USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 600 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 70 ASN : amide:sc= 0 K(o=-0.17,f=-1.5) USER MOD Set 1.2: A 73 THR OG1 : rot 126:sc= -0.167! USER MOD Set 2.1: A 20 HIS : no HE2:sc= -9.99! C(o=-11!,f=-12!) USER MOD Set 2.2: A 54 GLN : amide:sc= -1.26 K(o=-11,f=-15!) USER MOD Single : A 16 SER OG : rot -135:sc= 0.638 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 132:sc= -0.461 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 167:sc= -1.86! USER MOD Single : A 45 ASN : amide:sc= -0.278 K(o=-0.28,f=-1.7!) USER MOD Single : A 48 MET CE :methyl -134:sc= -2.37 (180deg=-7.65!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -1.69! C(o=-4.2!,f=-1.7!) USER MOD Single : A 59 MET CE :methyl -148:sc= -3.58! (180deg=-3.71!) USER MOD Single : A 60 ASN :FLIP amide:sc= -14.8! C(o=-21!,f=-15!) USER MOD Single : A 61 THR OG1 : rot 180:sc=-0.00631 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 67 THR OG1 : rot 96:sc= 0.495 USER MOD Single : A 68 MET CE :methyl -127:sc= -2.7 (180deg=-3.32!) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot 110:sc= -7.81! USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot -160:sc= 0.0904 USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 GLN : amide:sc= -0.221 K(o=-0.22,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 16 -11.695 4.286 1.162 1.00 1.07 N ATOM 49 CA SER A 16 -10.390 3.700 0.879 1.00 0.85 C ATOM 50 C SER A 16 -9.600 3.485 2.165 1.00 0.66 C ATOM 51 O SER A 16 -9.026 4.424 2.718 1.00 1.25 O ATOM 52 CB SER A 16 -9.600 4.599 -0.074 1.00 1.95 C ATOM 53 OG SER A 16 -9.870 4.271 -1.426 1.00 2.83 O ATOM 0 HA SER A 16 -10.549 2.731 0.406 1.00 0.85 H new ATOM 0 HB2 SER A 16 -9.857 5.642 0.109 1.00 1.95 H new ATOM 0 HB3 SER A 16 -8.533 4.494 0.123 1.00 1.95 H new ATOM 0 HG SER A 16 -9.029 4.233 -1.928 1.00 2.83 H new ATOM 59 N ARG A 17 -9.574 2.243 2.637 1.00 0.62 N ATOM 60 CA ARG A 17 -8.854 1.904 3.859 1.00 0.50 C ATOM 61 C ARG A 17 -7.596 1.101 3.544 1.00 0.43 C ATOM 62 O ARG A 17 -6.543 1.316 4.145 1.00 0.49 O ATOM 63 CB ARG A 17 -9.757 1.111 4.805 1.00 0.79 C ATOM 64 CG ARG A 17 -10.164 1.884 6.049 1.00 1.18 C ATOM 65 CD ARG A 17 -10.490 0.951 7.203 1.00 1.38 C ATOM 66 NE ARG A 17 -11.307 1.605 8.221 1.00 1.75 N ATOM 67 CZ ARG A 17 -12.626 1.740 8.133 1.00 2.23 C ATOM 68 NH1 ARG A 17 -13.274 1.268 7.077 1.00 2.63 N ATOM 69 NH2 ARG A 17 -13.298 2.347 9.102 1.00 2.95 N ATOM 0 H ARG A 17 -10.043 1.454 2.192 1.00 0.62 H new ATOM 0 HA ARG A 17 -8.557 2.833 4.346 1.00 0.50 H new ATOM 0 HB2 ARG A 17 -10.655 0.807 4.267 1.00 0.79 H new ATOM 0 HB3 ARG A 17 -9.242 0.199 5.107 1.00 0.79 H new ATOM 0 HG2 ARG A 17 -9.358 2.557 6.341 1.00 1.18 H new ATOM 0 HG3 ARG A 17 -11.032 2.505 5.825 1.00 1.18 H new ATOM 0 HD2 ARG A 17 -11.016 0.075 6.824 1.00 1.38 H new ATOM 0 HD3 ARG A 17 -9.564 0.596 7.655 1.00 1.38 H new ATOM 0 HE ARG A 17 -10.839 1.979 9.046 1.00 1.75 H new ATOM 0 HH11 ARG A 17 -12.760 0.800 6.330 1.00 2.63 H new ATOM 0 HH12 ARG A 17 -14.286 1.373 7.011 1.00 2.63 H new ATOM 0 HH21 ARG A 17 -12.802 2.711 9.916 1.00 2.95 H new ATOM 0 HH22 ARG A 17 -14.310 2.450 9.033 1.00 2.95 H new ATOM 83 N VAL A 18 -7.713 0.175 2.598 1.00 0.40 N ATOM 84 CA VAL A 18 -6.585 -0.660 2.203 1.00 0.38 C ATOM 85 C VAL A 18 -5.846 -0.059 1.013 1.00 0.40 C ATOM 86 O VAL A 18 -6.464 0.397 0.052 1.00 0.68 O ATOM 87 CB VAL A 18 -7.041 -2.086 1.842 1.00 0.41 C ATOM 88 CG1 VAL A 18 -5.885 -2.887 1.264 1.00 1.05 C ATOM 89 CG2 VAL A 18 -7.626 -2.785 3.060 1.00 1.11 C ATOM 0 H VAL A 18 -8.577 -0.016 2.091 1.00 0.40 H new ATOM 0 HA VAL A 18 -5.912 -0.707 3.059 1.00 0.38 H new ATOM 0 HB VAL A 18 -7.820 -2.016 1.083 1.00 0.41 H new ATOM 0 HG11 VAL A 18 -6.227 -3.892 1.015 1.00 1.05 H new ATOM 0 HG12 VAL A 18 -5.516 -2.396 0.364 1.00 1.05 H new ATOM 0 HG13 VAL A 18 -5.082 -2.949 1.998 1.00 1.05 H new ATOM 0 HG21 VAL A 18 -7.943 -3.791 2.785 1.00 1.11 H new ATOM 0 HG22 VAL A 18 -6.871 -2.844 3.844 1.00 1.11 H new ATOM 0 HG23 VAL A 18 -8.485 -2.222 3.425 1.00 1.11 H new ATOM 99 N ILE A 19 -4.519 -0.063 1.084 1.00 0.27 N ATOM 100 CA ILE A 19 -3.695 0.482 0.012 1.00 0.29 C ATOM 101 C ILE A 19 -2.994 -0.629 -0.762 1.00 0.28 C ATOM 102 O ILE A 19 -2.084 -1.279 -0.249 1.00 0.36 O ATOM 103 CB ILE A 19 -2.635 1.459 0.557 1.00 0.34 C ATOM 104 CG1 ILE A 19 -3.307 2.601 1.321 1.00 0.71 C ATOM 105 CG2 ILE A 19 -1.781 2.003 -0.578 1.00 0.47 C ATOM 106 CD1 ILE A 19 -4.397 3.295 0.533 1.00 0.41 C ATOM 0 H ILE A 19 -3.992 -0.438 1.873 1.00 0.27 H new ATOM 0 HA ILE A 19 -4.365 1.021 -0.657 1.00 0.29 H new ATOM 0 HB ILE A 19 -1.986 0.919 1.246 1.00 0.34 H new ATOM 0 HG12 ILE A 19 -3.731 2.209 2.245 1.00 0.71 H new ATOM 0 HG13 ILE A 19 -2.551 3.334 1.603 1.00 0.71 H new ATOM 0 HG21 ILE A 19 -1.037 2.691 -0.176 1.00 0.47 H new ATOM 0 HG22 ILE A 19 -1.277 1.178 -1.082 1.00 0.47 H new ATOM 0 HG23 ILE A 19 -2.416 2.530 -1.291 1.00 0.47 H new ATOM 0 HD11 ILE A 19 -4.830 4.094 1.136 1.00 0.41 H new ATOM 0 HD12 ILE A 19 -3.974 3.717 -0.379 1.00 0.41 H new ATOM 0 HD13 ILE A 19 -5.173 2.575 0.274 1.00 0.41 H new ATOM 118 N HIS A 20 -3.425 -0.841 -2.002 1.00 0.31 N ATOM 119 CA HIS A 20 -2.839 -1.874 -2.848 1.00 0.35 C ATOM 120 C HIS A 20 -1.570 -1.367 -3.524 1.00 0.38 C ATOM 121 O HIS A 20 -1.625 -0.524 -4.420 1.00 0.69 O ATOM 122 CB HIS A 20 -3.847 -2.327 -3.907 1.00 0.40 C ATOM 123 CG HIS A 20 -3.551 -3.681 -4.474 1.00 0.67 C ATOM 124 ND1 HIS A 20 -3.913 -4.059 -5.749 1.00 1.25 N ATOM 125 CD2 HIS A 20 -2.921 -4.751 -3.932 1.00 0.71 C ATOM 126 CE1 HIS A 20 -3.521 -5.301 -5.967 1.00 1.52 C ATOM 127 NE2 HIS A 20 -2.916 -5.744 -4.880 1.00 1.19 N ATOM 0 H HIS A 20 -4.177 -0.311 -2.442 1.00 0.31 H new ATOM 0 HA HIS A 20 -2.579 -2.723 -2.216 1.00 0.35 H new ATOM 0 HB2 HIS A 20 -4.844 -2.336 -3.467 1.00 0.40 H new ATOM 0 HB3 HIS A 20 -3.863 -1.598 -4.717 1.00 0.40 H new ATOM 0 HD1 HIS A 20 -4.407 -3.471 -6.420 1.00 1.25 H new ATOM 0 HD2 HIS A 20 -2.501 -4.812 -2.939 1.00 0.71 H new ATOM 0 HE1 HIS A 20 -3.670 -5.860 -6.879 1.00 1.52 H new ATOM 136 N ILE A 21 -0.427 -1.886 -3.088 1.00 0.31 N ATOM 137 CA ILE A 21 0.857 -1.488 -3.651 1.00 0.31 C ATOM 138 C ILE A 21 1.165 -2.266 -4.925 1.00 0.33 C ATOM 139 O ILE A 21 1.213 -3.496 -4.917 1.00 0.46 O ATOM 140 CB ILE A 21 2.002 -1.704 -2.643 1.00 0.30 C ATOM 141 CG1 ILE A 21 1.614 -1.152 -1.270 1.00 0.46 C ATOM 142 CG2 ILE A 21 3.280 -1.048 -3.143 1.00 0.36 C ATOM 143 CD1 ILE A 21 2.789 -0.988 -0.331 1.00 0.95 C ATOM 0 H ILE A 21 -0.364 -2.583 -2.346 1.00 0.31 H new ATOM 0 HA ILE A 21 0.783 -0.426 -3.886 1.00 0.31 H new ATOM 0 HB ILE A 21 2.182 -2.775 -2.545 1.00 0.30 H new ATOM 0 HG12 ILE A 21 1.126 -0.186 -1.400 1.00 0.46 H new ATOM 0 HG13 ILE A 21 0.884 -1.819 -0.812 1.00 0.46 H new ATOM 0 HG21 ILE A 21 4.079 -1.210 -2.420 1.00 0.36 H new ATOM 0 HG22 ILE A 21 3.563 -1.486 -4.100 1.00 0.36 H new ATOM 0 HG23 ILE A 21 3.115 0.022 -3.268 1.00 0.36 H new ATOM 0 HD11 ILE A 21 2.440 -0.593 0.623 1.00 0.95 H new ATOM 0 HD12 ILE A 21 3.264 -1.956 -0.171 1.00 0.95 H new ATOM 0 HD13 ILE A 21 3.510 -0.297 -0.768 1.00 0.95 H new ATOM 155 N ARG A 22 1.375 -1.542 -6.019 1.00 0.33 N ATOM 156 CA ARG A 22 1.680 -2.166 -7.301 1.00 0.38 C ATOM 157 C ARG A 22 3.165 -2.040 -7.623 1.00 0.37 C ATOM 158 O ARG A 22 3.915 -1.390 -6.895 1.00 0.38 O ATOM 159 CB ARG A 22 0.848 -1.530 -8.415 1.00 0.47 C ATOM 160 CG ARG A 22 0.211 -2.543 -9.352 1.00 1.29 C ATOM 161 CD ARG A 22 -0.562 -1.861 -10.469 1.00 1.45 C ATOM 162 NE ARG A 22 -1.557 -2.747 -11.066 1.00 1.77 N ATOM 163 CZ ARG A 22 -1.275 -3.647 -12.002 1.00 2.13 C ATOM 164 NH1 ARG A 22 -0.032 -3.777 -12.446 1.00 2.45 N ATOM 165 NH2 ARG A 22 -2.234 -4.418 -12.495 1.00 2.83 N ATOM 0 H ARG A 22 1.340 -0.523 -6.044 1.00 0.33 H new ATOM 0 HA ARG A 22 1.428 -3.224 -7.232 1.00 0.38 H new ATOM 0 HB2 ARG A 22 0.065 -0.918 -7.968 1.00 0.47 H new ATOM 0 HB3 ARG A 22 1.483 -0.861 -8.995 1.00 0.47 H new ATOM 0 HG2 ARG A 22 0.985 -3.180 -9.780 1.00 1.29 H new ATOM 0 HG3 ARG A 22 -0.459 -3.191 -8.787 1.00 1.29 H new ATOM 0 HD2 ARG A 22 -1.057 -0.972 -10.077 1.00 1.45 H new ATOM 0 HD3 ARG A 22 0.133 -1.526 -11.239 1.00 1.45 H new ATOM 0 HE ARG A 22 -2.523 -2.671 -10.747 1.00 1.77 H new ATOM 0 HH11 ARG A 22 0.709 -3.186 -12.069 1.00 2.45 H new ATOM 0 HH12 ARG A 22 0.183 -4.468 -13.165 1.00 2.45 H new ATOM 0 HH21 ARG A 22 -3.191 -4.321 -12.156 1.00 2.83 H new ATOM 0 HH22 ARG A 22 -2.015 -5.108 -13.213 1.00 2.83 H new ATOM 179 N LYS A 23 3.584 -2.665 -8.718 1.00 0.41 N ATOM 180 CA LYS A 23 4.981 -2.621 -9.132 1.00 0.43 C ATOM 181 C LYS A 23 5.905 -2.805 -7.934 1.00 0.38 C ATOM 182 O LYS A 23 6.927 -2.129 -7.815 1.00 0.46 O ATOM 183 CB LYS A 23 5.288 -1.293 -9.826 1.00 0.47 C ATOM 184 CG LYS A 23 6.128 -1.444 -11.084 1.00 0.76 C ATOM 185 CD LYS A 23 5.402 -0.907 -12.307 1.00 1.51 C ATOM 186 CE LYS A 23 5.494 -1.873 -13.477 1.00 2.00 C ATOM 187 NZ LYS A 23 6.247 -1.290 -14.621 1.00 2.58 N ATOM 0 H LYS A 23 2.977 -3.207 -9.334 1.00 0.41 H new ATOM 0 HA LYS A 23 5.153 -3.437 -9.833 1.00 0.43 H new ATOM 0 HB2 LYS A 23 4.350 -0.801 -10.083 1.00 0.47 H new ATOM 0 HB3 LYS A 23 5.810 -0.639 -9.127 1.00 0.47 H new ATOM 0 HG2 LYS A 23 7.072 -0.914 -10.958 1.00 0.76 H new ATOM 0 HG3 LYS A 23 6.371 -2.496 -11.236 1.00 0.76 H new ATOM 0 HD2 LYS A 23 4.355 -0.730 -12.061 1.00 1.51 H new ATOM 0 HD3 LYS A 23 5.830 0.054 -12.593 1.00 1.51 H new ATOM 0 HE2 LYS A 23 5.982 -2.792 -13.152 1.00 2.00 H new ATOM 0 HE3 LYS A 23 4.490 -2.144 -13.804 1.00 2.00 H new ATOM 0 HZ1 LYS A 23 6.287 -1.980 -15.398 1.00 2.58 H new ATOM 0 HZ2 LYS A 23 5.768 -0.427 -14.949 1.00 2.58 H new ATOM 0 HZ3 LYS A 23 7.213 -1.055 -14.317 1.00 2.58 H new ATOM 201 N LEU A 24 5.540 -3.725 -7.048 1.00 0.42 N ATOM 202 CA LEU A 24 6.336 -3.999 -5.859 1.00 0.38 C ATOM 203 C LEU A 24 6.628 -5.489 -5.738 1.00 0.43 C ATOM 204 O LEU A 24 5.717 -6.315 -5.773 1.00 0.48 O ATOM 205 CB LEU A 24 5.609 -3.507 -4.605 1.00 0.31 C ATOM 206 CG LEU A 24 6.130 -4.083 -3.285 1.00 0.42 C ATOM 207 CD1 LEU A 24 7.258 -3.225 -2.735 1.00 1.20 C ATOM 208 CD2 LEU A 24 5.002 -4.195 -2.269 1.00 1.17 C ATOM 0 H LEU A 24 4.697 -4.294 -7.131 1.00 0.42 H new ATOM 0 HA LEU A 24 7.281 -3.465 -5.953 1.00 0.38 H new ATOM 0 HB2 LEU A 24 5.683 -2.420 -4.564 1.00 0.31 H new ATOM 0 HB3 LEU A 24 4.551 -3.751 -4.698 1.00 0.31 H new ATOM 0 HG LEU A 24 6.521 -5.082 -3.478 1.00 0.42 H new ATOM 0 HD11 LEU A 24 7.615 -3.651 -1.797 1.00 1.20 H new ATOM 0 HD12 LEU A 24 8.076 -3.195 -3.454 1.00 1.20 H new ATOM 0 HD13 LEU A 24 6.893 -2.213 -2.559 1.00 1.20 H new ATOM 0 HD21 LEU A 24 5.391 -4.606 -1.337 1.00 1.17 H new ATOM 0 HD22 LEU A 24 4.581 -3.207 -2.082 1.00 1.17 H new ATOM 0 HD23 LEU A 24 4.225 -4.852 -2.659 1.00 1.17 H new ATOM 220 N PRO A 25 7.910 -5.850 -5.592 1.00 0.55 N ATOM 221 CA PRO A 25 8.323 -7.246 -5.463 1.00 0.63 C ATOM 222 C PRO A 25 8.019 -7.806 -4.081 1.00 0.52 C ATOM 223 O PRO A 25 8.928 -8.029 -3.280 1.00 0.60 O ATOM 224 CB PRO A 25 9.832 -7.186 -5.699 1.00 0.81 C ATOM 225 CG PRO A 25 10.229 -5.822 -5.248 1.00 1.05 C ATOM 226 CD PRO A 25 9.055 -4.922 -5.534 1.00 0.72 C ATOM 0 HA PRO A 25 7.796 -7.900 -6.158 1.00 0.63 H new ATOM 0 HB2 PRO A 25 10.353 -7.958 -5.133 1.00 0.81 H new ATOM 0 HB3 PRO A 25 10.075 -7.343 -6.750 1.00 0.81 H new ATOM 0 HG2 PRO A 25 10.471 -5.819 -4.185 1.00 1.05 H new ATOM 0 HG3 PRO A 25 11.118 -5.481 -5.778 1.00 1.05 H new ATOM 0 HD2 PRO A 25 8.925 -4.173 -4.753 1.00 0.72 H new ATOM 0 HD3 PRO A 25 9.182 -4.384 -6.473 1.00 0.72 H new ATOM 234 N ILE A 26 6.735 -8.027 -3.804 1.00 0.45 N ATOM 235 CA ILE A 26 6.311 -8.557 -2.514 1.00 0.42 C ATOM 236 C ILE A 26 7.413 -9.397 -1.884 1.00 0.51 C ATOM 237 O ILE A 26 7.745 -10.478 -2.370 1.00 0.75 O ATOM 238 CB ILE A 26 5.030 -9.402 -2.641 1.00 0.53 C ATOM 239 CG1 ILE A 26 3.826 -8.499 -2.913 1.00 1.02 C ATOM 240 CG2 ILE A 26 4.807 -10.221 -1.380 1.00 0.53 C ATOM 241 CD1 ILE A 26 3.651 -7.401 -1.886 1.00 2.15 C ATOM 0 H ILE A 26 5.972 -7.847 -4.457 1.00 0.45 H new ATOM 0 HA ILE A 26 6.099 -7.702 -1.872 1.00 0.42 H new ATOM 0 HB ILE A 26 5.147 -10.088 -3.480 1.00 0.53 H new ATOM 0 HG12 ILE A 26 3.935 -8.049 -3.900 1.00 1.02 H new ATOM 0 HG13 ILE A 26 2.923 -9.109 -2.939 1.00 1.02 H new ATOM 0 HG21 ILE A 26 3.898 -10.812 -1.486 1.00 0.53 H new ATOM 0 HG22 ILE A 26 5.656 -10.886 -1.223 1.00 0.53 H new ATOM 0 HG23 ILE A 26 4.707 -9.552 -0.525 1.00 0.53 H new ATOM 0 HD11 ILE A 26 2.779 -6.800 -2.141 1.00 2.15 H new ATOM 0 HD12 ILE A 26 3.510 -7.844 -0.900 1.00 2.15 H new ATOM 0 HD13 ILE A 26 4.538 -6.768 -1.876 1.00 2.15 H new ATOM 253 N ASP A 27 7.981 -8.871 -0.808 1.00 0.75 N ATOM 254 CA ASP A 27 9.061 -9.526 -0.089 1.00 0.92 C ATOM 255 C ASP A 27 10.010 -8.475 0.467 1.00 0.91 C ATOM 256 O ASP A 27 10.782 -8.740 1.389 1.00 1.01 O ATOM 257 CB ASP A 27 9.820 -10.490 -1.002 1.00 1.06 C ATOM 258 CG ASP A 27 11.182 -10.860 -0.448 1.00 1.46 C ATOM 259 OD1 ASP A 27 11.233 -11.563 0.583 1.00 1.74 O ATOM 260 OD2 ASP A 27 12.198 -10.446 -1.045 1.00 2.16 O ATOM 0 H ASP A 27 7.704 -7.974 -0.409 1.00 0.75 H new ATOM 0 HA ASP A 27 8.635 -10.104 0.731 1.00 0.92 H new ATOM 0 HB2 ASP A 27 9.229 -11.395 -1.141 1.00 1.06 H new ATOM 0 HB3 ASP A 27 9.942 -10.035 -1.985 1.00 1.06 H new ATOM 265 N VAL A 28 9.931 -7.272 -0.097 1.00 0.86 N ATOM 266 CA VAL A 28 10.761 -6.163 0.340 1.00 0.88 C ATOM 267 C VAL A 28 10.632 -5.983 1.850 1.00 0.93 C ATOM 268 O VAL A 28 10.096 -6.854 2.535 1.00 1.61 O ATOM 269 CB VAL A 28 10.363 -4.865 -0.396 1.00 0.89 C ATOM 270 CG1 VAL A 28 9.179 -4.194 0.282 1.00 1.47 C ATOM 271 CG2 VAL A 28 11.546 -3.914 -0.507 1.00 1.55 C ATOM 0 H VAL A 28 9.295 -7.044 -0.862 1.00 0.86 H new ATOM 0 HA VAL A 28 11.801 -6.385 0.099 1.00 0.88 H new ATOM 0 HB VAL A 28 10.058 -5.134 -1.407 1.00 0.89 H new ATOM 0 HG11 VAL A 28 8.920 -3.283 -0.257 1.00 1.47 H new ATOM 0 HG12 VAL A 28 8.326 -4.872 0.279 1.00 1.47 H new ATOM 0 HG13 VAL A 28 9.441 -3.945 1.310 1.00 1.47 H new ATOM 0 HG21 VAL A 28 11.237 -3.009 -1.029 1.00 1.55 H new ATOM 0 HG22 VAL A 28 11.899 -3.655 0.491 1.00 1.55 H new ATOM 0 HG23 VAL A 28 12.350 -4.397 -1.062 1.00 1.55 H new ATOM 281 N THR A 29 11.124 -4.869 2.376 1.00 0.48 N ATOM 282 CA THR A 29 11.049 -4.628 3.810 1.00 0.45 C ATOM 283 C THR A 29 9.891 -3.707 4.168 1.00 0.45 C ATOM 284 O THR A 29 9.556 -2.788 3.421 1.00 0.49 O ATOM 285 CB THR A 29 12.357 -4.022 4.350 1.00 0.45 C ATOM 286 OG1 THR A 29 12.548 -2.708 3.813 1.00 0.45 O ATOM 287 CG2 THR A 29 13.548 -4.899 3.993 1.00 0.57 C ATOM 0 H THR A 29 11.574 -4.127 1.839 1.00 0.48 H new ATOM 0 HA THR A 29 10.885 -5.600 4.275 1.00 0.45 H new ATOM 0 HB THR A 29 12.282 -3.962 5.436 1.00 0.45 H new ATOM 0 HG1 THR A 29 12.778 -2.089 4.537 1.00 0.45 H new ATOM 0 HG21 THR A 29 14.461 -4.450 4.385 1.00 0.57 H new ATOM 0 HG22 THR A 29 13.414 -5.889 4.429 1.00 0.57 H new ATOM 0 HG23 THR A 29 13.623 -4.987 2.909 1.00 0.57 H new ATOM 295 N GLU A 30 9.286 -3.962 5.324 1.00 0.46 N ATOM 296 CA GLU A 30 8.168 -3.158 5.797 1.00 0.51 C ATOM 297 C GLU A 30 8.644 -1.770 6.205 1.00 0.50 C ATOM 298 O GLU A 30 8.045 -0.762 5.829 1.00 0.55 O ATOM 299 CB GLU A 30 7.482 -3.845 6.980 1.00 0.59 C ATOM 300 CG GLU A 30 6.720 -5.103 6.596 1.00 0.80 C ATOM 301 CD GLU A 30 7.252 -6.341 7.291 1.00 1.31 C ATOM 302 OE1 GLU A 30 8.327 -6.253 7.921 1.00 2.01 O ATOM 303 OE2 GLU A 30 6.594 -7.399 7.205 1.00 1.78 O ATOM 0 H GLU A 30 9.553 -4.721 5.951 1.00 0.46 H new ATOM 0 HA GLU A 30 7.450 -3.056 4.983 1.00 0.51 H new ATOM 0 HB2 GLU A 30 8.234 -4.100 7.727 1.00 0.59 H new ATOM 0 HB3 GLU A 30 6.793 -3.142 7.448 1.00 0.59 H new ATOM 0 HG2 GLU A 30 5.666 -4.975 6.845 1.00 0.80 H new ATOM 0 HG3 GLU A 30 6.778 -5.243 5.517 1.00 0.80 H new ATOM 310 N GLY A 31 9.730 -1.724 6.970 1.00 0.51 N ATOM 311 CA GLY A 31 10.271 -0.452 7.405 1.00 0.54 C ATOM 312 C GLY A 31 10.218 0.590 6.308 1.00 0.51 C ATOM 313 O GLY A 31 10.115 1.786 6.579 1.00 0.56 O ATOM 0 H GLY A 31 10.243 -2.543 7.295 1.00 0.51 H new ATOM 0 HA2 GLY A 31 9.712 -0.097 8.270 1.00 0.54 H new ATOM 0 HA3 GLY A 31 11.304 -0.588 7.727 1.00 0.54 H new ATOM 317 N GLU A 32 10.281 0.130 5.063 1.00 0.50 N ATOM 318 CA GLU A 32 10.232 1.023 3.913 1.00 0.54 C ATOM 319 C GLU A 32 8.788 1.353 3.555 1.00 0.48 C ATOM 320 O GLU A 32 8.397 2.520 3.527 1.00 0.51 O ATOM 321 CB GLU A 32 10.939 0.388 2.715 1.00 0.64 C ATOM 322 CG GLU A 32 12.395 0.804 2.579 1.00 1.02 C ATOM 323 CD GLU A 32 13.351 -0.230 3.140 1.00 1.73 C ATOM 324 OE1 GLU A 32 13.367 -0.415 4.376 1.00 2.48 O ATOM 325 OE2 GLU A 32 14.084 -0.854 2.345 1.00 2.35 O ATOM 0 H GLU A 32 10.366 -0.858 4.825 1.00 0.50 H new ATOM 0 HA GLU A 32 10.747 1.948 4.174 1.00 0.54 H new ATOM 0 HB2 GLU A 32 10.886 -0.697 2.806 1.00 0.64 H new ATOM 0 HB3 GLU A 32 10.406 0.658 1.804 1.00 0.64 H new ATOM 0 HG2 GLU A 32 12.624 0.972 1.527 1.00 1.02 H new ATOM 0 HG3 GLU A 32 12.548 1.752 3.094 1.00 1.02 H new ATOM 332 N VAL A 33 7.995 0.318 3.289 1.00 0.45 N ATOM 333 CA VAL A 33 6.592 0.507 2.942 1.00 0.47 C ATOM 334 C VAL A 33 5.899 1.390 3.974 1.00 0.40 C ATOM 335 O VAL A 33 5.230 2.365 3.627 1.00 0.50 O ATOM 336 CB VAL A 33 5.848 -0.838 2.849 1.00 0.50 C ATOM 337 CG1 VAL A 33 4.397 -0.620 2.449 1.00 0.58 C ATOM 338 CG2 VAL A 33 6.546 -1.767 1.867 1.00 0.60 C ATOM 0 H VAL A 33 8.300 -0.655 3.307 1.00 0.45 H new ATOM 0 HA VAL A 33 6.564 0.991 1.966 1.00 0.47 H new ATOM 0 HB VAL A 33 5.862 -1.309 3.832 1.00 0.50 H new ATOM 0 HG11 VAL A 33 3.888 -1.582 2.389 1.00 0.58 H new ATOM 0 HG12 VAL A 33 3.904 0.005 3.194 1.00 0.58 H new ATOM 0 HG13 VAL A 33 4.357 -0.127 1.478 1.00 0.58 H new ATOM 0 HG21 VAL A 33 6.006 -2.713 1.814 1.00 0.60 H new ATOM 0 HG22 VAL A 33 6.566 -1.305 0.880 1.00 0.60 H new ATOM 0 HG23 VAL A 33 7.567 -1.950 2.202 1.00 0.60 H new ATOM 348 N ILE A 34 6.072 1.047 5.246 1.00 0.29 N ATOM 349 CA ILE A 34 5.476 1.807 6.330 1.00 0.30 C ATOM 350 C ILE A 34 6.152 3.168 6.465 1.00 0.28 C ATOM 351 O ILE A 34 5.496 4.175 6.731 1.00 0.33 O ATOM 352 CB ILE A 34 5.583 1.043 7.663 1.00 0.35 C ATOM 353 CG1 ILE A 34 4.471 -0.001 7.769 1.00 0.68 C ATOM 354 CG2 ILE A 34 5.520 2.009 8.830 1.00 0.47 C ATOM 355 CD1 ILE A 34 4.983 -1.422 7.863 1.00 0.64 C ATOM 0 H ILE A 34 6.623 0.244 5.549 1.00 0.29 H new ATOM 0 HA ILE A 34 4.422 1.953 6.093 1.00 0.30 H new ATOM 0 HB ILE A 34 6.543 0.527 7.693 1.00 0.35 H new ATOM 0 HG12 ILE A 34 3.862 0.216 8.647 1.00 0.68 H new ATOM 0 HG13 ILE A 34 3.819 0.085 6.900 1.00 0.68 H new ATOM 0 HG21 ILE A 34 5.597 1.455 9.766 1.00 0.47 H new ATOM 0 HG22 ILE A 34 6.344 2.719 8.760 1.00 0.47 H new ATOM 0 HG23 ILE A 34 4.573 2.549 8.805 1.00 0.47 H new ATOM 0 HD11 ILE A 34 4.140 -2.109 7.936 1.00 0.64 H new ATOM 0 HD12 ILE A 34 5.567 -1.658 6.974 1.00 0.64 H new ATOM 0 HD13 ILE A 34 5.611 -1.525 8.748 1.00 0.64 H new ATOM 367 N SER A 35 7.468 3.190 6.272 1.00 0.29 N ATOM 368 CA SER A 35 8.229 4.429 6.364 1.00 0.33 C ATOM 369 C SER A 35 7.563 5.523 5.539 1.00 0.32 C ATOM 370 O SER A 35 7.515 6.683 5.947 1.00 0.38 O ATOM 371 CB SER A 35 9.664 4.211 5.881 1.00 0.43 C ATOM 372 OG SER A 35 10.156 5.356 5.207 1.00 1.31 O ATOM 0 H SER A 35 8.027 2.366 6.052 1.00 0.29 H new ATOM 0 HA SER A 35 8.253 4.741 7.408 1.00 0.33 H new ATOM 0 HB2 SER A 35 10.306 3.982 6.731 1.00 0.43 H new ATOM 0 HB3 SER A 35 9.699 3.350 5.214 1.00 0.43 H new ATOM 0 HG SER A 35 11.075 5.191 4.910 1.00 1.31 H new ATOM 378 N LEU A 36 7.042 5.140 4.378 1.00 0.34 N ATOM 379 CA LEU A 36 6.367 6.082 3.495 1.00 0.41 C ATOM 380 C LEU A 36 5.011 6.470 4.071 1.00 0.41 C ATOM 381 O LEU A 36 4.595 7.625 3.986 1.00 0.52 O ATOM 382 CB LEU A 36 6.189 5.472 2.103 1.00 0.50 C ATOM 383 CG LEU A 36 7.372 5.667 1.154 1.00 0.56 C ATOM 384 CD1 LEU A 36 7.303 4.674 0.004 1.00 1.49 C ATOM 385 CD2 LEU A 36 7.402 7.094 0.627 1.00 1.28 C ATOM 0 H LEU A 36 7.075 4.183 4.027 1.00 0.34 H new ATOM 0 HA LEU A 36 6.982 6.978 3.411 1.00 0.41 H new ATOM 0 HB2 LEU A 36 6.003 4.404 2.212 1.00 0.50 H new ATOM 0 HB3 LEU A 36 5.300 5.905 1.644 1.00 0.50 H new ATOM 0 HG LEU A 36 8.292 5.486 1.709 1.00 0.56 H new ATOM 0 HD11 LEU A 36 8.153 4.828 -0.661 1.00 1.49 H new ATOM 0 HD12 LEU A 36 7.330 3.658 0.398 1.00 1.49 H new ATOM 0 HD13 LEU A 36 6.377 4.823 -0.551 1.00 1.49 H new ATOM 0 HD21 LEU A 36 8.250 7.215 -0.047 1.00 1.28 H new ATOM 0 HD22 LEU A 36 6.478 7.302 0.088 1.00 1.28 H new ATOM 0 HD23 LEU A 36 7.500 7.788 1.462 1.00 1.28 H new ATOM 397 N GLY A 37 4.329 5.495 4.663 1.00 0.39 N ATOM 398 CA GLY A 37 3.028 5.751 5.252 1.00 0.43 C ATOM 399 C GLY A 37 3.123 6.574 6.521 1.00 0.42 C ATOM 400 O GLY A 37 2.145 7.193 6.942 1.00 0.52 O ATOM 0 H GLY A 37 4.654 4.532 4.745 1.00 0.39 H new ATOM 0 HA2 GLY A 37 2.401 6.273 4.529 1.00 0.43 H new ATOM 0 HA3 GLY A 37 2.538 4.802 5.473 1.00 0.43 H new ATOM 404 N LEU A 38 4.304 6.583 7.132 1.00 0.38 N ATOM 405 CA LEU A 38 4.524 7.337 8.361 1.00 0.43 C ATOM 406 C LEU A 38 3.851 8.704 8.285 1.00 0.41 C ATOM 407 O LEU A 38 2.972 9.020 9.086 1.00 0.45 O ATOM 408 CB LEU A 38 6.022 7.505 8.620 1.00 0.50 C ATOM 409 CG LEU A 38 6.555 6.755 9.842 1.00 0.73 C ATOM 410 CD1 LEU A 38 5.844 5.420 10.001 1.00 1.31 C ATOM 411 CD2 LEU A 38 8.058 6.550 9.725 1.00 1.50 C ATOM 0 H LEU A 38 5.123 6.077 6.796 1.00 0.38 H new ATOM 0 HA LEU A 38 4.082 6.779 9.186 1.00 0.43 H new ATOM 0 HB2 LEU A 38 6.568 7.168 7.739 1.00 0.50 H new ATOM 0 HB3 LEU A 38 6.238 8.567 8.741 1.00 0.50 H new ATOM 0 HG LEU A 38 6.357 7.356 10.730 1.00 0.73 H new ATOM 0 HD11 LEU A 38 6.236 4.901 10.875 1.00 1.31 H new ATOM 0 HD12 LEU A 38 4.775 5.590 10.129 1.00 1.31 H new ATOM 0 HD13 LEU A 38 6.010 4.811 9.112 1.00 1.31 H new ATOM 0 HD21 LEU A 38 8.422 6.015 10.602 1.00 1.50 H new ATOM 0 HD22 LEU A 38 8.277 5.969 8.829 1.00 1.50 H new ATOM 0 HD23 LEU A 38 8.553 7.519 9.660 1.00 1.50 H new ATOM 423 N PRO A 39 4.257 9.530 7.310 1.00 0.40 N ATOM 424 CA PRO A 39 3.691 10.869 7.119 1.00 0.45 C ATOM 425 C PRO A 39 2.209 10.816 6.769 1.00 0.42 C ATOM 426 O PRO A 39 1.433 11.684 7.168 1.00 0.54 O ATOM 427 CB PRO A 39 4.500 11.444 5.950 1.00 0.51 C ATOM 428 CG PRO A 39 5.062 10.255 5.249 1.00 0.51 C ATOM 429 CD PRO A 39 5.294 9.221 6.313 1.00 0.39 C ATOM 0 HA PRO A 39 3.753 11.472 8.025 1.00 0.45 H new ATOM 0 HB2 PRO A 39 3.868 12.033 5.285 1.00 0.51 H new ATOM 0 HB3 PRO A 39 5.292 12.104 6.305 1.00 0.51 H new ATOM 0 HG2 PRO A 39 4.372 9.887 4.490 1.00 0.51 H new ATOM 0 HG3 PRO A 39 5.992 10.506 4.739 1.00 0.51 H new ATOM 0 HD2 PRO A 39 5.188 8.209 5.922 1.00 0.39 H new ATOM 0 HD3 PRO A 39 6.296 9.296 6.737 1.00 0.39 H new ATOM 437 N PHE A 40 1.824 9.787 6.023 1.00 0.35 N ATOM 438 CA PHE A 40 0.434 9.610 5.620 1.00 0.37 C ATOM 439 C PHE A 40 -0.467 9.474 6.841 1.00 0.38 C ATOM 440 O PHE A 40 -1.622 9.897 6.826 1.00 0.59 O ATOM 441 CB PHE A 40 0.297 8.373 4.731 1.00 0.40 C ATOM 442 CG PHE A 40 1.057 8.479 3.439 1.00 0.44 C ATOM 443 CD1 PHE A 40 1.420 9.717 2.933 1.00 1.23 C ATOM 444 CD2 PHE A 40 1.410 7.340 2.733 1.00 1.28 C ATOM 445 CE1 PHE A 40 2.121 9.817 1.747 1.00 1.28 C ATOM 446 CE2 PHE A 40 2.111 7.434 1.546 1.00 1.33 C ATOM 447 CZ PHE A 40 2.467 8.674 1.052 1.00 0.64 C ATOM 0 H PHE A 40 2.456 9.062 5.685 1.00 0.35 H new ATOM 0 HA PHE A 40 0.125 10.491 5.057 1.00 0.37 H new ATOM 0 HB2 PHE A 40 0.649 7.499 5.280 1.00 0.40 H new ATOM 0 HB3 PHE A 40 -0.758 8.208 4.511 1.00 0.40 H new ATOM 0 HD1 PHE A 40 1.152 10.614 3.472 1.00 1.23 H new ATOM 0 HD2 PHE A 40 1.134 6.368 3.115 1.00 1.28 H new ATOM 0 HE1 PHE A 40 2.398 10.788 1.363 1.00 1.28 H new ATOM 0 HE2 PHE A 40 2.380 6.539 1.005 1.00 1.33 H new ATOM 0 HZ PHE A 40 3.015 8.750 0.124 1.00 0.64 H new ATOM 457 N GLY A 41 0.075 8.880 7.899 1.00 0.40 N ATOM 458 CA GLY A 41 -0.686 8.694 9.118 1.00 0.41 C ATOM 459 C GLY A 41 -0.131 7.575 9.975 1.00 0.40 C ATOM 460 O GLY A 41 0.876 7.751 10.661 1.00 0.43 O ATOM 0 H GLY A 41 1.030 8.524 7.933 1.00 0.40 H new ATOM 0 HA2 GLY A 41 -0.685 9.622 9.690 1.00 0.41 H new ATOM 0 HA3 GLY A 41 -1.724 8.476 8.866 1.00 0.41 H new ATOM 464 N LYS A 42 -0.786 6.420 9.934 1.00 0.39 N ATOM 465 CA LYS A 42 -0.348 5.268 10.711 1.00 0.41 C ATOM 466 C LYS A 42 -0.725 3.964 10.016 1.00 0.39 C ATOM 467 O LYS A 42 -1.835 3.822 9.503 1.00 0.42 O ATOM 468 CB LYS A 42 -0.962 5.306 12.111 1.00 0.46 C ATOM 469 CG LYS A 42 -0.192 6.176 13.091 1.00 0.70 C ATOM 470 CD LYS A 42 -0.496 5.798 14.531 1.00 1.24 C ATOM 471 CE LYS A 42 0.673 6.115 15.449 1.00 1.90 C ATOM 472 NZ LYS A 42 0.252 6.203 16.875 1.00 2.37 N ATOM 0 H LYS A 42 -1.621 6.257 9.371 1.00 0.39 H new ATOM 0 HA LYS A 42 0.738 5.313 10.795 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -1.986 5.673 12.039 1.00 0.46 H new ATOM 0 HB3 LYS A 42 -1.014 4.290 12.503 1.00 0.46 H new ATOM 0 HG2 LYS A 42 0.877 6.075 12.906 1.00 0.70 H new ATOM 0 HG3 LYS A 42 -0.447 7.223 12.927 1.00 0.70 H new ATOM 0 HD2 LYS A 42 -1.382 6.335 14.870 1.00 1.24 H new ATOM 0 HD3 LYS A 42 -0.727 4.734 14.588 1.00 1.24 H new ATOM 0 HE2 LYS A 42 1.437 5.345 15.343 1.00 1.90 H new ATOM 0 HE3 LYS A 42 1.127 7.058 15.146 1.00 1.90 H new ATOM 0 HZ1 LYS A 42 1.078 6.421 17.468 1.00 2.37 H new ATOM 0 HZ2 LYS A 42 -0.458 6.955 16.981 1.00 2.37 H new ATOM 0 HZ3 LYS A 42 -0.158 5.295 17.173 1.00 2.37 H new ATOM 486 N VAL A 43 0.202 3.013 10.011 1.00 0.39 N ATOM 487 CA VAL A 43 -0.040 1.718 9.388 1.00 0.40 C ATOM 488 C VAL A 43 -0.685 0.760 10.383 1.00 0.43 C ATOM 489 O VAL A 43 -0.131 0.492 11.449 1.00 0.60 O ATOM 490 CB VAL A 43 1.264 1.096 8.854 1.00 0.46 C ATOM 491 CG1 VAL A 43 1.049 -0.363 8.482 1.00 0.49 C ATOM 492 CG2 VAL A 43 1.781 1.888 7.662 1.00 0.47 C ATOM 0 H VAL A 43 1.126 3.114 10.431 1.00 0.39 H new ATOM 0 HA VAL A 43 -0.715 1.882 8.548 1.00 0.40 H new ATOM 0 HB VAL A 43 2.015 1.136 9.643 1.00 0.46 H new ATOM 0 HG11 VAL A 43 1.982 -0.784 8.107 1.00 0.49 H new ATOM 0 HG12 VAL A 43 0.728 -0.919 9.362 1.00 0.49 H new ATOM 0 HG13 VAL A 43 0.283 -0.432 7.710 1.00 0.49 H new ATOM 0 HG21 VAL A 43 2.703 1.435 7.297 1.00 0.47 H new ATOM 0 HG22 VAL A 43 1.034 1.881 6.868 1.00 0.47 H new ATOM 0 HG23 VAL A 43 1.977 2.916 7.966 1.00 0.47 H new ATOM 502 N THR A 44 -1.863 0.257 10.034 1.00 0.38 N ATOM 503 CA THR A 44 -2.587 -0.659 10.906 1.00 0.41 C ATOM 504 C THR A 44 -2.330 -2.114 10.524 1.00 0.40 C ATOM 505 O THR A 44 -2.829 -3.033 11.174 1.00 0.46 O ATOM 506 CB THR A 44 -4.100 -0.384 10.872 1.00 0.49 C ATOM 507 OG1 THR A 44 -4.739 -1.242 9.919 1.00 1.08 O ATOM 508 CG2 THR A 44 -4.361 1.066 10.516 1.00 1.12 C ATOM 0 H THR A 44 -2.336 0.467 9.155 1.00 0.38 H new ATOM 0 HA THR A 44 -2.217 -0.489 11.917 1.00 0.41 H new ATOM 0 HB THR A 44 -4.512 -0.586 11.861 1.00 0.49 H new ATOM 0 HG1 THR A 44 -5.710 -1.211 10.050 1.00 1.08 H new ATOM 0 HG21 THR A 44 -5.436 1.248 10.495 1.00 1.12 H new ATOM 0 HG22 THR A 44 -3.898 1.713 11.261 1.00 1.12 H new ATOM 0 HG23 THR A 44 -3.937 1.282 9.535 1.00 1.12 H new ATOM 516 N ASN A 45 -1.549 -2.317 9.468 1.00 0.39 N ATOM 517 CA ASN A 45 -1.227 -3.661 9.003 1.00 0.41 C ATOM 518 C ASN A 45 -0.506 -3.618 7.659 1.00 0.39 C ATOM 519 O ASN A 45 -0.693 -2.690 6.872 1.00 0.53 O ATOM 520 CB ASN A 45 -2.500 -4.501 8.884 1.00 0.51 C ATOM 521 CG ASN A 45 -2.432 -5.774 9.704 1.00 0.76 C ATOM 522 OD1 ASN A 45 -1.349 -6.238 10.063 1.00 1.47 O ATOM 523 ND2 ASN A 45 -3.591 -6.348 10.003 1.00 1.24 N ATOM 0 H ASN A 45 -1.128 -1.568 8.918 1.00 0.39 H new ATOM 0 HA ASN A 45 -0.563 -4.120 9.735 1.00 0.41 H new ATOM 0 HB2 ASN A 45 -3.355 -3.908 9.209 1.00 0.51 H new ATOM 0 HB3 ASN A 45 -2.668 -4.755 7.837 1.00 0.51 H new ATOM 0 HD21 ASN A 45 -3.608 -7.208 10.551 1.00 1.24 H new ATOM 0 HD22 ASN A 45 -4.465 -5.929 9.685 1.00 1.24 H new ATOM 530 N LEU A 46 0.317 -4.631 7.402 1.00 0.36 N ATOM 531 CA LEU A 46 1.065 -4.712 6.152 1.00 0.40 C ATOM 532 C LEU A 46 1.215 -6.161 5.701 1.00 0.34 C ATOM 533 O LEU A 46 2.065 -6.894 6.207 1.00 0.55 O ATOM 534 CB LEU A 46 2.447 -4.073 6.314 1.00 0.62 C ATOM 535 CG LEU A 46 3.368 -4.203 5.099 1.00 0.61 C ATOM 536 CD1 LEU A 46 2.553 -4.290 3.818 1.00 1.38 C ATOM 537 CD2 LEU A 46 4.336 -3.032 5.039 1.00 1.35 C ATOM 0 H LEU A 46 0.482 -5.407 8.043 1.00 0.36 H new ATOM 0 HA LEU A 46 0.507 -4.167 5.390 1.00 0.40 H new ATOM 0 HB2 LEU A 46 2.317 -3.015 6.540 1.00 0.62 H new ATOM 0 HB3 LEU A 46 2.940 -4.525 7.175 1.00 0.62 H new ATOM 0 HG LEU A 46 3.945 -5.122 5.200 1.00 0.61 H new ATOM 0 HD11 LEU A 46 3.225 -4.382 2.965 1.00 1.38 H new ATOM 0 HD12 LEU A 46 1.900 -5.161 3.861 1.00 1.38 H new ATOM 0 HD13 LEU A 46 1.949 -3.389 3.709 1.00 1.38 H new ATOM 0 HD21 LEU A 46 4.984 -3.140 4.169 1.00 1.35 H new ATOM 0 HD22 LEU A 46 3.776 -2.100 4.961 1.00 1.35 H new ATOM 0 HD23 LEU A 46 4.943 -3.015 5.944 1.00 1.35 H new ATOM 549 N LEU A 47 0.383 -6.568 4.748 1.00 0.34 N ATOM 550 CA LEU A 47 0.424 -7.931 4.230 1.00 0.37 C ATOM 551 C LEU A 47 0.993 -7.959 2.816 1.00 0.36 C ATOM 552 O LEU A 47 0.385 -7.437 1.881 1.00 0.53 O ATOM 553 CB LEU A 47 -0.977 -8.546 4.241 1.00 0.48 C ATOM 554 CG LEU A 47 -1.021 -10.062 4.041 1.00 0.62 C ATOM 555 CD1 LEU A 47 -2.458 -10.556 4.022 1.00 1.35 C ATOM 556 CD2 LEU A 47 -0.304 -10.450 2.757 1.00 1.42 C ATOM 0 H LEU A 47 -0.327 -5.974 4.319 1.00 0.34 H new ATOM 0 HA LEU A 47 1.076 -8.519 4.876 1.00 0.37 H new ATOM 0 HB2 LEU A 47 -1.455 -8.306 5.191 1.00 0.48 H new ATOM 0 HB3 LEU A 47 -1.570 -8.074 3.458 1.00 0.48 H new ATOM 0 HG LEU A 47 -0.508 -10.536 4.878 1.00 0.62 H new ATOM 0 HD11 LEU A 47 -2.469 -11.636 3.879 1.00 1.35 H new ATOM 0 HD12 LEU A 47 -2.940 -10.310 4.968 1.00 1.35 H new ATOM 0 HD13 LEU A 47 -2.997 -10.076 3.205 1.00 1.35 H new ATOM 0 HD21 LEU A 47 -0.345 -11.532 2.630 1.00 1.42 H new ATOM 0 HD22 LEU A 47 -0.789 -9.967 1.909 1.00 1.42 H new ATOM 0 HD23 LEU A 47 0.737 -10.130 2.810 1.00 1.42 H new ATOM 568 N MET A 48 2.163 -8.571 2.666 1.00 0.38 N ATOM 569 CA MET A 48 2.814 -8.668 1.365 1.00 0.38 C ATOM 570 C MET A 48 2.396 -9.945 0.642 1.00 0.41 C ATOM 571 O MET A 48 2.978 -11.008 0.855 1.00 0.55 O ATOM 572 CB MET A 48 4.336 -8.634 1.525 1.00 0.44 C ATOM 573 CG MET A 48 4.810 -7.790 2.699 1.00 0.61 C ATOM 574 SD MET A 48 5.449 -6.183 2.188 1.00 0.84 S ATOM 575 CE MET A 48 7.096 -6.629 1.640 1.00 0.38 C ATOM 0 H MET A 48 2.680 -9.007 3.430 1.00 0.38 H new ATOM 0 HA MET A 48 2.501 -7.812 0.767 1.00 0.38 H new ATOM 0 HB2 MET A 48 4.702 -9.653 1.651 1.00 0.44 H new ATOM 0 HB3 MET A 48 4.780 -8.247 0.608 1.00 0.44 H new ATOM 0 HG2 MET A 48 3.983 -7.643 3.393 1.00 0.61 H new ATOM 0 HG3 MET A 48 5.587 -8.330 3.239 1.00 0.61 H new ATOM 0 HE1 MET A 48 7.819 -5.923 2.048 1.00 0.38 H new ATOM 0 HE2 MET A 48 7.335 -7.634 1.987 1.00 0.38 H new ATOM 0 HE3 MET A 48 7.137 -6.602 0.551 1.00 0.38 H new ATOM 585 N LEU A 49 1.385 -9.832 -0.214 1.00 0.47 N ATOM 586 CA LEU A 49 0.891 -10.979 -0.969 1.00 0.53 C ATOM 587 C LEU A 49 1.854 -11.344 -2.093 1.00 0.49 C ATOM 588 O LEU A 49 1.773 -10.801 -3.195 1.00 0.50 O ATOM 589 CB LEU A 49 -0.494 -10.680 -1.544 1.00 0.60 C ATOM 590 CG LEU A 49 -1.400 -11.900 -1.718 1.00 0.99 C ATOM 591 CD1 LEU A 49 -2.818 -11.581 -1.269 1.00 1.52 C ATOM 592 CD2 LEU A 49 -1.390 -12.370 -3.165 1.00 1.78 C ATOM 0 H LEU A 49 0.892 -8.959 -0.402 1.00 0.47 H new ATOM 0 HA LEU A 49 0.817 -11.827 -0.288 1.00 0.53 H new ATOM 0 HB2 LEU A 49 -0.995 -9.965 -0.892 1.00 0.60 H new ATOM 0 HB3 LEU A 49 -0.372 -10.196 -2.513 1.00 0.60 H new ATOM 0 HG LEU A 49 -1.016 -12.706 -1.093 1.00 0.99 H new ATOM 0 HD11 LEU A 49 -3.448 -12.461 -1.400 1.00 1.52 H new ATOM 0 HD12 LEU A 49 -2.811 -11.294 -0.218 1.00 1.52 H new ATOM 0 HD13 LEU A 49 -3.213 -10.760 -1.867 1.00 1.52 H new ATOM 0 HD21 LEU A 49 -2.040 -13.239 -3.270 1.00 1.78 H new ATOM 0 HD22 LEU A 49 -1.749 -11.568 -3.810 1.00 1.78 H new ATOM 0 HD23 LEU A 49 -0.374 -12.640 -3.453 1.00 1.78 H new ATOM 604 N LYS A 50 2.767 -12.267 -1.806 1.00 0.58 N ATOM 605 CA LYS A 50 3.749 -12.706 -2.791 1.00 0.63 C ATOM 606 C LYS A 50 3.072 -13.121 -4.094 1.00 0.76 C ATOM 607 O LYS A 50 3.714 -13.193 -5.142 1.00 1.64 O ATOM 608 CB LYS A 50 4.574 -13.870 -2.237 1.00 0.73 C ATOM 609 CG LYS A 50 5.145 -13.609 -0.851 1.00 1.05 C ATOM 610 CD LYS A 50 6.547 -13.025 -0.926 1.00 1.02 C ATOM 611 CE LYS A 50 6.784 -12.003 0.175 1.00 1.08 C ATOM 612 NZ LYS A 50 7.157 -12.650 1.463 1.00 1.53 N ATOM 0 H LYS A 50 2.847 -12.726 -0.898 1.00 0.58 H new ATOM 0 HA LYS A 50 4.412 -11.867 -3.001 1.00 0.63 H new ATOM 0 HB2 LYS A 50 3.949 -14.762 -2.201 1.00 0.73 H new ATOM 0 HB3 LYS A 50 5.393 -14.083 -2.924 1.00 0.73 H new ATOM 0 HG2 LYS A 50 4.493 -12.923 -0.311 1.00 1.05 H new ATOM 0 HG3 LYS A 50 5.167 -14.540 -0.285 1.00 1.05 H new ATOM 0 HD2 LYS A 50 7.281 -13.827 -0.844 1.00 1.02 H new ATOM 0 HD3 LYS A 50 6.695 -12.555 -1.898 1.00 1.02 H new ATOM 0 HE2 LYS A 50 7.575 -11.318 -0.130 1.00 1.08 H new ATOM 0 HE3 LYS A 50 5.883 -11.406 0.316 1.00 1.08 H new ATOM 0 HZ1 LYS A 50 7.310 -11.919 2.187 1.00 1.53 H new ATOM 0 HZ2 LYS A 50 6.391 -13.284 1.767 1.00 1.53 H new ATOM 0 HZ3 LYS A 50 8.031 -13.199 1.335 1.00 1.53 H new ATOM 626 N GLY A 51 1.773 -13.394 -4.020 1.00 0.89 N ATOM 627 CA GLY A 51 1.030 -13.799 -5.200 1.00 1.01 C ATOM 628 C GLY A 51 1.536 -13.133 -6.465 1.00 1.06 C ATOM 629 O GLY A 51 2.484 -13.609 -7.089 1.00 2.03 O ATOM 0 H GLY A 51 1.221 -13.342 -3.164 1.00 0.89 H new ATOM 0 HA2 GLY A 51 1.096 -14.881 -5.312 1.00 1.01 H new ATOM 0 HA3 GLY A 51 -0.024 -13.556 -5.062 1.00 1.01 H new ATOM 633 N LYS A 52 0.901 -12.029 -6.847 1.00 0.79 N ATOM 634 CA LYS A 52 1.291 -11.298 -8.047 1.00 0.72 C ATOM 635 C LYS A 52 1.978 -9.984 -7.687 1.00 0.74 C ATOM 636 O LYS A 52 1.556 -8.912 -8.120 1.00 1.27 O ATOM 637 CB LYS A 52 0.068 -11.023 -8.922 1.00 0.72 C ATOM 638 CG LYS A 52 -0.515 -12.272 -9.563 1.00 1.20 C ATOM 639 CD LYS A 52 -1.385 -11.929 -10.760 1.00 1.70 C ATOM 640 CE LYS A 52 -2.585 -12.857 -10.860 1.00 2.54 C ATOM 641 NZ LYS A 52 -3.198 -12.830 -12.217 1.00 3.29 N ATOM 0 H LYS A 52 0.114 -11.621 -6.342 1.00 0.79 H new ATOM 0 HA LYS A 52 1.997 -11.915 -8.603 1.00 0.72 H new ATOM 0 HB2 LYS A 52 -0.701 -10.543 -8.317 1.00 0.72 H new ATOM 0 HB3 LYS A 52 0.344 -10.317 -9.706 1.00 0.72 H new ATOM 0 HG2 LYS A 52 0.293 -12.932 -9.877 1.00 1.20 H new ATOM 0 HG3 LYS A 52 -1.105 -12.818 -8.827 1.00 1.20 H new ATOM 0 HD2 LYS A 52 -1.727 -10.897 -10.679 1.00 1.70 H new ATOM 0 HD3 LYS A 52 -0.793 -11.998 -11.673 1.00 1.70 H new ATOM 0 HE2 LYS A 52 -2.277 -13.875 -10.621 1.00 2.54 H new ATOM 0 HE3 LYS A 52 -3.330 -12.567 -10.119 1.00 2.54 H new ATOM 0 HZ1 LYS A 52 -4.013 -13.476 -12.243 1.00 3.29 H new ATOM 0 HZ2 LYS A 52 -3.515 -11.864 -12.435 1.00 3.29 H new ATOM 0 HZ3 LYS A 52 -2.495 -13.131 -12.922 1.00 3.29 H new ATOM 655 N ASN A 53 3.040 -10.076 -6.894 1.00 0.42 N ATOM 656 CA ASN A 53 3.787 -8.896 -6.475 1.00 0.41 C ATOM 657 C ASN A 53 2.845 -7.744 -6.143 1.00 0.39 C ATOM 658 O ASN A 53 2.808 -6.735 -6.847 1.00 0.59 O ATOM 659 CB ASN A 53 4.768 -8.469 -7.569 1.00 0.49 C ATOM 660 CG ASN A 53 5.989 -9.367 -7.634 1.00 0.99 C ATOM 661 OD1 ASN A 53 6.592 -9.636 -6.481 1.00 1.39 O flip ATOM 662 ND2 ASN A 53 6.386 -9.815 -8.710 1.00 1.33 N flip ATOM 0 H ASN A 53 3.403 -10.956 -6.528 1.00 0.42 H new ATOM 0 HA ASN A 53 4.347 -9.154 -5.576 1.00 0.41 H new ATOM 0 HB2 ASN A 53 4.260 -8.481 -8.533 1.00 0.49 H new ATOM 0 HB3 ASN A 53 5.085 -7.442 -7.388 1.00 0.49 H new ATOM 0 HD21 ASN A 53 5.893 -9.583 -9.572 1.00 1.33 H new ATOM 0 HD22 ASN A 53 7.208 -10.418 -8.739 1.00 1.33 H new ATOM 669 N GLN A 54 2.086 -7.902 -5.064 1.00 0.32 N ATOM 670 CA GLN A 54 1.144 -6.877 -4.634 1.00 0.31 C ATOM 671 C GLN A 54 1.023 -6.858 -3.114 1.00 0.28 C ATOM 672 O GLN A 54 0.805 -7.894 -2.486 1.00 0.33 O ATOM 673 CB GLN A 54 -0.229 -7.120 -5.262 1.00 0.35 C ATOM 674 CG GLN A 54 -0.162 -7.652 -6.685 1.00 0.61 C ATOM 675 CD GLN A 54 -1.462 -7.460 -7.440 1.00 0.84 C ATOM 676 OE1 GLN A 54 -2.543 -7.737 -6.920 1.00 1.69 O ATOM 677 NE2 GLN A 54 -1.364 -6.985 -8.676 1.00 1.40 N ATOM 0 H GLN A 54 2.105 -8.732 -4.471 1.00 0.32 H new ATOM 0 HA GLN A 54 1.520 -5.909 -4.965 1.00 0.31 H new ATOM 0 HB2 GLN A 54 -0.782 -7.828 -4.644 1.00 0.35 H new ATOM 0 HB3 GLN A 54 -0.791 -6.186 -5.258 1.00 0.35 H new ATOM 0 HG2 GLN A 54 0.643 -7.148 -7.220 1.00 0.61 H new ATOM 0 HG3 GLN A 54 0.087 -8.713 -6.661 1.00 0.61 H new ATOM 0 HE21 GLN A 54 -0.448 -6.769 -9.068 1.00 1.40 H new ATOM 0 HE22 GLN A 54 -2.205 -6.836 -9.233 1.00 1.40 H new ATOM 686 N ALA A 55 1.164 -5.674 -2.528 1.00 0.32 N ATOM 687 CA ALA A 55 1.068 -5.522 -1.082 1.00 0.32 C ATOM 688 C ALA A 55 -0.207 -4.783 -0.697 1.00 0.29 C ATOM 689 O ALA A 55 -0.809 -4.096 -1.522 1.00 0.28 O ATOM 690 CB ALA A 55 2.289 -4.792 -0.543 1.00 0.37 C ATOM 0 H ALA A 55 1.345 -4.806 -3.032 1.00 0.32 H new ATOM 0 HA ALA A 55 1.032 -6.516 -0.637 1.00 0.32 H new ATOM 0 HB1 ALA A 55 2.202 -4.687 0.538 1.00 0.37 H new ATOM 0 HB2 ALA A 55 3.188 -5.361 -0.781 1.00 0.37 H new ATOM 0 HB3 ALA A 55 2.354 -3.804 -1.000 1.00 0.37 H new ATOM 696 N PHE A 56 -0.617 -4.931 0.557 1.00 0.33 N ATOM 697 CA PHE A 56 -1.826 -4.278 1.042 1.00 0.34 C ATOM 698 C PHE A 56 -1.656 -3.802 2.481 1.00 0.34 C ATOM 699 O PHE A 56 -1.489 -4.607 3.396 1.00 0.49 O ATOM 700 CB PHE A 56 -3.016 -5.236 0.949 1.00 0.44 C ATOM 701 CG PHE A 56 -3.011 -6.085 -0.291 1.00 0.44 C ATOM 702 CD1 PHE A 56 -1.963 -6.955 -0.549 1.00 1.23 C ATOM 703 CD2 PHE A 56 -4.056 -6.012 -1.198 1.00 1.32 C ATOM 704 CE1 PHE A 56 -1.958 -7.736 -1.689 1.00 1.22 C ATOM 705 CE2 PHE A 56 -4.056 -6.791 -2.340 1.00 1.40 C ATOM 706 CZ PHE A 56 -3.006 -7.654 -2.586 1.00 0.61 C ATOM 0 H PHE A 56 -0.132 -5.496 1.254 1.00 0.33 H new ATOM 0 HA PHE A 56 -2.013 -3.407 0.414 1.00 0.34 H new ATOM 0 HB2 PHE A 56 -3.017 -5.886 1.824 1.00 0.44 H new ATOM 0 HB3 PHE A 56 -3.940 -4.658 0.980 1.00 0.44 H new ATOM 0 HD1 PHE A 56 -1.141 -7.023 0.149 1.00 1.23 H new ATOM 0 HD2 PHE A 56 -4.880 -5.339 -1.011 1.00 1.32 H new ATOM 0 HE1 PHE A 56 -1.136 -8.410 -1.879 1.00 1.22 H new ATOM 0 HE2 PHE A 56 -4.876 -6.725 -3.039 1.00 1.40 H new ATOM 0 HZ PHE A 56 -3.004 -8.263 -3.478 1.00 0.61 H new ATOM 716 N ILE A 57 -1.709 -2.488 2.673 1.00 0.24 N ATOM 717 CA ILE A 57 -1.571 -1.904 4.001 1.00 0.25 C ATOM 718 C ILE A 57 -2.865 -1.220 4.428 1.00 0.25 C ATOM 719 O ILE A 57 -3.593 -0.677 3.597 1.00 0.30 O ATOM 720 CB ILE A 57 -0.418 -0.884 4.058 1.00 0.27 C ATOM 721 CG1 ILE A 57 -0.775 0.376 3.266 1.00 0.58 C ATOM 722 CG2 ILE A 57 0.864 -1.505 3.525 1.00 0.69 C ATOM 723 CD1 ILE A 57 -0.087 1.624 3.778 1.00 0.49 C ATOM 0 H ILE A 57 -1.847 -1.808 1.925 1.00 0.24 H new ATOM 0 HA ILE A 57 -1.346 -2.722 4.686 1.00 0.25 H new ATOM 0 HB ILE A 57 -0.258 -0.600 5.098 1.00 0.27 H new ATOM 0 HG12 ILE A 57 -0.508 0.226 2.220 1.00 0.58 H new ATOM 0 HG13 ILE A 57 -1.854 0.525 3.301 1.00 0.58 H new ATOM 0 HG21 ILE A 57 1.670 -0.772 3.571 1.00 0.69 H new ATOM 0 HG22 ILE A 57 1.127 -2.373 4.130 1.00 0.69 H new ATOM 0 HG23 ILE A 57 0.715 -1.816 2.491 1.00 0.69 H new ATOM 0 HD11 ILE A 57 -0.385 2.479 3.171 1.00 0.49 H new ATOM 0 HD12 ILE A 57 -0.373 1.798 4.815 1.00 0.49 H new ATOM 0 HD13 ILE A 57 0.994 1.495 3.717 1.00 0.49 H new ATOM 735 N GLU A 58 -3.149 -1.256 5.724 1.00 0.36 N ATOM 736 CA GLU A 58 -4.361 -0.643 6.254 1.00 0.39 C ATOM 737 C GLU A 58 -4.034 0.571 7.115 1.00 0.37 C ATOM 738 O GLU A 58 -3.291 0.471 8.092 1.00 0.50 O ATOM 739 CB GLU A 58 -5.155 -1.663 7.072 1.00 0.47 C ATOM 740 CG GLU A 58 -6.316 -2.281 6.311 1.00 0.89 C ATOM 741 CD GLU A 58 -7.492 -2.611 7.210 1.00 1.22 C ATOM 742 OE1 GLU A 58 -7.845 -1.766 8.060 1.00 1.59 O ATOM 743 OE2 GLU A 58 -8.058 -3.715 7.066 1.00 1.96 O ATOM 0 H GLU A 58 -2.558 -1.702 6.426 1.00 0.36 H new ATOM 0 HA GLU A 58 -4.965 -0.310 5.410 1.00 0.39 H new ATOM 0 HB2 GLU A 58 -4.483 -2.456 7.400 1.00 0.47 H new ATOM 0 HB3 GLU A 58 -5.537 -1.178 7.970 1.00 0.47 H new ATOM 0 HG2 GLU A 58 -6.642 -1.593 5.531 1.00 0.89 H new ATOM 0 HG3 GLU A 58 -5.977 -3.190 5.814 1.00 0.89 H new ATOM 750 N MET A 59 -4.601 1.717 6.751 1.00 0.35 N ATOM 751 CA MET A 59 -4.379 2.951 7.494 1.00 0.37 C ATOM 752 C MET A 59 -5.439 3.112 8.579 1.00 0.39 C ATOM 753 O MET A 59 -6.619 2.845 8.351 1.00 0.47 O ATOM 754 CB MET A 59 -4.400 4.151 6.544 1.00 0.38 C ATOM 755 CG MET A 59 -3.755 3.864 5.197 1.00 0.36 C ATOM 756 SD MET A 59 -2.490 5.071 4.754 1.00 1.11 S ATOM 757 CE MET A 59 -1.416 4.987 6.185 1.00 0.42 C ATOM 0 H MET A 59 -5.218 1.816 5.945 1.00 0.35 H new ATOM 0 HA MET A 59 -3.400 2.902 7.971 1.00 0.37 H new ATOM 0 HB2 MET A 59 -5.433 4.462 6.386 1.00 0.38 H new ATOM 0 HB3 MET A 59 -3.884 4.988 7.015 1.00 0.38 H new ATOM 0 HG2 MET A 59 -3.310 2.869 5.217 1.00 0.36 H new ATOM 0 HG3 MET A 59 -4.525 3.853 4.426 1.00 0.36 H new ATOM 0 HE1 MET A 59 -0.968 5.965 6.362 1.00 0.42 H new ATOM 0 HE2 MET A 59 -1.996 4.691 7.059 1.00 0.42 H new ATOM 0 HE3 MET A 59 -0.629 4.254 6.007 1.00 0.42 H new ATOM 767 N ASN A 60 -5.012 3.534 9.765 1.00 0.43 N ATOM 768 CA ASN A 60 -5.931 3.709 10.886 1.00 0.49 C ATOM 769 C ASN A 60 -6.892 4.870 10.645 1.00 0.53 C ATOM 770 O ASN A 60 -7.954 4.941 11.264 1.00 0.73 O ATOM 771 CB ASN A 60 -5.162 3.935 12.191 1.00 0.52 C ATOM 772 CG ASN A 60 -3.924 3.069 12.307 1.00 0.55 C ATOM 773 OD1 ASN A 60 -2.840 3.498 11.673 1.00 1.37 O flip ATOM 774 ND2 ASN A 60 -3.942 2.026 12.959 1.00 0.92 N flip ATOM 0 H ASN A 60 -4.040 3.760 9.975 1.00 0.43 H new ATOM 0 HA ASN A 60 -6.515 2.792 10.972 1.00 0.49 H new ATOM 0 HB2 ASN A 60 -4.873 4.984 12.259 1.00 0.52 H new ATOM 0 HB3 ASN A 60 -5.821 3.731 13.035 1.00 0.52 H new ATOM 0 HD21 ASN A 60 -4.798 1.734 13.431 1.00 0.92 H new ATOM 0 HD22 ASN A 60 -3.101 1.453 13.028 1.00 0.92 H new ATOM 781 N THR A 61 -6.521 5.778 9.748 1.00 0.46 N ATOM 782 CA THR A 61 -7.364 6.928 9.443 1.00 0.61 C ATOM 783 C THR A 61 -7.565 7.085 7.940 1.00 0.56 C ATOM 784 O THR A 61 -6.677 6.772 7.148 1.00 0.69 O ATOM 785 CB THR A 61 -6.770 8.231 10.009 1.00 0.72 C ATOM 786 OG1 THR A 61 -7.447 9.363 9.451 1.00 1.27 O ATOM 787 CG2 THR A 61 -5.282 8.324 9.706 1.00 1.06 C ATOM 0 H THR A 61 -5.648 5.740 9.223 1.00 0.46 H new ATOM 0 HA THR A 61 -8.328 6.742 9.917 1.00 0.61 H new ATOM 0 HB THR A 61 -6.905 8.225 11.091 1.00 0.72 H new ATOM 0 HG1 THR A 61 -7.064 10.187 9.818 1.00 1.27 H new ATOM 0 HG21 THR A 61 -4.885 9.253 10.116 1.00 1.06 H new ATOM 0 HG22 THR A 61 -4.765 7.478 10.158 1.00 1.06 H new ATOM 0 HG23 THR A 61 -5.129 8.308 8.627 1.00 1.06 H new ATOM 795 N GLU A 62 -8.741 7.572 7.555 1.00 0.54 N ATOM 796 CA GLU A 62 -9.061 7.773 6.147 1.00 0.54 C ATOM 797 C GLU A 62 -8.073 8.738 5.500 1.00 0.51 C ATOM 798 O GLU A 62 -7.565 8.483 4.409 1.00 0.54 O ATOM 799 CB GLU A 62 -10.486 8.308 5.997 1.00 0.70 C ATOM 800 CG GLU A 62 -11.551 7.225 6.046 1.00 0.75 C ATOM 801 CD GLU A 62 -12.763 7.635 6.859 1.00 1.21 C ATOM 802 OE1 GLU A 62 -12.585 8.337 7.876 1.00 1.95 O ATOM 803 OE2 GLU A 62 -13.890 7.253 6.479 1.00 1.81 O ATOM 0 H GLU A 62 -9.487 7.834 8.199 1.00 0.54 H new ATOM 0 HA GLU A 62 -8.988 6.810 5.641 1.00 0.54 H new ATOM 0 HB2 GLU A 62 -10.679 9.031 6.789 1.00 0.70 H new ATOM 0 HB3 GLU A 62 -10.567 8.843 5.051 1.00 0.70 H new ATOM 0 HG2 GLU A 62 -11.864 6.983 5.031 1.00 0.75 H new ATOM 0 HG3 GLU A 62 -11.122 6.318 6.472 1.00 0.75 H new ATOM 810 N GLU A 63 -7.804 9.846 6.183 1.00 0.55 N ATOM 811 CA GLU A 63 -6.874 10.847 5.676 1.00 0.58 C ATOM 812 C GLU A 63 -5.526 10.215 5.351 1.00 0.49 C ATOM 813 O GLU A 63 -4.761 10.739 4.541 1.00 0.54 O ATOM 814 CB GLU A 63 -6.693 11.969 6.698 1.00 0.71 C ATOM 815 CG GLU A 63 -7.084 13.341 6.172 1.00 1.13 C ATOM 816 CD GLU A 63 -6.417 14.469 6.933 1.00 1.51 C ATOM 817 OE1 GLU A 63 -6.868 14.775 8.057 1.00 2.11 O ATOM 818 OE2 GLU A 63 -5.443 15.046 6.406 1.00 2.13 O ATOM 0 H GLU A 63 -8.217 10.073 7.088 1.00 0.55 H new ATOM 0 HA GLU A 63 -7.290 11.266 4.760 1.00 0.58 H new ATOM 0 HB2 GLU A 63 -7.290 11.744 7.581 1.00 0.71 H new ATOM 0 HB3 GLU A 63 -5.651 11.995 7.016 1.00 0.71 H new ATOM 0 HG2 GLU A 63 -6.817 13.411 5.118 1.00 1.13 H new ATOM 0 HG3 GLU A 63 -8.166 13.455 6.235 1.00 1.13 H new ATOM 825 N ALA A 64 -5.242 9.083 5.988 1.00 0.41 N ATOM 826 CA ALA A 64 -3.987 8.376 5.767 1.00 0.38 C ATOM 827 C ALA A 64 -4.026 7.587 4.464 1.00 0.32 C ATOM 828 O ALA A 64 -3.163 7.751 3.601 1.00 0.39 O ATOM 829 CB ALA A 64 -3.687 7.452 6.939 1.00 0.37 C ATOM 0 H ALA A 64 -5.865 8.636 6.661 1.00 0.41 H new ATOM 0 HA ALA A 64 -3.190 9.115 5.690 1.00 0.38 H new ATOM 0 HB1 ALA A 64 -2.747 6.931 6.760 1.00 0.37 H new ATOM 0 HB2 ALA A 64 -3.608 8.039 7.854 1.00 0.37 H new ATOM 0 HB3 ALA A 64 -4.491 6.724 7.043 1.00 0.37 H new ATOM 835 N ALA A 65 -5.033 6.730 4.327 1.00 0.27 N ATOM 836 CA ALA A 65 -5.185 5.914 3.129 1.00 0.28 C ATOM 837 C ALA A 65 -5.159 6.775 1.870 1.00 0.26 C ATOM 838 O ALA A 65 -4.392 6.515 0.943 1.00 0.31 O ATOM 839 CB ALA A 65 -6.477 5.115 3.197 1.00 0.34 C ATOM 0 H ALA A 65 -5.756 6.583 5.032 1.00 0.27 H new ATOM 0 HA ALA A 65 -4.344 5.222 3.081 1.00 0.28 H new ATOM 0 HB1 ALA A 65 -6.578 4.510 2.296 1.00 0.34 H new ATOM 0 HB2 ALA A 65 -6.457 4.464 4.071 1.00 0.34 H new ATOM 0 HB3 ALA A 65 -7.323 5.798 3.273 1.00 0.34 H new ATOM 845 N ASN A 66 -6.004 7.800 1.844 1.00 0.29 N ATOM 846 CA ASN A 66 -6.081 8.700 0.699 1.00 0.32 C ATOM 847 C ASN A 66 -4.709 9.275 0.363 1.00 0.32 C ATOM 848 O ASN A 66 -4.142 8.980 -0.689 1.00 0.40 O ATOM 849 CB ASN A 66 -7.068 9.835 0.980 1.00 0.38 C ATOM 850 CG ASN A 66 -8.486 9.480 0.580 1.00 1.08 C ATOM 851 OD1 ASN A 66 -8.763 9.195 -0.585 1.00 1.41 O ATOM 852 ND2 ASN A 66 -9.395 9.496 1.549 1.00 1.77 N ATOM 0 H ASN A 66 -6.646 8.028 2.603 1.00 0.29 H new ATOM 0 HA ASN A 66 -6.433 8.126 -0.158 1.00 0.32 H new ATOM 0 HB2 ASN A 66 -7.043 10.080 2.042 1.00 0.38 H new ATOM 0 HB3 ASN A 66 -6.754 10.728 0.440 1.00 0.38 H new ATOM 0 HD21 ASN A 66 -10.367 9.266 1.341 1.00 1.77 H new ATOM 0 HD22 ASN A 66 -9.121 9.738 2.501 1.00 1.77 H new ATOM 859 N THR A 67 -4.182 10.100 1.262 1.00 0.33 N ATOM 860 CA THR A 67 -2.878 10.719 1.059 1.00 0.35 C ATOM 861 C THR A 67 -1.883 9.730 0.461 1.00 0.34 C ATOM 862 O THR A 67 -1.066 10.093 -0.385 1.00 0.47 O ATOM 863 CB THR A 67 -2.305 11.267 2.379 1.00 0.37 C ATOM 864 OG1 THR A 67 -3.071 12.396 2.816 1.00 0.44 O ATOM 865 CG2 THR A 67 -0.848 11.672 2.207 1.00 0.48 C ATOM 0 H THR A 67 -4.638 10.355 2.138 1.00 0.33 H new ATOM 0 HA THR A 67 -3.028 11.545 0.363 1.00 0.35 H new ATOM 0 HB THR A 67 -2.362 10.479 3.130 1.00 0.37 H new ATOM 0 HG1 THR A 67 -3.749 12.102 3.459 1.00 0.44 H new ATOM 0 HG21 THR A 67 -0.463 12.056 3.152 1.00 0.48 H new ATOM 0 HG22 THR A 67 -0.263 10.804 1.903 1.00 0.48 H new ATOM 0 HG23 THR A 67 -0.773 12.446 1.443 1.00 0.48 H new ATOM 873 N MET A 68 -1.957 8.481 0.906 1.00 0.30 N ATOM 874 CA MET A 68 -1.059 7.441 0.415 1.00 0.31 C ATOM 875 C MET A 68 -1.067 7.386 -1.109 1.00 0.31 C ATOM 876 O MET A 68 -0.057 7.665 -1.755 1.00 0.36 O ATOM 877 CB MET A 68 -1.458 6.080 0.988 1.00 0.33 C ATOM 878 CG MET A 68 -0.495 4.962 0.623 1.00 0.58 C ATOM 879 SD MET A 68 0.319 4.249 2.064 1.00 0.98 S ATOM 880 CE MET A 68 1.976 4.002 1.429 1.00 0.40 C ATOM 0 H MET A 68 -2.628 8.164 1.605 1.00 0.30 H new ATOM 0 HA MET A 68 -0.049 7.685 0.745 1.00 0.31 H new ATOM 0 HB2 MET A 68 -1.519 6.156 2.074 1.00 0.33 H new ATOM 0 HB3 MET A 68 -2.454 5.822 0.630 1.00 0.33 H new ATOM 0 HG2 MET A 68 -1.037 4.179 0.093 1.00 0.58 H new ATOM 0 HG3 MET A 68 0.260 5.347 -0.062 1.00 0.58 H new ATOM 0 HE1 MET A 68 2.278 2.967 1.592 1.00 0.40 H new ATOM 0 HE2 MET A 68 1.993 4.221 0.361 1.00 0.40 H new ATOM 0 HE3 MET A 68 2.667 4.667 1.947 1.00 0.40 H new ATOM 890 N VAL A 69 -2.213 7.025 -1.677 1.00 0.30 N ATOM 891 CA VAL A 69 -2.350 6.933 -3.126 1.00 0.33 C ATOM 892 C VAL A 69 -2.444 8.317 -3.758 1.00 0.35 C ATOM 893 O VAL A 69 -1.732 8.624 -4.714 1.00 0.51 O ATOM 894 CB VAL A 69 -3.593 6.114 -3.522 1.00 0.35 C ATOM 895 CG1 VAL A 69 -3.739 6.061 -5.035 1.00 0.39 C ATOM 896 CG2 VAL A 69 -3.518 4.712 -2.937 1.00 0.40 C ATOM 0 H VAL A 69 -3.059 6.792 -1.157 1.00 0.30 H new ATOM 0 HA VAL A 69 -1.458 6.427 -3.497 1.00 0.33 H new ATOM 0 HB VAL A 69 -4.475 6.607 -3.113 1.00 0.35 H new ATOM 0 HG11 VAL A 69 -4.623 5.478 -5.295 1.00 0.39 H new ATOM 0 HG12 VAL A 69 -3.844 7.073 -5.426 1.00 0.39 H new ATOM 0 HG13 VAL A 69 -2.855 5.594 -5.470 1.00 0.39 H new ATOM 0 HG21 VAL A 69 -4.405 4.149 -3.228 1.00 0.40 H new ATOM 0 HG22 VAL A 69 -2.628 4.208 -3.314 1.00 0.40 H new ATOM 0 HG23 VAL A 69 -3.467 4.774 -1.850 1.00 0.40 H new ATOM 906 N ASN A 70 -3.328 9.149 -3.218 1.00 0.40 N ATOM 907 CA ASN A 70 -3.517 10.502 -3.729 1.00 0.46 C ATOM 908 C ASN A 70 -2.176 11.168 -4.022 1.00 0.45 C ATOM 909 O ASN A 70 -1.892 11.538 -5.160 1.00 0.59 O ATOM 910 CB ASN A 70 -4.307 11.342 -2.724 1.00 0.56 C ATOM 911 CG ASN A 70 -5.098 12.451 -3.391 1.00 0.89 C ATOM 912 OD1 ASN A 70 -4.780 12.873 -4.503 1.00 1.48 O ATOM 913 ND2 ASN A 70 -6.135 12.928 -2.713 1.00 1.59 N ATOM 0 H ASN A 70 -3.925 8.910 -2.426 1.00 0.40 H new ATOM 0 HA ASN A 70 -4.079 10.436 -4.660 1.00 0.46 H new ATOM 0 HB2 ASN A 70 -4.989 10.696 -2.171 1.00 0.56 H new ATOM 0 HB3 ASN A 70 -3.620 11.776 -1.998 1.00 0.56 H new ATOM 0 HD21 ASN A 70 -6.705 13.674 -3.111 1.00 1.59 H new ATOM 0 HD22 ASN A 70 -6.362 12.548 -1.794 1.00 1.59 H new ATOM 920 N TYR A 71 -1.357 11.318 -2.986 1.00 0.44 N ATOM 921 CA TYR A 71 -0.046 11.941 -3.131 1.00 0.43 C ATOM 922 C TYR A 71 0.786 11.222 -4.188 1.00 0.40 C ATOM 923 O TYR A 71 1.461 11.858 -4.998 1.00 0.56 O ATOM 924 CB TYR A 71 0.695 11.938 -1.794 1.00 0.46 C ATOM 925 CG TYR A 71 2.101 12.489 -1.881 1.00 0.47 C ATOM 926 CD1 TYR A 71 2.333 13.858 -1.853 1.00 1.25 C ATOM 927 CD2 TYR A 71 3.195 11.640 -1.991 1.00 1.31 C ATOM 928 CE1 TYR A 71 3.616 14.366 -1.933 1.00 1.31 C ATOM 929 CE2 TYR A 71 4.481 12.140 -2.070 1.00 1.34 C ATOM 930 CZ TYR A 71 4.686 13.503 -2.041 1.00 0.64 C ATOM 931 OH TYR A 71 5.964 14.005 -2.121 1.00 0.77 O ATOM 0 H TYR A 71 -1.578 11.017 -2.037 1.00 0.44 H new ATOM 0 HA TYR A 71 -0.196 12.972 -3.453 1.00 0.43 H new ATOM 0 HB2 TYR A 71 0.127 12.525 -1.072 1.00 0.46 H new ATOM 0 HB3 TYR A 71 0.736 10.918 -1.413 1.00 0.46 H new ATOM 0 HD1 TYR A 71 1.497 14.537 -1.767 1.00 1.25 H new ATOM 0 HD2 TYR A 71 3.038 10.572 -2.015 1.00 1.31 H new ATOM 0 HE1 TYR A 71 3.780 15.433 -1.911 1.00 1.31 H new ATOM 0 HE2 TYR A 71 5.321 11.466 -2.154 1.00 1.34 H new ATOM 0 HH TYR A 71 6.602 13.265 -2.192 1.00 0.77 H new ATOM 941 N TYR A 72 0.737 9.894 -4.173 1.00 0.31 N ATOM 942 CA TYR A 72 1.489 9.091 -5.130 1.00 0.38 C ATOM 943 C TYR A 72 0.843 9.136 -6.511 1.00 0.48 C ATOM 944 O TYR A 72 1.334 8.519 -7.456 1.00 0.70 O ATOM 945 CB TYR A 72 1.590 7.644 -4.645 1.00 0.42 C ATOM 946 CG TYR A 72 2.476 7.473 -3.432 1.00 0.35 C ATOM 947 CD1 TYR A 72 3.621 8.243 -3.271 1.00 1.21 C ATOM 948 CD2 TYR A 72 2.167 6.542 -2.448 1.00 1.13 C ATOM 949 CE1 TYR A 72 4.433 8.090 -2.163 1.00 1.19 C ATOM 950 CE2 TYR A 72 2.974 6.383 -1.338 1.00 1.15 C ATOM 951 CZ TYR A 72 4.106 7.159 -1.201 1.00 0.35 C ATOM 952 OH TYR A 72 4.912 7.004 -0.096 1.00 0.41 O ATOM 0 H TYR A 72 0.185 9.351 -3.509 1.00 0.31 H new ATOM 0 HA TYR A 72 2.492 9.511 -5.208 1.00 0.38 H new ATOM 0 HB2 TYR A 72 0.591 7.278 -4.409 1.00 0.42 H new ATOM 0 HB3 TYR A 72 1.974 7.024 -5.455 1.00 0.42 H new ATOM 0 HD1 TYR A 72 3.881 8.973 -4.024 1.00 1.21 H new ATOM 0 HD2 TYR A 72 1.281 5.933 -2.553 1.00 1.13 H new ATOM 0 HE1 TYR A 72 5.319 8.697 -2.052 1.00 1.19 H new ATOM 0 HE2 TYR A 72 2.720 5.655 -0.582 1.00 1.15 H new ATOM 0 HH TYR A 72 4.448 7.343 0.698 1.00 0.41 H new ATOM 962 N THR A 73 -0.257 9.873 -6.624 1.00 0.46 N ATOM 963 CA THR A 73 -0.964 9.999 -7.892 1.00 0.55 C ATOM 964 C THR A 73 -0.004 10.371 -9.017 1.00 0.56 C ATOM 965 O THR A 73 -0.227 10.025 -10.177 1.00 0.69 O ATOM 966 CB THR A 73 -2.079 11.059 -7.812 1.00 0.63 C ATOM 967 OG1 THR A 73 -3.118 10.612 -6.934 1.00 0.71 O ATOM 968 CG2 THR A 73 -2.658 11.338 -9.191 1.00 0.76 C ATOM 0 H THR A 73 -0.678 10.392 -5.853 1.00 0.46 H new ATOM 0 HA THR A 73 -1.413 9.028 -8.104 1.00 0.55 H new ATOM 0 HB THR A 73 -1.647 11.981 -7.422 1.00 0.63 H new ATOM 0 HG1 THR A 73 -3.277 11.289 -6.244 1.00 0.71 H new ATOM 0 HG21 THR A 73 -3.444 12.089 -9.111 1.00 0.76 H new ATOM 0 HG22 THR A 73 -1.870 11.705 -9.849 1.00 0.76 H new ATOM 0 HG23 THR A 73 -3.076 10.419 -9.603 1.00 0.76 H new ATOM 976 N SER A 74 1.065 11.076 -8.664 1.00 0.49 N ATOM 977 CA SER A 74 2.063 11.495 -9.641 1.00 0.55 C ATOM 978 C SER A 74 3.444 10.968 -9.264 1.00 0.48 C ATOM 979 O SER A 74 4.084 10.262 -10.044 1.00 0.58 O ATOM 980 CB SER A 74 2.097 13.021 -9.745 1.00 0.64 C ATOM 981 OG SER A 74 2.360 13.437 -11.074 1.00 1.34 O ATOM 0 H SER A 74 1.263 11.370 -7.707 1.00 0.49 H new ATOM 0 HA SER A 74 1.786 11.079 -10.610 1.00 0.55 H new ATOM 0 HB2 SER A 74 1.143 13.432 -9.414 1.00 0.64 H new ATOM 0 HB3 SER A 74 2.863 13.417 -9.079 1.00 0.64 H new ATOM 0 HG SER A 74 2.375 14.416 -11.113 1.00 1.34 H new ATOM 987 N VAL A 75 3.897 11.313 -8.063 1.00 0.42 N ATOM 988 CA VAL A 75 5.200 10.873 -7.581 1.00 0.40 C ATOM 989 C VAL A 75 5.133 9.443 -7.054 1.00 0.37 C ATOM 990 O VAL A 75 4.325 9.132 -6.178 1.00 0.50 O ATOM 991 CB VAL A 75 5.729 11.796 -6.466 1.00 0.47 C ATOM 992 CG1 VAL A 75 6.910 11.155 -5.754 1.00 1.25 C ATOM 993 CG2 VAL A 75 6.112 13.153 -7.035 1.00 1.34 C ATOM 0 H VAL A 75 3.380 11.897 -7.406 1.00 0.42 H new ATOM 0 HA VAL A 75 5.883 10.915 -8.429 1.00 0.40 H new ATOM 0 HB VAL A 75 4.934 11.944 -5.735 1.00 0.47 H new ATOM 0 HG11 VAL A 75 7.269 11.823 -4.971 1.00 1.25 H new ATOM 0 HG12 VAL A 75 6.598 10.210 -5.310 1.00 1.25 H new ATOM 0 HG13 VAL A 75 7.711 10.973 -6.470 1.00 1.25 H new ATOM 0 HG21 VAL A 75 6.483 13.792 -6.234 1.00 1.34 H new ATOM 0 HG22 VAL A 75 6.890 13.025 -7.788 1.00 1.34 H new ATOM 0 HG23 VAL A 75 5.237 13.616 -7.492 1.00 1.34 H new ATOM 1003 N THR A 76 5.984 8.577 -7.594 1.00 0.40 N ATOM 1004 CA THR A 76 6.018 7.183 -7.179 1.00 0.47 C ATOM 1005 C THR A 76 7.193 6.913 -6.246 1.00 0.43 C ATOM 1006 O THR A 76 8.270 7.485 -6.409 1.00 0.55 O ATOM 1007 CB THR A 76 6.123 6.243 -8.392 1.00 0.68 C ATOM 1008 OG1 THR A 76 4.819 5.972 -8.920 1.00 0.86 O ATOM 1009 CG2 THR A 76 6.796 4.943 -7.994 1.00 0.75 C ATOM 0 H THR A 76 6.659 8.818 -8.320 1.00 0.40 H new ATOM 0 HA THR A 76 5.085 6.989 -6.651 1.00 0.47 H new ATOM 0 HB THR A 76 6.724 6.732 -9.159 1.00 0.68 H new ATOM 0 HG1 THR A 76 4.849 5.158 -9.464 1.00 0.86 H new ATOM 0 HG21 THR A 76 6.863 4.288 -8.862 1.00 0.75 H new ATOM 0 HG22 THR A 76 7.798 5.152 -7.618 1.00 0.75 H new ATOM 0 HG23 THR A 76 6.211 4.454 -7.215 1.00 0.75 H new ATOM 1017 N PRO A 77 7.001 6.029 -5.253 1.00 0.44 N ATOM 1018 CA PRO A 77 8.031 5.673 -4.297 1.00 0.52 C ATOM 1019 C PRO A 77 8.790 4.419 -4.717 1.00 0.49 C ATOM 1020 O PRO A 77 8.188 3.430 -5.135 1.00 0.80 O ATOM 1021 CB PRO A 77 7.224 5.412 -3.020 1.00 0.71 C ATOM 1022 CG PRO A 77 5.807 5.162 -3.465 1.00 0.72 C ATOM 1023 CD PRO A 77 5.770 5.294 -4.966 1.00 0.57 C ATOM 0 HA PRO A 77 8.794 6.444 -4.192 1.00 0.52 H new ATOM 0 HB2 PRO A 77 7.619 4.553 -2.478 1.00 0.71 H new ATOM 0 HB3 PRO A 77 7.276 6.266 -2.345 1.00 0.71 H new ATOM 0 HG2 PRO A 77 5.480 4.168 -3.160 1.00 0.72 H new ATOM 0 HG3 PRO A 77 5.128 5.877 -3.001 1.00 0.72 H new ATOM 0 HD2 PRO A 77 5.755 4.321 -5.458 1.00 0.57 H new ATOM 0 HD3 PRO A 77 4.886 5.836 -5.303 1.00 0.57 H new ATOM 1031 N VAL A 78 10.113 4.464 -4.607 1.00 0.50 N ATOM 1032 CA VAL A 78 10.943 3.326 -4.980 1.00 0.57 C ATOM 1033 C VAL A 78 11.658 2.742 -3.765 1.00 0.67 C ATOM 1034 O VAL A 78 11.529 3.251 -2.652 1.00 0.76 O ATOM 1035 CB VAL A 78 11.979 3.715 -6.056 1.00 0.71 C ATOM 1036 CG1 VAL A 78 11.434 4.826 -6.941 1.00 1.21 C ATOM 1037 CG2 VAL A 78 13.299 4.129 -5.421 1.00 1.36 C ATOM 0 H VAL A 78 10.631 5.273 -4.264 1.00 0.50 H new ATOM 0 HA VAL A 78 10.278 2.568 -5.394 1.00 0.57 H new ATOM 0 HB VAL A 78 12.168 2.840 -6.677 1.00 0.71 H new ATOM 0 HG11 VAL A 78 12.177 5.089 -7.694 1.00 1.21 H new ATOM 0 HG12 VAL A 78 10.523 4.485 -7.433 1.00 1.21 H new ATOM 0 HG13 VAL A 78 11.211 5.701 -6.331 1.00 1.21 H new ATOM 0 HG21 VAL A 78 14.010 4.398 -6.202 1.00 1.36 H new ATOM 0 HG22 VAL A 78 13.136 4.987 -4.768 1.00 1.36 H new ATOM 0 HG23 VAL A 78 13.698 3.300 -4.837 1.00 1.36 H new ATOM 1047 N LEU A 79 12.407 1.668 -3.987 1.00 0.72 N ATOM 1048 CA LEU A 79 13.139 1.009 -2.913 1.00 0.85 C ATOM 1049 C LEU A 79 14.584 0.745 -3.321 1.00 0.87 C ATOM 1050 O LEU A 79 14.850 -0.064 -4.209 1.00 0.87 O ATOM 1051 CB LEU A 79 12.456 -0.307 -2.542 1.00 0.95 C ATOM 1052 CG LEU A 79 11.927 -0.382 -1.109 1.00 1.60 C ATOM 1053 CD1 LEU A 79 13.067 -0.625 -0.132 1.00 2.49 C ATOM 1054 CD2 LEU A 79 11.177 0.892 -0.751 1.00 2.38 C ATOM 0 H LEU A 79 12.523 1.235 -4.903 1.00 0.72 H new ATOM 0 HA LEU A 79 13.141 1.671 -2.047 1.00 0.85 H new ATOM 0 HB2 LEU A 79 11.626 -0.474 -3.228 1.00 0.95 H new ATOM 0 HB3 LEU A 79 13.164 -1.122 -2.694 1.00 0.95 H new ATOM 0 HG LEU A 79 11.233 -1.220 -1.041 1.00 1.60 H new ATOM 0 HD11 LEU A 79 12.672 -0.675 0.883 1.00 2.49 H new ATOM 0 HD12 LEU A 79 13.561 -1.565 -0.376 1.00 2.49 H new ATOM 0 HD13 LEU A 79 13.786 0.191 -0.201 1.00 2.49 H new ATOM 0 HD21 LEU A 79 10.807 0.821 0.272 1.00 2.38 H new ATOM 0 HD22 LEU A 79 11.849 1.746 -0.836 1.00 2.38 H new ATOM 0 HD23 LEU A 79 10.336 1.023 -1.432 1.00 2.38 H new ATOM 1066 N ARG A 80 15.515 1.434 -2.668 1.00 1.04 N ATOM 1067 CA ARG A 80 16.932 1.273 -2.969 1.00 1.21 C ATOM 1068 C ARG A 80 17.171 1.307 -4.474 1.00 1.19 C ATOM 1069 O ARG A 80 18.170 0.785 -4.968 1.00 1.75 O ATOM 1070 CB ARG A 80 17.453 -0.043 -2.386 1.00 1.31 C ATOM 1071 CG ARG A 80 17.933 0.078 -0.949 1.00 1.86 C ATOM 1072 CD ARG A 80 18.395 -1.263 -0.401 1.00 2.50 C ATOM 1073 NE ARG A 80 19.829 -1.467 -0.590 1.00 3.16 N ATOM 1074 CZ ARG A 80 20.443 -2.625 -0.372 1.00 3.80 C ATOM 1075 NH1 ARG A 80 19.750 -3.678 0.041 1.00 3.98 N ATOM 1076 NH2 ARG A 80 21.750 -2.732 -0.566 1.00 4.66 N ATOM 0 H ARG A 80 15.314 2.107 -1.929 1.00 1.04 H new ATOM 0 HA ARG A 80 17.474 2.102 -2.513 1.00 1.21 H new ATOM 0 HB2 ARG A 80 16.662 -0.791 -2.435 1.00 1.31 H new ATOM 0 HB3 ARG A 80 18.273 -0.406 -3.005 1.00 1.31 H new ATOM 0 HG2 ARG A 80 18.752 0.795 -0.897 1.00 1.86 H new ATOM 0 HG3 ARG A 80 17.128 0.468 -0.327 1.00 1.86 H new ATOM 0 HD2 ARG A 80 18.157 -1.322 0.661 1.00 2.50 H new ATOM 0 HD3 ARG A 80 17.847 -2.065 -0.895 1.00 2.50 H new ATOM 0 HE ARG A 80 20.390 -0.676 -0.907 1.00 3.16 H new ATOM 0 HH11 ARG A 80 18.744 -3.599 0.192 1.00 3.98 H new ATOM 0 HH12 ARG A 80 20.223 -4.566 0.208 1.00 3.98 H new ATOM 0 HH21 ARG A 80 22.286 -1.924 -0.883 1.00 4.66 H new ATOM 0 HH22 ARG A 80 22.219 -3.622 -0.398 1.00 4.66 H new ATOM 1090 N GLY A 81 16.245 1.929 -5.198 1.00 0.89 N ATOM 1091 CA GLY A 81 16.368 2.025 -6.640 1.00 0.84 C ATOM 1092 C GLY A 81 15.316 1.214 -7.371 1.00 0.76 C ATOM 1093 O GLY A 81 15.382 1.056 -8.590 1.00 0.95 O ATOM 0 H GLY A 81 15.410 2.369 -4.810 1.00 0.89 H new ATOM 0 HA2 GLY A 81 16.288 3.070 -6.939 1.00 0.84 H new ATOM 0 HA3 GLY A 81 17.358 1.683 -6.940 1.00 0.84 H new ATOM 1097 N GLN A 82 14.340 0.700 -6.628 1.00 0.62 N ATOM 1098 CA GLN A 82 13.270 -0.096 -7.219 1.00 0.59 C ATOM 1099 C GLN A 82 11.919 0.585 -7.028 1.00 0.53 C ATOM 1100 O GLN A 82 11.297 0.473 -5.972 1.00 0.54 O ATOM 1101 CB GLN A 82 13.243 -1.494 -6.601 1.00 0.69 C ATOM 1102 CG GLN A 82 12.854 -2.586 -7.584 1.00 1.15 C ATOM 1103 CD GLN A 82 14.057 -3.253 -8.221 1.00 1.59 C ATOM 1104 OE1 GLN A 82 14.676 -2.702 -9.132 1.00 2.30 O ATOM 1105 NE2 GLN A 82 14.395 -4.445 -7.744 1.00 2.06 N ATOM 0 H GLN A 82 14.268 0.820 -5.618 1.00 0.62 H new ATOM 0 HA GLN A 82 13.464 -0.185 -8.288 1.00 0.59 H new ATOM 0 HB2 GLN A 82 14.227 -1.720 -6.191 1.00 0.69 H new ATOM 0 HB3 GLN A 82 12.541 -1.500 -5.767 1.00 0.69 H new ATOM 0 HG2 GLN A 82 12.257 -3.338 -7.068 1.00 1.15 H new ATOM 0 HG3 GLN A 82 12.224 -2.159 -8.365 1.00 1.15 H new ATOM 0 HE21 GLN A 82 13.853 -4.864 -6.988 1.00 2.06 H new ATOM 0 HE22 GLN A 82 15.196 -4.942 -8.133 1.00 2.06 H new ATOM 1114 N PRO A 83 11.452 1.308 -8.056 1.00 0.50 N ATOM 1115 CA PRO A 83 10.171 2.022 -8.010 1.00 0.47 C ATOM 1116 C PRO A 83 8.994 1.097 -7.715 1.00 0.42 C ATOM 1117 O PRO A 83 8.688 0.196 -8.496 1.00 0.61 O ATOM 1118 CB PRO A 83 10.038 2.618 -9.415 1.00 0.56 C ATOM 1119 CG PRO A 83 11.430 2.668 -9.946 1.00 0.64 C ATOM 1120 CD PRO A 83 12.142 1.492 -9.342 1.00 0.56 C ATOM 0 HA PRO A 83 10.155 2.765 -7.213 1.00 0.47 H new ATOM 0 HB2 PRO A 83 9.397 2.002 -10.046 1.00 0.56 H new ATOM 0 HB3 PRO A 83 9.592 3.612 -9.381 1.00 0.56 H new ATOM 0 HG2 PRO A 83 11.435 2.611 -11.035 1.00 0.64 H new ATOM 0 HG3 PRO A 83 11.919 3.603 -9.673 1.00 0.64 H new ATOM 0 HD2 PRO A 83 12.063 0.606 -9.972 1.00 0.56 H new ATOM 0 HD3 PRO A 83 13.205 1.692 -9.204 1.00 0.56 H new ATOM 1128 N ILE A 84 8.333 1.333 -6.586 1.00 0.35 N ATOM 1129 CA ILE A 84 7.182 0.530 -6.191 1.00 0.31 C ATOM 1130 C ILE A 84 5.931 1.397 -6.086 1.00 0.32 C ATOM 1131 O ILE A 84 5.797 2.205 -5.167 1.00 0.35 O ATOM 1132 CB ILE A 84 7.427 -0.189 -4.848 1.00 0.30 C ATOM 1133 CG1 ILE A 84 7.645 0.825 -3.723 1.00 0.39 C ATOM 1134 CG2 ILE A 84 8.624 -1.121 -4.961 1.00 0.38 C ATOM 1135 CD1 ILE A 84 8.308 0.231 -2.497 1.00 0.43 C ATOM 0 H ILE A 84 8.575 2.074 -5.929 1.00 0.35 H new ATOM 0 HA ILE A 84 7.034 -0.225 -6.963 1.00 0.31 H new ATOM 0 HB ILE A 84 6.544 -0.781 -4.608 1.00 0.30 H new ATOM 0 HG12 ILE A 84 8.258 1.645 -4.097 1.00 0.39 H new ATOM 0 HG13 ILE A 84 6.683 1.251 -3.436 1.00 0.39 H new ATOM 0 HG21 ILE A 84 8.786 -1.622 -4.007 1.00 0.38 H new ATOM 0 HG22 ILE A 84 8.434 -1.865 -5.734 1.00 0.38 H new ATOM 0 HG23 ILE A 84 9.511 -0.544 -5.223 1.00 0.38 H new ATOM 0 HD11 ILE A 84 8.432 1.005 -1.739 1.00 0.43 H new ATOM 0 HD12 ILE A 84 7.685 -0.570 -2.099 1.00 0.43 H new ATOM 0 HD13 ILE A 84 9.284 -0.170 -2.770 1.00 0.43 H new ATOM 1147 N TYR A 85 5.025 1.232 -7.045 1.00 0.33 N ATOM 1148 CA TYR A 85 3.788 2.006 -7.079 1.00 0.37 C ATOM 1149 C TYR A 85 2.888 1.681 -5.891 1.00 0.33 C ATOM 1150 O TYR A 85 2.876 0.555 -5.394 1.00 0.35 O ATOM 1151 CB TYR A 85 3.035 1.742 -8.384 1.00 0.47 C ATOM 1152 CG TYR A 85 3.759 2.241 -9.614 1.00 0.61 C ATOM 1153 CD1 TYR A 85 4.580 3.360 -9.555 1.00 1.58 C ATOM 1154 CD2 TYR A 85 3.621 1.592 -10.835 1.00 1.17 C ATOM 1155 CE1 TYR A 85 5.243 3.819 -10.677 1.00 1.78 C ATOM 1156 CE2 TYR A 85 4.281 2.045 -11.962 1.00 1.32 C ATOM 1157 CZ TYR A 85 5.090 3.158 -11.878 1.00 1.18 C ATOM 1158 OH TYR A 85 5.748 3.612 -12.997 1.00 1.50 O ATOM 0 H TYR A 85 5.125 0.567 -7.812 1.00 0.33 H new ATOM 0 HA TYR A 85 4.058 3.060 -7.020 1.00 0.37 H new ATOM 0 HB2 TYR A 85 2.863 0.670 -8.484 1.00 0.47 H new ATOM 0 HB3 TYR A 85 2.056 2.218 -8.331 1.00 0.47 H new ATOM 0 HD1 TYR A 85 4.702 3.880 -8.616 1.00 1.58 H new ATOM 0 HD2 TYR A 85 2.988 0.720 -10.905 1.00 1.17 H new ATOM 0 HE1 TYR A 85 5.878 4.691 -10.614 1.00 1.78 H new ATOM 0 HE2 TYR A 85 4.163 1.529 -12.904 1.00 1.32 H new ATOM 0 HH TYR A 85 5.534 3.034 -13.759 1.00 1.50 H new ATOM 1168 N ILE A 86 2.131 2.680 -5.448 1.00 0.32 N ATOM 1169 CA ILE A 86 1.218 2.517 -4.326 1.00 0.34 C ATOM 1170 C ILE A 86 -0.192 2.952 -4.715 1.00 0.38 C ATOM 1171 O ILE A 86 -0.480 4.146 -4.804 1.00 0.58 O ATOM 1172 CB ILE A 86 1.687 3.334 -3.105 1.00 0.43 C ATOM 1173 CG1 ILE A 86 2.746 2.559 -2.321 1.00 0.50 C ATOM 1174 CG2 ILE A 86 0.509 3.685 -2.210 1.00 0.46 C ATOM 1175 CD1 ILE A 86 3.822 3.442 -1.726 1.00 0.56 C ATOM 0 H ILE A 86 2.134 3.616 -5.853 1.00 0.32 H new ATOM 0 HA ILE A 86 1.210 1.460 -4.059 1.00 0.34 H new ATOM 0 HB ILE A 86 2.132 4.263 -3.462 1.00 0.43 H new ATOM 0 HG12 ILE A 86 2.259 2.003 -1.520 1.00 0.50 H new ATOM 0 HG13 ILE A 86 3.211 1.826 -2.980 1.00 0.50 H new ATOM 0 HG21 ILE A 86 0.861 4.261 -1.354 1.00 0.46 H new ATOM 0 HG22 ILE A 86 -0.213 4.276 -2.774 1.00 0.46 H new ATOM 0 HG23 ILE A 86 0.033 2.769 -1.859 1.00 0.46 H new ATOM 0 HD11 ILE A 86 4.539 2.826 -1.184 1.00 0.56 H new ATOM 0 HD12 ILE A 86 4.335 3.979 -2.524 1.00 0.56 H new ATOM 0 HD13 ILE A 86 3.368 4.158 -1.041 1.00 0.56 H new ATOM 1187 N GLN A 87 -1.067 1.980 -4.952 1.00 0.34 N ATOM 1188 CA GLN A 87 -2.444 2.271 -5.337 1.00 0.39 C ATOM 1189 C GLN A 87 -3.421 1.852 -4.244 1.00 0.41 C ATOM 1190 O GLN A 87 -3.043 1.191 -3.277 1.00 0.53 O ATOM 1191 CB GLN A 87 -2.790 1.560 -6.647 1.00 0.59 C ATOM 1192 CG GLN A 87 -2.382 2.336 -7.888 1.00 1.11 C ATOM 1193 CD GLN A 87 -3.307 2.086 -9.063 1.00 1.63 C ATOM 1194 OE1 GLN A 87 -4.338 1.427 -8.926 1.00 2.36 O ATOM 1195 NE2 GLN A 87 -2.941 2.611 -10.227 1.00 2.07 N ATOM 0 H GLN A 87 -0.848 0.986 -4.885 1.00 0.34 H new ATOM 0 HA GLN A 87 -2.532 3.348 -5.480 1.00 0.39 H new ATOM 0 HB2 GLN A 87 -2.302 0.586 -6.661 1.00 0.59 H new ATOM 0 HB3 GLN A 87 -3.864 1.379 -6.679 1.00 0.59 H new ATOM 0 HG2 GLN A 87 -2.372 3.402 -7.659 1.00 1.11 H new ATOM 0 HG3 GLN A 87 -1.365 2.060 -8.166 1.00 1.11 H new ATOM 0 HE21 GLN A 87 -2.078 3.150 -10.294 1.00 2.07 H new ATOM 0 HE22 GLN A 87 -3.523 2.475 -11.053 1.00 2.07 H new ATOM 1204 N PHE A 88 -4.682 2.242 -4.406 1.00 0.43 N ATOM 1205 CA PHE A 88 -5.719 1.909 -3.436 1.00 0.52 C ATOM 1206 C PHE A 88 -6.061 0.424 -3.494 1.00 0.74 C ATOM 1207 O PHE A 88 -5.438 -0.339 -4.233 1.00 1.07 O ATOM 1208 CB PHE A 88 -6.976 2.741 -3.695 1.00 0.47 C ATOM 1209 CG PHE A 88 -6.864 4.163 -3.223 1.00 0.46 C ATOM 1210 CD1 PHE A 88 -6.673 4.449 -1.881 1.00 1.09 C ATOM 1211 CD2 PHE A 88 -6.953 5.213 -4.122 1.00 1.41 C ATOM 1212 CE1 PHE A 88 -6.571 5.756 -1.444 1.00 1.07 C ATOM 1213 CE2 PHE A 88 -6.852 6.523 -3.691 1.00 1.46 C ATOM 1214 CZ PHE A 88 -6.661 6.794 -2.351 1.00 0.55 C ATOM 0 H PHE A 88 -5.010 2.790 -5.201 1.00 0.43 H new ATOM 0 HA PHE A 88 -5.337 2.139 -2.441 1.00 0.52 H new ATOM 0 HB2 PHE A 88 -7.190 2.738 -4.764 1.00 0.47 H new ATOM 0 HB3 PHE A 88 -7.823 2.268 -3.199 1.00 0.47 H new ATOM 0 HD1 PHE A 88 -6.603 3.641 -1.168 1.00 1.09 H new ATOM 0 HD2 PHE A 88 -7.103 5.006 -5.171 1.00 1.41 H new ATOM 0 HE1 PHE A 88 -6.421 5.966 -0.395 1.00 1.07 H new ATOM 0 HE2 PHE A 88 -6.922 7.333 -4.402 1.00 1.46 H new ATOM 0 HZ PHE A 88 -6.582 7.816 -2.012 1.00 0.55 H new