USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 609 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 57 SER OG : rot 145:sc= 1.74 USER MOD Set 1.2: A 70 THR OG1 : rot 28:sc= 0.46 USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0397 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 11 GLN : amide:sc= 0.24 K(o=0.24,f=-5.6!) USER MOD Single : A 12 SER OG : rot -13:sc= 0.928 USER MOD Single : A 17 SER OG : rot 108:sc= 0.972 USER MOD Single : A 22 HIS : +bothHN:sc= 1.7 K(o=1.7,f=-12!) USER MOD Single : A 27 SER OG : rot 154:sc= 0.597 USER MOD Single : A 29 GLN :FLIP amide:sc=-0.00517 F(o=-1,f=-0.0052) USER MOD Single : A 33 MET CE :methyl 172:sc= 0 (180deg=-0.0972) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 147:sc= -0.303 (180deg=-1.34!) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.592! C(o=-3.8!,f=-0.59!) USER MOD Single : A 49 LYS NZ :NH3+ 159:sc= -0.101 (180deg=-0.435) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl -177:sc= -0.466 (180deg=-0.559) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -5.15! C(o=-5.2!,f=-6.5!) USER MOD Single : A 76 GLN :FLIP amide:sc= -0.146 F(o=-1.3,f=-0.15) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.363 -4.339 -6.181 1.00 1.67 N ATOM 2 CA GLY A 1 13.136 -5.710 -6.695 1.00 1.24 C ATOM 3 C GLY A 1 11.756 -5.869 -7.299 1.00 0.92 C ATOM 4 O GLY A 1 11.188 -4.898 -7.803 1.00 1.00 O ATOM 0 H1 GLY A 1 14.310 -4.015 -6.464 1.00 1.67 H new ATOM 0 H2 GLY A 1 12.645 -3.697 -6.575 1.00 1.67 H new ATOM 0 H3 GLY A 1 13.293 -4.341 -5.143 1.00 1.67 H new ATOM 0 HA2 GLY A 1 13.890 -5.945 -7.447 1.00 1.24 H new ATOM 0 HA3 GLY A 1 13.261 -6.427 -5.883 1.00 1.24 H new ATOM 10 N PRO A 2 11.185 -7.084 -7.249 1.00 0.70 N ATOM 11 CA PRO A 2 9.884 -7.381 -7.858 1.00 0.54 C ATOM 12 C PRO A 2 8.737 -6.605 -7.213 1.00 0.42 C ATOM 13 O PRO A 2 8.753 -6.321 -6.009 1.00 0.41 O ATOM 14 CB PRO A 2 9.708 -8.885 -7.630 1.00 0.73 C ATOM 15 CG PRO A 2 10.605 -9.211 -6.485 1.00 0.95 C ATOM 16 CD PRO A 2 11.766 -8.264 -6.585 1.00 0.85 C ATOM 0 HA PRO A 2 9.861 -7.092 -8.909 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.671 -9.130 -7.401 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.981 -9.453 -8.519 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.084 -9.091 -5.535 1.00 0.95 H new ATOM 0 HG3 PRO A 2 10.941 -10.247 -6.535 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.168 -8.016 -5.603 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.584 -8.690 -7.166 1.00 0.85 H new ATOM 24 N GLU A 3 7.742 -6.275 -8.023 1.00 0.42 N ATOM 25 CA GLU A 3 6.591 -5.511 -7.573 1.00 0.34 C ATOM 26 C GLU A 3 5.417 -6.451 -7.298 1.00 0.32 C ATOM 27 O GLU A 3 5.134 -7.350 -8.093 1.00 0.45 O ATOM 28 CB GLU A 3 6.217 -4.475 -8.635 1.00 0.40 C ATOM 29 CG GLU A 3 5.147 -3.490 -8.197 1.00 0.46 C ATOM 30 CD GLU A 3 4.804 -2.489 -9.282 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.719 -2.070 -10.020 1.00 1.13 O ATOM 32 OE2 GLU A 3 3.622 -2.103 -9.392 1.00 1.02 O ATOM 0 H GLU A 3 7.711 -6.530 -9.010 1.00 0.42 H new ATOM 0 HA GLU A 3 6.838 -4.990 -6.648 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.112 -3.920 -8.916 1.00 0.40 H new ATOM 0 HB3 GLU A 3 5.871 -4.996 -9.528 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.248 -4.037 -7.914 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.489 -2.957 -7.310 1.00 0.46 H new ATOM 39 N HIS A 4 4.755 -6.261 -6.164 1.00 0.26 N ATOM 40 CA HIS A 4 3.642 -7.115 -5.770 1.00 0.28 C ATOM 41 C HIS A 4 2.406 -6.272 -5.481 1.00 0.27 C ATOM 42 O HIS A 4 2.525 -5.137 -5.021 1.00 0.36 O ATOM 43 CB HIS A 4 4.003 -7.930 -4.521 1.00 0.33 C ATOM 44 CG HIS A 4 5.252 -8.751 -4.656 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.272 -10.011 -5.204 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.530 -8.481 -4.299 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.503 -10.483 -5.180 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.290 -9.573 -4.635 1.00 0.54 N ATOM 0 H HIS A 4 4.971 -5.519 -5.498 1.00 0.26 H new ATOM 0 HA HIS A 4 3.431 -7.798 -6.593 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.120 -7.248 -3.679 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.171 -8.593 -4.282 1.00 0.33 H new ATOM 0 HD1 HIS A 4 4.459 -10.505 -5.573 1.00 0.49 H new ATOM 0 HD2 HIS A 4 6.886 -7.573 -3.835 1.00 0.46 H new ATOM 0 HE1 HIS A 4 6.815 -11.451 -5.545 1.00 0.55 H new ATOM 57 N ARG A 5 1.227 -6.825 -5.746 1.00 0.30 N ATOM 58 CA ARG A 5 -0.025 -6.124 -5.475 1.00 0.33 C ATOM 59 C ARG A 5 -0.372 -6.227 -3.995 1.00 0.23 C ATOM 60 O ARG A 5 -0.116 -7.258 -3.363 1.00 0.32 O ATOM 61 CB ARG A 5 -1.177 -6.711 -6.297 1.00 0.49 C ATOM 62 CG ARG A 5 -1.020 -6.580 -7.805 1.00 0.85 C ATOM 63 CD ARG A 5 -1.021 -5.128 -8.261 1.00 0.80 C ATOM 64 NE ARG A 5 -1.203 -5.023 -9.709 1.00 1.37 N ATOM 65 CZ ARG A 5 -0.652 -4.084 -10.479 1.00 1.81 C ATOM 66 NH1 ARG A 5 0.129 -3.151 -9.951 1.00 2.17 N ATOM 67 NH2 ARG A 5 -0.893 -4.078 -11.783 1.00 2.51 N ATOM 0 H ARG A 5 1.111 -7.755 -6.148 1.00 0.30 H new ATOM 0 HA ARG A 5 0.112 -5.079 -5.755 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -1.281 -7.767 -6.048 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -2.104 -6.220 -5.999 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.089 -7.055 -8.114 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -1.830 -7.115 -8.300 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.818 -4.586 -7.752 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -0.081 -4.655 -7.976 1.00 0.80 H new ATOM 0 HE ARG A 5 -1.795 -5.719 -10.163 1.00 1.37 H new ATOM 0 HH11 ARG A 5 0.313 -3.148 -8.948 1.00 2.17 H new ATOM 0 HH12 ARG A 5 0.546 -2.437 -10.548 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -1.498 -4.790 -12.193 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -0.474 -3.362 -12.376 1.00 2.51 H new ATOM 81 N ALA A 6 -0.942 -5.162 -3.445 1.00 0.18 N ATOM 82 CA ALA A 6 -1.376 -5.163 -2.060 1.00 0.24 C ATOM 83 C ALA A 6 -2.520 -4.185 -1.854 1.00 0.21 C ATOM 84 O ALA A 6 -2.521 -3.091 -2.410 1.00 0.23 O ATOM 85 CB ALA A 6 -0.216 -4.812 -1.148 1.00 0.41 C ATOM 0 H ALA A 6 -1.113 -4.287 -3.940 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.731 -6.163 -1.812 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.554 -4.816 -0.112 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.580 -5.546 -1.273 1.00 0.41 H new ATOM 0 HB3 ALA A 6 0.161 -3.821 -1.403 1.00 0.41 H new ATOM 91 N VAL A 7 -3.498 -4.583 -1.065 1.00 0.19 N ATOM 92 CA VAL A 7 -4.609 -3.703 -0.731 1.00 0.16 C ATOM 93 C VAL A 7 -4.634 -3.431 0.771 1.00 0.16 C ATOM 94 O VAL A 7 -4.196 -4.266 1.565 1.00 0.20 O ATOM 95 CB VAL A 7 -5.967 -4.292 -1.183 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.027 -4.401 -2.697 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.214 -5.650 -0.546 1.00 0.24 C ATOM 0 H VAL A 7 -3.549 -5.509 -0.641 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.457 -2.767 -1.268 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.752 -3.613 -0.851 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -6.990 -4.817 -2.994 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -5.908 -3.411 -3.138 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.226 -5.053 -3.047 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.175 -6.040 -0.881 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.421 -6.339 -0.838 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.223 -5.547 0.539 1.00 0.24 H new ATOM 107 N GLY A 8 -5.108 -2.253 1.156 1.00 0.19 N ATOM 108 CA GLY A 8 -5.209 -1.927 2.565 1.00 0.23 C ATOM 109 C GLY A 8 -5.913 -0.609 2.813 1.00 0.20 C ATOM 110 O GLY A 8 -6.541 -0.051 1.909 1.00 0.28 O ATOM 0 H GLY A 8 -5.423 -1.520 0.520 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -5.746 -2.723 3.080 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.209 -1.886 2.997 1.00 0.23 H new ATOM 114 N ARG A 9 -5.794 -0.108 4.035 1.00 0.19 N ATOM 115 CA ARG A 9 -6.450 1.129 4.438 1.00 0.19 C ATOM 116 C ARG A 9 -5.415 2.144 4.906 1.00 0.19 C ATOM 117 O ARG A 9 -4.384 1.770 5.454 1.00 0.24 O ATOM 118 CB ARG A 9 -7.464 0.846 5.551 1.00 0.25 C ATOM 119 CG ARG A 9 -8.136 2.088 6.108 1.00 0.49 C ATOM 120 CD ARG A 9 -9.172 1.730 7.158 1.00 0.63 C ATOM 121 NE ARG A 9 -9.759 2.911 7.790 1.00 1.52 N ATOM 122 CZ ARG A 9 -11.033 2.994 8.175 1.00 2.08 C ATOM 123 NH1 ARG A 9 -11.862 1.982 7.958 1.00 2.10 N ATOM 124 NH2 ARG A 9 -11.468 4.088 8.785 1.00 3.19 N ATOM 0 H ARG A 9 -5.242 -0.546 4.773 1.00 0.19 H new ATOM 0 HA ARG A 9 -6.980 1.545 3.581 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.230 0.173 5.167 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -6.959 0.324 6.364 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.385 2.746 6.545 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -8.612 2.641 5.298 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -9.962 1.138 6.697 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -8.710 1.105 7.922 1.00 0.63 H new ATOM 0 HE ARG A 9 -9.158 3.720 7.946 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -11.526 1.137 7.496 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -12.836 2.048 8.254 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -10.829 4.864 8.959 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -12.442 4.154 9.080 1.00 3.19 H new ATOM 138 N ILE A 10 -5.691 3.417 4.674 1.00 0.17 N ATOM 139 CA ILE A 10 -4.764 4.481 5.035 1.00 0.18 C ATOM 140 C ILE A 10 -4.913 4.876 6.501 1.00 0.19 C ATOM 141 O ILE A 10 -6.022 5.144 6.970 1.00 0.22 O ATOM 142 CB ILE A 10 -4.989 5.738 4.171 1.00 0.19 C ATOM 143 CG1 ILE A 10 -5.003 5.378 2.684 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.916 6.775 4.461 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.705 4.786 2.188 1.00 0.23 C ATOM 0 H ILE A 10 -6.553 3.741 4.235 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.762 4.089 4.861 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.960 6.163 4.425 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.809 4.668 2.499 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -5.228 6.274 2.105 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -4.087 7.657 3.844 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.956 7.055 5.514 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.935 6.357 4.233 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.792 4.557 1.126 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.897 5.502 2.340 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.488 3.872 2.740 1.00 0.23 H new ATOM 157 N GLN A 11 -3.797 4.908 7.219 1.00 0.21 N ATOM 158 CA GLN A 11 -3.783 5.393 8.594 1.00 0.26 C ATOM 159 C GLN A 11 -3.449 6.873 8.622 1.00 0.26 C ATOM 160 O GLN A 11 -4.147 7.667 9.246 1.00 0.32 O ATOM 161 CB GLN A 11 -2.768 4.616 9.437 1.00 0.34 C ATOM 162 CG GLN A 11 -3.357 3.414 10.155 1.00 0.62 C ATOM 163 CD GLN A 11 -3.971 2.405 9.210 1.00 0.60 C ATOM 164 OE1 GLN A 11 -3.525 2.242 8.081 1.00 1.13 O ATOM 165 NE2 GLN A 11 -5.004 1.725 9.666 1.00 0.52 N ATOM 0 H GLN A 11 -2.888 4.603 6.871 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.775 5.239 9.019 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -1.956 4.280 8.792 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -2.331 5.289 10.174 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -2.576 2.928 10.740 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -4.117 3.754 10.859 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -5.345 1.890 10.613 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.462 1.034 9.072 1.00 0.52 H new ATOM 174 N SER A 12 -2.370 7.233 7.944 1.00 0.24 N ATOM 175 CA SER A 12 -1.949 8.622 7.831 1.00 0.26 C ATOM 176 C SER A 12 -1.017 8.786 6.641 1.00 0.24 C ATOM 177 O SER A 12 -0.303 7.849 6.272 1.00 0.31 O ATOM 178 CB SER A 12 -1.239 9.091 9.103 1.00 0.33 C ATOM 179 OG SER A 12 -2.080 8.987 10.243 1.00 0.75 O ATOM 0 H SER A 12 -1.763 6.573 7.458 1.00 0.24 H new ATOM 0 HA SER A 12 -2.840 9.233 7.688 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.340 8.495 9.259 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.918 10.126 8.980 1.00 0.33 H new ATOM 0 HG SER A 12 -3.005 8.841 9.955 1.00 0.75 H new ATOM 185 N ILE A 13 -1.029 9.970 6.048 1.00 0.28 N ATOM 186 CA ILE A 13 -0.197 10.266 4.893 1.00 0.30 C ATOM 187 C ILE A 13 1.053 11.025 5.312 1.00 0.36 C ATOM 188 O ILE A 13 1.018 11.838 6.238 1.00 0.44 O ATOM 189 CB ILE A 13 -0.973 11.105 3.854 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.216 10.353 3.395 1.00 0.47 C ATOM 191 CG2 ILE A 13 -0.096 11.451 2.657 1.00 0.49 C ATOM 192 CD1 ILE A 13 -3.089 11.157 2.463 1.00 0.77 C ATOM 0 H ILE A 13 -1.613 10.749 6.352 1.00 0.28 H new ATOM 0 HA ILE A 13 0.090 9.316 4.443 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.275 12.037 4.331 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.912 9.434 2.894 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.800 10.062 4.268 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.671 12.042 1.944 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.767 12.026 2.992 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.244 10.533 2.177 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.956 10.563 2.174 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.422 12.064 2.968 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.520 11.425 1.573 1.00 0.77 H new ATOM 204 N GLY A 14 2.153 10.737 4.641 1.00 0.44 N ATOM 205 CA GLY A 14 3.377 11.460 4.872 1.00 0.60 C ATOM 206 C GLY A 14 3.952 11.975 3.576 1.00 0.77 C ATOM 207 O GLY A 14 3.613 11.474 2.502 1.00 1.06 O ATOM 0 H GLY A 14 2.218 10.006 3.933 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.189 12.294 5.548 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.101 10.809 5.362 1.00 0.60 H new ATOM 211 N GLU A 15 4.823 12.965 3.672 1.00 0.88 N ATOM 212 CA GLU A 15 5.394 13.605 2.492 1.00 1.05 C ATOM 213 C GLU A 15 6.325 12.650 1.752 1.00 0.84 C ATOM 214 O GLU A 15 6.422 12.681 0.527 1.00 1.00 O ATOM 215 CB GLU A 15 6.167 14.867 2.881 1.00 1.34 C ATOM 216 CG GLU A 15 5.413 15.791 3.826 1.00 1.90 C ATOM 217 CD GLU A 15 4.027 16.141 3.331 1.00 2.12 C ATOM 218 OE1 GLU A 15 3.921 16.877 2.328 1.00 2.51 O ATOM 219 OE2 GLU A 15 3.039 15.669 3.925 1.00 2.50 O ATOM 0 H GLU A 15 5.154 13.347 4.558 1.00 0.88 H new ATOM 0 HA GLU A 15 4.569 13.878 1.834 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.107 14.575 3.349 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.420 15.419 1.976 1.00 1.34 H new ATOM 0 HG2 GLU A 15 5.334 15.316 4.804 1.00 1.90 H new ATOM 0 HG3 GLU A 15 5.986 16.708 3.963 1.00 1.90 H new ATOM 226 N ARG A 16 7.006 11.798 2.508 1.00 0.60 N ATOM 227 CA ARG A 16 7.981 10.878 1.929 1.00 0.53 C ATOM 228 C ARG A 16 7.531 9.437 2.117 1.00 0.38 C ATOM 229 O ARG A 16 7.928 8.548 1.364 1.00 0.41 O ATOM 230 CB ARG A 16 9.367 11.053 2.565 1.00 0.67 C ATOM 231 CG ARG A 16 9.651 12.453 3.086 1.00 0.91 C ATOM 232 CD ARG A 16 9.144 12.626 4.507 1.00 1.39 C ATOM 233 NE ARG A 16 9.135 14.025 4.925 1.00 2.20 N ATOM 234 CZ ARG A 16 9.088 14.424 6.193 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.151 13.536 7.179 1.00 3.02 N ATOM 236 NH2 ARG A 16 9.002 15.716 6.472 1.00 3.93 N ATOM 0 H ARG A 16 6.903 11.724 3.520 1.00 0.60 H new ATOM 0 HA ARG A 16 8.050 11.109 0.866 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.467 10.346 3.388 1.00 0.67 H new ATOM 0 HB3 ARG A 16 10.126 10.793 1.828 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.724 12.645 3.054 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.177 13.188 2.436 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.135 12.220 4.583 1.00 1.39 H new ATOM 0 HD3 ARG A 16 9.771 12.050 5.187 1.00 1.39 H new ATOM 0 HE ARG A 16 9.167 14.741 4.199 1.00 2.20 H new ATOM 0 HH11 ARG A 16 9.236 12.542 6.966 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.115 13.848 8.149 1.00 3.02 H new ATOM 0 HH21 ARG A 16 8.972 16.400 5.716 1.00 3.93 H new ATOM 0 HH22 ARG A 16 8.966 16.027 7.443 1.00 3.93 H new ATOM 250 N SER A 17 6.724 9.210 3.139 1.00 0.33 N ATOM 251 CA SER A 17 6.254 7.876 3.458 1.00 0.37 C ATOM 252 C SER A 17 4.983 7.952 4.278 1.00 0.39 C ATOM 253 O SER A 17 4.792 8.887 5.055 1.00 0.54 O ATOM 254 CB SER A 17 7.330 7.091 4.203 1.00 0.47 C ATOM 255 OG SER A 17 7.856 7.837 5.289 1.00 0.94 O ATOM 0 H SER A 17 6.380 9.938 3.765 1.00 0.33 H new ATOM 0 HA SER A 17 6.036 7.352 2.527 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.910 6.155 4.572 1.00 0.47 H new ATOM 0 HB3 SER A 17 8.134 6.830 3.515 1.00 0.47 H new ATOM 0 HG SER A 17 7.534 7.457 6.133 1.00 0.94 H new ATOM 261 N LEU A 18 4.129 6.964 4.118 1.00 0.35 N ATOM 262 CA LEU A 18 2.842 6.955 4.798 1.00 0.35 C ATOM 263 C LEU A 18 2.502 5.558 5.290 1.00 0.26 C ATOM 264 O LEU A 18 3.058 4.570 4.807 1.00 0.30 O ATOM 265 CB LEU A 18 1.752 7.501 3.876 1.00 0.46 C ATOM 266 CG LEU A 18 1.895 7.141 2.400 1.00 0.45 C ATOM 267 CD1 LEU A 18 1.264 5.792 2.098 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.288 8.234 1.543 1.00 0.78 C ATOM 0 H LEU A 18 4.299 6.153 3.523 1.00 0.35 H new ATOM 0 HA LEU A 18 2.904 7.605 5.671 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.787 7.137 4.228 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.735 8.587 3.967 1.00 0.46 H new ATOM 0 HG LEU A 18 2.956 7.060 2.163 1.00 0.45 H new ATOM 0 HD11 LEU A 18 1.382 5.564 1.039 1.00 1.03 H new ATOM 0 HD12 LEU A 18 1.753 5.020 2.692 1.00 1.03 H new ATOM 0 HD13 LEU A 18 0.203 5.823 2.346 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.393 7.972 0.490 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.231 8.342 1.786 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.803 9.175 1.735 1.00 0.78 H new ATOM 280 N ILE A 19 1.594 5.481 6.250 1.00 0.20 N ATOM 281 CA ILE A 19 1.285 4.218 6.895 1.00 0.19 C ATOM 282 C ILE A 19 -0.028 3.650 6.381 1.00 0.17 C ATOM 283 O ILE A 19 -1.045 4.348 6.327 1.00 0.19 O ATOM 284 CB ILE A 19 1.204 4.358 8.427 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.321 5.273 8.944 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.298 2.981 9.074 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.281 5.498 10.440 1.00 0.56 C ATOM 0 H ILE A 19 1.060 6.277 6.598 1.00 0.20 H new ATOM 0 HA ILE A 19 2.100 3.537 6.649 1.00 0.19 H new ATOM 0 HB ILE A 19 0.248 4.809 8.691 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.285 4.841 8.676 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.252 6.236 8.439 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.240 3.083 10.158 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.475 2.358 8.724 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.246 2.516 8.803 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.101 6.155 10.731 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.332 5.959 10.713 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.381 4.542 10.954 1.00 0.56 H new ATOM 299 N ILE A 20 0.011 2.380 6.014 1.00 0.15 N ATOM 300 CA ILE A 20 -1.141 1.691 5.466 1.00 0.15 C ATOM 301 C ILE A 20 -1.325 0.339 6.143 1.00 0.15 C ATOM 302 O ILE A 20 -0.425 -0.510 6.128 1.00 0.16 O ATOM 303 CB ILE A 20 -0.992 1.467 3.943 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.895 2.805 3.210 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.158 0.651 3.399 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.617 2.665 1.728 1.00 0.21 C ATOM 0 H ILE A 20 0.845 1.798 6.089 1.00 0.15 H new ATOM 0 HA ILE A 20 -2.011 2.321 5.649 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.072 0.908 3.772 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.827 3.353 3.346 1.00 0.20 H new ATOM 0 HG13 ILE A 20 -0.105 3.403 3.665 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.032 0.506 2.326 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.186 -0.319 3.895 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.092 1.181 3.586 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.561 3.654 1.273 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.330 2.145 1.583 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.419 2.095 1.260 1.00 0.21 H new ATOM 318 N ALA A 21 -2.479 0.150 6.758 1.00 0.17 N ATOM 319 CA ALA A 21 -2.857 -1.153 7.270 1.00 0.18 C ATOM 320 C ALA A 21 -3.211 -2.059 6.109 1.00 0.17 C ATOM 321 O ALA A 21 -4.350 -2.076 5.636 1.00 0.20 O ATOM 322 CB ALA A 21 -4.025 -1.051 8.235 1.00 0.22 C ATOM 0 H ALA A 21 -3.170 0.884 6.915 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.014 -1.571 7.820 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.283 -2.045 8.600 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.747 -0.416 9.076 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.884 -0.619 7.722 1.00 0.22 H new ATOM 328 N HIS A 22 -2.219 -2.772 5.622 1.00 0.17 N ATOM 329 CA HIS A 22 -2.407 -3.652 4.489 1.00 0.19 C ATOM 330 C HIS A 22 -2.931 -4.998 4.946 1.00 0.21 C ATOM 331 O HIS A 22 -2.708 -5.407 6.090 1.00 0.21 O ATOM 332 CB HIS A 22 -1.098 -3.833 3.710 1.00 0.22 C ATOM 333 CG HIS A 22 0.040 -4.387 4.521 1.00 0.21 C ATOM 334 ND1 HIS A 22 0.136 -5.714 4.885 1.00 0.24 N ATOM 335 CD2 HIS A 22 1.143 -3.785 5.025 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.244 -5.906 5.571 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.874 -4.752 5.673 1.00 0.27 N ATOM 0 H HIS A 22 -1.270 -2.759 5.995 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.140 -3.194 3.825 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.282 -4.497 2.865 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -0.799 -2.869 3.299 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.547 -6.437 4.658 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.400 -2.740 4.935 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.579 -6.848 5.980 1.00 0.27 H new ATOM 0 HE2 HIS A 22 2.760 -4.601 6.155 1.00 0.27 H new ATOM 346 N GLU A 23 -3.624 -5.672 4.045 1.00 0.26 N ATOM 347 CA GLU A 23 -4.101 -7.027 4.286 1.00 0.31 C ATOM 348 C GLU A 23 -2.925 -7.979 4.458 1.00 0.33 C ATOM 349 O GLU A 23 -1.769 -7.553 4.543 1.00 0.32 O ATOM 350 CB GLU A 23 -4.970 -7.485 3.114 1.00 0.42 C ATOM 351 CG GLU A 23 -6.147 -6.570 2.849 1.00 1.27 C ATOM 352 CD GLU A 23 -7.277 -6.748 3.840 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.057 -6.556 5.050 1.00 3.05 O ATOM 354 OE2 GLU A 23 -8.405 -7.068 3.406 1.00 2.23 O ATOM 0 H GLU A 23 -3.872 -5.299 3.129 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.694 -7.033 5.200 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -4.355 -7.544 2.216 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.338 -8.491 3.315 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -5.807 -5.535 2.878 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -6.523 -6.755 1.843 1.00 1.27 H new ATOM 361 N ALA A 24 -3.220 -9.265 4.489 1.00 0.41 N ATOM 362 CA ALA A 24 -2.187 -10.273 4.683 1.00 0.49 C ATOM 363 C ALA A 24 -1.170 -10.233 3.552 1.00 0.67 C ATOM 364 O ALA A 24 0.032 -10.274 3.782 1.00 1.50 O ATOM 365 CB ALA A 24 -2.804 -11.657 4.810 1.00 0.56 C ATOM 0 H ALA A 24 -4.163 -9.639 4.383 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.664 -10.048 5.612 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.015 -12.395 4.954 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.480 -11.677 5.665 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.360 -11.892 3.902 1.00 0.56 H new ATOM 371 N ILE A 25 -1.672 -10.115 2.337 1.00 0.48 N ATOM 372 CA ILE A 25 -0.829 -10.044 1.145 1.00 0.48 C ATOM 373 C ILE A 25 -0.196 -11.400 0.836 1.00 0.58 C ATOM 374 O ILE A 25 0.899 -11.718 1.314 1.00 0.63 O ATOM 375 CB ILE A 25 0.290 -8.979 1.273 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.304 -7.613 1.614 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.098 -8.894 -0.015 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.738 -6.526 1.769 1.00 0.58 C ATOM 0 H ILE A 25 -2.672 -10.065 2.142 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.487 -9.751 0.327 1.00 0.48 H new ATOM 0 HB ILE A 25 0.955 -9.280 2.082 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -1.006 -7.325 0.831 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.874 -7.694 2.539 1.00 0.35 H new ATOM 0 HG21 ILE A 25 1.879 -8.141 0.094 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.554 -9.862 -0.223 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.441 -8.618 -0.839 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.247 -5.583 2.011 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.426 -6.793 2.571 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.292 -6.418 0.837 1.00 0.58 H new ATOM 390 N PRO A 26 -0.881 -12.224 0.031 1.00 0.66 N ATOM 391 CA PRO A 26 -0.358 -13.521 -0.398 1.00 0.77 C ATOM 392 C PRO A 26 0.858 -13.357 -1.302 1.00 0.80 C ATOM 393 O PRO A 26 1.654 -14.277 -1.468 1.00 0.96 O ATOM 394 CB PRO A 26 -1.522 -14.151 -1.167 1.00 0.87 C ATOM 395 CG PRO A 26 -2.381 -13.006 -1.582 1.00 0.97 C ATOM 396 CD PRO A 26 -2.224 -11.959 -0.515 1.00 0.70 C ATOM 0 HA PRO A 26 -0.023 -14.131 0.441 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.166 -14.710 -2.032 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.075 -14.851 -0.541 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.074 -12.621 -2.554 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.422 -13.314 -1.676 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.299 -10.952 -0.926 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.994 -12.048 0.251 1.00 0.70 H new ATOM 404 N SER A 27 0.994 -12.160 -1.860 1.00 0.72 N ATOM 405 CA SER A 27 2.092 -11.826 -2.753 1.00 0.74 C ATOM 406 C SER A 27 3.442 -11.958 -2.052 1.00 0.73 C ATOM 407 O SER A 27 4.451 -12.278 -2.683 1.00 0.80 O ATOM 408 CB SER A 27 1.912 -10.390 -3.247 1.00 0.73 C ATOM 409 OG SER A 27 0.558 -10.135 -3.586 1.00 1.10 O ATOM 0 H SER A 27 0.342 -11.392 -1.704 1.00 0.72 H new ATOM 0 HA SER A 27 2.079 -12.522 -3.592 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.235 -9.693 -2.474 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.547 -10.218 -4.116 1.00 0.73 H new ATOM 0 HG SER A 27 0.374 -9.176 -3.499 1.00 1.10 H new ATOM 415 N ALA A 28 3.454 -11.711 -0.748 1.00 0.69 N ATOM 416 CA ALA A 28 4.692 -11.744 0.016 1.00 0.74 C ATOM 417 C ALA A 28 4.606 -12.735 1.170 1.00 0.79 C ATOM 418 O ALA A 28 5.556 -12.878 1.943 1.00 0.89 O ATOM 419 CB ALA A 28 5.027 -10.354 0.535 1.00 0.72 C ATOM 0 H ALA A 28 2.623 -11.487 -0.200 1.00 0.69 H new ATOM 0 HA ALA A 28 5.489 -12.076 -0.649 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.955 -10.392 1.105 1.00 0.72 H new ATOM 0 HB2 ALA A 28 5.145 -9.670 -0.306 1.00 0.72 H new ATOM 0 HB3 ALA A 28 4.221 -10.002 1.178 1.00 0.72 H new ATOM 425 N GLN A 29 3.467 -13.429 1.269 1.00 0.77 N ATOM 426 CA GLN A 29 3.231 -14.389 2.351 1.00 0.82 C ATOM 427 C GLN A 29 3.296 -13.700 3.716 1.00 0.81 C ATOM 428 O GLN A 29 3.764 -14.273 4.701 1.00 0.96 O ATOM 429 CB GLN A 29 4.235 -15.545 2.288 1.00 0.99 C ATOM 430 CG GLN A 29 3.794 -16.711 1.406 1.00 1.21 C ATOM 431 CD GLN A 29 3.748 -16.385 -0.079 1.00 1.37 C ATOM 432 OE1 GLN A 29 4.636 -15.517 -0.535 1.00 2.21 O flip ATOM 433 NE2 GLN A 29 2.928 -16.935 -0.817 1.00 1.29 N flip ATOM 0 H GLN A 29 2.693 -13.343 0.611 1.00 0.77 H new ATOM 0 HA GLN A 29 2.229 -14.798 2.220 1.00 0.82 H new ATOM 0 HB2 GLN A 29 5.187 -15.164 1.918 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.410 -15.915 3.298 1.00 0.99 H new ATOM 0 HG2 GLN A 29 4.474 -17.548 1.562 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.805 -17.040 1.725 1.00 1.21 H new ATOM 0 HE21 GLN A 29 2.258 -17.599 -0.429 1.00 1.29 H new ATOM 0 HE22 GLN A 29 2.919 -16.726 -1.815 1.00 1.29 H new ATOM 442 N TRP A 30 2.799 -12.474 3.760 1.00 0.70 N ATOM 443 CA TRP A 30 2.818 -11.669 4.973 1.00 0.73 C ATOM 444 C TRP A 30 1.520 -11.803 5.749 1.00 0.73 C ATOM 445 O TRP A 30 0.587 -12.489 5.322 1.00 1.02 O ATOM 446 CB TRP A 30 3.058 -10.193 4.652 1.00 0.70 C ATOM 447 CG TRP A 30 4.490 -9.863 4.353 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.558 -10.711 4.428 1.00 0.95 C ATOM 449 CD2 TRP A 30 5.014 -8.593 3.944 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.711 -10.048 4.084 1.00 0.94 N ATOM 451 CE2 TRP A 30 6.404 -8.748 3.784 1.00 0.75 C ATOM 452 CE3 TRP A 30 4.443 -7.341 3.692 1.00 0.64 C ATOM 453 CZ2 TRP A 30 7.229 -7.700 3.384 1.00 0.74 C ATOM 454 CZ3 TRP A 30 5.265 -6.301 3.298 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.644 -6.488 3.148 1.00 0.72 C ATOM 0 H TRP A 30 2.372 -12.009 2.959 1.00 0.70 H new ATOM 0 HA TRP A 30 3.638 -12.042 5.586 1.00 0.73 H new ATOM 0 HB2 TRP A 30 2.444 -9.913 3.796 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.724 -9.589 5.495 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.504 -11.751 4.716 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.645 -10.458 4.057 1.00 0.94 H new ATOM 0 HE3 TRP A 30 3.379 -7.189 3.803 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 8.293 -7.840 3.265 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.836 -5.329 3.103 1.00 0.72 H new ATOM 0 HH2 TRP A 30 7.259 -5.656 2.839 1.00 0.72 H new ATOM 466 N GLY A 31 1.494 -11.181 6.913 1.00 0.62 N ATOM 467 CA GLY A 31 0.271 -11.069 7.668 1.00 0.71 C ATOM 468 C GLY A 31 -0.305 -9.669 7.576 1.00 0.78 C ATOM 469 O GLY A 31 0.366 -8.740 7.119 1.00 1.67 O ATOM 0 H GLY A 31 2.307 -10.748 7.351 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.457 -11.790 7.295 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.461 -11.319 8.712 1.00 0.71 H new ATOM 473 N ALA A 32 -1.544 -9.519 8.006 1.00 0.52 N ATOM 474 CA ALA A 32 -2.220 -8.230 7.981 1.00 0.41 C ATOM 475 C ALA A 32 -1.708 -7.344 9.108 1.00 0.42 C ATOM 476 O ALA A 32 -1.810 -7.698 10.284 1.00 0.57 O ATOM 477 CB ALA A 32 -3.726 -8.418 8.096 1.00 0.44 C ATOM 0 H ALA A 32 -2.110 -10.281 8.381 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.005 -7.743 7.030 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.217 -7.445 8.076 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -4.082 -9.021 7.261 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.959 -8.922 9.034 1.00 0.44 H new ATOM 483 N MET A 33 -1.147 -6.197 8.749 1.00 0.33 N ATOM 484 CA MET A 33 -0.539 -5.306 9.729 1.00 0.32 C ATOM 485 C MET A 33 -0.336 -3.908 9.169 1.00 0.27 C ATOM 486 O MET A 33 -0.195 -3.715 7.957 1.00 0.26 O ATOM 487 CB MET A 33 0.796 -5.875 10.227 1.00 0.39 C ATOM 488 CG MET A 33 1.594 -6.604 9.157 1.00 0.49 C ATOM 489 SD MET A 33 3.289 -6.952 9.661 1.00 0.56 S ATOM 490 CE MET A 33 3.908 -7.784 8.198 1.00 0.84 C ATOM 0 H MET A 33 -1.100 -5.861 7.787 1.00 0.33 H new ATOM 0 HA MET A 33 -1.228 -5.233 10.570 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.401 -5.060 10.625 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.602 -6.561 11.052 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.093 -7.541 8.913 1.00 0.49 H new ATOM 0 HG3 MET A 33 1.607 -6.003 8.248 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.983 -7.938 8.294 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.412 -8.749 8.091 1.00 0.84 H new ATOM 0 HE3 MET A 33 3.706 -7.172 7.319 1.00 0.84 H new ATOM 500 N THR A 34 -0.337 -2.939 10.070 1.00 0.28 N ATOM 501 CA THR A 34 -0.152 -1.547 9.716 1.00 0.27 C ATOM 502 C THR A 34 1.324 -1.254 9.486 1.00 0.25 C ATOM 503 O THR A 34 2.125 -1.258 10.424 1.00 0.31 O ATOM 504 CB THR A 34 -0.691 -0.636 10.833 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.924 -1.167 11.336 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.926 0.775 10.322 1.00 0.46 C ATOM 0 H THR A 34 -0.467 -3.099 11.069 1.00 0.28 H new ATOM 0 HA THR A 34 -0.704 -1.349 8.797 1.00 0.27 H new ATOM 0 HB THR A 34 0.053 -0.599 11.629 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.264 -0.586 12.048 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.307 1.397 11.132 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.013 1.191 9.956 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.653 0.752 9.510 1.00 0.46 H new ATOM 514 N MET A 35 1.687 -1.033 8.232 1.00 0.21 N ATOM 515 CA MET A 35 3.078 -0.761 7.872 1.00 0.24 C ATOM 516 C MET A 35 3.226 0.529 7.090 1.00 0.21 C ATOM 517 O MET A 35 2.257 1.062 6.560 1.00 0.29 O ATOM 518 CB MET A 35 3.659 -1.899 7.045 1.00 0.31 C ATOM 519 CG MET A 35 4.060 -3.107 7.859 1.00 1.05 C ATOM 520 SD MET A 35 4.701 -4.426 6.821 1.00 1.60 S ATOM 521 CE MET A 35 6.033 -3.542 6.009 1.00 1.45 C ATOM 0 H MET A 35 1.040 -1.036 7.443 1.00 0.21 H new ATOM 0 HA MET A 35 3.623 -0.666 8.811 1.00 0.24 H new ATOM 0 HB2 MET A 35 2.925 -2.204 6.299 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.531 -1.533 6.503 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.816 -2.819 8.589 1.00 1.05 H new ATOM 0 HG3 MET A 35 3.198 -3.471 8.419 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.858 -4.227 5.814 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.674 -3.129 5.067 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.378 -2.732 6.652 1.00 1.45 H new ATOM 531 N GLU A 36 4.457 1.001 7.004 1.00 0.24 N ATOM 532 CA GLU A 36 4.765 2.214 6.262 1.00 0.26 C ATOM 533 C GLU A 36 5.356 1.870 4.896 1.00 0.25 C ATOM 534 O GLU A 36 6.194 0.971 4.777 1.00 0.34 O ATOM 535 CB GLU A 36 5.748 3.091 7.042 1.00 0.35 C ATOM 536 CG GLU A 36 6.135 4.358 6.296 1.00 0.46 C ATOM 537 CD GLU A 36 7.294 5.094 6.931 1.00 0.63 C ATOM 538 OE1 GLU A 36 8.410 4.534 6.975 1.00 1.00 O ATOM 539 OE2 GLU A 36 7.088 6.224 7.419 1.00 0.89 O ATOM 0 H GLU A 36 5.266 0.560 7.442 1.00 0.24 H new ATOM 0 HA GLU A 36 3.836 2.766 6.120 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.304 3.361 8.000 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.647 2.515 7.259 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.395 4.102 5.269 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.272 5.023 6.250 1.00 0.46 H new ATOM 546 N PHE A 37 4.910 2.583 3.873 1.00 0.21 N ATOM 547 CA PHE A 37 5.435 2.415 2.527 1.00 0.20 C ATOM 548 C PHE A 37 6.086 3.711 2.071 1.00 0.23 C ATOM 549 O PHE A 37 5.505 4.791 2.213 1.00 0.37 O ATOM 550 CB PHE A 37 4.318 2.013 1.557 1.00 0.24 C ATOM 551 CG PHE A 37 3.720 0.663 1.848 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.673 0.529 2.748 1.00 0.26 C ATOM 553 CD2 PHE A 37 4.209 -0.472 1.223 1.00 0.28 C ATOM 554 CE1 PHE A 37 2.127 -0.712 3.017 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.666 -1.714 1.488 1.00 0.31 C ATOM 556 CZ PHE A 37 2.624 -1.835 2.386 1.00 0.25 C ATOM 0 H PHE A 37 4.179 3.290 3.951 1.00 0.21 H new ATOM 0 HA PHE A 37 6.180 1.620 2.535 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.530 2.765 1.593 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.713 2.014 0.541 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.280 1.404 3.244 1.00 0.26 H new ATOM 0 HD2 PHE A 37 5.024 -0.385 0.520 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.312 -0.803 3.720 1.00 0.25 H new ATOM 0 HE2 PHE A 37 4.056 -2.591 0.993 1.00 0.31 H new ATOM 0 HZ PHE A 37 2.199 -2.806 2.594 1.00 0.25 H new ATOM 566 N ALA A 38 7.299 3.607 1.550 1.00 0.19 N ATOM 567 CA ALA A 38 8.007 4.770 1.043 1.00 0.21 C ATOM 568 C ALA A 38 7.353 5.255 -0.242 1.00 0.24 C ATOM 569 O ALA A 38 7.083 4.463 -1.141 1.00 0.34 O ATOM 570 CB ALA A 38 9.474 4.442 0.809 1.00 0.28 C ATOM 0 H ALA A 38 7.812 2.729 1.468 1.00 0.19 H new ATOM 0 HA ALA A 38 7.953 5.567 1.785 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.988 5.325 0.429 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.932 4.131 1.748 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.555 3.634 0.082 1.00 0.28 H new ATOM 576 N ALA A 39 7.092 6.547 -0.315 1.00 0.26 N ATOM 577 CA ALA A 39 6.410 7.126 -1.460 1.00 0.35 C ATOM 578 C ALA A 39 7.365 7.314 -2.628 1.00 0.42 C ATOM 579 O ALA A 39 8.549 7.604 -2.432 1.00 0.56 O ATOM 580 CB ALA A 39 5.785 8.457 -1.076 1.00 0.60 C ATOM 0 H ALA A 39 7.343 7.220 0.409 1.00 0.26 H new ATOM 0 HA ALA A 39 5.624 6.438 -1.772 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.276 8.883 -1.941 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.066 8.303 -0.272 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.564 9.141 -0.740 1.00 0.60 H new ATOM 586 N PRO A 40 6.868 7.146 -3.860 1.00 0.60 N ATOM 587 CA PRO A 40 7.657 7.403 -5.064 1.00 0.90 C ATOM 588 C PRO A 40 8.085 8.868 -5.135 1.00 0.96 C ATOM 589 O PRO A 40 7.407 9.742 -4.593 1.00 0.80 O ATOM 590 CB PRO A 40 6.698 7.059 -6.212 1.00 1.10 C ATOM 591 CG PRO A 40 5.335 7.104 -5.611 1.00 1.00 C ATOM 592 CD PRO A 40 5.502 6.698 -4.176 1.00 0.71 C ATOM 0 HA PRO A 40 8.578 6.821 -5.094 1.00 0.90 H new ATOM 0 HB2 PRO A 40 6.791 7.773 -7.030 1.00 1.10 H new ATOM 0 HB3 PRO A 40 6.914 6.073 -6.623 1.00 1.10 H new ATOM 0 HG2 PRO A 40 4.908 8.104 -5.686 1.00 1.00 H new ATOM 0 HG3 PRO A 40 4.657 6.428 -6.131 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.762 7.175 -3.533 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.390 5.622 -4.046 1.00 0.71 H new ATOM 600 N PRO A 41 9.215 9.160 -5.805 1.00 1.32 N ATOM 601 CA PRO A 41 9.756 10.524 -5.907 1.00 1.56 C ATOM 602 C PRO A 41 8.781 11.493 -6.577 1.00 1.53 C ATOM 603 O PRO A 41 8.927 12.711 -6.474 1.00 1.74 O ATOM 604 CB PRO A 41 11.017 10.353 -6.766 1.00 1.94 C ATOM 605 CG PRO A 41 10.840 9.047 -7.461 1.00 2.05 C ATOM 606 CD PRO A 41 10.056 8.185 -6.518 1.00 1.62 C ATOM 0 HA PRO A 41 9.951 10.953 -4.924 1.00 1.56 H new ATOM 0 HB2 PRO A 41 11.120 11.169 -7.481 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.916 10.353 -6.150 1.00 1.94 H new ATOM 0 HG2 PRO A 41 10.311 9.175 -8.405 1.00 2.05 H new ATOM 0 HG3 PRO A 41 11.804 8.595 -7.695 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.456 7.446 -7.050 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.706 7.637 -5.836 1.00 1.62 H new ATOM 614 N ALA A 42 7.787 10.943 -7.261 1.00 1.33 N ATOM 615 CA ALA A 42 6.770 11.750 -7.914 1.00 1.29 C ATOM 616 C ALA A 42 5.823 12.364 -6.887 1.00 1.14 C ATOM 617 O ALA A 42 5.272 13.443 -7.102 1.00 1.25 O ATOM 618 CB ALA A 42 5.997 10.909 -8.918 1.00 1.28 C ATOM 0 H ALA A 42 7.665 9.937 -7.377 1.00 1.33 H new ATOM 0 HA ALA A 42 7.264 12.563 -8.446 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.238 11.525 -9.401 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.682 10.521 -9.672 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.516 10.078 -8.402 1.00 1.28 H new ATOM 624 N GLY A 43 5.655 11.678 -5.767 1.00 0.93 N ATOM 625 CA GLY A 43 4.752 12.140 -4.745 1.00 0.86 C ATOM 626 C GLY A 43 3.526 11.264 -4.658 1.00 0.66 C ATOM 627 O GLY A 43 3.423 10.254 -5.358 1.00 0.67 O ATOM 0 H GLY A 43 6.134 10.804 -5.551 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.263 12.150 -3.782 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.454 13.167 -4.958 1.00 0.86 H new ATOM 631 N LEU A 44 2.598 11.647 -3.805 1.00 0.62 N ATOM 632 CA LEU A 44 1.366 10.889 -3.628 1.00 0.50 C ATOM 633 C LEU A 44 0.212 11.541 -4.375 1.00 0.54 C ATOM 634 O LEU A 44 0.107 12.769 -4.421 1.00 0.61 O ATOM 635 CB LEU A 44 1.001 10.765 -2.142 1.00 0.59 C ATOM 636 CG LEU A 44 1.974 9.962 -1.270 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.383 8.672 -1.968 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.194 10.793 -0.891 1.00 0.87 C ATOM 0 H LEU A 44 2.669 12.480 -3.220 1.00 0.62 H new ATOM 0 HA LEU A 44 1.539 9.893 -4.036 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.916 11.769 -1.725 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.016 10.305 -2.069 1.00 0.59 H new ATOM 0 HG LEU A 44 1.458 9.699 -0.346 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.073 8.117 -1.332 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.498 8.065 -2.159 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.871 8.909 -2.913 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.864 10.195 -0.273 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.717 11.106 -1.795 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.875 11.674 -0.333 1.00 0.87 H new ATOM 650 N PRO A 45 -0.661 10.721 -4.976 1.00 0.54 N ATOM 651 CA PRO A 45 -1.881 11.194 -5.624 1.00 0.61 C ATOM 652 C PRO A 45 -2.976 11.512 -4.620 1.00 0.56 C ATOM 653 O PRO A 45 -2.737 11.570 -3.414 1.00 0.51 O ATOM 654 CB PRO A 45 -2.302 10.016 -6.500 1.00 0.69 C ATOM 655 CG PRO A 45 -1.732 8.809 -5.835 1.00 0.64 C ATOM 656 CD PRO A 45 -0.512 9.260 -5.072 1.00 0.54 C ATOM 0 HA PRO A 45 -1.713 12.118 -6.178 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.387 9.949 -6.574 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -1.919 10.124 -7.515 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.462 8.358 -5.163 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.467 8.051 -6.573 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.467 8.799 -4.085 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.406 8.987 -5.593 1.00 0.54 H new ATOM 664 N GLN A 46 -4.172 11.713 -5.123 1.00 0.62 N ATOM 665 CA GLN A 46 -5.312 12.015 -4.286 1.00 0.61 C ATOM 666 C GLN A 46 -6.264 10.824 -4.239 1.00 0.57 C ATOM 667 O GLN A 46 -6.334 10.035 -5.183 1.00 0.64 O ATOM 668 CB GLN A 46 -6.035 13.269 -4.793 1.00 0.79 C ATOM 669 CG GLN A 46 -6.647 13.139 -6.186 1.00 1.44 C ATOM 670 CD GLN A 46 -5.624 13.084 -7.306 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.270 11.877 -7.724 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -5.187 14.115 -7.819 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.383 11.672 -6.120 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.958 12.213 -3.274 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.825 13.525 -4.087 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -5.330 14.100 -4.798 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.258 12.237 -6.221 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -7.315 13.983 -6.359 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.485 15.025 -7.468 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.528 14.059 -8.595 1.00 1.82 H new ATOM 681 N GLY A 47 -6.985 10.697 -3.136 1.00 0.57 N ATOM 682 CA GLY A 47 -7.921 9.603 -2.970 1.00 0.60 C ATOM 683 C GLY A 47 -7.395 8.533 -2.034 1.00 0.55 C ATOM 684 O GLY A 47 -7.924 7.421 -1.990 1.00 0.63 O ATOM 0 H GLY A 47 -6.938 11.339 -2.345 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.864 9.990 -2.583 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.134 9.159 -3.943 1.00 0.60 H new ATOM 688 N LEU A 48 -6.355 8.876 -1.285 1.00 0.47 N ATOM 689 CA LEU A 48 -5.709 7.940 -0.386 1.00 0.49 C ATOM 690 C LEU A 48 -5.472 8.557 0.996 1.00 0.38 C ATOM 691 O LEU A 48 -4.370 8.495 1.535 1.00 0.47 O ATOM 692 CB LEU A 48 -4.390 7.474 -1.016 1.00 0.64 C ATOM 693 CG LEU A 48 -3.576 8.541 -1.775 1.00 0.64 C ATOM 694 CD1 LEU A 48 -3.212 9.726 -0.893 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.317 7.917 -2.336 1.00 1.06 C ATOM 0 H LEU A 48 -5.940 9.808 -1.286 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.365 7.082 -0.238 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.761 7.063 -0.226 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.610 6.659 -1.705 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.203 8.917 -2.584 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.639 10.449 -1.474 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -4.122 10.197 -0.523 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.613 9.382 -0.050 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.744 8.673 -2.872 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.715 7.516 -1.521 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -2.584 7.112 -3.020 1.00 1.06 H new ATOM 707 N LYS A 49 -6.527 9.091 1.594 1.00 0.32 N ATOM 708 CA LYS A 49 -6.408 9.799 2.865 1.00 0.34 C ATOM 709 C LYS A 49 -6.675 8.862 4.024 1.00 0.29 C ATOM 710 O LYS A 49 -7.232 7.782 3.838 1.00 0.27 O ATOM 711 CB LYS A 49 -7.418 10.948 2.935 1.00 0.48 C ATOM 712 CG LYS A 49 -7.151 12.078 1.965 1.00 1.15 C ATOM 713 CD LYS A 49 -5.934 12.883 2.369 1.00 1.58 C ATOM 714 CE LYS A 49 -5.831 14.160 1.556 1.00 2.11 C ATOM 715 NZ LYS A 49 -6.952 15.091 1.851 1.00 3.00 N ATOM 0 H LYS A 49 -7.476 9.049 1.222 1.00 0.32 H new ATOM 0 HA LYS A 49 -5.393 10.190 2.931 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -8.415 10.551 2.745 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -7.423 11.349 3.948 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -7.004 11.672 0.964 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.022 12.732 1.919 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -5.991 13.127 3.430 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -5.034 12.284 2.227 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -4.883 14.653 1.771 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -5.830 13.916 0.494 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -6.682 16.057 1.576 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -7.795 14.801 1.315 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -7.164 15.067 2.869 1.00 3.00 H new ATOM 729 N ALA A 50 -6.251 9.272 5.216 1.00 0.31 N ATOM 730 CA ALA A 50 -6.542 8.525 6.432 1.00 0.30 C ATOM 731 C ALA A 50 -8.013 8.130 6.486 1.00 0.29 C ATOM 732 O ALA A 50 -8.896 8.986 6.590 1.00 0.35 O ATOM 733 CB ALA A 50 -6.176 9.351 7.651 1.00 0.37 C ATOM 0 H ALA A 50 -5.704 10.120 5.364 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.944 7.614 6.427 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.397 8.784 8.555 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -5.113 9.589 7.623 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.755 10.275 7.652 1.00 0.37 H new ATOM 739 N GLY A 51 -8.275 6.837 6.380 1.00 0.27 N ATOM 740 CA GLY A 51 -9.639 6.357 6.395 1.00 0.30 C ATOM 741 C GLY A 51 -10.071 5.773 5.062 1.00 0.29 C ATOM 742 O GLY A 51 -11.121 5.133 4.972 1.00 0.38 O ATOM 0 H GLY A 51 -7.566 6.111 6.284 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.744 5.598 7.170 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.305 7.178 6.660 1.00 0.30 H new ATOM 746 N ASP A 52 -9.272 5.992 4.023 1.00 0.24 N ATOM 747 CA ASP A 52 -9.583 5.450 2.707 1.00 0.25 C ATOM 748 C ASP A 52 -9.054 4.046 2.568 1.00 0.24 C ATOM 749 O ASP A 52 -8.099 3.656 3.242 1.00 0.28 O ATOM 750 CB ASP A 52 -8.984 6.289 1.575 1.00 0.28 C ATOM 751 CG ASP A 52 -9.781 7.541 1.270 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.882 7.428 0.693 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.311 8.646 1.613 1.00 0.48 O ATOM 0 H ASP A 52 -8.411 6.537 4.066 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.670 5.463 2.625 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.965 6.571 1.841 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.921 5.679 0.674 1.00 0.28 H new ATOM 758 N ARG A 53 -9.676 3.292 1.691 1.00 0.27 N ATOM 759 CA ARG A 53 -9.159 2.007 1.314 1.00 0.31 C ATOM 760 C ARG A 53 -8.577 2.122 -0.083 1.00 0.31 C ATOM 761 O ARG A 53 -9.225 2.642 -0.986 1.00 0.50 O ATOM 762 CB ARG A 53 -10.252 0.947 1.390 1.00 0.45 C ATOM 763 CG ARG A 53 -9.718 -0.466 1.277 1.00 0.75 C ATOM 764 CD ARG A 53 -10.697 -1.488 1.821 1.00 1.03 C ATOM 765 NE ARG A 53 -10.270 -2.856 1.533 1.00 1.87 N ATOM 766 CZ ARG A 53 -9.834 -3.718 2.457 1.00 2.33 C ATOM 767 NH1 ARG A 53 -9.755 -3.350 3.733 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.473 -4.947 2.100 1.00 3.26 N ATOM 0 H ARG A 53 -10.545 3.553 1.226 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.374 1.695 2.002 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -10.787 1.052 2.334 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.975 1.121 0.593 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.503 -0.690 0.232 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -8.776 -0.542 1.819 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -10.797 -1.358 2.899 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -11.682 -1.315 1.386 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.307 -3.173 0.564 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -10.028 -2.407 4.010 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -9.422 -4.011 4.435 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -9.529 -5.231 1.122 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -9.140 -5.606 2.804 1.00 3.26 H new ATOM 782 N VAL A 54 -7.339 1.690 -0.245 1.00 0.19 N ATOM 783 CA VAL A 54 -6.636 1.845 -1.508 1.00 0.19 C ATOM 784 C VAL A 54 -6.038 0.524 -1.980 1.00 0.15 C ATOM 785 O VAL A 54 -5.623 -0.309 -1.173 1.00 0.19 O ATOM 786 CB VAL A 54 -5.523 2.909 -1.395 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.130 4.298 -1.297 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.643 2.630 -0.187 1.00 0.25 C ATOM 0 H VAL A 54 -6.797 1.227 0.485 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.369 2.175 -2.244 1.00 0.19 H new ATOM 0 HB VAL A 54 -4.905 2.861 -2.292 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.334 5.038 -1.218 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.725 4.499 -2.188 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.767 4.355 -0.415 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.863 3.389 -0.122 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.250 2.654 0.718 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.184 1.647 -0.290 1.00 0.25 H new ATOM 798 N ALA A 55 -6.040 0.330 -3.288 1.00 0.14 N ATOM 799 CA ALA A 55 -5.427 -0.837 -3.899 1.00 0.13 C ATOM 800 C ALA A 55 -4.129 -0.418 -4.562 1.00 0.13 C ATOM 801 O ALA A 55 -4.126 0.449 -5.437 1.00 0.16 O ATOM 802 CB ALA A 55 -6.370 -1.463 -4.915 1.00 0.15 C ATOM 0 H ALA A 55 -6.465 0.975 -3.954 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.219 -1.584 -3.133 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.895 -2.336 -5.363 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.291 -1.767 -4.418 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.601 -0.736 -5.694 1.00 0.15 H new ATOM 808 N PHE A 56 -3.027 -1.008 -4.146 1.00 0.16 N ATOM 809 CA PHE A 56 -1.730 -0.546 -4.594 1.00 0.16 C ATOM 810 C PHE A 56 -0.797 -1.697 -4.923 1.00 0.15 C ATOM 811 O PHE A 56 -1.163 -2.866 -4.827 1.00 0.17 O ATOM 812 CB PHE A 56 -1.100 0.360 -3.529 1.00 0.19 C ATOM 813 CG PHE A 56 -0.972 -0.255 -2.157 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.022 -0.197 -1.253 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.205 -0.878 -1.769 1.00 0.27 C ATOM 816 CE1 PHE A 56 -1.902 -0.749 0.008 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.328 -1.432 -0.509 1.00 0.33 C ATOM 818 CZ PHE A 56 -0.726 -1.368 0.380 1.00 0.36 C ATOM 0 H PHE A 56 -3.003 -1.801 -3.505 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.881 0.022 -5.512 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.109 0.659 -3.870 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.697 1.268 -3.448 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -2.945 0.286 -1.538 1.00 0.26 H new ATOM 0 HD2 PHE A 56 1.034 -0.931 -2.459 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -2.728 -0.696 0.702 1.00 0.34 H new ATOM 0 HE2 PHE A 56 1.249 -1.915 -0.220 1.00 0.33 H new ATOM 0 HZ PHE A 56 -0.631 -1.801 1.365 1.00 0.36 H new ATOM 828 N SER A 57 0.398 -1.344 -5.355 1.00 0.23 N ATOM 829 CA SER A 57 1.461 -2.301 -5.549 1.00 0.27 C ATOM 830 C SER A 57 2.773 -1.718 -5.042 1.00 0.30 C ATOM 831 O SER A 57 3.026 -0.516 -5.176 1.00 0.51 O ATOM 832 CB SER A 57 1.566 -2.688 -7.021 1.00 0.37 C ATOM 833 OG SER A 57 1.550 -1.543 -7.853 1.00 1.08 O ATOM 0 H SER A 57 0.656 -0.383 -5.581 1.00 0.23 H new ATOM 0 HA SER A 57 1.240 -3.205 -4.981 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.485 -3.249 -7.188 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.738 -3.346 -7.287 1.00 0.37 H new ATOM 0 HG SER A 57 2.139 -1.689 -8.622 1.00 1.08 H new ATOM 839 N PHE A 58 3.588 -2.564 -4.445 1.00 0.21 N ATOM 840 CA PHE A 58 4.842 -2.129 -3.862 1.00 0.23 C ATOM 841 C PHE A 58 5.969 -3.032 -4.331 1.00 0.20 C ATOM 842 O PHE A 58 5.735 -4.183 -4.706 1.00 0.23 O ATOM 843 CB PHE A 58 4.752 -2.149 -2.331 1.00 0.29 C ATOM 844 CG PHE A 58 4.627 -3.531 -1.751 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.407 -4.185 -1.750 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.724 -4.168 -1.194 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.283 -5.447 -1.205 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.605 -5.431 -0.650 1.00 0.41 C ATOM 849 CZ PHE A 58 4.406 -6.093 -0.704 1.00 0.40 C ATOM 0 H PHE A 58 3.403 -3.563 -4.350 1.00 0.21 H new ATOM 0 HA PHE A 58 5.046 -1.108 -4.185 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.639 -1.670 -1.917 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.894 -1.554 -2.018 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.542 -3.702 -2.181 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.683 -3.671 -1.185 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.318 -5.930 -1.168 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.458 -5.898 -0.181 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.335 -7.114 -0.358 1.00 0.40 H new ATOM 859 N ARG A 59 7.182 -2.518 -4.313 1.00 0.23 N ATOM 860 CA ARG A 59 8.337 -3.307 -4.692 1.00 0.29 C ATOM 861 C ARG A 59 9.160 -3.662 -3.471 1.00 0.38 C ATOM 862 O ARG A 59 9.363 -2.832 -2.582 1.00 0.53 O ATOM 863 CB ARG A 59 9.192 -2.569 -5.718 1.00 0.42 C ATOM 864 CG ARG A 59 8.499 -2.419 -7.056 1.00 0.59 C ATOM 865 CD ARG A 59 9.368 -1.709 -8.072 1.00 0.63 C ATOM 866 NE ARG A 59 8.669 -1.526 -9.339 1.00 1.59 N ATOM 867 CZ ARG A 59 8.742 -0.424 -10.079 1.00 2.06 C ATOM 868 NH1 ARG A 59 9.452 0.622 -9.668 1.00 1.94 N ATOM 869 NH2 ARG A 59 8.091 -0.365 -11.233 1.00 3.07 N ATOM 0 H ARG A 59 7.394 -1.558 -4.040 1.00 0.23 H new ATOM 0 HA ARG A 59 7.981 -4.229 -5.151 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.445 -1.582 -5.332 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.130 -3.106 -5.857 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.229 -3.404 -7.436 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.571 -1.863 -6.923 1.00 0.59 H new ATOM 0 HD2 ARG A 59 9.670 -0.738 -7.679 1.00 0.63 H new ATOM 0 HD3 ARG A 59 10.279 -2.284 -8.238 1.00 0.63 H new ATOM 0 HE ARG A 59 8.087 -2.292 -9.679 1.00 1.59 H new ATOM 0 HH11 ARG A 59 9.947 0.584 -8.777 1.00 1.94 H new ATOM 0 HH12 ARG A 59 9.501 1.463 -10.243 1.00 1.94 H new ATOM 0 HH21 ARG A 59 7.538 -1.162 -11.548 1.00 3.07 H new ATOM 0 HH22 ARG A 59 8.143 0.478 -11.805 1.00 3.07 H new ATOM 883 N LEU A 60 9.607 -4.906 -3.428 1.00 0.37 N ATOM 884 CA LEU A 60 10.438 -5.388 -2.342 1.00 0.46 C ATOM 885 C LEU A 60 11.884 -5.486 -2.782 1.00 0.59 C ATOM 886 O LEU A 60 12.191 -6.078 -3.817 1.00 0.71 O ATOM 887 CB LEU A 60 9.959 -6.762 -1.856 1.00 0.53 C ATOM 888 CG LEU A 60 8.845 -6.738 -0.813 1.00 0.57 C ATOM 889 CD1 LEU A 60 8.368 -8.150 -0.507 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.329 -6.059 0.457 1.00 0.83 C ATOM 0 H LEU A 60 9.404 -5.606 -4.142 1.00 0.37 H new ATOM 0 HA LEU A 60 10.359 -4.675 -1.521 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.614 -7.333 -2.718 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.812 -7.298 -1.439 1.00 0.53 H new ATOM 0 HG LEU A 60 8.006 -6.171 -1.217 1.00 0.57 H new ATOM 0 HD11 LEU A 60 7.574 -8.112 0.239 1.00 1.04 H new ATOM 0 HD12 LEU A 60 7.988 -8.611 -1.419 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.200 -8.740 -0.121 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.525 -6.048 1.193 1.00 0.83 H new ATOM 0 HD22 LEU A 60 10.182 -6.605 0.859 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.628 -5.035 0.231 1.00 0.83 H new ATOM 902 N ASP A 61 12.768 -4.877 -2.016 1.00 0.69 N ATOM 903 CA ASP A 61 14.195 -5.040 -2.245 1.00 0.92 C ATOM 904 C ASP A 61 14.708 -6.190 -1.399 1.00 1.02 C ATOM 905 O ASP A 61 14.017 -6.638 -0.485 1.00 0.96 O ATOM 906 CB ASP A 61 14.970 -3.759 -1.928 1.00 1.08 C ATOM 907 CG ASP A 61 14.830 -2.710 -3.010 1.00 1.45 C ATOM 908 OD1 ASP A 61 13.756 -2.090 -3.118 1.00 1.77 O ATOM 909 OD2 ASP A 61 15.803 -2.512 -3.771 1.00 1.87 O ATOM 0 H ASP A 61 12.528 -4.268 -1.234 1.00 0.69 H new ATOM 0 HA ASP A 61 14.351 -5.259 -3.301 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.616 -3.349 -0.982 1.00 1.08 H new ATOM 0 HB3 ASP A 61 16.025 -4.000 -1.796 1.00 1.08 H new ATOM 914 N PRO A 62 15.935 -6.665 -1.659 1.00 1.24 N ATOM 915 CA PRO A 62 16.495 -7.842 -0.985 1.00 1.37 C ATOM 916 C PRO A 62 16.771 -7.570 0.491 1.00 1.40 C ATOM 917 O PRO A 62 17.150 -8.463 1.247 1.00 1.57 O ATOM 918 CB PRO A 62 17.805 -8.114 -1.739 1.00 1.62 C ATOM 919 CG PRO A 62 17.749 -7.259 -2.965 1.00 1.62 C ATOM 920 CD PRO A 62 16.887 -6.086 -2.608 1.00 1.42 C ATOM 0 HA PRO A 62 15.808 -8.688 -1.003 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.670 -7.863 -1.125 1.00 1.62 H new ATOM 0 HB3 PRO A 62 17.895 -9.168 -2.000 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.747 -6.935 -3.261 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.330 -7.810 -3.807 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.466 -5.279 -2.159 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.386 -5.671 -3.482 1.00 1.42 H new ATOM 928 N HIS A 63 16.562 -6.323 0.885 1.00 1.30 N ATOM 929 CA HIS A 63 16.732 -5.904 2.267 1.00 1.38 C ATOM 930 C HIS A 63 15.432 -6.096 3.032 1.00 1.28 C ATOM 931 O HIS A 63 15.388 -6.007 4.257 1.00 1.42 O ATOM 932 CB HIS A 63 17.128 -4.433 2.329 1.00 1.49 C ATOM 933 CG HIS A 63 18.535 -4.145 1.895 1.00 1.71 C ATOM 934 ND1 HIS A 63 19.599 -4.107 2.767 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.045 -3.864 0.672 1.00 1.99 C ATOM 936 CE1 HIS A 63 20.701 -3.814 2.102 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.392 -3.664 0.827 1.00 2.36 N ATOM 0 H HIS A 63 16.270 -5.574 0.257 1.00 1.30 H new ATOM 0 HA HIS A 63 17.518 -6.511 2.716 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.444 -3.860 1.703 1.00 1.49 H new ATOM 0 HB3 HIS A 63 16.997 -4.078 3.351 1.00 1.49 H new ATOM 0 HD2 HIS A 63 18.492 -3.808 -0.254 1.00 1.99 H new ATOM 0 HE1 HIS A 63 21.688 -3.714 2.529 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.048 -3.437 0.080 1.00 2.36 H new ATOM 946 N GLY A 64 14.373 -6.336 2.284 1.00 1.08 N ATOM 947 CA GLY A 64 13.055 -6.442 2.867 1.00 1.04 C ATOM 948 C GLY A 64 12.412 -5.083 2.999 1.00 0.92 C ATOM 949 O GLY A 64 11.671 -4.824 3.944 1.00 1.01 O ATOM 0 H GLY A 64 14.402 -6.461 1.272 1.00 1.08 H new ATOM 0 HA2 GLY A 64 12.430 -7.086 2.248 1.00 1.04 H new ATOM 0 HA3 GLY A 64 13.124 -6.913 3.848 1.00 1.04 H new ATOM 953 N MET A 65 12.727 -4.204 2.054 1.00 0.80 N ATOM 954 CA MET A 65 12.205 -2.844 2.060 1.00 0.75 C ATOM 955 C MET A 65 10.978 -2.769 1.174 1.00 0.57 C ATOM 956 O MET A 65 10.944 -3.390 0.113 1.00 0.53 O ATOM 957 CB MET A 65 13.261 -1.856 1.560 1.00 0.88 C ATOM 958 CG MET A 65 14.591 -1.975 2.282 1.00 1.22 C ATOM 959 SD MET A 65 15.765 -0.684 1.823 1.00 1.93 S ATOM 960 CE MET A 65 15.854 -0.905 0.049 1.00 2.74 C ATOM 0 H MET A 65 13.345 -4.412 1.270 1.00 0.80 H new ATOM 0 HA MET A 65 11.938 -2.578 3.083 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.420 -2.015 0.493 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.882 -0.841 1.678 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.418 -1.935 3.357 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.029 -2.949 2.066 1.00 1.22 H new ATOM 0 HE1 MET A 65 16.583 -0.211 -0.368 1.00 2.74 H new ATOM 0 HE2 MET A 65 16.157 -1.928 -0.176 1.00 2.74 H new ATOM 0 HE3 MET A 65 14.876 -0.711 -0.391 1.00 2.74 H new ATOM 970 N ALA A 66 9.989 -1.995 1.589 1.00 0.52 N ATOM 971 CA ALA A 66 8.724 -1.948 0.886 1.00 0.43 C ATOM 972 C ALA A 66 8.464 -0.544 0.378 1.00 0.36 C ATOM 973 O ALA A 66 8.146 0.366 1.147 1.00 0.42 O ATOM 974 CB ALA A 66 7.589 -2.416 1.787 1.00 0.54 C ATOM 0 H ALA A 66 10.041 -1.392 2.410 1.00 0.52 H new ATOM 0 HA ALA A 66 8.774 -2.623 0.032 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.648 -2.373 1.239 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.777 -3.441 2.106 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.529 -1.769 2.662 1.00 0.54 H new ATOM 980 N THR A 67 8.624 -0.368 -0.915 1.00 0.30 N ATOM 981 CA THR A 67 8.468 0.935 -1.517 1.00 0.30 C ATOM 982 C THR A 67 7.190 0.986 -2.343 1.00 0.25 C ATOM 983 O THR A 67 6.963 0.133 -3.203 1.00 0.26 O ATOM 984 CB THR A 67 9.679 1.276 -2.400 1.00 0.36 C ATOM 985 OG1 THR A 67 10.873 0.733 -1.817 1.00 0.71 O ATOM 986 CG2 THR A 67 9.832 2.778 -2.520 1.00 0.66 C ATOM 0 H THR A 67 8.862 -1.113 -1.570 1.00 0.30 H new ATOM 0 HA THR A 67 8.403 1.674 -0.718 1.00 0.30 H new ATOM 0 HB THR A 67 9.520 0.846 -3.389 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.642 0.951 -2.384 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.693 3.007 -3.148 1.00 0.66 H new ATOM 0 HG22 THR A 67 8.933 3.201 -2.969 1.00 0.66 H new ATOM 0 HG23 THR A 67 9.980 3.209 -1.530 1.00 0.66 H new ATOM 994 N LEU A 68 6.358 1.978 -2.068 1.00 0.24 N ATOM 995 CA LEU A 68 5.078 2.117 -2.739 1.00 0.23 C ATOM 996 C LEU A 68 5.298 2.598 -4.169 1.00 0.22 C ATOM 997 O LEU A 68 6.042 3.551 -4.402 1.00 0.34 O ATOM 998 CB LEU A 68 4.193 3.105 -1.973 1.00 0.27 C ATOM 999 CG LEU A 68 2.765 2.636 -1.682 1.00 0.56 C ATOM 1000 CD1 LEU A 68 1.996 3.713 -0.938 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.042 2.257 -2.963 1.00 1.09 C ATOM 0 H LEU A 68 6.550 2.704 -1.378 1.00 0.24 H new ATOM 0 HA LEU A 68 4.577 1.150 -2.766 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.678 3.339 -1.025 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.141 4.033 -2.542 1.00 0.27 H new ATOM 0 HG LEU A 68 2.823 1.748 -1.052 1.00 0.56 H new ATOM 0 HD11 LEU A 68 0.983 3.365 -0.738 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.497 3.932 0.005 1.00 1.18 H new ATOM 0 HD13 LEU A 68 1.956 4.617 -1.546 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.030 1.928 -2.726 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.996 3.122 -3.625 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.580 1.449 -3.459 1.00 1.09 H new ATOM 1013 N VAL A 69 4.675 1.929 -5.125 1.00 0.21 N ATOM 1014 CA VAL A 69 4.850 2.286 -6.523 1.00 0.23 C ATOM 1015 C VAL A 69 3.602 2.969 -7.065 1.00 0.23 C ATOM 1016 O VAL A 69 3.609 4.165 -7.359 1.00 0.30 O ATOM 1017 CB VAL A 69 5.161 1.046 -7.384 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.614 1.459 -8.776 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.203 0.169 -6.710 1.00 0.98 C ATOM 0 H VAL A 69 4.048 1.141 -4.961 1.00 0.21 H new ATOM 0 HA VAL A 69 5.694 2.974 -6.577 1.00 0.23 H new ATOM 0 HB VAL A 69 4.246 0.462 -7.486 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.829 0.569 -9.368 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.825 2.035 -9.260 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.514 2.070 -8.700 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.407 -0.700 -7.336 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.122 0.738 -6.569 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.829 -0.161 -5.741 1.00 0.98 H new ATOM 1029 N THR A 70 2.522 2.215 -7.163 1.00 0.19 N ATOM 1030 CA THR A 70 1.282 2.737 -7.700 1.00 0.21 C ATOM 1031 C THR A 70 0.109 2.382 -6.799 1.00 0.22 C ATOM 1032 O THR A 70 -0.039 1.233 -6.393 1.00 0.32 O ATOM 1033 CB THR A 70 1.029 2.210 -9.127 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.344 0.812 -9.204 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.863 2.977 -10.140 1.00 0.37 C ATOM 0 H THR A 70 2.480 1.237 -6.876 1.00 0.19 H new ATOM 0 HA THR A 70 1.374 3.822 -7.744 1.00 0.21 H new ATOM 0 HB THR A 70 -0.026 2.355 -9.359 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.223 0.400 -8.323 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.669 2.589 -11.140 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.599 4.034 -10.103 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.921 2.859 -9.904 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.703 3.378 -6.474 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.865 3.176 -5.621 1.00 0.20 C ATOM 1045 C VAL A 71 -3.106 3.802 -6.254 1.00 0.20 C ATOM 1046 O VAL A 71 -3.067 4.934 -6.741 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.638 3.762 -4.203 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.323 5.242 -4.263 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.845 3.528 -3.306 1.00 0.24 C ATOM 0 H VAL A 71 -0.577 4.339 -6.790 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.018 2.101 -5.521 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.782 3.240 -3.776 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.169 5.623 -3.253 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.419 5.398 -4.851 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.154 5.772 -4.728 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.653 3.951 -2.320 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.721 4.008 -3.742 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -3.027 2.457 -3.213 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.192 3.049 -6.272 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.451 3.525 -6.814 1.00 0.27 C ATOM 1061 C ALA A 72 -6.545 3.422 -5.764 1.00 0.26 C ATOM 1062 O ALA A 72 -6.563 2.477 -4.972 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.818 2.729 -8.058 1.00 0.29 C ATOM 0 H ALA A 72 -4.225 2.095 -5.913 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.345 4.573 -7.096 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.764 3.094 -8.457 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.037 2.848 -8.809 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.916 1.675 -7.800 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.448 4.411 -5.723 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.570 4.424 -4.782 1.00 0.42 C ATOM 1071 C PRO A 73 -9.414 3.152 -4.853 1.00 0.40 C ATOM 1072 O PRO A 73 -10.091 2.892 -5.851 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.391 5.632 -5.232 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.404 6.527 -5.894 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.437 5.610 -6.584 1.00 0.50 C ATOM 0 HA PRO A 73 -8.230 4.477 -3.748 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.185 5.339 -5.919 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.869 6.125 -4.385 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -8.892 7.192 -6.607 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -7.895 7.159 -5.166 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.754 5.380 -7.601 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.442 6.049 -6.652 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.342 2.352 -3.799 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.139 1.148 -3.686 1.00 0.42 C ATOM 1085 C GLN A 74 -11.532 1.497 -3.197 1.00 0.38 C ATOM 1086 O GLN A 74 -11.808 2.640 -2.829 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.494 0.189 -2.694 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.560 -1.266 -3.108 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.122 -2.211 -2.003 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -9.581 -3.350 -1.914 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.240 -1.741 -1.141 1.00 0.47 N ATOM 0 H GLN A 74 -8.729 2.522 -3.002 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.200 0.675 -4.666 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -8.450 0.470 -2.560 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -9.982 0.303 -1.726 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -10.580 -1.509 -3.405 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -8.928 -1.419 -3.983 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -7.881 -0.792 -1.245 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -7.918 -2.327 -0.371 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.397 0.504 -3.172 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.753 0.682 -2.704 1.00 0.54 C ATOM 1102 C VAL A 75 -14.174 -0.536 -1.897 1.00 0.60 C ATOM 1103 O VAL A 75 -14.774 -1.477 -2.428 1.00 0.78 O ATOM 1104 CB VAL A 75 -14.734 0.943 -3.871 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -14.562 2.361 -4.388 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -14.515 -0.051 -5.007 1.00 1.64 C ATOM 0 H VAL A 75 -12.179 -0.445 -3.475 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.784 1.564 -2.065 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.749 0.814 -3.494 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.257 2.536 -5.210 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.765 3.069 -3.584 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -13.540 2.498 -4.742 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -15.219 0.157 -5.813 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -13.496 0.043 -5.382 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -14.674 -1.065 -4.639 1.00 1.64 H new ATOM 1116 N GLN A 76 -13.790 -0.533 -0.618 1.00 0.66 N ATOM 1117 CA GLN A 76 -14.038 -1.661 0.268 1.00 0.85 C ATOM 1118 C GLN A 76 -13.184 -2.844 -0.166 1.00 1.30 C ATOM 1119 O GLN A 76 -12.152 -2.656 -0.809 1.00 2.03 O ATOM 1120 CB GLN A 76 -15.524 -2.029 0.279 1.00 1.00 C ATOM 1121 CG GLN A 76 -16.394 -1.004 0.985 1.00 1.47 C ATOM 1122 CD GLN A 76 -16.135 -0.945 2.480 1.00 2.02 C ATOM 1123 OE1 GLN A 76 -15.812 -2.086 3.076 1.00 2.57 O flip ATOM 1124 NE2 GLN A 76 -16.243 0.112 3.100 1.00 2.35 N flip ATOM 0 H GLN A 76 -13.303 0.246 -0.175 1.00 0.66 H new ATOM 0 HA GLN A 76 -13.763 -1.383 1.285 1.00 0.85 H new ATOM 0 HB2 GLN A 76 -15.870 -2.143 -0.748 1.00 1.00 H new ATOM 0 HB3 GLN A 76 -15.648 -2.996 0.766 1.00 1.00 H new ATOM 0 HG2 GLN A 76 -16.215 -0.021 0.550 1.00 1.47 H new ATOM 0 HG3 GLN A 76 -17.443 -1.243 0.811 1.00 1.47 H new ATOM 0 HE21 GLN A 76 -16.493 0.969 2.607 1.00 2.35 H new ATOM 0 HE22 GLN A 76 -16.082 0.131 4.107 1.00 2.35 H new ATOM 1133 N THR A 77 -13.587 -4.048 0.202 1.00 1.64 N ATOM 1134 CA THR A 77 -12.832 -5.236 -0.163 1.00 2.31 C ATOM 1135 C THR A 77 -12.914 -5.485 -1.668 1.00 2.48 C ATOM 1136 O THR A 77 -13.912 -6.001 -2.174 1.00 2.97 O ATOM 1137 CB THR A 77 -13.343 -6.471 0.593 1.00 2.81 C ATOM 1138 OG1 THR A 77 -13.463 -6.166 1.990 1.00 2.97 O ATOM 1139 CG2 THR A 77 -12.400 -7.654 0.409 1.00 3.72 C ATOM 0 H THR A 77 -14.428 -4.229 0.750 1.00 1.64 H new ATOM 0 HA THR A 77 -11.792 -5.063 0.115 1.00 2.31 H new ATOM 0 HB THR A 77 -14.318 -6.741 0.188 1.00 2.81 H new ATOM 0 HG1 THR A 77 -13.791 -6.955 2.470 1.00 2.97 H new ATOM 0 HG21 THR A 77 -12.786 -8.515 0.955 1.00 3.72 H new ATOM 0 HG22 THR A 77 -12.326 -7.899 -0.651 1.00 3.72 H new ATOM 0 HG23 THR A 77 -11.413 -7.395 0.791 1.00 3.72 H new ATOM 1147 N ALA A 78 -11.875 -5.073 -2.378 1.00 2.40 N ATOM 1148 CA ALA A 78 -11.793 -5.272 -3.815 1.00 2.70 C ATOM 1149 C ALA A 78 -10.541 -6.062 -4.168 1.00 3.29 C ATOM 1150 O ALA A 78 -9.468 -5.498 -4.376 1.00 3.65 O ATOM 1151 CB ALA A 78 -11.813 -3.936 -4.545 1.00 2.50 C ATOM 0 H ALA A 78 -11.069 -4.594 -1.976 1.00 2.40 H new ATOM 0 HA ALA A 78 -12.663 -5.844 -4.136 1.00 2.70 H new ATOM 0 HB1 ALA A 78 -11.751 -4.108 -5.620 1.00 2.50 H new ATOM 0 HB2 ALA A 78 -12.739 -3.409 -4.315 1.00 2.50 H new ATOM 0 HB3 ALA A 78 -10.963 -3.333 -4.224 1.00 2.50 H new ATOM 1157 N GLY A 79 -10.687 -7.374 -4.198 1.00 3.82 N ATOM 1158 CA GLY A 79 -9.578 -8.245 -4.519 1.00 4.60 C ATOM 1159 C GLY A 79 -10.059 -9.644 -4.807 1.00 4.97 C ATOM 1160 O GLY A 79 -9.633 -10.597 -4.151 1.00 5.36 O ATOM 0 H GLY A 79 -11.564 -7.857 -4.004 1.00 3.82 H new ATOM 0 HA2 GLY A 79 -9.043 -7.855 -5.385 1.00 4.60 H new ATOM 0 HA3 GLY A 79 -8.872 -8.263 -3.689 1.00 4.60 H new ATOM 1164 N ALA A 80 -10.958 -9.746 -5.789 1.00 5.28 N ATOM 1165 CA ALA A 80 -11.631 -10.997 -6.131 1.00 6.03 C ATOM 1166 C ALA A 80 -12.605 -11.397 -5.025 1.00 6.50 C ATOM 1167 O ALA A 80 -12.606 -10.810 -3.939 1.00 6.57 O ATOM 1168 CB ALA A 80 -10.628 -12.115 -6.405 1.00 6.59 C ATOM 0 H ALA A 80 -11.240 -8.957 -6.371 1.00 5.28 H new ATOM 0 HA ALA A 80 -12.196 -10.834 -7.049 1.00 6.03 H new ATOM 0 HB1 ALA A 80 -11.163 -13.031 -6.656 1.00 6.59 H new ATOM 0 HB2 ALA A 80 -9.985 -11.831 -7.238 1.00 6.59 H new ATOM 0 HB3 ALA A 80 -10.019 -12.283 -5.517 1.00 6.59 H new ATOM 1174 N LYS A 81 -13.456 -12.369 -5.304 1.00 7.15 N ATOM 1175 CA LYS A 81 -14.384 -12.857 -4.300 1.00 7.96 C ATOM 1176 C LYS A 81 -13.971 -14.253 -3.844 1.00 8.81 C ATOM 1177 O LYS A 81 -13.628 -15.107 -4.663 1.00 9.15 O ATOM 1178 CB LYS A 81 -15.831 -12.859 -4.822 1.00 8.47 C ATOM 1179 CG LYS A 81 -16.100 -13.852 -5.945 1.00 8.98 C ATOM 1180 CD LYS A 81 -17.593 -14.004 -6.193 1.00 9.63 C ATOM 1181 CE LYS A 81 -17.899 -15.174 -7.117 1.00 10.22 C ATOM 1182 NZ LYS A 81 -17.514 -14.900 -8.525 1.00 10.72 N ATOM 0 H LYS A 81 -13.524 -12.833 -6.210 1.00 7.15 H new ATOM 0 HA LYS A 81 -14.348 -12.180 -3.446 1.00 7.96 H new ATOM 0 HB2 LYS A 81 -16.502 -13.079 -3.992 1.00 8.47 H new ATOM 0 HB3 LYS A 81 -16.077 -11.857 -5.174 1.00 8.47 H new ATOM 0 HG2 LYS A 81 -15.609 -13.516 -6.858 1.00 8.98 H new ATOM 0 HG3 LYS A 81 -15.670 -14.820 -5.690 1.00 8.98 H new ATOM 0 HD2 LYS A 81 -18.106 -14.149 -5.242 1.00 9.63 H new ATOM 0 HD3 LYS A 81 -17.984 -13.085 -6.630 1.00 9.63 H new ATOM 0 HE2 LYS A 81 -17.370 -16.060 -6.765 1.00 10.22 H new ATOM 0 HE3 LYS A 81 -18.964 -15.400 -7.072 1.00 10.22 H new ATOM 0 HZ1 LYS A 81 -17.742 -15.726 -9.114 1.00 10.72 H new ATOM 0 HZ2 LYS A 81 -18.037 -14.071 -8.873 1.00 10.72 H new ATOM 0 HZ3 LYS A 81 -16.493 -14.711 -8.575 1.00 10.72 H new ATOM 1196 N PRO A 82 -13.952 -14.485 -2.527 1.00 9.38 N ATOM 1197 CA PRO A 82 -13.611 -15.774 -1.948 1.00 10.43 C ATOM 1198 C PRO A 82 -14.837 -16.669 -1.792 1.00 11.34 C ATOM 1199 O PRO A 82 -15.362 -16.777 -0.663 1.00 11.77 O ATOM 1200 CB PRO A 82 -13.028 -15.400 -0.574 1.00 10.82 C ATOM 1201 CG PRO A 82 -13.321 -13.939 -0.370 1.00 10.08 C ATOM 1202 CD PRO A 82 -14.238 -13.506 -1.483 1.00 9.29 C ATOM 1203 OXT PRO A 82 -15.288 -17.247 -2.805 1.00 11.76 O ATOM 0 HA PRO A 82 -12.922 -16.342 -2.572 1.00 10.43 H new ATOM 0 HB2 PRO A 82 -13.480 -16.000 0.216 1.00 10.82 H new ATOM 0 HB3 PRO A 82 -11.955 -15.589 -0.543 1.00 10.82 H new ATOM 0 HG2 PRO A 82 -13.789 -13.773 0.600 1.00 10.08 H new ATOM 0 HG3 PRO A 82 -12.400 -13.357 -0.383 1.00 10.08 H new ATOM 0 HD2 PRO A 82 -15.285 -13.531 -1.179 1.00 9.29 H new ATOM 0 HD3 PRO A 82 -14.025 -12.489 -1.811 1.00 9.29 H new TER 1211 PRO A 82