1.00 0.30 C ATOM 513 CG PRO A 34 -9.275 4.303 0.142 1.00 0.28 C ATOM 514 CD PRO A 34 -9.066 5.784 -0.033 1.00 0.24 C ATOM 0 HA PRO A 34 -6.680 4.515 1.129 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.080 3.558 -1.465 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -7.918 2.656 0.029 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.158 3.967 -0.401 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.431 4.052 1.191 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.618 6.169 -0.891 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.403 6.343 0.840 1.00 0.24 H new ATOM 522 N GLN A 35 -5.530 3.660 -1.703 1.00 0.28 N ATOM 523 CA GLN A 35 -4.247 3.430 -2.369 1.00 0.26 C ATOM 524 C GLN A 35 -3.645 4.717 -2.966 1.00 0.23 C ATOM 525 O GLN A 35 -3.272 4.738 -4.138 1.00 0.26 O ATOM 526 CB GLN A 35 -4.411 2.377 -3.466 1.00 0.40 C ATOM 527 CG GLN A 35 -3.095 1.873 -4.035 1.00 0.84 C ATOM 528 CD GLN A 35 -3.295 0.920 -5.197 1.00 1.32 C ATOM 529 OE1 GLN A 35 -3.404 -0.291 -5.010 1.00 2.07 O ATOM 530 NE2 GLN A 35 -3.341 1.466 -6.407 1.00 1.84 N ATOM 0 H GLN A 35 -6.332 3.223 -2.158 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.552 3.074 -1.608 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -4.970 1.532 -3.064 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.008 2.798 -4.275 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.496 2.722 -4.364 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.531 1.370 -3.249 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -3.246 2.476 -6.515 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -3.471 0.875 -7.228 1.00 1.84 H new ATOM 539 N ASP A 36 -3.560 5.788 -2.171 1.00 0.25 N ATOM 540 CA ASP A 36 -3.015 7.056 -2.640 1.00 0.29 C ATOM 541 C ASP A 36 -2.440 7.867 -1.477 1.00 0.34 C ATOM 542 O ASP A 36 -3.136 8.692 -0.901 1.00 0.51 O ATOM 543 CB ASP A 36 -4.101 7.868 -3.358 1.00 0.34 C ATOM 544 CG ASP A 36 -3.814 8.032 -4.838 1.00 0.53 C ATOM 545 OD1 ASP A 36 -3.993 7.051 -5.589 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.413 9.143 -5.244 1.00 0.83 O ATOM 0 H ASP A 36 -3.864 5.797 -1.197 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.209 6.840 -3.341 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.065 7.375 -3.230 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.182 8.851 -2.895 1.00 0.34 H new ATOM 551 N ASN A 37 -1.168 7.663 -1.147 1.00 0.29 N ATOM 552 CA ASN A 37 -0.541 8.391 -0.039 1.00 0.34 C ATOM 553 C ASN A 37 0.081 9.706 -0.510 1.00 0.48 C ATOM 554 O ASN A 37 1.116 10.136 -0.001 1.00 0.58 O ATOM 555 CB ASN A 37 0.521 7.517 0.634 1.00 0.34 C ATOM 556 CG ASN A 37 1.175 8.193 1.826 1.00 0.67 C ATOM 557 OD1 ASN A 37 2.222 8.827 1.698 1.00 1.41 O ATOM 558 ND2 ASN A 37 0.561 8.057 2.994 1.00 1.45 N ATOM 0 H ASN A 37 -0.552 7.005 -1.625 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.321 8.631 0.684 1.00 0.34 H new ATOM 0 HB2 ASN A 37 0.063 6.583 0.959 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.288 7.259 -0.096 1.00 0.34 H new ATOM 0 HD21 ASN A 37 0.956 8.487 3.831 1.00 1.45 H new ATOM 0 HD22 ASN A 37 -0.306 7.523 3.055 1.00 1.45 H new ATOM 565 N VAL A 38 -0.555 10.342 -1.483 1.00 0.54 N ATOM 566 CA VAL A 38 -0.071 11.611 -2.017 1.00 0.71 C ATOM 567 C VAL A 38 -0.511 12.787 -1.140 1.00 0.76 C ATOM 568 O VAL A 38 -1.142 13.729 -1.612 1.00 1.43 O ATOM 569 CB VAL A 38 -0.558 11.830 -3.467 1.00 0.94 C ATOM 570 CG1 VAL A 38 -2.078 11.896 -3.528 1.00 1.55 C ATOM 571 CG2 VAL A 38 0.065 13.085 -4.064 1.00 1.64 C ATOM 0 H VAL A 38 -1.410 10.000 -1.921 1.00 0.54 H new ATOM 0 HA VAL A 38 1.018 11.564 -2.017 1.00 0.71 H new ATOM 0 HB VAL A 38 -0.236 10.976 -4.063 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -2.394 12.051 -4.560 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -2.498 10.962 -3.156 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -2.431 12.723 -2.912 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -0.293 13.218 -5.085 1.00 1.64 H new ATOM 0 HG22 VAL A 38 -0.216 13.951 -3.465 1.00 1.64 H new ATOM 0 HG23 VAL A 38 1.150 12.985 -4.070 1.00 1.64 H new ATOM 581 N ASP A 39 -0.168 12.718 0.144 1.00 0.68 N ATOM 582 CA ASP A 39 -0.516 13.771 1.099 1.00 0.69 C ATOM 583 C ASP A 39 -0.067 13.387 2.502 1.00 0.71 C ATOM 584 O ASP A 39 0.426 14.212 3.270 1.00 1.42 O ATOM 585 CB ASP A 39 -2.023 14.040 1.089 1.00 0.74 C ATOM 586 CG ASP A 39 -2.424 15.112 2.081 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.329 16.306 1.733 1.00 1.35 O ATOM 588 OD2 ASP A 39 -2.830 14.757 3.208 1.00 2.06 O ATOM 0 H ASP A 39 0.353 11.941 0.550 1.00 0.68 H new ATOM 0 HA ASP A 39 0.001 14.682 0.798 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.329 14.343 0.088 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.556 13.117 1.320 1.00 0.74 H new ATOM 593 N SER A 40 -0.266 12.121 2.810 1.00 0.43 N ATOM 594 CA SER A 40 0.116 11.535 4.094 1.00 0.32 C ATOM 595 C SER A 40 -0.553 12.208 5.294 1.00 0.26 C ATOM 596 O SER A 40 -0.157 11.968 6.434 1.00 0.31 O ATOM 597 CB SER A 40 1.636 11.572 4.266 1.00 0.41 C ATOM 598 OG SER A 40 2.110 12.901 4.392 1.00 1.39 O ATOM 0 H SER A 40 -0.703 11.456 2.172 1.00 0.43 H new ATOM 0 HA SER A 40 -0.236 10.504 4.072 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.918 10.998 5.149 1.00 0.41 H new ATOM 0 HB3 SER A 40 2.112 11.094 3.410 1.00 0.41 H new ATOM 0 HG SER A 40 1.352 13.522 4.370 1.00 1.39 H new ATOM 604 N THR A 41 -1.560 13.039 5.053 1.00 0.25 N ATOM 605 CA THR A 41 -2.253 13.709 6.150 1.00 0.26 C ATOM 606 C THR A 41 -3.736 13.386 6.155 1.00 0.24 C ATOM 607 O THR A 41 -4.236 12.733 7.069 1.00 0.27 O ATOM 608 CB THR A 41 -2.069 15.237 6.095 1.00 0.37 C ATOM 609 OG1 THR A 41 -0.675 15.567 6.090 1.00 1.39 O ATOM 610 CG2 THR A 41 -2.746 15.903 7.282 1.00 1.35 C ATOM 0 H THR A 41 -1.912 13.264 4.122 1.00 0.25 H new ATOM 0 HA THR A 41 -1.804 13.333 7.069 1.00 0.26 H new ATOM 0 HB THR A 41 -2.530 15.602 5.177 1.00 0.37 H new ATOM 0 HG1 THR A 41 -0.262 15.230 5.268 1.00 1.39 H new ATOM 0 HG21 THR A 41 -2.604 16.982 7.224 1.00 1.35 H new ATOM 0 HG22 THR A 41 -3.812 15.676 7.267 1.00 1.35 H new ATOM 0 HG23 THR A 41 -2.308 15.529 8.208 1.00 1.35 H new ATOM 618 N LEU A 42 -4.440 13.854 5.135 1.00 0.29 N ATOM 619 CA LEU A 42 -5.871 13.615 5.029 1.00 0.32 C ATOM 620 C LEU A 42 -6.152 12.301 4.320 1.00 0.26 C ATOM 621 O LEU A 42 -7.216 11.712 4.499 1.00 0.29 O ATOM 622 CB LEU A 42 -6.550 14.768 4.287 1.00 0.46 C ATOM 623 CG LEU A 42 -6.381 16.146 4.930 1.00 0.95 C ATOM 624 CD1 LEU A 42 -7.033 17.217 4.071 1.00 1.83 C ATOM 625 CD2 LEU A 42 -6.970 16.156 6.332 1.00 1.60 C ATOM 0 H LEU A 42 -4.044 14.401 4.370 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.279 13.554 6.038 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.156 14.808 3.272 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.615 14.550 4.207 1.00 0.46 H new ATOM 0 HG LEU A 42 -5.315 16.364 5.003 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -6.903 18.191 4.543 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -6.567 17.227 3.086 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -8.097 17.003 3.967 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -6.841 17.144 6.774 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.032 15.917 6.282 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -6.460 15.414 6.946 1.00 1.60 H new ATOM 637 N VAL A 43 -5.201 11.836 3.518 1.00 0.25 N ATOM 638 CA VAL A 43 -5.385 10.590 2.792 1.00 0.27 C ATOM 639 C VAL A 43 -4.864 9.400 3.583 1.00 0.24 C ATOM 640 O VAL A 43 -5.614 8.473 3.876 1.00 0.29 O ATOM 641 CB VAL A 43 -4.707 10.613 1.419 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.132 9.394 0.627 1.00 0.53 C ATOM 643 CG2 VAL A 43 -5.045 11.895 0.673 1.00 0.49 C ATOM 0 H VAL A 43 -4.306 12.298 3.357 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.460 10.484 2.647 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.626 10.587 1.553 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.650 9.409 -0.351 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -4.838 8.491 1.163 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.214 9.403 0.498 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.553 11.890 -0.300 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -6.124 11.961 0.534 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.700 12.753 1.250 1.00 0.49 H new ATOM 653 N LEU A 44 -3.569 9.428 3.921 1.00 0.20 N ATOM 654 CA LEU A 44 -2.932 8.350 4.695 1.00 0.22 C ATOM 655 C LEU A 44 -3.879 7.779 5.755 1.00 0.25 C ATOM 656 O LEU A 44 -3.767 6.614 6.127 1.00 0.38 O ATOM 657 CB LEU A 44 -1.637 8.848 5.343 1.00 0.23 C ATOM 658 CG LEU A 44 -1.117 8.022 6.527 1.00 0.37 C ATOM 659 CD1 LEU A 44 -0.785 6.604 6.088 1.00 1.13 C ATOM 660 CD2 LEU A 44 0.102 8.691 7.143 1.00 1.29 C ATOM 0 H LEU A 44 -2.937 10.189 3.670 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.690 7.544 4.002 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.860 8.880 4.579 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.794 9.872 5.681 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.902 7.969 7.282 1.00 0.37 H new ATOM 0 HD11 LEU A 44 -0.418 6.035 6.942 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -1.681 6.126 5.692 1.00 1.13 H new ATOM 0 HD13 LEU A 44 -0.017 6.633 5.315 1.00 1.13 H new ATOM 0 HD21 LEU A 44 0.460 8.094 7.982 1.00 1.29 H new ATOM 0 HD22 LEU A 44 0.889 8.773 6.394 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -0.168 9.686 7.496 1.00 1.29 H new ATOM 672 N LEU A 45 -4.787 8.611 6.258 1.00 0.22 N ATOM 673 CA LEU A 45 -5.765 8.161 7.239 1.00 0.27 C ATOM 674 C LEU A 45 -6.768 7.242 6.569 1.00 0.25 C ATOM 675 O LEU A 45 -6.970 6.114 7.014 1.00 0.29 O ATOM 676 CB LEU A 45 -6.461 9.358 7.886 1.00 0.32 C ATOM 677 CG LEU A 45 -5.520 10.376 8.534 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.310 11.532 9.129 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.665 9.705 9.597 1.00 0.37 C ATOM 0 H LEU A 45 -4.864 9.596 6.003 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.257 7.607 8.028 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.057 9.867 7.128 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.154 8.991 8.644 1.00 0.32 H new ATOM 0 HG LEU A 45 -4.860 10.776 7.764 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.623 12.245 9.585 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -6.878 12.028 8.342 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -6.995 11.152 9.887 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.001 10.442 10.049 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.309 9.278 10.366 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -4.071 8.913 9.140 1.00 0.37 H new ATOM 691 N TYR A 46 -7.399 7.713 5.504 1.00 0.28 N ATOM 692 CA TYR A 46 -8.319 6.863 4.762 1.00 0.27 C ATOM 693 C TYR A 46 -7.522 5.791 4.025 1.00 0.23 C ATOM 694 O TYR A 46 -8.069 4.794 3.564 1.00 0.24 O ATOM 695 CB TYR A 46 -9.182 7.691 3.814 1.00 0.30 C ATOM 696 CG TYR A 46 -10.119 8.627 4.547 1.00 0.39 C ATOM 697 CD1 TYR A 46 -11.325 8.172 5.060 1.00 0.73 C ATOM 698 CD2 TYR A 46 -9.800 9.967 4.717 1.00 0.59 C ATOM 699 CE1 TYR A 46 -12.185 9.024 5.724 1.00 0.81 C ATOM 700 CE2 TYR A 46 -10.654 10.826 5.380 1.00 0.69 C ATOM 701 CZ TYR A 46 -11.837 10.346 5.901 1.00 0.63 C ATOM 702 OH TYR A 46 -12.701 11.201 6.545 1.00 0.76 O ATOM 0 H TYR A 46 -7.295 8.660 5.139 1.00 0.28 H new ATOM 0 HA TYR A 46 -9.003 6.371 5.453 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.537 8.272 3.155 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.765 7.022 3.181 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -11.596 7.134 4.938 1.00 0.73 H new ATOM 0 HD2 TYR A 46 -8.868 10.344 4.324 1.00 0.59 H new ATOM 0 HE1 TYR A 46 -13.127 8.656 6.103 1.00 0.81 H new ATOM 0 HE2 TYR A 46 -10.397 11.869 5.490 1.00 0.69 H new ATOM 0 HH TYR A 46 -12.304 12.096 6.587 1.00 0.76 H new ATOM 712 N GLN A 47 -6.224 6.037 3.883 1.00 0.23 N ATOM 713 CA GLN A 47 -5.318 5.089 3.308 1.00 0.22 C ATOM 714 C GLN A 47 -4.726 4.240 4.411 1.00 0.23 C ATOM 715 O GLN A 47 -3.992 3.309 4.147 1.00 0.23 O ATOM 716 CB GLN A 47 -4.254 5.784 2.469 1.00 0.32 C ATOM 717 CG GLN A 47 -3.022 4.952 2.149 1.00 0.32 C ATOM 718 CD GLN A 47 -1.865 5.211 3.098 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.080 6.134 2.890 1.00 1.12 O ATOM 720 NE2 GLN A 47 -1.735 4.387 4.132 1.00 1.11 N ATOM 0 H GLN A 47 -5.782 6.910 4.170 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.857 4.433 2.625 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.708 6.104 1.531 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.936 6.685 2.993 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -3.285 3.895 2.186 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.702 5.165 1.129 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -2.407 3.633 4.271 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.963 4.509 4.787 1.00 1.11 H new ATOM 729 N GLN A 48 -5.059 4.531 5.679 1.00 0.27 N ATOM 730 CA GLN A 48 -4.611 3.663 6.771 1.00 0.30 C ATOM 731 C GLN A 48 -5.060 2.263 6.360 1.00 0.26 C ATOM 732 O GLN A 48 -4.447 1.244 6.680 1.00 0.28 O ATOM 733 CB GLN A 48 -5.235 4.076 8.113 1.00 0.35 C ATOM 734 CG GLN A 48 -6.699 3.680 8.269 1.00 0.35 C ATOM 735 CD GLN A 48 -7.342 4.302 9.493 1.00 0.61 C ATOM 736 OE1 GLN A 48 -6.677 4.551 10.499 1.00 1.28 O ATOM 737 NE2 GLN A 48 -8.643 4.557 9.414 1.00 1.42 N ATOM 0 H GLN A 48 -5.619 5.335 5.964 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.533 3.723 6.922 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.660 3.626 8.922 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -5.149 5.157 8.224 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -7.251 3.983 7.379 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.773 2.595 8.336 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -9.155 4.334 8.561 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -9.130 4.975 10.207 1.00 1.42 H new ATOM 746 N GLN A 49 -6.178 2.291 5.625 1.00 0.23 N ATOM 747 CA GLN A 49 -6.758 1.146 4.998 1.00 0.21 C ATOM 748 C GLN A 49 -5.750 0.565 4.013 1.00 0.20 C ATOM 749 O GLN A 49 -5.429 -0.624 4.058 1.00 0.25 O ATOM 750 CB GLN A 49 -8.020 1.590 4.236 1.00 0.22 C ATOM 751 CG GLN A 49 -9.073 2.342 5.052 1.00 0.30 C ATOM 752 CD GLN A 49 -9.049 2.025 6.540 1.00 0.49 C ATOM 753 OE1 GLN A 49 -9.171 2.921 7.375 1.00 1.19 O ATOM 754 NE2 GLN A 49 -8.928 0.746 6.877 1.00 1.37 N ATOM 0 H GLN A 49 -6.704 3.149 5.458 1.00 0.23 H new ATOM 0 HA GLN A 49 -7.021 0.394 5.743 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.713 2.225 3.405 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.489 0.705 3.805 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.924 3.413 4.917 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -10.061 2.105 4.657 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -8.829 0.035 6.153 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -8.934 0.475 7.860 1.00 1.37 H new ATOM 763 N GLN A 50 -5.254 1.424 3.118 1.00 0.19 N ATOM 764 CA GLN A 50 -4.298 0.996 2.094 1.00 0.25 C ATOM 765 C GLN A 50 -2.818 1.155 2.440 1.00 0.36 C ATOM 766 O GLN A 50 -2.387 2.152 3.005 1.00 0.49 O ATOM 767 CB GLN A 50 -4.617 1.662 0.773 1.00 0.24 C ATOM 768 CG GLN A 50 -6.038 1.382 0.384 1.00 0.21 C ATOM 769 CD GLN A 50 -6.277 -0.062 -0.032 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.587 -0.979 0.411 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.265 -0.269 -0.895 1.00 1.06 N ATOM 0 H GLN A 50 -5.497 2.414 3.082 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.434 -0.083 2.026 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.459 2.738 0.852 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -3.941 1.296 -0.000 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.691 1.624 1.223 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.318 2.040 -0.438 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -7.815 0.518 -1.239 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -7.474 -1.215 -1.213 1.00 1.06 H new ATOM 780 N PRO A 51 -1.999 0.156 2.076 1.00 0.64 N ATOM 781 CA PRO A 51 -0.562 0.216 2.304 1.00 0.78 C ATOM 782 C PRO A 51 0.126 1.098 1.260 1.00 0.62 C ATOM 783 O PRO A 51 1.345 1.268 1.280 1.00 1.00 O ATOM 784 CB PRO A 51 -0.127 -1.241 2.155 1.00 1.17 C ATOM 785 CG PRO A 51 -1.096 -1.816 1.181 1.00 1.36 C ATOM 786 CD PRO A 51 -2.401 -1.104 1.415 1.00 0.98 C ATOM 0 HA PRO A 51 -0.301 0.648 3.270 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.897 -1.315 1.789 1.00 1.17 H new ATOM 0 HB3 PRO A 51 -0.163 -1.767 3.109 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -0.751 -1.670 0.157 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.207 -2.890 1.330 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.927 -0.915 0.479 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.070 -1.691 2.044 1.00 0.98 H new ATOM 794 N MET A 52 -0.677 1.657 0.341 1.00 0.64 N ATOM 795 CA MET A 52 -0.167 2.517 -0.713 1.00 0.66 C ATOM 796 C MET A 52 0.875 1.786 -1.550 1.00 1.24 C ATOM 797 O MET A 52 1.754 2.395 -2.158 1.00 1.58 O ATOM 798 CB MET A 52 0.396 3.806 -0.118 1.00 0.58 C ATOM 799 CG MET A 52 1.018 4.732 -1.148 1.00 1.32 C ATOM 800 SD MET A 52 2.816 4.792 -1.040 1.00 1.97 S ATOM 801 CE MET A 52 3.198 5.905 -2.389 1.00 2.59 C ATOM 0 H MET A 52 -1.688 1.521 0.316 1.00 0.64 H new ATOM 0 HA MET A 52 -0.990 2.784 -1.376 1.00 0.66 H new ATOM 0 HB2 MET A 52 -0.403 4.337 0.399 1.00 0.58 H new ATOM 0 HB3 MET A 52 1.147 3.553 0.631 1.00 0.58 H new ATOM 0 HG2 MET A 52 0.730 4.403 -2.146 1.00 1.32 H new ATOM 0 HG3 MET A 52 0.617 5.737 -1.015 1.00 1.32 H new ATOM 0 HE1 MET A 52 4.277 6.043 -2.452 1.00 2.59 H new ATOM 0 HE2 MET A 52 2.831 5.482 -3.324 1.00 2.59 H new ATOM 0 HE3 MET A 52 2.718 6.868 -2.213 1.00 2.59 H new ATOM 811 N ASN A 53 0.757 0.465 -1.582 1.00 1.77 N ATOM 812 CA ASN A 53 1.667 -0.366 -2.350 1.00 2.52 C ATOM 813 C ASN A 53 0.893 -1.380 -3.197 1.00 3.10 C ATOM 814 O ASN A 53 1.489 -2.251 -3.830 1.00 3.75 O ATOM 815 CB ASN A 53 2.635 -1.093 -1.413 1.00 3.01 C ATOM 816 CG ASN A 53 3.869 -1.601 -2.132 1.00 3.63 C ATOM 817 OD1 ASN A 53 3.828 -1.912 -3.322 1.00 4.06 O ATOM 818 ND2 ASN A 53 4.980 -1.688 -1.408 1.00 4.20 N ATOM 0 H ASN A 53 0.035 -0.054 -1.081 1.00 1.77 H new ATOM 0 HA ASN A 53 2.237 0.278 -3.020 1.00 2.52 H new ATOM 0 HB2 ASN A 53 2.937 -0.417 -0.613 1.00 3.01 H new ATOM 0 HB3 ASN A 53 2.121 -1.932 -0.944 1.00 3.01 H new ATOM 0 HD21 ASN A 53 5.843 -2.023 -1.836 1.00 4.20 H new ATOM 0 HD22 ASN A 53 4.970 -1.420 -0.424 1.00 4.20 H new ATOM 825 N GLU A 54 -0.440 -1.266 -3.209 1.00 2.97 N ATOM 826 CA GLU A 54 -1.268 -2.180 -3.986 1.00 3.64 C ATOM 827 C GLU A 54 -0.949 -3.631 -3.642 1.00 4.34 C ATOM 828 O GLU A 54 -1.583 -4.172 -2.711 1.00 4.73 O ATOM 829 CB GLU A 54 -1.060 -1.940 -5.483 1.00 4.33 C ATOM 830 CG GLU A 54 -1.879 -2.866 -6.366 1.00 4.86 C ATOM 831 CD GLU A 54 -1.687 -2.584 -7.843 1.00 5.45 C ATOM 832 OE1 GLU A 54 -0.706 -3.098 -8.422 1.00 5.91 O ATOM 833 OE2 GLU A 54 -2.517 -1.852 -8.420 1.00 5.67 O ATOM 834 OXT GLU A 54 -0.070 -4.217 -4.307 1.00 4.86 O ATOM 0 H GLU A 54 -0.959 -0.556 -2.693 1.00 2.97 H new ATOM 0 HA GLU A 54 -2.311 -1.988 -3.735 1.00 3.64 H new ATOM 0 HB2 GLU A 54 -1.318 -0.907 -5.716 1.00 4.33 H new ATOM 0 HB3 GLU A 54 -0.003 -2.066 -5.720 1.00 4.33 H new ATOM 0 HG2 GLU A 54 -1.602 -3.899 -6.158 1.00 4.86 H new ATOM 0 HG3 GLU A 54 -2.934 -2.762 -6.114 1.00 4.86 H new TER 841 GLU A 54