USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 556 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 -108:sc= -0.969! USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0.79 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 11 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.061) USER MOD Single : A 12 SER OG : rot -19:sc= 0.831 USER MOD Single : A 17 SER OG : rot 100:sc= 0.409 USER MOD Single : A 22 HIS : no HD1:sc= 0.405 K(o=1.5,f=-8.8!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0965 K(o=-0.097,f=0.51) USER MOD Single : A 33 MET CE :methyl 162:sc= -0.0682 (180deg=-0.493) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 156:sc= -0.445 (180deg=-2.1!) USER MOD Single : A 46 GLN : amide:sc= -2.96! K(o=-3!,f=-1.1) USER MOD Single : A 49 LYS NZ :NH3+ 150:sc= 1.1 (180deg=0.519) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl -171:sc= -0.0248 (180deg=-0.203) USER MOD Single : A 67 THR OG1 : rot 117:sc= 1.28 USER MOD Single : A 74 GLN : amide:sc= -1.59 X(o=-1.6,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 10.814 -7.849 -7.527 1.00 0.70 N ATOM 11 CA PRO A 2 9.416 -8.216 -7.737 1.00 0.54 C ATOM 12 C PRO A 2 8.451 -7.180 -7.170 1.00 0.42 C ATOM 13 O PRO A 2 8.635 -6.672 -6.058 1.00 0.41 O ATOM 14 CB PRO A 2 9.281 -9.547 -6.997 1.00 0.73 C ATOM 15 CG PRO A 2 10.330 -9.509 -5.942 1.00 0.95 C ATOM 16 CD PRO A 2 11.453 -8.669 -6.481 1.00 0.85 C ATOM 0 HA PRO A 2 9.166 -8.280 -8.796 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.288 -9.658 -6.562 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.430 -10.390 -7.671 1.00 0.73 H new ATOM 0 HG2 PRO A 2 9.936 -9.083 -5.019 1.00 0.95 H new ATOM 0 HG3 PRO A 2 10.678 -10.515 -5.705 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.897 -8.048 -5.702 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.252 -9.286 -6.890 1.00 0.85 H new ATOM 24 N GLU A 3 7.420 -6.884 -7.938 1.00 0.42 N ATOM 25 CA GLU A 3 6.438 -5.884 -7.569 1.00 0.34 C ATOM 26 C GLU A 3 5.161 -6.569 -7.092 1.00 0.32 C ATOM 27 O GLU A 3 4.447 -7.192 -7.879 1.00 0.45 O ATOM 28 CB GLU A 3 6.154 -4.991 -8.776 1.00 0.40 C ATOM 29 CG GLU A 3 5.157 -3.879 -8.517 1.00 0.46 C ATOM 30 CD GLU A 3 4.795 -3.149 -9.790 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.578 -2.280 -10.225 1.00 1.13 O ATOM 32 OE2 GLU A 3 3.731 -3.463 -10.372 1.00 1.02 O ATOM 0 H GLU A 3 7.240 -7.331 -8.837 1.00 0.42 H new ATOM 0 HA GLU A 3 6.822 -5.268 -6.756 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.092 -4.549 -9.113 1.00 0.40 H new ATOM 0 HB3 GLU A 3 5.783 -5.612 -9.591 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.256 -4.295 -8.067 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.576 -3.174 -7.799 1.00 0.46 H new ATOM 39 N HIS A 4 4.876 -6.456 -5.806 1.00 0.26 N ATOM 40 CA HIS A 4 3.740 -7.147 -5.219 1.00 0.28 C ATOM 41 C HIS A 4 2.576 -6.178 -5.060 1.00 0.27 C ATOM 42 O HIS A 4 2.783 -5.001 -4.764 1.00 0.36 O ATOM 43 CB HIS A 4 4.110 -7.738 -3.851 1.00 0.33 C ATOM 44 CG HIS A 4 5.403 -8.507 -3.830 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.519 -9.823 -4.230 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.644 -8.130 -3.435 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.770 -10.219 -4.082 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.472 -9.210 -3.601 1.00 0.54 N ATOM 0 H HIS A 4 5.415 -5.893 -5.148 1.00 0.26 H new ATOM 0 HA HIS A 4 3.450 -7.962 -5.882 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.173 -6.928 -3.125 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.305 -8.397 -3.525 1.00 0.33 H new ATOM 0 HD2 HIS A 4 6.928 -7.158 -3.059 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.154 -11.201 -4.315 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.469 -9.230 -3.387 1.00 0.54 H new ATOM 57 N ARG A 5 1.365 -6.665 -5.272 1.00 0.30 N ATOM 58 CA ARG A 5 0.171 -5.847 -5.106 1.00 0.33 C ATOM 59 C ARG A 5 -0.360 -5.983 -3.688 1.00 0.23 C ATOM 60 O ARG A 5 -0.221 -7.039 -3.067 1.00 0.32 O ATOM 61 CB ARG A 5 -0.904 -6.259 -6.116 1.00 0.49 C ATOM 62 CG ARG A 5 -0.531 -5.939 -7.556 1.00 0.85 C ATOM 63 CD ARG A 5 -0.558 -4.444 -7.815 1.00 0.80 C ATOM 64 NE ARG A 5 0.343 -4.054 -8.901 1.00 1.37 N ATOM 65 CZ ARG A 5 0.176 -2.966 -9.656 1.00 1.81 C ATOM 66 NH1 ARG A 5 -0.938 -2.249 -9.559 1.00 2.17 N ATOM 67 NH2 ARG A 5 1.117 -2.607 -10.522 1.00 2.51 N ATOM 0 H ARG A 5 1.180 -7.626 -5.560 1.00 0.30 H new ATOM 0 HA ARG A 5 0.433 -4.805 -5.287 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -1.087 -7.330 -6.025 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.838 -5.754 -5.869 1.00 0.49 H new ATOM 0 HG2 ARG A 5 0.464 -6.329 -7.771 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -1.223 -6.440 -8.233 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.575 -4.138 -8.061 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -0.277 -3.914 -6.905 1.00 0.80 H new ATOM 0 HE ARG A 5 1.148 -4.650 -9.092 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -1.670 -2.529 -8.906 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -1.062 -1.418 -10.138 1.00 2.17 H new ATOM 0 HH21 ARG A 5 1.968 -3.163 -10.610 1.00 2.51 H new ATOM 0 HH22 ARG A 5 0.989 -1.776 -11.099 1.00 2.51 H new ATOM 81 N ALA A 6 -0.947 -4.917 -3.167 1.00 0.18 N ATOM 82 CA ALA A 6 -1.478 -4.942 -1.819 1.00 0.24 C ATOM 83 C ALA A 6 -2.683 -4.027 -1.689 1.00 0.21 C ATOM 84 O ALA A 6 -2.719 -2.944 -2.262 1.00 0.23 O ATOM 85 CB ALA A 6 -0.401 -4.542 -0.826 1.00 0.41 C ATOM 0 H ALA A 6 -1.066 -4.030 -3.656 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.803 -5.959 -1.599 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.811 -4.564 0.184 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.434 -5.239 -0.894 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.052 -3.535 -1.054 1.00 0.41 H new ATOM 91 N VAL A 7 -3.679 -4.485 -0.955 1.00 0.19 N ATOM 92 CA VAL A 7 -4.836 -3.665 -0.637 1.00 0.16 C ATOM 93 C VAL A 7 -4.907 -3.430 0.869 1.00 0.16 C ATOM 94 O VAL A 7 -4.407 -4.241 1.649 1.00 0.20 O ATOM 95 CB VAL A 7 -6.145 -4.317 -1.128 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.151 -4.411 -2.644 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.338 -5.693 -0.507 1.00 0.24 C ATOM 0 H VAL A 7 -3.711 -5.427 -0.565 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.723 -2.711 -1.152 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.977 -3.687 -0.813 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.081 -4.873 -2.976 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.070 -3.411 -3.071 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.307 -5.016 -2.974 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.268 -6.129 -0.871 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.503 -6.337 -0.783 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.381 -5.600 0.578 1.00 0.24 H new ATOM 107 N GLY A 8 -5.495 -2.315 1.280 1.00 0.19 N ATOM 108 CA GLY A 8 -5.609 -2.029 2.698 1.00 0.23 C ATOM 109 C GLY A 8 -6.153 -0.642 2.968 1.00 0.20 C ATOM 110 O GLY A 8 -6.569 0.052 2.043 1.00 0.28 O ATOM 0 H GLY A 8 -5.893 -1.607 0.663 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.261 -2.768 3.163 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.629 -2.129 3.165 1.00 0.23 H new ATOM 114 N ARG A 9 -6.134 -0.239 4.230 1.00 0.19 N ATOM 115 CA ARG A 9 -6.663 1.052 4.642 1.00 0.19 C ATOM 116 C ARG A 9 -5.537 1.978 5.048 1.00 0.19 C ATOM 117 O ARG A 9 -4.661 1.605 5.828 1.00 0.24 O ATOM 118 CB ARG A 9 -7.647 0.898 5.805 1.00 0.25 C ATOM 119 CG ARG A 9 -9.088 0.706 5.369 1.00 0.49 C ATOM 120 CD ARG A 9 -9.998 0.421 6.554 1.00 0.63 C ATOM 121 NE ARG A 9 -9.563 -0.750 7.316 1.00 1.52 N ATOM 122 CZ ARG A 9 -10.269 -1.312 8.298 1.00 2.08 C ATOM 123 NH1 ARG A 9 -11.504 -0.899 8.561 1.00 2.10 N ATOM 124 NH2 ARG A 9 -9.756 -2.312 8.999 1.00 3.19 N ATOM 0 H ARG A 9 -5.753 -0.796 4.995 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.194 1.481 3.792 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -7.345 0.045 6.413 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.584 1.781 6.441 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -9.434 1.600 4.850 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.147 -0.118 4.658 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.021 1.291 7.210 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -11.016 0.263 6.198 1.00 0.63 H new ATOM 0 HE ARG A 9 -8.661 -1.164 7.081 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -11.918 -0.147 8.010 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -12.038 -1.334 9.314 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -8.819 -2.654 8.788 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -10.298 -2.740 9.749 1.00 3.19 H new ATOM 138 N ILE A 10 -5.559 3.179 4.510 1.00 0.17 N ATOM 139 CA ILE A 10 -4.557 4.170 4.834 1.00 0.18 C ATOM 140 C ILE A 10 -4.663 4.560 6.295 1.00 0.19 C ATOM 141 O ILE A 10 -5.726 4.963 6.767 1.00 0.22 O ATOM 142 CB ILE A 10 -4.707 5.431 3.970 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.722 5.066 2.485 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.588 6.416 4.273 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.516 4.264 2.046 1.00 0.23 C ATOM 0 H ILE A 10 -6.264 3.493 3.843 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.582 3.725 4.633 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.657 5.907 4.212 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.625 4.496 2.269 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.774 5.981 1.895 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.708 7.305 3.653 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.628 6.699 5.325 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.626 5.951 4.058 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.595 4.041 0.982 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.609 4.840 2.230 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.474 3.332 2.609 1.00 0.23 H new ATOM 157 N GLN A 11 -3.567 4.428 7.011 1.00 0.21 N ATOM 158 CA GLN A 11 -3.538 4.779 8.412 1.00 0.26 C ATOM 159 C GLN A 11 -3.291 6.272 8.551 1.00 0.26 C ATOM 160 O GLN A 11 -4.031 6.975 9.241 1.00 0.32 O ATOM 161 CB GLN A 11 -2.450 3.974 9.124 1.00 0.34 C ATOM 162 CG GLN A 11 -2.427 4.140 10.631 1.00 0.62 C ATOM 163 CD GLN A 11 -3.651 3.555 11.313 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.088 4.041 12.354 1.00 1.13 O ATOM 165 NE2 GLN A 11 -4.203 2.501 10.737 1.00 0.52 N ATOM 0 H GLN A 11 -2.682 4.079 6.643 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.495 4.540 8.875 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.586 2.918 8.890 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.479 4.267 8.724 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.533 3.661 11.030 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.356 5.200 10.873 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.810 2.128 9.873 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.022 2.061 11.157 1.00 0.52 H new ATOM 174 N SER A 12 -2.253 6.751 7.877 1.00 0.24 N ATOM 175 CA SER A 12 -1.929 8.171 7.850 1.00 0.26 C ATOM 176 C SER A 12 -1.039 8.486 6.651 1.00 0.24 C ATOM 177 O SER A 12 -0.449 7.585 6.054 1.00 0.31 O ATOM 178 CB SER A 12 -1.213 8.593 9.133 1.00 0.33 C ATOM 179 OG SER A 12 -1.970 8.266 10.287 1.00 0.75 O ATOM 0 H SER A 12 -1.614 6.168 7.336 1.00 0.24 H new ATOM 0 HA SER A 12 -2.864 8.726 7.769 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.240 8.104 9.185 1.00 0.33 H new ATOM 0 HB3 SER A 12 -1.029 9.667 9.111 1.00 0.33 H new ATOM 0 HG SER A 12 -2.906 8.121 10.034 1.00 0.75 H new ATOM 185 N ILE A 13 -0.948 9.761 6.310 1.00 0.28 N ATOM 186 CA ILE A 13 -0.089 10.216 5.226 1.00 0.30 C ATOM 187 C ILE A 13 1.114 10.954 5.810 1.00 0.36 C ATOM 188 O ILE A 13 0.975 11.714 6.770 1.00 0.44 O ATOM 189 CB ILE A 13 -0.865 11.153 4.269 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.022 10.392 3.622 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.049 11.744 3.205 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.930 11.260 2.777 1.00 0.77 C ATOM 0 H ILE A 13 -1.465 10.508 6.774 1.00 0.28 H new ATOM 0 HA ILE A 13 0.250 9.350 4.658 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.265 11.982 4.853 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.617 9.594 3.000 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.614 9.917 4.404 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.529 12.397 2.551 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.841 12.320 3.684 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.491 10.939 2.617 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.726 10.648 2.352 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.366 12.043 3.398 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.353 11.715 1.972 1.00 0.77 H new ATOM 204 N GLY A 14 2.285 10.718 5.242 1.00 0.44 N ATOM 205 CA GLY A 14 3.495 11.332 5.754 1.00 0.60 C ATOM 206 C GLY A 14 4.118 12.304 4.776 1.00 0.77 C ATOM 207 O GLY A 14 3.467 12.746 3.830 1.00 1.06 O ATOM 0 H GLY A 14 2.422 10.111 4.434 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.267 11.854 6.683 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.218 10.553 5.996 1.00 0.60 H new ATOM 211 N GLU A 15 5.382 12.625 5.007 1.00 0.88 N ATOM 212 CA GLU A 15 6.109 13.568 4.167 1.00 1.05 C ATOM 213 C GLU A 15 6.651 12.865 2.929 1.00 0.84 C ATOM 214 O GLU A 15 6.600 13.397 1.822 1.00 1.00 O ATOM 215 CB GLU A 15 7.266 14.189 4.951 1.00 1.34 C ATOM 216 CG GLU A 15 6.840 14.892 6.230 1.00 1.90 C ATOM 217 CD GLU A 15 6.004 16.130 5.977 1.00 2.12 C ATOM 218 OE1 GLU A 15 6.586 17.180 5.641 1.00 2.51 O ATOM 219 OE2 GLU A 15 4.765 16.059 6.130 1.00 2.50 O ATOM 0 H GLU A 15 5.931 12.243 5.777 1.00 0.88 H new ATOM 0 HA GLU A 15 5.422 14.355 3.857 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.983 13.407 5.200 1.00 1.34 H new ATOM 0 HB3 GLU A 15 7.783 14.904 4.311 1.00 1.34 H new ATOM 0 HG2 GLU A 15 6.271 14.197 6.848 1.00 1.90 H new ATOM 0 HG3 GLU A 15 7.728 15.170 6.798 1.00 1.90 H new ATOM 226 N ARG A 16 7.179 11.665 3.131 1.00 0.60 N ATOM 227 CA ARG A 16 7.750 10.881 2.037 1.00 0.53 C ATOM 228 C ARG A 16 7.381 9.413 2.161 1.00 0.38 C ATOM 229 O ARG A 16 7.868 8.570 1.409 1.00 0.41 O ATOM 230 CB ARG A 16 9.273 11.038 1.979 1.00 0.67 C ATOM 231 CG ARG A 16 9.946 11.266 3.328 1.00 0.91 C ATOM 232 CD ARG A 16 9.893 10.041 4.230 1.00 1.39 C ATOM 233 NE ARG A 16 10.510 10.312 5.527 1.00 2.20 N ATOM 234 CZ ARG A 16 10.517 9.464 6.557 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.903 8.291 6.473 1.00 3.02 N ATOM 236 NH2 ARG A 16 11.119 9.805 7.686 1.00 3.93 N ATOM 0 H ARG A 16 7.225 11.210 4.043 1.00 0.60 H new ATOM 0 HA ARG A 16 7.327 11.265 1.109 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.699 10.144 1.523 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.513 11.875 1.323 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.987 11.547 3.166 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.464 12.104 3.832 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.856 9.737 4.374 1.00 1.39 H new ATOM 0 HD3 ARG A 16 10.405 9.209 3.748 1.00 1.39 H new ATOM 0 HE ARG A 16 10.968 11.214 5.654 1.00 2.20 H new ATOM 0 HH11 ARG A 16 9.419 8.029 5.614 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.915 7.651 7.267 1.00 3.02 H new ATOM 0 HH21 ARG A 16 11.575 10.714 7.766 1.00 3.93 H new ATOM 0 HH22 ARG A 16 11.126 9.159 8.475 1.00 3.93 H new ATOM 250 N SER A 17 6.537 9.112 3.124 1.00 0.33 N ATOM 251 CA SER A 17 6.047 7.766 3.312 1.00 0.37 C ATOM 252 C SER A 17 4.719 7.802 4.025 1.00 0.39 C ATOM 253 O SER A 17 4.482 8.673 4.859 1.00 0.54 O ATOM 254 CB SER A 17 7.055 6.936 4.100 1.00 0.47 C ATOM 255 OG SER A 17 7.602 7.687 5.172 1.00 0.94 O ATOM 0 H SER A 17 6.174 9.790 3.794 1.00 0.33 H new ATOM 0 HA SER A 17 5.912 7.299 2.336 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.570 6.040 4.488 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.855 6.604 3.438 1.00 0.47 H new ATOM 0 HG SER A 17 7.150 7.443 6.007 1.00 0.94 H new ATOM 261 N LEU A 18 3.847 6.879 3.691 1.00 0.35 N ATOM 262 CA LEU A 18 2.538 6.831 4.323 1.00 0.35 C ATOM 263 C LEU A 18 2.360 5.492 5.010 1.00 0.26 C ATOM 264 O LEU A 18 2.808 4.463 4.502 1.00 0.30 O ATOM 265 CB LEU A 18 1.403 7.044 3.312 1.00 0.46 C ATOM 266 CG LEU A 18 1.777 7.755 2.008 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.611 7.708 1.033 1.00 1.03 C ATOM 268 CD2 LEU A 18 2.177 9.197 2.269 1.00 0.78 C ATOM 0 H LEU A 18 4.013 6.155 2.992 1.00 0.35 H new ATOM 0 HA LEU A 18 2.489 7.641 5.051 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.981 6.071 3.062 1.00 0.46 H new ATOM 0 HB3 LEU A 18 0.614 7.617 3.800 1.00 0.46 H new ATOM 0 HG LEU A 18 2.631 7.236 1.572 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.888 8.216 0.110 1.00 1.03 H new ATOM 0 HD12 LEU A 18 0.361 6.670 0.815 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.253 8.204 1.475 1.00 1.03 H new ATOM 0 HD21 LEU A 18 2.438 9.679 1.327 1.00 0.78 H new ATOM 0 HD22 LEU A 18 1.344 9.728 2.730 1.00 0.78 H new ATOM 0 HD23 LEU A 18 3.037 9.221 2.938 1.00 0.78 H new ATOM 280 N ILE A 19 1.729 5.502 6.169 1.00 0.20 N ATOM 281 CA ILE A 19 1.481 4.270 6.888 1.00 0.19 C ATOM 282 C ILE A 19 0.128 3.711 6.477 1.00 0.17 C ATOM 283 O ILE A 19 -0.880 4.411 6.518 1.00 0.19 O ATOM 284 CB ILE A 19 1.522 4.466 8.418 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.742 5.305 8.816 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.560 3.108 9.112 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.844 5.572 10.303 1.00 0.56 C ATOM 0 H ILE A 19 1.382 6.344 6.629 1.00 0.20 H new ATOM 0 HA ILE A 19 2.275 3.569 6.630 1.00 0.19 H new ATOM 0 HB ILE A 19 0.624 4.998 8.731 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.646 4.793 8.486 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.704 6.258 8.287 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.589 3.252 10.192 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.670 2.538 8.846 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.449 2.562 8.795 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.732 6.171 10.505 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.958 6.112 10.637 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.915 4.625 10.839 1.00 0.56 H new ATOM 299 N ILE A 20 0.122 2.459 6.063 1.00 0.15 N ATOM 300 CA ILE A 20 -1.078 1.815 5.566 1.00 0.15 C ATOM 301 C ILE A 20 -1.319 0.498 6.295 1.00 0.15 C ATOM 302 O ILE A 20 -0.484 -0.410 6.246 1.00 0.16 O ATOM 303 CB ILE A 20 -0.966 1.523 4.053 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.528 2.779 3.288 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.295 1.004 3.514 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.276 2.544 1.813 1.00 0.21 C ATOM 0 H ILE A 20 0.948 1.860 6.062 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.910 2.497 5.743 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.207 0.754 3.906 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.296 3.545 3.398 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.381 3.171 3.744 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.201 0.803 2.447 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.565 0.085 4.034 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.070 1.753 3.675 1.00 0.20 H new ATOM 0 HD11 ILE A 20 0.029 3.479 1.343 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.513 1.802 1.692 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.189 2.182 1.341 1.00 0.21 H new ATOM 318 N ALA A 21 -2.441 0.405 6.996 1.00 0.17 N ATOM 319 CA ALA A 21 -2.881 -0.866 7.541 1.00 0.18 C ATOM 320 C ALA A 21 -3.398 -1.739 6.409 1.00 0.17 C ATOM 321 O ALA A 21 -4.573 -1.670 6.041 1.00 0.20 O ATOM 322 CB ALA A 21 -3.961 -0.666 8.592 1.00 0.22 C ATOM 0 H ALA A 21 -3.058 1.192 7.198 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.036 -1.356 8.026 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.272 -1.635 8.983 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.569 -0.055 9.405 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.818 -0.164 8.142 1.00 0.22 H new ATOM 328 N HIS A 22 -2.511 -2.531 5.836 1.00 0.17 N ATOM 329 CA HIS A 22 -2.859 -3.324 4.671 1.00 0.19 C ATOM 330 C HIS A 22 -3.418 -4.677 5.076 1.00 0.21 C ATOM 331 O HIS A 22 -3.061 -5.225 6.123 1.00 0.21 O ATOM 332 CB HIS A 22 -1.657 -3.503 3.731 1.00 0.22 C ATOM 333 CG HIS A 22 -0.487 -4.235 4.329 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.494 -5.590 4.593 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.744 -3.794 4.685 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.678 -5.945 5.086 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.447 -4.877 5.150 1.00 0.27 N ATOM 0 H HIS A 22 -1.549 -2.642 6.156 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.633 -2.779 4.130 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.987 -4.040 2.842 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.322 -2.519 3.403 1.00 0.22 H new ATOM 0 HD2 HIS A 22 1.105 -2.778 4.616 1.00 0.24 H new ATOM 0 HE1 HIS A 22 0.959 -6.943 5.387 1.00 0.27 H new ATOM 0 HE2 HIS A 22 2.409 -4.858 5.490 1.00 0.27 H new ATOM 346 N GLU A 23 -4.278 -5.204 4.223 1.00 0.26 N ATOM 347 CA GLU A 23 -4.908 -6.499 4.430 1.00 0.31 C ATOM 348 C GLU A 23 -3.904 -7.631 4.299 1.00 0.33 C ATOM 349 O GLU A 23 -2.682 -7.420 4.310 1.00 0.32 O ATOM 350 CB GLU A 23 -6.006 -6.712 3.390 1.00 0.42 C ATOM 351 CG GLU A 23 -7.101 -5.664 3.420 1.00 1.27 C ATOM 352 CD GLU A 23 -7.926 -5.694 4.688 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.542 -5.032 5.671 1.00 3.05 O ATOM 354 OE2 GLU A 23 -8.979 -6.358 4.699 1.00 2.23 O ATOM 0 H GLU A 23 -4.562 -4.742 3.359 1.00 0.26 H new ATOM 0 HA GLU A 23 -5.324 -6.505 5.438 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.555 -6.722 2.398 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -6.453 -7.694 3.546 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.652 -4.677 3.311 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -7.759 -5.812 2.564 1.00 1.27 H new ATOM 361 N ALA A 24 -4.436 -8.835 4.167 1.00 0.41 N ATOM 362 CA ALA A 24 -3.617 -10.005 3.934 1.00 0.49 C ATOM 363 C ALA A 24 -3.047 -9.965 2.530 1.00 0.67 C ATOM 364 O ALA A 24 -3.780 -10.045 1.548 1.00 1.50 O ATOM 365 CB ALA A 24 -4.415 -11.281 4.140 1.00 0.56 C ATOM 0 H ALA A 24 -5.437 -9.024 4.218 1.00 0.41 H new ATOM 0 HA ALA A 24 -2.799 -9.999 4.654 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -3.775 -12.144 3.958 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -4.788 -11.315 5.163 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -5.256 -11.300 3.446 1.00 0.56 H new ATOM 371 N ILE A 25 -1.742 -9.809 2.450 1.00 0.48 N ATOM 372 CA ILE A 25 -1.043 -9.780 1.177 1.00 0.48 C ATOM 373 C ILE A 25 -0.544 -11.173 0.812 1.00 0.58 C ATOM 374 O ILE A 25 0.463 -11.632 1.349 1.00 0.63 O ATOM 375 CB ILE A 25 0.174 -8.831 1.219 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.245 -7.419 1.622 1.00 0.35 C ATOM 377 CG2 ILE A 25 0.864 -8.809 -0.136 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.918 -6.456 1.714 1.00 0.58 C ATOM 0 H ILE A 25 -1.135 -9.699 3.262 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.754 -9.422 0.433 1.00 0.48 H new ATOM 0 HB ILE A 25 0.872 -9.203 1.969 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.966 -7.040 0.897 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.753 -7.459 2.586 1.00 0.35 H new ATOM 0 HG21 ILE A 25 1.721 -8.137 -0.097 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.202 -9.814 -0.389 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.164 -8.460 -0.895 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.553 -5.471 2.004 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.628 -6.814 2.459 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.412 -6.389 0.745 1.00 0.58 H new ATOM 390 N PRO A 26 -1.233 -11.867 -0.104 1.00 0.66 N ATOM 391 CA PRO A 26 -0.837 -13.204 -0.541 1.00 0.77 C ATOM 392 C PRO A 26 0.346 -13.158 -1.501 1.00 0.80 C ATOM 393 O PRO A 26 0.916 -14.189 -1.857 1.00 0.96 O ATOM 394 CB PRO A 26 -2.087 -13.748 -1.255 1.00 0.87 C ATOM 395 CG PRO A 26 -3.160 -12.728 -1.042 1.00 0.97 C ATOM 396 CD PRO A 26 -2.460 -11.430 -0.774 1.00 0.70 C ATOM 0 HA PRO A 26 -0.514 -13.826 0.294 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.896 -13.897 -2.318 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.381 -14.715 -0.846 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -3.802 -12.650 -1.920 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.799 -13.005 -0.204 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.249 -10.885 -1.694 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -3.055 -10.770 -0.142 1.00 0.70 H new ATOM 404 N SER A 27 0.708 -11.955 -1.925 1.00 0.72 N ATOM 405 CA SER A 27 1.843 -11.770 -2.812 1.00 0.74 C ATOM 406 C SER A 27 3.146 -11.720 -2.012 1.00 0.73 C ATOM 407 O SER A 27 4.221 -12.023 -2.530 1.00 0.80 O ATOM 408 CB SER A 27 1.672 -10.475 -3.612 1.00 0.73 C ATOM 409 OG SER A 27 0.314 -10.269 -3.970 1.00 1.10 O ATOM 0 H SER A 27 0.229 -11.092 -1.667 1.00 0.72 H new ATOM 0 HA SER A 27 1.890 -12.614 -3.500 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.028 -9.630 -3.022 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.286 -10.516 -4.512 1.00 0.73 H new ATOM 0 HG SER A 27 0.233 -9.435 -4.478 1.00 1.10 H new ATOM 415 N ALA A 28 3.047 -11.333 -0.746 1.00 0.69 N ATOM 416 CA ALA A 28 4.224 -11.198 0.102 1.00 0.74 C ATOM 417 C ALA A 28 4.107 -12.041 1.365 1.00 0.79 C ATOM 418 O ALA A 28 5.008 -12.034 2.203 1.00 0.89 O ATOM 419 CB ALA A 28 4.449 -9.737 0.454 1.00 0.72 C ATOM 0 H ALA A 28 2.165 -11.108 -0.285 1.00 0.69 H new ATOM 0 HA ALA A 28 5.084 -11.566 -0.457 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.331 -9.647 1.088 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.599 -9.162 -0.460 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.579 -9.353 0.986 1.00 0.72 H new ATOM 425 N GLN A 29 2.992 -12.760 1.494 1.00 0.77 N ATOM 426 CA GLN A 29 2.733 -13.612 2.657 1.00 0.82 C ATOM 427 C GLN A 29 2.618 -12.786 3.936 1.00 0.81 C ATOM 428 O GLN A 29 2.928 -13.262 5.027 1.00 0.96 O ATOM 429 CB GLN A 29 3.826 -14.679 2.806 1.00 0.99 C ATOM 430 CG GLN A 29 3.551 -15.969 2.042 1.00 1.21 C ATOM 431 CD GLN A 29 3.058 -15.733 0.629 1.00 1.37 C ATOM 432 OE1 GLN A 29 1.853 -15.664 0.384 1.00 2.21 O ATOM 433 NE2 GLN A 29 3.983 -15.591 -0.308 1.00 1.29 N ATOM 0 H GLN A 29 2.245 -12.769 0.799 1.00 0.77 H new ATOM 0 HA GLN A 29 1.779 -14.113 2.492 1.00 0.82 H new ATOM 0 HB2 GLN A 29 4.773 -14.262 2.463 1.00 0.99 H new ATOM 0 HB3 GLN A 29 3.945 -14.915 3.863 1.00 0.99 H new ATOM 0 HG2 GLN A 29 4.463 -16.564 2.007 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.809 -16.554 2.586 1.00 1.21 H new ATOM 0 HE21 GLN A 29 4.971 -15.655 -0.063 1.00 1.29 H new ATOM 0 HE22 GLN A 29 3.707 -15.417 -1.275 1.00 1.29 H new ATOM 442 N TRP A 30 2.146 -11.552 3.803 1.00 0.70 N ATOM 443 CA TRP A 30 1.970 -10.686 4.962 1.00 0.73 C ATOM 444 C TRP A 30 0.498 -10.620 5.340 1.00 0.73 C ATOM 445 O TRP A 30 -0.303 -9.983 4.658 1.00 1.02 O ATOM 446 CB TRP A 30 2.501 -9.274 4.692 1.00 0.70 C ATOM 447 CG TRP A 30 3.981 -9.211 4.462 1.00 0.74 C ATOM 448 CD1 TRP A 30 4.907 -10.166 4.777 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.708 -8.124 3.883 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.162 -9.744 4.412 1.00 0.94 N ATOM 451 CE2 TRP A 30 6.066 -8.491 3.865 1.00 0.75 C ATOM 452 CE3 TRP A 30 4.340 -6.875 3.375 1.00 0.64 C ATOM 453 CZ2 TRP A 30 7.056 -7.656 3.356 1.00 0.74 C ATOM 454 CZ3 TRP A 30 5.324 -6.046 2.870 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.666 -6.439 2.864 1.00 0.72 C ATOM 0 H TRP A 30 1.880 -11.132 2.912 1.00 0.70 H new ATOM 0 HA TRP A 30 2.542 -11.109 5.788 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.991 -8.866 3.819 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.248 -8.634 5.537 1.00 0.70 H new ATOM 0 HD1 TRP A 30 4.684 -11.114 5.245 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.024 -10.276 4.529 1.00 0.94 H new ATOM 0 HE3 TRP A 30 3.306 -6.563 3.377 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 8.093 -7.957 3.349 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 5.052 -5.079 2.474 1.00 0.72 H new ATOM 0 HH2 TRP A 30 7.411 -5.768 2.463 1.00 0.72 H new ATOM 466 N GLY A 31 0.162 -11.242 6.455 1.00 0.62 N ATOM 467 CA GLY A 31 -1.223 -11.394 6.848 1.00 0.71 C ATOM 468 C GLY A 31 -1.733 -10.243 7.683 1.00 0.78 C ATOM 469 O GLY A 31 -1.992 -10.406 8.874 1.00 1.67 O ATOM 0 H GLY A 31 0.833 -11.651 7.105 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -1.840 -11.488 5.954 1.00 0.71 H new ATOM 0 HA3 GLY A 31 -1.335 -12.321 7.411 1.00 0.71 H new ATOM 473 N ALA A 32 -1.861 -9.085 7.044 1.00 0.52 N ATOM 474 CA ALA A 32 -2.442 -7.888 7.650 1.00 0.41 C ATOM 475 C ALA A 32 -1.540 -7.275 8.719 1.00 0.42 C ATOM 476 O ALA A 32 -1.208 -7.906 9.725 1.00 0.57 O ATOM 477 CB ALA A 32 -3.830 -8.171 8.213 1.00 0.44 C ATOM 0 H ALA A 32 -1.561 -8.948 6.079 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.537 -7.152 6.851 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.235 -7.261 8.657 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -4.487 -8.507 7.410 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.762 -8.947 8.975 1.00 0.44 H new ATOM 483 N MET A 33 -1.148 -6.031 8.483 1.00 0.33 N ATOM 484 CA MET A 33 -0.318 -5.282 9.418 1.00 0.32 C ATOM 485 C MET A 33 -0.206 -3.834 8.970 1.00 0.27 C ATOM 486 O MET A 33 -0.219 -3.544 7.770 1.00 0.26 O ATOM 487 CB MET A 33 1.075 -5.907 9.552 1.00 0.39 C ATOM 488 CG MET A 33 1.824 -6.033 8.240 1.00 0.49 C ATOM 489 SD MET A 33 3.464 -6.753 8.437 1.00 0.56 S ATOM 490 CE MET A 33 3.052 -8.403 9.006 1.00 0.84 C ATOM 0 H MET A 33 -1.395 -5.513 7.640 1.00 0.33 H new ATOM 0 HA MET A 33 -0.795 -5.318 10.398 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.668 -5.304 10.240 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.976 -6.896 9.999 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.243 -6.648 7.553 1.00 0.49 H new ATOM 0 HG3 MET A 33 1.918 -5.047 7.784 1.00 0.49 H new ATOM 0 HE1 MET A 33 3.911 -9.060 8.869 1.00 0.84 H new ATOM 0 HE2 MET A 33 2.787 -8.368 10.063 1.00 0.84 H new ATOM 0 HE3 MET A 33 2.207 -8.785 8.433 1.00 0.84 H new ATOM 500 N THR A 34 -0.115 -2.930 9.931 1.00 0.28 N ATOM 501 CA THR A 34 0.010 -1.515 9.636 1.00 0.27 C ATOM 502 C THR A 34 1.466 -1.176 9.324 1.00 0.25 C ATOM 503 O THR A 34 2.302 -1.102 10.222 1.00 0.31 O ATOM 504 CB THR A 34 -0.480 -0.660 10.821 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.701 -1.209 11.333 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.716 0.781 10.399 1.00 0.46 C ATOM 0 H THR A 34 -0.126 -3.154 10.926 1.00 0.28 H new ATOM 0 HA THR A 34 -0.611 -1.291 8.768 1.00 0.27 H new ATOM 0 HB THR A 34 0.291 -0.671 11.592 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.012 -0.667 12.088 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.061 1.359 11.256 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.215 1.207 10.024 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.471 0.811 9.613 1.00 0.46 H new ATOM 514 N MET A 35 1.766 -0.995 8.049 1.00 0.21 N ATOM 515 CA MET A 35 3.138 -0.766 7.614 1.00 0.24 C ATOM 516 C MET A 35 3.307 0.594 6.980 1.00 0.21 C ATOM 517 O MET A 35 2.336 1.237 6.601 1.00 0.29 O ATOM 518 CB MET A 35 3.572 -1.818 6.612 1.00 0.31 C ATOM 519 CG MET A 35 3.961 -3.134 7.235 1.00 1.05 C ATOM 520 SD MET A 35 4.479 -4.320 5.989 1.00 1.60 S ATOM 521 CE MET A 35 5.762 -3.355 5.192 1.00 1.45 C ATOM 0 H MET A 35 1.079 -1.002 7.295 1.00 0.21 H new ATOM 0 HA MET A 35 3.759 -0.823 8.508 1.00 0.24 H new ATOM 0 HB2 MET A 35 2.760 -1.988 5.905 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.417 -1.434 6.041 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.770 -2.976 7.948 1.00 1.05 H new ATOM 0 HG3 MET A 35 3.117 -3.537 7.795 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.470 -4.024 4.704 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.313 -2.697 4.448 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.284 -2.756 5.939 1.00 1.45 H new ATOM 531 N GLU A 36 4.551 0.999 6.842 1.00 0.24 N ATOM 532 CA GLU A 36 4.887 2.269 6.220 1.00 0.26 C ATOM 533 C GLU A 36 5.465 2.031 4.827 1.00 0.25 C ATOM 534 O GLU A 36 6.377 1.219 4.659 1.00 0.34 O ATOM 535 CB GLU A 36 5.890 3.030 7.087 1.00 0.35 C ATOM 536 CG GLU A 36 6.248 4.407 6.557 1.00 0.46 C ATOM 537 CD GLU A 36 7.385 5.052 7.325 1.00 0.63 C ATOM 538 OE1 GLU A 36 8.557 4.782 6.998 1.00 1.00 O ATOM 539 OE2 GLU A 36 7.116 5.846 8.251 1.00 0.89 O ATOM 0 H GLU A 36 5.359 0.461 7.156 1.00 0.24 H new ATOM 0 HA GLU A 36 3.981 2.868 6.127 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.480 3.134 8.092 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.801 2.438 7.175 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.525 4.327 5.506 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.370 5.051 6.607 1.00 0.46 H new ATOM 546 N PHE A 37 4.922 2.723 3.836 1.00 0.21 N ATOM 547 CA PHE A 37 5.385 2.580 2.462 1.00 0.20 C ATOM 548 C PHE A 37 6.025 3.874 1.980 1.00 0.23 C ATOM 549 O PHE A 37 5.444 4.953 2.118 1.00 0.37 O ATOM 550 CB PHE A 37 4.230 2.177 1.542 1.00 0.24 C ATOM 551 CG PHE A 37 3.680 0.811 1.844 1.00 0.21 C ATOM 552 CD1 PHE A 37 4.231 -0.316 1.258 1.00 0.28 C ATOM 553 CD2 PHE A 37 2.613 0.655 2.716 1.00 0.26 C ATOM 554 CE1 PHE A 37 3.729 -1.573 1.534 1.00 0.31 C ATOM 555 CE2 PHE A 37 2.107 -0.600 2.994 1.00 0.25 C ATOM 556 CZ PHE A 37 2.665 -1.715 2.401 1.00 0.25 C ATOM 0 H PHE A 37 4.160 3.390 3.957 1.00 0.21 H new ATOM 0 HA PHE A 37 6.136 1.791 2.433 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.430 2.912 1.632 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.572 2.203 0.507 1.00 0.24 H new ATOM 0 HD1 PHE A 37 5.063 -0.211 0.577 1.00 0.28 H new ATOM 0 HD2 PHE A 37 2.173 1.524 3.183 1.00 0.26 H new ATOM 0 HE1 PHE A 37 4.169 -2.444 1.071 1.00 0.31 H new ATOM 0 HE2 PHE A 37 1.276 -0.709 3.675 1.00 0.25 H new ATOM 0 HZ PHE A 37 2.269 -2.697 2.615 1.00 0.25 H new ATOM 566 N ALA A 38 7.224 3.760 1.426 1.00 0.19 N ATOM 567 CA ALA A 38 7.975 4.922 0.972 1.00 0.21 C ATOM 568 C ALA A 38 7.469 5.401 -0.380 1.00 0.24 C ATOM 569 O ALA A 38 7.135 4.592 -1.244 1.00 0.34 O ATOM 570 CB ALA A 38 9.456 4.592 0.898 1.00 0.28 C ATOM 0 H ALA A 38 7.700 2.870 1.280 1.00 0.19 H new ATOM 0 HA ALA A 38 7.830 5.727 1.692 1.00 0.21 H new ATOM 0 HB1 ALA A 38 10.007 5.468 0.557 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.813 4.300 1.885 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.611 3.771 0.198 1.00 0.28 H new ATOM 576 N ALA A 39 7.414 6.714 -0.552 1.00 0.26 N ATOM 577 CA ALA A 39 6.919 7.309 -1.782 1.00 0.35 C ATOM 578 C ALA A 39 7.926 7.172 -2.918 1.00 0.42 C ATOM 579 O ALA A 39 9.139 7.219 -2.693 1.00 0.56 O ATOM 580 CB ALA A 39 6.591 8.777 -1.557 1.00 0.60 C ATOM 0 H ALA A 39 7.709 7.391 0.152 1.00 0.26 H new ATOM 0 HA ALA A 39 6.014 6.773 -2.069 1.00 0.35 H new ATOM 0 HB1 ALA A 39 6.221 9.213 -2.485 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.827 8.865 -0.785 1.00 0.60 H new ATOM 0 HB3 ALA A 39 7.490 9.306 -1.240 1.00 0.60 H new ATOM 586 N PRO A 40 7.430 6.991 -4.153 1.00 0.60 N ATOM 587 CA PRO A 40 8.275 6.976 -5.348 1.00 0.90 C ATOM 588 C PRO A 40 8.800 8.377 -5.673 1.00 0.96 C ATOM 589 O PRO A 40 8.358 9.361 -5.073 1.00 0.80 O ATOM 590 CB PRO A 40 7.324 6.470 -6.443 1.00 1.10 C ATOM 591 CG PRO A 40 5.965 6.856 -5.977 1.00 1.00 C ATOM 592 CD PRO A 40 6.004 6.779 -4.477 1.00 0.71 C ATOM 0 HA PRO A 40 9.164 6.355 -5.235 1.00 0.90 H new ATOM 0 HB2 PRO A 40 7.555 6.923 -7.407 1.00 1.10 H new ATOM 0 HB3 PRO A 40 7.406 5.391 -6.570 1.00 1.10 H new ATOM 0 HG2 PRO A 40 5.710 7.862 -6.309 1.00 1.00 H new ATOM 0 HG3 PRO A 40 5.208 6.185 -6.383 1.00 1.00 H new ATOM 0 HD2 PRO A 40 5.372 7.541 -4.020 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.651 5.813 -4.116 1.00 0.71 H new ATOM 600 N PRO A 41 9.750 8.498 -6.618 1.00 1.32 N ATOM 601 CA PRO A 41 10.339 9.794 -6.997 1.00 1.56 C ATOM 602 C PRO A 41 9.305 10.796 -7.520 1.00 1.53 C ATOM 603 O PRO A 41 9.577 11.994 -7.601 1.00 1.74 O ATOM 604 CB PRO A 41 11.335 9.432 -8.104 1.00 1.94 C ATOM 605 CG PRO A 41 11.622 7.984 -7.903 1.00 2.05 C ATOM 606 CD PRO A 41 10.350 7.386 -7.375 1.00 1.62 C ATOM 0 HA PRO A 41 10.792 10.287 -6.137 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.913 9.618 -9.092 1.00 1.94 H new ATOM 0 HB3 PRO A 41 12.244 10.029 -8.029 1.00 1.94 H new ATOM 0 HG2 PRO A 41 11.918 7.510 -8.839 1.00 2.05 H new ATOM 0 HG3 PRO A 41 12.443 7.842 -7.200 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.698 7.048 -8.181 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.544 6.523 -6.738 1.00 1.62 H new ATOM 614 N ALA A 42 8.127 10.301 -7.880 1.00 1.33 N ATOM 615 CA ALA A 42 7.051 11.160 -8.367 1.00 1.29 C ATOM 616 C ALA A 42 6.242 11.743 -7.211 1.00 1.14 C ATOM 617 O ALA A 42 5.422 12.643 -7.403 1.00 1.25 O ATOM 618 CB ALA A 42 6.139 10.384 -9.306 1.00 1.28 C ATOM 0 H ALA A 42 7.891 9.309 -7.844 1.00 1.33 H new ATOM 0 HA ALA A 42 7.504 11.987 -8.914 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.342 11.037 -9.661 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.716 10.021 -10.156 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.705 9.537 -8.774 1.00 1.28 H new ATOM 624 N GLY A 43 6.469 11.227 -6.012 1.00 0.93 N ATOM 625 CA GLY A 43 5.730 11.673 -4.865 1.00 0.86 C ATOM 626 C GLY A 43 4.468 10.870 -4.683 1.00 0.66 C ATOM 627 O GLY A 43 4.338 9.767 -5.218 1.00 0.67 O ATOM 0 H GLY A 43 7.160 10.501 -5.819 1.00 0.93 H new ATOM 0 HA2 GLY A 43 6.351 11.587 -3.973 1.00 0.86 H new ATOM 0 HA3 GLY A 43 5.480 12.728 -4.978 1.00 0.86 H new ATOM 631 N LEU A 44 3.538 11.422 -3.937 1.00 0.62 N ATOM 632 CA LEU A 44 2.265 10.763 -3.690 1.00 0.50 C ATOM 633 C LEU A 44 1.176 11.349 -4.577 1.00 0.54 C ATOM 634 O LEU A 44 1.155 12.554 -4.840 1.00 0.61 O ATOM 635 CB LEU A 44 1.831 10.890 -2.219 1.00 0.59 C ATOM 636 CG LEU A 44 2.722 10.197 -1.182 1.00 0.63 C ATOM 637 CD1 LEU A 44 3.066 8.784 -1.628 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.979 11.010 -0.906 1.00 0.87 C ATOM 0 H LEU A 44 3.636 12.332 -3.486 1.00 0.62 H new ATOM 0 HA LEU A 44 2.405 9.707 -3.923 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.777 11.950 -1.969 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.822 10.489 -2.125 1.00 0.59 H new ATOM 0 HG LEU A 44 2.164 10.129 -0.248 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.699 8.310 -0.878 1.00 0.97 H new ATOM 0 HD12 LEU A 44 2.149 8.207 -1.747 1.00 0.97 H new ATOM 0 HD13 LEU A 44 3.597 8.822 -2.579 1.00 0.97 H new ATOM 0 HD21 LEU A 44 4.591 10.494 -0.167 1.00 0.87 H new ATOM 0 HD22 LEU A 44 4.547 11.127 -1.829 1.00 0.87 H new ATOM 0 HD23 LEU A 44 3.701 11.992 -0.524 1.00 0.87 H new ATOM 650 N PRO A 45 0.269 10.494 -5.065 1.00 0.54 N ATOM 651 CA PRO A 45 -0.929 10.927 -5.764 1.00 0.61 C ATOM 652 C PRO A 45 -2.037 11.301 -4.792 1.00 0.56 C ATOM 653 O PRO A 45 -1.788 11.574 -3.615 1.00 0.51 O ATOM 654 CB PRO A 45 -1.333 9.702 -6.580 1.00 0.69 C ATOM 655 CG PRO A 45 -0.765 8.525 -5.856 1.00 0.64 C ATOM 656 CD PRO A 45 0.358 9.028 -4.978 1.00 0.54 C ATOM 0 HA PRO A 45 -0.754 11.814 -6.372 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -2.417 9.626 -6.660 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -0.942 9.762 -7.596 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -1.533 8.038 -5.255 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -0.395 7.782 -6.563 1.00 0.64 H new ATOM 0 HD2 PRO A 45 0.242 8.684 -3.950 1.00 0.54 H new ATOM 0 HD3 PRO A 45 1.326 8.668 -5.327 1.00 0.54 H new ATOM 664 N GLN A 46 -3.252 11.327 -5.294 1.00 0.62 N ATOM 665 CA GLN A 46 -4.415 11.621 -4.481 1.00 0.61 C ATOM 666 C GLN A 46 -5.286 10.381 -4.382 1.00 0.57 C ATOM 667 O GLN A 46 -5.175 9.464 -5.201 1.00 0.64 O ATOM 668 CB GLN A 46 -5.231 12.777 -5.074 1.00 0.79 C ATOM 669 CG GLN A 46 -4.436 14.052 -5.329 1.00 1.44 C ATOM 670 CD GLN A 46 -3.532 13.947 -6.543 1.00 1.70 C ATOM 671 OE1 GLN A 46 -2.475 14.579 -6.603 1.00 2.12 O ATOM 672 NE2 GLN A 46 -3.938 13.140 -7.513 1.00 1.82 N ATOM 0 H GLN A 46 -3.463 11.146 -6.275 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.075 11.920 -3.490 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -5.674 12.447 -6.014 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -6.054 13.007 -4.398 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -5.126 14.884 -5.466 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -3.832 14.280 -4.451 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -4.820 12.636 -7.421 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -3.368 13.023 -8.351 1.00 1.82 H new ATOM 681 N GLY A 47 -6.137 10.353 -3.376 1.00 0.57 N ATOM 682 CA GLY A 47 -7.039 9.239 -3.202 1.00 0.60 C ATOM 683 C GLY A 47 -6.495 8.221 -2.227 1.00 0.55 C ATOM 684 O GLY A 47 -6.903 7.062 -2.232 1.00 0.63 O ATOM 0 H GLY A 47 -6.221 11.086 -2.672 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.002 9.604 -2.846 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -7.216 8.761 -4.165 1.00 0.60 H new ATOM 688 N LEU A 48 -5.566 8.662 -1.390 1.00 0.47 N ATOM 689 CA LEU A 48 -4.892 7.787 -0.450 1.00 0.49 C ATOM 690 C LEU A 48 -4.870 8.373 0.963 1.00 0.38 C ATOM 691 O LEU A 48 -3.827 8.390 1.618 1.00 0.47 O ATOM 692 CB LEU A 48 -3.462 7.534 -0.940 1.00 0.64 C ATOM 693 CG LEU A 48 -2.747 8.719 -1.617 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.642 9.931 -0.701 1.00 0.59 C ATOM 695 CD2 LEU A 48 -1.365 8.297 -2.068 1.00 1.06 C ATOM 0 H LEU A 48 -5.261 9.634 -1.346 1.00 0.47 H new ATOM 0 HA LEU A 48 -5.444 6.848 -0.399 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -2.861 7.215 -0.088 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -3.485 6.702 -1.644 1.00 0.64 H new ATOM 0 HG LEU A 48 -3.347 9.011 -2.478 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.131 10.739 -1.224 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.642 10.259 -0.415 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.079 9.664 0.193 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -0.865 9.140 -2.546 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -0.784 7.972 -1.205 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -1.449 7.475 -2.779 1.00 1.06 H new ATOM 707 N LYS A 49 -6.019 8.805 1.460 1.00 0.32 N ATOM 708 CA LYS A 49 -6.053 9.502 2.740 1.00 0.34 C ATOM 709 C LYS A 49 -6.368 8.541 3.877 1.00 0.29 C ATOM 710 O LYS A 49 -6.882 7.444 3.654 1.00 0.27 O ATOM 711 CB LYS A 49 -7.092 10.628 2.728 1.00 0.48 C ATOM 712 CG LYS A 49 -8.484 10.182 3.153 1.00 1.15 C ATOM 713 CD LYS A 49 -9.477 11.325 3.137 1.00 1.58 C ATOM 714 CE LYS A 49 -10.101 11.506 1.762 1.00 2.11 C ATOM 715 NZ LYS A 49 -10.901 10.315 1.366 1.00 3.00 N ATOM 0 H LYS A 49 -6.926 8.689 1.008 1.00 0.32 H new ATOM 0 HA LYS A 49 -5.064 9.932 2.899 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.758 11.426 3.391 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -7.146 11.050 1.724 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.830 9.392 2.487 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.438 9.756 4.155 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -10.261 11.137 3.871 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.977 12.247 3.434 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -10.739 12.390 1.764 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -9.317 11.680 1.025 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -11.680 10.611 0.744 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -10.292 9.640 0.860 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -11.290 9.860 2.216 1.00 3.00 H new ATOM 729 N ALA A 50 -6.042 8.969 5.092 1.00 0.31 N ATOM 730 CA ALA A 50 -6.334 8.206 6.300 1.00 0.30 C ATOM 731 C ALA A 50 -7.794 7.760 6.335 1.00 0.29 C ATOM 732 O ALA A 50 -8.703 8.582 6.460 1.00 0.35 O ATOM 733 CB ALA A 50 -6.024 9.052 7.522 1.00 0.37 C ATOM 0 H ALA A 50 -5.568 9.855 5.267 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.709 7.313 6.301 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.242 8.481 8.425 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.970 9.330 7.514 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.637 9.953 7.506 1.00 0.37 H new ATOM 739 N GLY A 51 -8.010 6.459 6.209 1.00 0.27 N ATOM 740 CA GLY A 51 -9.349 5.921 6.265 1.00 0.30 C ATOM 741 C GLY A 51 -9.821 5.380 4.933 1.00 0.29 C ATOM 742 O GLY A 51 -10.869 4.738 4.861 1.00 0.38 O ATOM 0 H GLY A 51 -7.276 5.765 6.068 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.385 5.125 7.008 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.035 6.700 6.599 1.00 0.30 H new ATOM 746 N ASP A 52 -9.064 5.637 3.872 1.00 0.24 N ATOM 747 CA ASP A 52 -9.396 5.085 2.564 1.00 0.25 C ATOM 748 C ASP A 52 -8.879 3.671 2.445 1.00 0.24 C ATOM 749 O ASP A 52 -7.813 3.342 2.969 1.00 0.28 O ATOM 750 CB ASP A 52 -8.812 5.914 1.417 1.00 0.28 C ATOM 751 CG ASP A 52 -9.739 7.013 0.934 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.873 6.699 0.516 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.331 8.196 0.938 1.00 0.48 O ATOM 0 H ASP A 52 -8.225 6.217 3.891 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.483 5.103 2.485 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.872 6.359 1.743 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.579 5.253 0.582 1.00 0.28 H new ATOM 758 N ARG A 53 -9.631 2.838 1.756 1.00 0.27 N ATOM 759 CA ARG A 53 -9.200 1.488 1.473 1.00 0.31 C ATOM 760 C ARG A 53 -8.764 1.425 0.021 1.00 0.31 C ATOM 761 O ARG A 53 -9.590 1.375 -0.871 1.00 0.50 O ATOM 762 CB ARG A 53 -10.324 0.496 1.757 1.00 0.45 C ATOM 763 CG ARG A 53 -9.834 -0.853 2.274 1.00 0.75 C ATOM 764 CD ARG A 53 -10.994 -1.706 2.756 1.00 1.03 C ATOM 765 NE ARG A 53 -10.572 -2.891 3.510 1.00 1.87 N ATOM 766 CZ ARG A 53 -11.233 -3.360 4.576 1.00 2.33 C ATOM 767 NH1 ARG A 53 -12.284 -2.697 5.048 1.00 2.43 N ATOM 768 NH2 ARG A 53 -10.840 -4.476 5.181 1.00 3.26 N ATOM 0 H ARG A 53 -10.549 3.076 1.380 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.363 1.217 2.117 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.004 0.931 2.489 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.897 0.339 0.844 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.297 -1.376 1.483 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.128 -0.699 3.090 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -11.646 -1.098 3.384 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -11.584 -2.023 1.896 1.00 1.03 H new ATOM 0 HE ARG A 53 -9.732 -3.383 3.207 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -12.586 -1.833 4.598 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -12.789 -3.053 5.860 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -10.027 -4.985 4.834 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -11.351 -4.824 5.992 1.00 3.26 H new ATOM 782 N VAL A 54 -7.465 1.451 -0.205 1.00 0.19 N ATOM 783 CA VAL A 54 -6.920 1.621 -1.545 1.00 0.19 C ATOM 784 C VAL A 54 -6.334 0.318 -2.075 1.00 0.15 C ATOM 785 O VAL A 54 -6.090 -0.625 -1.314 1.00 0.19 O ATOM 786 CB VAL A 54 -5.826 2.712 -1.556 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.437 4.078 -1.296 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.768 2.399 -0.512 1.00 0.25 C ATOM 0 H VAL A 54 -6.760 1.356 0.526 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.743 1.925 -2.192 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.356 2.727 -2.539 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.653 4.835 -1.307 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -7.169 4.303 -2.071 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.928 4.078 -0.323 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -4.001 3.174 -0.527 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.230 2.365 0.475 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.313 1.434 -0.733 1.00 0.25 H new ATOM 798 N ALA A 55 -6.133 0.267 -3.382 1.00 0.14 N ATOM 799 CA ALA A 55 -5.469 -0.856 -4.017 1.00 0.13 C ATOM 800 C ALA A 55 -4.139 -0.386 -4.583 1.00 0.13 C ATOM 801 O ALA A 55 -4.105 0.408 -5.522 1.00 0.16 O ATOM 802 CB ALA A 55 -6.351 -1.453 -5.106 1.00 0.15 C ATOM 0 H ALA A 55 -6.425 1.000 -4.029 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.286 -1.639 -3.281 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.836 -2.294 -5.571 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.287 -1.798 -4.667 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.562 -0.695 -5.860 1.00 0.15 H new ATOM 808 N PHE A 56 -3.047 -0.850 -4.000 1.00 0.16 N ATOM 809 CA PHE A 56 -1.735 -0.321 -4.330 1.00 0.16 C ATOM 810 C PHE A 56 -0.729 -1.417 -4.652 1.00 0.15 C ATOM 811 O PHE A 56 -1.047 -2.608 -4.621 1.00 0.17 O ATOM 812 CB PHE A 56 -1.221 0.559 -3.184 1.00 0.19 C ATOM 813 CG PHE A 56 -1.233 -0.089 -1.824 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.401 -0.138 -1.077 1.00 0.26 C ATOM 815 CD2 PHE A 56 -0.076 -0.631 -1.287 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.415 -0.717 0.177 1.00 0.34 C ATOM 817 CE2 PHE A 56 -0.087 -1.212 -0.034 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.256 -1.256 0.698 1.00 0.36 C ATOM 0 H PHE A 56 -3.043 -1.590 -3.298 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.845 0.282 -5.231 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.201 0.867 -3.413 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.826 1.465 -3.143 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.310 0.282 -1.481 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.843 -0.599 -1.854 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.331 -0.748 0.749 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.821 -1.632 0.373 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.264 -1.712 1.677 1.00 0.36 H new ATOM 828 N SER A 57 0.478 -0.995 -4.988 1.00 0.23 N ATOM 829 CA SER A 57 1.560 -1.904 -5.305 1.00 0.27 C ATOM 830 C SER A 57 2.847 -1.431 -4.650 1.00 0.30 C ATOM 831 O SER A 57 3.033 -0.233 -4.423 1.00 0.51 O ATOM 832 CB SER A 57 1.751 -1.973 -6.819 1.00 0.37 C ATOM 833 OG SER A 57 1.998 -0.685 -7.355 1.00 1.08 O ATOM 0 H SER A 57 0.733 -0.009 -5.048 1.00 0.23 H new ATOM 0 HA SER A 57 1.311 -2.895 -4.927 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.584 -2.636 -7.055 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.862 -2.400 -7.283 1.00 0.37 H new ATOM 0 HG SER A 57 1.214 -0.386 -7.862 1.00 1.08 H new ATOM 839 N PHE A 58 3.729 -2.364 -4.342 1.00 0.21 N ATOM 840 CA PHE A 58 5.014 -2.023 -3.769 1.00 0.23 C ATOM 841 C PHE A 58 6.083 -2.990 -4.253 1.00 0.20 C ATOM 842 O PHE A 58 5.789 -4.134 -4.607 1.00 0.23 O ATOM 843 CB PHE A 58 4.950 -2.029 -2.238 1.00 0.29 C ATOM 844 CG PHE A 58 4.717 -3.390 -1.639 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.436 -3.905 -1.528 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.782 -4.154 -1.191 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.222 -5.157 -0.982 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.574 -5.404 -0.644 1.00 0.41 C ATOM 849 CZ PHE A 58 4.293 -5.907 -0.541 1.00 0.40 C ATOM 0 H PHE A 58 3.577 -3.363 -4.480 1.00 0.21 H new ATOM 0 HA PHE A 58 5.274 -1.017 -4.097 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.883 -1.625 -1.844 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.152 -1.360 -1.916 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.595 -3.322 -1.872 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.787 -3.767 -1.271 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.218 -5.547 -0.901 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.413 -5.988 -0.297 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.129 -6.886 -0.116 1.00 0.40 H new ATOM 859 N ARG A 59 7.316 -2.529 -4.275 1.00 0.23 N ATOM 860 CA ARG A 59 8.430 -3.373 -4.657 1.00 0.29 C ATOM 861 C ARG A 59 9.351 -3.567 -3.474 1.00 0.38 C ATOM 862 O ARG A 59 9.619 -2.622 -2.729 1.00 0.53 O ATOM 863 CB ARG A 59 9.203 -2.761 -5.826 1.00 0.42 C ATOM 864 CG ARG A 59 8.371 -2.619 -7.084 1.00 0.59 C ATOM 865 CD ARG A 59 9.145 -1.949 -8.203 1.00 0.63 C ATOM 866 NE ARG A 59 8.278 -1.624 -9.332 1.00 1.59 N ATOM 867 CZ ARG A 59 8.463 -0.586 -10.137 1.00 2.06 C ATOM 868 NH1 ARG A 59 9.518 0.206 -9.981 1.00 1.94 N ATOM 869 NH2 ARG A 59 7.597 -0.359 -11.114 1.00 3.07 N ATOM 0 H ARG A 59 7.573 -1.572 -4.032 1.00 0.23 H new ATOM 0 HA ARG A 59 8.039 -4.339 -4.976 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.576 -1.780 -5.532 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.073 -3.381 -6.042 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.038 -3.604 -7.412 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.476 -2.037 -6.863 1.00 0.59 H new ATOM 0 HD2 ARG A 59 9.614 -1.039 -7.829 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.948 -2.607 -8.537 1.00 0.63 H new ATOM 0 HE ARG A 59 7.480 -2.233 -9.513 1.00 1.59 H new ATOM 0 HH11 ARG A 59 10.192 0.018 -9.239 1.00 1.94 H new ATOM 0 HH12 ARG A 59 9.654 1.002 -10.603 1.00 1.94 H new ATOM 0 HH21 ARG A 59 6.798 -0.980 -11.241 1.00 3.07 H new ATOM 0 HH22 ARG A 59 7.730 0.436 -11.739 1.00 3.07 H new ATOM 883 N LEU A 60 9.808 -4.791 -3.289 1.00 0.37 N ATOM 884 CA LEU A 60 10.782 -5.075 -2.253 1.00 0.46 C ATOM 885 C LEU A 60 12.170 -4.939 -2.826 1.00 0.59 C ATOM 886 O LEU A 60 12.585 -5.731 -3.673 1.00 0.71 O ATOM 887 CB LEU A 60 10.595 -6.473 -1.667 1.00 0.53 C ATOM 888 CG LEU A 60 9.594 -6.570 -0.514 1.00 0.57 C ATOM 889 CD1 LEU A 60 9.468 -8.008 -0.043 1.00 1.04 C ATOM 890 CD2 LEU A 60 10.032 -5.677 0.640 1.00 0.83 C ATOM 0 H LEU A 60 9.522 -5.601 -3.840 1.00 0.37 H new ATOM 0 HA LEU A 60 10.638 -4.359 -1.444 1.00 0.46 H new ATOM 0 HB2 LEU A 60 10.272 -7.143 -2.464 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.562 -6.835 -1.318 1.00 0.53 H new ATOM 0 HG LEU A 60 8.621 -6.233 -0.870 1.00 0.57 H new ATOM 0 HD11 LEU A 60 8.752 -8.061 0.778 1.00 1.04 H new ATOM 0 HD12 LEU A 60 9.122 -8.632 -0.867 1.00 1.04 H new ATOM 0 HD13 LEU A 60 10.439 -8.365 0.299 1.00 1.04 H new ATOM 0 HD21 LEU A 60 9.311 -5.755 1.454 1.00 0.83 H new ATOM 0 HD22 LEU A 60 11.014 -5.993 0.993 1.00 0.83 H new ATOM 0 HD23 LEU A 60 10.085 -4.643 0.300 1.00 0.83 H new ATOM 902 N ASP A 61 12.875 -3.924 -2.376 1.00 0.69 N ATOM 903 CA ASP A 61 14.215 -3.671 -2.855 1.00 0.92 C ATOM 904 C ASP A 61 15.148 -4.669 -2.195 1.00 1.02 C ATOM 905 O ASP A 61 14.790 -5.257 -1.170 1.00 0.96 O ATOM 906 CB ASP A 61 14.634 -2.232 -2.545 1.00 1.08 C ATOM 907 CG ASP A 61 13.646 -1.204 -3.076 1.00 1.45 C ATOM 908 OD1 ASP A 61 13.715 -0.866 -4.276 1.00 1.87 O ATOM 909 OD2 ASP A 61 12.809 -0.718 -2.290 1.00 1.77 O ATOM 0 H ASP A 61 12.541 -3.260 -1.678 1.00 0.69 H new ATOM 0 HA ASP A 61 14.258 -3.791 -3.938 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.733 -2.111 -1.466 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.616 -2.043 -2.978 1.00 1.08 H new ATOM 914 N PRO A 62 16.358 -4.861 -2.734 1.00 1.24 N ATOM 915 CA PRO A 62 17.263 -5.926 -2.288 1.00 1.37 C ATOM 916 C PRO A 62 17.795 -5.700 -0.875 1.00 1.40 C ATOM 917 O PRO A 62 18.587 -6.488 -0.359 1.00 1.57 O ATOM 918 CB PRO A 62 18.410 -5.881 -3.309 1.00 1.62 C ATOM 919 CG PRO A 62 17.908 -5.033 -4.431 1.00 1.62 C ATOM 920 CD PRO A 62 16.959 -4.060 -3.804 1.00 1.42 C ATOM 0 HA PRO A 62 16.753 -6.888 -2.242 1.00 1.37 H new ATOM 0 HB2 PRO A 62 19.312 -5.456 -2.868 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.666 -6.882 -3.657 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.728 -4.516 -4.929 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.407 -5.638 -5.187 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.474 -3.182 -3.415 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.213 -3.704 -4.514 1.00 1.42 H new ATOM 928 N HIS A 63 17.343 -4.622 -0.254 1.00 1.30 N ATOM 929 CA HIS A 63 17.763 -4.271 1.091 1.00 1.38 C ATOM 930 C HIS A 63 16.686 -4.676 2.080 1.00 1.28 C ATOM 931 O HIS A 63 16.897 -4.679 3.291 1.00 1.42 O ATOM 932 CB HIS A 63 17.996 -2.769 1.173 1.00 1.49 C ATOM 933 CG HIS A 63 18.917 -2.355 2.276 1.00 1.71 C ATOM 934 ND1 HIS A 63 18.478 -1.967 3.522 1.00 2.10 N ATOM 935 CD2 HIS A 63 20.266 -2.256 2.305 1.00 1.99 C ATOM 936 CE1 HIS A 63 19.514 -1.642 4.269 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.612 -1.808 3.555 1.00 2.36 N ATOM 0 H HIS A 63 16.677 -3.969 -0.667 1.00 1.30 H new ATOM 0 HA HIS A 63 18.688 -4.794 1.332 1.00 1.38 H new ATOM 0 HB2 HIS A 63 18.404 -2.423 0.224 1.00 1.49 H new ATOM 0 HB3 HIS A 63 17.037 -2.270 1.308 1.00 1.49 H new ATOM 0 HD2 HIS A 63 20.943 -2.486 1.496 1.00 1.99 H new ATOM 0 HE1 HIS A 63 19.472 -1.298 5.292 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.563 -1.632 3.880 1.00 2.36 H new ATOM 946 N GLY A 64 15.530 -5.020 1.542 1.00 1.08 N ATOM 947 CA GLY A 64 14.387 -5.332 2.372 1.00 1.04 C ATOM 948 C GLY A 64 13.521 -4.113 2.597 1.00 0.92 C ATOM 949 O GLY A 64 12.887 -3.968 3.646 1.00 1.01 O ATOM 0 H GLY A 64 15.361 -5.089 0.539 1.00 1.08 H new ATOM 0 HA2 GLY A 64 13.797 -6.118 1.901 1.00 1.04 H new ATOM 0 HA3 GLY A 64 14.727 -5.721 3.332 1.00 1.04 H new ATOM 953 N MET A 65 13.496 -3.233 1.601 1.00 0.80 N ATOM 954 CA MET A 65 12.757 -1.980 1.698 1.00 0.75 C ATOM 955 C MET A 65 11.389 -2.125 1.055 1.00 0.57 C ATOM 956 O MET A 65 11.213 -2.928 0.140 1.00 0.53 O ATOM 957 CB MET A 65 13.519 -0.839 1.021 1.00 0.88 C ATOM 958 CG MET A 65 14.925 -0.645 1.556 1.00 1.22 C ATOM 959 SD MET A 65 15.687 0.902 1.012 1.00 1.93 S ATOM 960 CE MET A 65 15.658 0.704 -0.768 1.00 2.74 C ATOM 0 H MET A 65 13.982 -3.366 0.714 1.00 0.80 H new ATOM 0 HA MET A 65 12.639 -1.743 2.755 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.571 -1.033 -0.050 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.959 0.087 1.150 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.898 -0.666 2.645 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.547 -1.481 1.236 1.00 1.22 H new ATOM 0 HE1 MET A 65 16.237 1.503 -1.232 1.00 2.74 H new ATOM 0 HE2 MET A 65 16.091 -0.260 -1.034 1.00 2.74 H new ATOM 0 HE3 MET A 65 14.628 0.749 -1.122 1.00 2.74 H new ATOM 970 N ALA A 66 10.433 -1.340 1.526 1.00 0.52 N ATOM 971 CA ALA A 66 9.079 -1.399 1.016 1.00 0.43 C ATOM 972 C ALA A 66 8.735 -0.073 0.371 1.00 0.36 C ATOM 973 O ALA A 66 8.375 0.894 1.048 1.00 0.42 O ATOM 974 CB ALA A 66 8.094 -1.738 2.128 1.00 0.54 C ATOM 0 H ALA A 66 10.575 -0.652 2.265 1.00 0.52 H new ATOM 0 HA ALA A 66 9.009 -2.189 0.269 1.00 0.43 H new ATOM 0 HB1 ALA A 66 7.084 -1.777 1.720 1.00 0.54 H new ATOM 0 HB2 ALA A 66 8.349 -2.707 2.557 1.00 0.54 H new ATOM 0 HB3 ALA A 66 8.143 -0.973 2.903 1.00 0.54 H new ATOM 980 N THR A 67 8.878 -0.025 -0.934 1.00 0.30 N ATOM 981 CA THR A 67 8.694 1.206 -1.660 1.00 0.30 C ATOM 982 C THR A 67 7.427 1.151 -2.503 1.00 0.25 C ATOM 983 O THR A 67 7.235 0.231 -3.305 1.00 0.26 O ATOM 984 CB THR A 67 9.917 1.504 -2.547 1.00 0.36 C ATOM 985 OG1 THR A 67 11.127 1.277 -1.804 1.00 0.71 O ATOM 986 CG2 THR A 67 9.889 2.947 -3.008 1.00 0.66 C ATOM 0 H THR A 67 9.122 -0.828 -1.514 1.00 0.30 H new ATOM 0 HA THR A 67 8.590 2.013 -0.935 1.00 0.30 H new ATOM 0 HB THR A 67 9.885 0.843 -3.413 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.632 0.546 -2.217 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.759 3.146 -3.634 1.00 0.66 H new ATOM 0 HG22 THR A 67 8.980 3.128 -3.581 1.00 0.66 H new ATOM 0 HG23 THR A 67 9.908 3.607 -2.140 1.00 0.66 H new ATOM 994 N LEU A 68 6.564 2.138 -2.303 1.00 0.24 N ATOM 995 CA LEU A 68 5.279 2.199 -2.980 1.00 0.23 C ATOM 996 C LEU A 68 5.480 2.508 -4.458 1.00 0.22 C ATOM 997 O LEU A 68 6.313 3.340 -4.825 1.00 0.34 O ATOM 998 CB LEU A 68 4.403 3.274 -2.328 1.00 0.27 C ATOM 999 CG LEU A 68 2.942 3.307 -2.774 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.225 2.038 -2.343 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.249 4.536 -2.206 1.00 1.09 C ATOM 0 H LEU A 68 6.736 2.917 -1.668 1.00 0.24 H new ATOM 0 HA LEU A 68 4.782 1.233 -2.891 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.430 3.131 -1.248 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.847 4.249 -2.531 1.00 0.27 H new ATOM 0 HG LEU A 68 2.909 3.363 -3.862 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.186 2.079 -2.669 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.713 1.174 -2.793 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.261 1.950 -1.257 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.208 4.549 -2.530 1.00 1.09 H new ATOM 0 HD22 LEU A 68 2.289 4.506 -1.117 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.752 5.435 -2.563 1.00 1.09 H new ATOM 1013 N VAL A 69 4.732 1.820 -5.303 1.00 0.21 N ATOM 1014 CA VAL A 69 4.826 2.026 -6.737 1.00 0.23 C ATOM 1015 C VAL A 69 3.649 2.855 -7.225 1.00 0.23 C ATOM 1016 O VAL A 69 3.816 3.971 -7.721 1.00 0.30 O ATOM 1017 CB VAL A 69 4.853 0.686 -7.494 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.132 0.903 -8.975 1.00 1.01 C ATOM 1019 CG2 VAL A 69 5.875 -0.253 -6.878 1.00 0.98 C ATOM 0 H VAL A 69 4.053 1.114 -5.020 1.00 0.21 H new ATOM 0 HA VAL A 69 5.758 2.556 -6.935 1.00 0.23 H new ATOM 0 HB VAL A 69 3.870 0.223 -7.406 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.146 -0.059 -9.487 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.352 1.531 -9.404 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.099 1.392 -9.095 1.00 1.01 H new ATOM 0 HG21 VAL A 69 5.880 -1.195 -7.426 1.00 0.98 H new ATOM 0 HG22 VAL A 69 6.864 0.202 -6.929 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.615 -0.441 -5.836 1.00 0.98 H new ATOM 1029 N THR A 70 2.457 2.302 -7.071 1.00 0.19 N ATOM 1030 CA THR A 70 1.236 2.982 -7.459 1.00 0.21 C ATOM 1031 C THR A 70 0.155 2.727 -6.419 1.00 0.22 C ATOM 1032 O THR A 70 0.201 1.724 -5.710 1.00 0.32 O ATOM 1033 CB THR A 70 0.723 2.506 -8.839 1.00 0.28 C ATOM 1034 OG1 THR A 70 0.573 1.077 -8.845 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.666 2.924 -9.958 1.00 0.37 C ATOM 0 H THR A 70 2.311 1.373 -6.675 1.00 0.19 H new ATOM 0 HA THR A 70 1.462 4.046 -7.526 1.00 0.21 H new ATOM 0 HB THR A 70 -0.244 2.977 -9.013 1.00 0.28 H new ATOM 0 HG1 THR A 70 0.247 0.786 -9.722 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.275 2.573 -10.913 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.749 4.011 -9.977 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.650 2.488 -9.787 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.798 3.637 -6.316 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.951 3.431 -5.459 1.00 0.20 C ATOM 1045 C VAL A 71 -3.200 3.939 -6.172 1.00 0.20 C ATOM 1046 O VAL A 71 -3.207 5.035 -6.735 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.792 4.124 -4.079 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.909 5.627 -4.190 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.809 3.598 -3.083 1.00 0.24 C ATOM 0 H VAL A 71 -0.795 4.526 -6.816 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.041 2.363 -5.263 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.791 3.887 -3.719 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.792 6.075 -3.203 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -1.131 6.004 -4.854 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.888 5.887 -4.593 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.674 4.101 -2.125 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.815 3.790 -3.455 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.669 2.525 -2.952 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.230 3.122 -6.199 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.473 3.503 -6.839 1.00 0.27 C ATOM 1061 C ALA A 72 -6.610 3.448 -5.836 1.00 0.26 C ATOM 1062 O ALA A 72 -6.686 2.515 -5.032 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.763 2.597 -8.026 1.00 0.29 C ATOM 0 H ALA A 72 -4.233 2.189 -5.786 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.379 4.525 -7.207 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.700 2.899 -8.494 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -4.953 2.677 -8.751 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.843 1.565 -7.685 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.493 4.453 -5.845 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.626 4.492 -4.934 1.00 0.42 C ATOM 1071 C PRO A 73 -9.619 3.382 -5.217 1.00 0.40 C ATOM 1072 O PRO A 73 -10.369 3.423 -6.195 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.275 5.844 -5.188 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.820 6.243 -6.552 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.459 5.623 -6.739 1.00 0.50 C ATOM 0 HA PRO A 73 -8.307 4.355 -3.901 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.362 5.775 -5.139 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -8.968 6.575 -4.440 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -9.516 5.891 -7.313 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -8.770 7.328 -6.644 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.289 5.332 -7.776 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.661 6.314 -6.467 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.585 2.373 -4.384 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.567 1.322 -4.429 1.00 0.42 C ATOM 1085 C GLN A 74 -11.508 1.525 -3.259 1.00 0.38 C ATOM 1086 O GLN A 74 -11.372 2.489 -2.502 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.928 -0.072 -4.375 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.700 -0.575 -2.965 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.407 -2.051 -2.894 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -9.818 -2.828 -3.754 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.736 -2.453 -1.835 1.00 0.47 N ATOM 0 H GLN A 74 -8.878 2.258 -3.658 1.00 0.39 H new ATOM 0 HA GLN A 74 -11.106 1.372 -5.375 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.568 -0.777 -4.905 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -8.975 -0.047 -4.903 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.869 -0.026 -2.522 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.583 -0.358 -2.363 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -8.414 -1.773 -1.147 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.538 -3.445 -1.703 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.482 0.664 -3.145 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.407 0.708 -2.040 1.00 0.54 C ATOM 1102 C VAL A 75 -13.583 -0.703 -1.502 1.00 0.60 C ATOM 1103 O VAL A 75 -13.587 -1.655 -2.279 1.00 0.78 O ATOM 1104 CB VAL A 75 -14.756 1.348 -2.462 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -15.158 0.895 -3.856 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.861 1.048 -1.459 1.00 1.64 C ATOM 0 H VAL A 75 -12.659 -0.087 -3.812 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.009 1.341 -1.247 1.00 0.54 H new ATOM 0 HB VAL A 75 -14.612 2.428 -2.478 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -16.107 1.357 -4.129 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.390 1.192 -4.571 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -15.266 -0.190 -3.869 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.789 1.513 -1.790 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -16.002 -0.030 -1.385 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.584 1.446 -0.483 1.00 1.64 H new