USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 609 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 76 GLN :FLIP amide:sc= -0.762 F(o=-4!,f=-0.17) USER MOD Set 1.2: A 77 THR OG1 : rot -55:sc= 0.595 USER MOD Set 2.1: A 57 SER OG : rot 130:sc= 1.33 USER MOD Set 2.2: A 70 THR OG1 : rot 19:sc= 0.338 USER MOD Set 3.1: A 33 MET CE :methyl -148:sc= 0 (180deg=-0.0639) USER MOD Set 3.2: A 35 MET CE :methyl 157:sc= -0.217 (180deg=-0.945) USER MOD Single : A 1 GLY N :NH3+ 172:sc= 1.23 (180deg=1.08) USER MOD Single : A 4 HIS : no HD1:sc= -0.559 K(o=-0.56,f=-1.8) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.31 F(o=-4.8!,f=-1.3) USER MOD Single : A 12 SER OG : rot -15:sc= 0.926 USER MOD Single : A 17 SER OG : rot 134:sc= 0.825 USER MOD Single : A 22 HIS : no HE2:sc= 0.664 K(o=0.66,f=-5.3!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.765 K(o=0.77,f=-0.15) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN :FLIP amide:sc= -0.903! C(o=-3.4!,f=-0.9!) USER MOD Single : A 49 LYS NZ :NH3+ -134:sc= -1.37 (180deg=-3.8!) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -1.62 X(o=-1.6,f=-1.5!) USER MOD Single : A 81 LYS NZ :NH3+ 145:sc= 1.08 (180deg=0.333) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.357 -4.191 -5.259 1.00 1.67 N ATOM 2 CA GLY A 1 13.026 -5.631 -5.391 1.00 1.24 C ATOM 3 C GLY A 1 11.809 -5.857 -6.263 1.00 0.92 C ATOM 4 O GLY A 1 11.404 -4.959 -6.999 1.00 1.00 O ATOM 0 H1 GLY A 1 14.108 -4.071 -4.550 1.00 1.67 H new ATOM 0 H2 GLY A 1 13.684 -3.825 -6.176 1.00 1.67 H new ATOM 0 H3 GLY A 1 12.511 -3.666 -4.959 1.00 1.67 H new ATOM 0 HA2 GLY A 1 13.879 -6.161 -5.815 1.00 1.24 H new ATOM 0 HA3 GLY A 1 12.847 -6.054 -4.402 1.00 1.24 H new ATOM 10 N PRO A 2 11.203 -7.053 -6.202 1.00 0.70 N ATOM 11 CA PRO A 2 10.024 -7.387 -7.006 1.00 0.54 C ATOM 12 C PRO A 2 8.758 -6.684 -6.512 1.00 0.42 C ATOM 13 O PRO A 2 8.614 -6.403 -5.318 1.00 0.41 O ATOM 14 CB PRO A 2 9.895 -8.901 -6.833 1.00 0.73 C ATOM 15 CG PRO A 2 10.531 -9.193 -5.518 1.00 0.95 C ATOM 16 CD PRO A 2 11.629 -8.178 -5.347 1.00 0.85 C ATOM 0 HA PRO A 2 10.137 -7.068 -8.042 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.850 -9.212 -6.844 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.395 -9.435 -7.641 1.00 0.73 H new ATOM 0 HG2 PRO A 2 9.804 -9.120 -4.709 1.00 0.95 H new ATOM 0 HG3 PRO A 2 10.931 -10.207 -5.496 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.733 -7.872 -4.306 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.594 -8.576 -5.660 1.00 0.85 H new ATOM 24 N GLU A 3 7.847 -6.408 -7.438 1.00 0.42 N ATOM 25 CA GLU A 3 6.599 -5.733 -7.118 1.00 0.34 C ATOM 26 C GLU A 3 5.546 -6.733 -6.655 1.00 0.32 C ATOM 27 O GLU A 3 5.365 -7.793 -7.258 1.00 0.45 O ATOM 28 CB GLU A 3 6.080 -4.964 -8.337 1.00 0.40 C ATOM 29 CG GLU A 3 4.765 -4.239 -8.087 1.00 0.46 C ATOM 30 CD GLU A 3 4.162 -3.659 -9.349 1.00 0.75 C ATOM 31 OE1 GLU A 3 3.896 -4.425 -10.299 1.00 1.02 O ATOM 32 OE2 GLU A 3 3.972 -2.426 -9.407 1.00 1.13 O ATOM 0 H GLU A 3 7.953 -6.645 -8.424 1.00 0.42 H new ATOM 0 HA GLU A 3 6.794 -5.030 -6.308 1.00 0.34 H new ATOM 0 HB2 GLU A 3 6.832 -4.238 -8.645 1.00 0.40 H new ATOM 0 HB3 GLU A 3 5.950 -5.659 -9.166 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.054 -4.932 -7.636 1.00 0.46 H new ATOM 0 HG3 GLU A 3 4.929 -3.437 -7.367 1.00 0.46 H new ATOM 39 N HIS A 4 4.871 -6.392 -5.568 1.00 0.26 N ATOM 40 CA HIS A 4 3.761 -7.176 -5.060 1.00 0.28 C ATOM 41 C HIS A 4 2.570 -6.248 -4.872 1.00 0.27 C ATOM 42 O HIS A 4 2.745 -5.091 -4.491 1.00 0.36 O ATOM 43 CB HIS A 4 4.123 -7.828 -3.721 1.00 0.33 C ATOM 44 CG HIS A 4 5.463 -8.500 -3.709 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.706 -9.726 -4.289 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.645 -8.098 -3.183 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.973 -10.050 -4.113 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.566 -9.079 -3.445 1.00 0.54 N ATOM 0 H HIS A 4 5.080 -5.562 -5.014 1.00 0.26 H new ATOM 0 HA HIS A 4 3.522 -7.969 -5.768 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.104 -7.066 -2.941 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.358 -8.562 -3.468 1.00 0.33 H new ATOM 0 HD2 HIS A 4 6.828 -7.174 -2.654 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.445 -10.958 -4.458 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.548 -9.061 -3.169 1.00 0.54 H new ATOM 57 N ARG A 5 1.368 -6.726 -5.155 1.00 0.30 N ATOM 58 CA ARG A 5 0.181 -5.894 -4.999 1.00 0.33 C ATOM 59 C ARG A 5 -0.468 -6.125 -3.652 1.00 0.23 C ATOM 60 O ARG A 5 -0.422 -7.230 -3.110 1.00 0.32 O ATOM 61 CB ARG A 5 -0.831 -6.148 -6.113 1.00 0.49 C ATOM 62 CG ARG A 5 -0.356 -5.660 -7.471 1.00 0.85 C ATOM 63 CD ARG A 5 -1.465 -5.694 -8.507 1.00 0.80 C ATOM 64 NE ARG A 5 -1.003 -5.201 -9.803 1.00 1.37 N ATOM 65 CZ ARG A 5 -1.663 -4.317 -10.551 1.00 1.81 C ATOM 66 NH1 ARG A 5 -2.833 -3.831 -10.143 1.00 2.17 N ATOM 67 NH2 ARG A 5 -1.155 -3.924 -11.714 1.00 2.51 N ATOM 0 H ARG A 5 1.188 -7.673 -5.490 1.00 0.30 H new ATOM 0 HA ARG A 5 0.505 -4.855 -5.061 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -1.040 -7.216 -6.170 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.769 -5.653 -5.863 1.00 0.49 H new ATOM 0 HG2 ARG A 5 0.023 -4.642 -7.378 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.475 -6.280 -7.809 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.832 -6.715 -8.615 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -2.303 -5.088 -8.164 1.00 0.80 H new ATOM 0 HE ARG A 5 -0.116 -5.557 -10.159 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -3.229 -4.135 -9.254 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -3.333 -3.155 -10.720 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -0.262 -4.299 -12.033 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -1.658 -3.248 -12.288 1.00 2.51 H new ATOM 81 N ALA A 6 -1.068 -5.079 -3.114 1.00 0.18 N ATOM 82 CA ALA A 6 -1.716 -5.160 -1.826 1.00 0.24 C ATOM 83 C ALA A 6 -2.837 -4.145 -1.713 1.00 0.21 C ATOM 84 O ALA A 6 -2.773 -3.058 -2.284 1.00 0.23 O ATOM 85 CB ALA A 6 -0.705 -4.945 -0.716 1.00 0.41 C ATOM 0 H ALA A 6 -1.118 -4.161 -3.555 1.00 0.18 H new ATOM 0 HA ALA A 6 -2.148 -6.156 -1.728 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -1.206 -5.008 0.250 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.068 -5.711 -0.775 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.249 -3.961 -0.824 1.00 0.41 H new ATOM 91 N VAL A 7 -3.876 -4.525 -1.003 1.00 0.19 N ATOM 92 CA VAL A 7 -4.949 -3.607 -0.674 1.00 0.16 C ATOM 93 C VAL A 7 -4.991 -3.375 0.833 1.00 0.16 C ATOM 94 O VAL A 7 -4.617 -4.255 1.614 1.00 0.20 O ATOM 95 CB VAL A 7 -6.317 -4.128 -1.164 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.349 -4.212 -2.683 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.636 -5.482 -0.552 1.00 0.24 C ATOM 0 H VAL A 7 -4.003 -5.469 -0.639 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.749 -2.665 -1.185 1.00 0.16 H new ATOM 0 HB VAL A 7 -7.080 -3.420 -0.840 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.322 -4.581 -3.007 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.178 -3.222 -3.106 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.570 -4.893 -3.026 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.605 -5.826 -0.914 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.867 -6.200 -0.836 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.665 -5.393 0.534 1.00 0.24 H new ATOM 107 N GLY A 8 -5.420 -2.192 1.241 1.00 0.19 N ATOM 108 CA GLY A 8 -5.487 -1.893 2.654 1.00 0.23 C ATOM 109 C GLY A 8 -6.164 -0.574 2.941 1.00 0.20 C ATOM 110 O GLY A 8 -6.608 0.120 2.022 1.00 0.28 O ATOM 0 H GLY A 8 -5.721 -1.438 0.624 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.025 -2.691 3.165 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.478 -1.875 3.065 1.00 0.23 H new ATOM 114 N ARG A 9 -6.233 -0.230 4.216 1.00 0.19 N ATOM 115 CA ARG A 9 -6.868 1.000 4.654 1.00 0.19 C ATOM 116 C ARG A 9 -5.815 1.950 5.217 1.00 0.19 C ATOM 117 O ARG A 9 -4.991 1.556 6.044 1.00 0.24 O ATOM 118 CB ARG A 9 -7.936 0.698 5.709 1.00 0.25 C ATOM 119 CG ARG A 9 -8.660 1.930 6.228 1.00 0.49 C ATOM 120 CD ARG A 9 -9.776 1.552 7.187 1.00 0.63 C ATOM 121 NE ARG A 9 -10.830 0.783 6.522 1.00 1.52 N ATOM 122 CZ ARG A 9 -11.551 -0.173 7.110 1.00 2.08 C ATOM 123 NH1 ARG A 9 -11.369 -0.459 8.395 1.00 2.10 N ATOM 124 NH2 ARG A 9 -12.473 -0.828 6.410 1.00 3.19 N ATOM 0 H ARG A 9 -5.851 -0.795 4.975 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.353 1.476 3.801 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.668 0.012 5.284 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.467 0.184 6.548 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.950 2.586 6.733 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.073 2.492 5.390 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -9.365 0.968 8.010 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -10.204 2.456 7.620 1.00 0.63 H new ATOM 0 HE ARG A 9 -11.026 0.992 5.543 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -10.674 0.054 8.938 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -11.924 -1.191 8.838 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -12.626 -0.599 5.428 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -13.027 -1.560 6.855 1.00 3.19 H new ATOM 138 N ILE A 10 -5.839 3.188 4.756 1.00 0.17 N ATOM 139 CA ILE A 10 -4.834 4.175 5.128 1.00 0.18 C ATOM 140 C ILE A 10 -4.909 4.524 6.610 1.00 0.19 C ATOM 141 O ILE A 10 -5.995 4.709 7.157 1.00 0.22 O ATOM 142 CB ILE A 10 -4.999 5.471 4.313 1.00 0.19 C ATOM 143 CG1 ILE A 10 -5.115 5.155 2.823 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.829 6.412 4.570 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.920 4.422 2.266 1.00 0.23 C ATOM 0 H ILE A 10 -6.551 3.539 4.116 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.865 3.725 4.913 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.917 5.966 4.632 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -6.009 4.554 2.656 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -5.249 6.086 2.272 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.960 7.323 3.987 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.789 6.662 5.630 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.899 5.925 4.277 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -4.073 4.231 1.204 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -3.025 5.030 2.401 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.797 3.474 2.791 1.00 0.23 H new ATOM 157 N GLN A 11 -3.747 4.615 7.247 1.00 0.21 N ATOM 158 CA GLN A 11 -3.664 5.037 8.638 1.00 0.26 C ATOM 159 C GLN A 11 -3.319 6.516 8.716 1.00 0.26 C ATOM 160 O GLN A 11 -3.962 7.279 9.438 1.00 0.32 O ATOM 161 CB GLN A 11 -2.608 4.228 9.389 1.00 0.34 C ATOM 162 CG GLN A 11 -2.969 2.765 9.564 1.00 0.62 C ATOM 163 CD GLN A 11 -4.188 2.569 10.445 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.929 1.509 10.191 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -4.459 3.365 11.343 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.846 4.401 6.819 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.635 4.864 9.103 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -1.661 4.298 8.853 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -2.452 4.674 10.371 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -3.156 2.321 8.586 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.122 2.234 9.998 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.859 4.173 11.506 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.284 3.217 11.924 1.00 0.52 H new ATOM 174 N SER A 12 -2.294 6.913 7.970 1.00 0.24 N ATOM 175 CA SER A 12 -1.832 8.296 7.959 1.00 0.26 C ATOM 176 C SER A 12 -0.977 8.562 6.725 1.00 0.24 C ATOM 177 O SER A 12 -0.260 7.675 6.257 1.00 0.31 O ATOM 178 CB SER A 12 -1.009 8.593 9.216 1.00 0.33 C ATOM 179 OG SER A 12 -1.765 8.395 10.397 1.00 0.75 O ATOM 0 H SER A 12 -1.764 6.291 7.360 1.00 0.24 H new ATOM 0 HA SER A 12 -2.707 8.946 7.938 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.129 7.950 9.235 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.651 9.622 9.182 1.00 0.33 H new ATOM 0 HG SER A 12 -2.717 8.335 10.170 1.00 0.75 H new ATOM 185 N ILE A 13 -1.057 9.777 6.201 1.00 0.28 N ATOM 186 CA ILE A 13 -0.244 10.183 5.060 1.00 0.30 C ATOM 187 C ILE A 13 0.981 10.959 5.525 1.00 0.36 C ATOM 188 O ILE A 13 0.916 11.716 6.495 1.00 0.44 O ATOM 189 CB ILE A 13 -1.055 11.051 4.069 1.00 0.41 C ATOM 190 CG1 ILE A 13 -2.174 10.224 3.442 1.00 0.47 C ATOM 191 CG2 ILE A 13 -0.163 11.640 2.982 1.00 0.49 C ATOM 192 CD1 ILE A 13 -3.020 11.005 2.461 1.00 0.77 C ATOM 0 H ILE A 13 -1.681 10.504 6.550 1.00 0.28 H new ATOM 0 HA ILE A 13 0.074 9.275 4.548 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.490 11.880 4.628 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.739 9.365 2.932 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.815 9.834 4.233 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.766 12.244 2.304 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.604 12.265 3.440 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.312 10.833 2.424 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.796 10.357 2.053 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.484 11.849 2.972 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.391 11.373 1.650 1.00 0.77 H new ATOM 204 N GLY A 14 2.094 10.746 4.839 1.00 0.44 N ATOM 205 CA GLY A 14 3.308 11.475 5.131 1.00 0.60 C ATOM 206 C GLY A 14 3.912 12.080 3.879 1.00 0.77 C ATOM 207 O GLY A 14 3.490 11.762 2.766 1.00 1.06 O ATOM 0 H GLY A 14 2.176 10.073 4.077 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.094 12.265 5.851 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.031 10.806 5.598 1.00 0.60 H new ATOM 211 N GLU A 15 4.900 12.942 4.061 1.00 0.88 N ATOM 212 CA GLU A 15 5.507 13.680 2.957 1.00 1.05 C ATOM 213 C GLU A 15 6.235 12.760 1.975 1.00 0.84 C ATOM 214 O GLU A 15 6.103 12.912 0.762 1.00 1.00 O ATOM 215 CB GLU A 15 6.484 14.735 3.491 1.00 1.34 C ATOM 216 CG GLU A 15 5.873 15.711 4.492 1.00 1.90 C ATOM 217 CD GLU A 15 5.958 15.225 5.927 1.00 2.12 C ATOM 218 OE1 GLU A 15 5.160 14.343 6.308 1.00 2.50 O ATOM 219 OE2 GLU A 15 6.809 15.724 6.686 1.00 2.51 O ATOM 0 H GLU A 15 5.305 13.151 4.974 1.00 0.88 H new ATOM 0 HA GLU A 15 4.695 14.168 2.418 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.325 14.228 3.964 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.885 15.300 2.650 1.00 1.34 H new ATOM 0 HG2 GLU A 15 6.381 16.672 4.410 1.00 1.90 H new ATOM 0 HG3 GLU A 15 4.828 15.880 4.234 1.00 1.90 H new ATOM 226 N ARG A 16 7.010 11.813 2.496 1.00 0.60 N ATOM 227 CA ARG A 16 7.802 10.929 1.638 1.00 0.53 C ATOM 228 C ARG A 16 7.414 9.470 1.851 1.00 0.38 C ATOM 229 O ARG A 16 7.851 8.583 1.113 1.00 0.41 O ATOM 230 CB ARG A 16 9.314 11.091 1.886 1.00 0.67 C ATOM 231 CG ARG A 16 9.711 12.279 2.761 1.00 0.91 C ATOM 232 CD ARG A 16 9.496 11.994 4.239 1.00 1.39 C ATOM 233 NE ARG A 16 10.204 10.791 4.676 1.00 2.20 N ATOM 234 CZ ARG A 16 9.985 10.178 5.839 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.202 10.737 6.755 1.00 3.02 N ATOM 236 NH2 ARG A 16 10.585 9.024 6.103 1.00 3.93 N ATOM 0 H ARG A 16 7.108 11.637 3.496 1.00 0.60 H new ATOM 0 HA ARG A 16 7.586 11.217 0.609 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.689 10.179 2.350 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.815 11.188 0.923 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.759 12.523 2.587 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.128 13.153 2.472 1.00 0.91 H new ATOM 0 HD2 ARG A 16 9.836 12.847 4.826 1.00 1.39 H new ATOM 0 HD3 ARG A 16 8.430 11.878 4.434 1.00 1.39 H new ATOM 0 HE ARG A 16 10.909 10.397 4.052 1.00 2.20 H new ATOM 0 HH11 ARG A 16 8.765 11.640 6.570 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.038 10.263 7.643 1.00 3.02 H new ATOM 0 HH21 ARG A 16 11.213 8.607 5.416 1.00 3.93 H new ATOM 0 HH22 ARG A 16 10.418 8.554 6.993 1.00 3.93 H new ATOM 250 N SER A 17 6.615 9.229 2.872 1.00 0.33 N ATOM 251 CA SER A 17 6.166 7.888 3.199 1.00 0.37 C ATOM 252 C SER A 17 4.883 7.960 4.005 1.00 0.39 C ATOM 253 O SER A 17 4.648 8.938 4.712 1.00 0.54 O ATOM 254 CB SER A 17 7.247 7.129 3.967 1.00 0.47 C ATOM 255 OG SER A 17 7.773 7.909 5.025 1.00 0.94 O ATOM 0 H SER A 17 6.260 9.953 3.496 1.00 0.33 H new ATOM 0 HA SER A 17 5.970 7.345 2.274 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.830 6.205 4.367 1.00 0.47 H new ATOM 0 HB3 SER A 17 8.050 6.848 3.286 1.00 0.47 H new ATOM 0 HG SER A 17 7.823 7.365 5.839 1.00 0.94 H new ATOM 261 N LEU A 18 4.064 6.936 3.910 1.00 0.35 N ATOM 262 CA LEU A 18 2.779 6.937 4.591 1.00 0.35 C ATOM 263 C LEU A 18 2.395 5.546 5.064 1.00 0.26 C ATOM 264 O LEU A 18 2.773 4.543 4.457 1.00 0.30 O ATOM 265 CB LEU A 18 1.700 7.545 3.692 1.00 0.46 C ATOM 266 CG LEU A 18 1.885 7.321 2.191 1.00 0.45 C ATOM 267 CD1 LEU A 18 1.238 6.020 1.744 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.329 8.506 1.418 1.00 0.78 C ATOM 0 H LEU A 18 4.260 6.093 3.371 1.00 0.35 H new ATOM 0 HA LEU A 18 2.868 7.559 5.482 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.734 7.134 3.986 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.660 8.618 3.878 1.00 0.46 H new ATOM 0 HG LEU A 18 2.952 7.239 1.981 1.00 0.45 H new ATOM 0 HD11 LEU A 18 1.387 5.889 0.672 1.00 1.03 H new ATOM 0 HD12 LEU A 18 1.692 5.185 2.278 1.00 1.03 H new ATOM 0 HD13 LEU A 18 0.170 6.051 1.961 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.464 8.339 0.349 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.267 8.617 1.636 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.857 9.413 1.713 1.00 0.78 H new ATOM 280 N ILE A 19 1.647 5.499 6.153 1.00 0.20 N ATOM 281 CA ILE A 19 1.318 4.246 6.808 1.00 0.19 C ATOM 282 C ILE A 19 -0.017 3.702 6.319 1.00 0.17 C ATOM 283 O ILE A 19 -1.041 4.388 6.375 1.00 0.19 O ATOM 284 CB ILE A 19 1.262 4.411 8.342 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.599 4.941 8.873 1.00 0.28 C ATOM 286 CG2 ILE A 19 0.913 3.087 9.004 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.622 5.149 10.374 1.00 0.56 C ATOM 0 H ILE A 19 1.253 6.324 6.606 1.00 0.20 H new ATOM 0 HA ILE A 19 2.109 3.540 6.553 1.00 0.19 H new ATOM 0 HB ILE A 19 0.484 5.135 8.585 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.390 4.243 8.600 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.825 5.887 8.381 1.00 0.28 H new ATOM 0 HG21 ILE A 19 0.877 3.219 10.085 1.00 0.28 H new ATOM 0 HG22 ILE A 19 -0.059 2.747 8.648 1.00 0.28 H new ATOM 0 HG23 ILE A 19 1.671 2.344 8.754 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.600 5.525 10.674 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.854 5.871 10.653 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.428 4.201 10.876 1.00 0.56 H new ATOM 299 N ILE A 20 0.001 2.465 5.853 1.00 0.15 N ATOM 300 CA ILE A 20 -1.199 1.820 5.353 1.00 0.15 C ATOM 301 C ILE A 20 -1.417 0.489 6.057 1.00 0.15 C ATOM 302 O ILE A 20 -0.512 -0.351 6.122 1.00 0.16 O ATOM 303 CB ILE A 20 -1.113 1.575 3.831 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.853 2.890 3.097 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.392 0.924 3.319 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.580 2.718 1.619 1.00 0.21 C ATOM 0 H ILE A 20 0.839 1.885 5.811 1.00 0.15 H new ATOM 0 HA ILE A 20 -2.037 2.487 5.555 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.282 0.897 3.637 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.716 3.544 3.224 1.00 0.20 H new ATOM 0 HG13 ILE A 20 -0.002 3.391 3.559 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.312 0.760 2.244 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.541 -0.031 3.822 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.240 1.578 3.524 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.405 3.694 1.165 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.301 2.091 1.482 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.439 2.245 1.143 1.00 0.21 H new ATOM 318 N ALA A 21 -2.612 0.298 6.590 1.00 0.17 N ATOM 319 CA ALA A 21 -2.975 -0.973 7.185 1.00 0.18 C ATOM 320 C ALA A 21 -3.366 -1.938 6.089 1.00 0.17 C ATOM 321 O ALA A 21 -4.521 -1.994 5.672 1.00 0.20 O ATOM 322 CB ALA A 21 -4.109 -0.817 8.182 1.00 0.22 C ATOM 0 H ALA A 21 -3.345 1.007 6.622 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.115 -1.362 7.730 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.355 -1.790 8.608 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.803 -0.139 8.978 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.985 -0.411 7.676 1.00 0.22 H new ATOM 328 N HIS A 22 -2.386 -2.670 5.604 1.00 0.17 N ATOM 329 CA HIS A 22 -2.603 -3.607 4.522 1.00 0.19 C ATOM 330 C HIS A 22 -3.067 -4.941 5.072 1.00 0.21 C ATOM 331 O HIS A 22 -2.745 -5.297 6.208 1.00 0.21 O ATOM 332 CB HIS A 22 -1.321 -3.796 3.703 1.00 0.22 C ATOM 333 CG HIS A 22 -0.144 -4.255 4.515 1.00 0.21 C ATOM 334 ND1 HIS A 22 0.020 -5.557 4.938 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.927 -3.572 4.987 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.138 -5.655 5.631 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.710 -4.466 5.676 1.00 0.27 N ATOM 0 H HIS A 22 -1.425 -2.634 5.944 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.375 -3.202 3.868 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.510 -4.522 2.912 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.070 -2.853 3.217 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.623 -6.325 4.745 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.128 -2.520 4.847 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.521 -6.557 6.085 1.00 0.27 H new ATOM 346 N GLU A 23 -3.807 -5.675 4.259 1.00 0.26 N ATOM 347 CA GLU A 23 -4.249 -7.011 4.624 1.00 0.31 C ATOM 348 C GLU A 23 -3.066 -7.983 4.639 1.00 0.33 C ATOM 349 O GLU A 23 -1.903 -7.559 4.646 1.00 0.32 O ATOM 350 CB GLU A 23 -5.329 -7.490 3.652 1.00 0.42 C ATOM 351 CG GLU A 23 -6.515 -6.546 3.580 1.00 1.27 C ATOM 352 CD GLU A 23 -7.639 -7.073 2.714 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.384 -7.971 1.882 1.00 2.23 O ATOM 354 OE2 GLU A 23 -8.781 -6.593 2.854 1.00 3.05 O ATOM 0 H GLU A 23 -4.116 -5.367 3.337 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.673 -6.978 5.627 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -4.895 -7.598 2.658 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.674 -8.478 3.958 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.892 -6.368 4.587 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -6.183 -5.584 3.189 1.00 1.27 H new ATOM 361 N ALA A 24 -3.370 -9.277 4.651 1.00 0.41 N ATOM 362 CA ALA A 24 -2.352 -10.320 4.791 1.00 0.49 C ATOM 363 C ALA A 24 -1.222 -10.169 3.787 1.00 0.67 C ATOM 364 O ALA A 24 -0.061 -10.050 4.170 1.00 1.50 O ATOM 365 CB ALA A 24 -2.987 -11.695 4.667 1.00 0.56 C ATOM 0 H ALA A 24 -4.322 -9.634 4.565 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.915 -10.210 5.783 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.219 -12.461 4.773 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.736 -11.822 5.448 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.462 -11.790 3.690 1.00 0.56 H new ATOM 371 N ILE A 25 -1.583 -10.144 2.516 1.00 0.48 N ATOM 372 CA ILE A 25 -0.619 -10.074 1.418 1.00 0.48 C ATOM 373 C ILE A 25 0.088 -11.415 1.226 1.00 0.58 C ATOM 374 O ILE A 25 1.110 -11.692 1.859 1.00 0.63 O ATOM 375 CB ILE A 25 0.444 -8.967 1.617 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.227 -7.616 1.870 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.363 -8.884 0.401 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.749 -6.462 1.939 1.00 0.58 C ATOM 0 H ILE A 25 -2.555 -10.172 2.209 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.198 -9.826 0.528 1.00 0.48 H new ATOM 0 HB ILE A 25 1.045 -9.222 2.490 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.950 -7.424 1.077 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.785 -7.666 2.805 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.104 -8.100 0.558 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.869 -9.839 0.261 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.773 -8.653 -0.486 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.205 -5.535 2.121 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.457 -6.632 2.750 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.290 -6.386 0.996 1.00 0.58 H new ATOM 390 N PRO A 26 -0.451 -12.269 0.344 1.00 0.66 N ATOM 391 CA PRO A 26 0.143 -13.576 0.054 1.00 0.77 C ATOM 392 C PRO A 26 1.438 -13.449 -0.745 1.00 0.80 C ATOM 393 O PRO A 26 2.244 -14.375 -0.790 1.00 0.96 O ATOM 394 CB PRO A 26 -0.933 -14.282 -0.773 1.00 0.87 C ATOM 395 CG PRO A 26 -1.716 -13.182 -1.403 1.00 0.97 C ATOM 396 CD PRO A 26 -1.685 -12.035 -0.430 1.00 0.70 C ATOM 0 HA PRO A 26 0.416 -14.115 0.961 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -0.489 -14.932 -1.526 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -1.567 -14.908 -0.145 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -1.281 -12.893 -2.360 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -2.741 -13.497 -1.601 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -1.660 -11.074 -0.944 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.566 -12.030 0.212 1.00 0.70 H new ATOM 404 N SER A 27 1.628 -12.286 -1.355 1.00 0.72 N ATOM 405 CA SER A 27 2.788 -12.022 -2.194 1.00 0.74 C ATOM 406 C SER A 27 4.047 -11.784 -1.360 1.00 0.73 C ATOM 407 O SER A 27 5.166 -11.961 -1.840 1.00 0.80 O ATOM 408 CB SER A 27 2.506 -10.808 -3.079 1.00 0.73 C ATOM 409 OG SER A 27 1.312 -10.992 -3.816 1.00 1.10 O ATOM 0 H SER A 27 0.982 -11.500 -1.282 1.00 0.72 H new ATOM 0 HA SER A 27 2.968 -12.900 -2.814 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.424 -9.913 -2.462 1.00 0.73 H new ATOM 0 HB3 SER A 27 3.340 -10.648 -3.762 1.00 0.73 H new ATOM 0 HG SER A 27 1.148 -10.204 -4.375 1.00 1.10 H new ATOM 415 N ALA A 28 3.860 -11.378 -0.113 1.00 0.69 N ATOM 416 CA ALA A 28 4.984 -11.115 0.775 1.00 0.74 C ATOM 417 C ALA A 28 5.006 -12.107 1.931 1.00 0.79 C ATOM 418 O ALA A 28 5.917 -12.089 2.759 1.00 0.89 O ATOM 419 CB ALA A 28 4.914 -9.691 1.296 1.00 0.72 C ATOM 0 H ALA A 28 2.943 -11.224 0.307 1.00 0.69 H new ATOM 0 HA ALA A 28 5.908 -11.237 0.209 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.759 -9.504 1.959 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.950 -8.995 0.458 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.983 -9.550 1.846 1.00 0.72 H new ATOM 425 N GLN A 29 3.996 -12.978 1.962 1.00 0.77 N ATOM 426 CA GLN A 29 3.846 -13.979 3.018 1.00 0.82 C ATOM 427 C GLN A 29 3.670 -13.309 4.378 1.00 0.81 C ATOM 428 O GLN A 29 4.174 -13.794 5.394 1.00 0.96 O ATOM 429 CB GLN A 29 5.039 -14.942 3.068 1.00 0.99 C ATOM 430 CG GLN A 29 5.153 -15.892 1.881 1.00 1.21 C ATOM 431 CD GLN A 29 5.751 -15.243 0.646 1.00 1.37 C ATOM 432 OE1 GLN A 29 6.970 -15.191 0.494 1.00 2.21 O ATOM 433 NE2 GLN A 29 4.909 -14.787 -0.266 1.00 1.29 N ATOM 0 H GLN A 29 3.260 -13.009 1.256 1.00 0.77 H new ATOM 0 HA GLN A 29 2.953 -14.558 2.782 1.00 0.82 H new ATOM 0 HB2 GLN A 29 5.956 -14.357 3.134 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.971 -15.533 3.981 1.00 0.99 H new ATOM 0 HG2 GLN A 29 5.766 -16.747 2.167 1.00 1.21 H new ATOM 0 HG3 GLN A 29 4.163 -16.277 1.637 1.00 1.21 H new ATOM 0 HE21 GLN A 29 3.903 -14.846 -0.107 1.00 1.29 H new ATOM 0 HE22 GLN A 29 5.265 -14.376 -1.129 1.00 1.29 H new ATOM 442 N TRP A 30 2.954 -12.197 4.390 1.00 0.70 N ATOM 443 CA TRP A 30 2.667 -11.488 5.626 1.00 0.73 C ATOM 444 C TRP A 30 1.304 -11.902 6.164 1.00 0.73 C ATOM 445 O TRP A 30 0.563 -12.637 5.508 1.00 1.02 O ATOM 446 CB TRP A 30 2.716 -9.972 5.421 1.00 0.70 C ATOM 447 CG TRP A 30 4.093 -9.436 5.165 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.280 -10.024 5.502 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.428 -8.192 4.538 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.328 -9.227 5.114 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.834 -8.096 4.520 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.682 -7.153 3.985 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.500 -7.003 3.975 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.343 -6.066 3.445 1.00 0.72 C ATOM 455 CH2 TRP A 30 5.741 -6.001 3.440 1.00 0.72 C ATOM 0 H TRP A 30 2.560 -11.764 3.555 1.00 0.70 H new ATOM 0 HA TRP A 30 3.434 -11.754 6.353 1.00 0.73 H new ATOM 0 HB2 TRP A 30 2.073 -9.708 4.582 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.305 -9.483 6.304 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.379 -10.977 6.001 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.316 -9.442 5.247 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.603 -7.197 3.978 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.579 -6.949 3.975 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 3.772 -5.254 3.020 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.229 -5.142 3.005 1.00 0.72 H new ATOM 466 N GLY A 31 0.983 -11.441 7.361 1.00 0.62 N ATOM 467 CA GLY A 31 -0.269 -11.815 7.983 1.00 0.71 C ATOM 468 C GLY A 31 -1.097 -10.616 8.391 1.00 0.78 C ATOM 469 O GLY A 31 -1.827 -10.678 9.381 1.00 1.67 O ATOM 0 H GLY A 31 1.567 -10.814 7.914 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.844 -12.431 7.292 1.00 0.71 H new ATOM 0 HA3 GLY A 31 -0.065 -12.427 8.862 1.00 0.71 H new ATOM 473 N ALA A 32 -0.989 -9.541 7.604 1.00 0.52 N ATOM 474 CA ALA A 32 -1.697 -8.281 7.855 1.00 0.41 C ATOM 475 C ALA A 32 -1.080 -7.517 9.020 1.00 0.42 C ATOM 476 O ALA A 32 -0.966 -8.033 10.128 1.00 0.57 O ATOM 477 CB ALA A 32 -3.183 -8.513 8.096 1.00 0.44 C ATOM 0 H ALA A 32 -0.404 -9.520 6.769 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.592 -7.672 6.957 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -3.675 -7.558 8.278 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.624 -8.987 7.219 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.314 -9.160 8.963 1.00 0.44 H new ATOM 483 N MET A 33 -0.682 -6.277 8.758 1.00 0.33 N ATOM 484 CA MET A 33 -0.063 -5.438 9.776 1.00 0.32 C ATOM 485 C MET A 33 0.060 -4.005 9.287 1.00 0.27 C ATOM 486 O MET A 33 0.163 -3.751 8.084 1.00 0.26 O ATOM 487 CB MET A 33 1.315 -5.979 10.185 1.00 0.39 C ATOM 488 CG MET A 33 2.280 -6.147 9.026 1.00 0.49 C ATOM 489 SD MET A 33 3.892 -6.762 9.553 1.00 0.56 S ATOM 490 CE MET A 33 4.748 -6.872 7.984 1.00 0.84 C ATOM 0 H MET A 33 -0.778 -5.830 7.846 1.00 0.33 H new ATOM 0 HA MET A 33 -0.708 -5.456 10.655 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.757 -5.303 10.917 1.00 0.39 H new ATOM 0 HB3 MET A 33 1.184 -6.942 10.678 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.852 -6.836 8.298 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.407 -5.189 8.522 1.00 0.49 H new ATOM 0 HE1 MET A 33 5.458 -7.698 8.014 1.00 0.84 H new ATOM 0 HE2 MET A 33 4.025 -7.043 7.186 1.00 0.84 H new ATOM 0 HE3 MET A 33 5.283 -5.941 7.795 1.00 0.84 H new ATOM 500 N THR A 34 0.041 -3.080 10.226 1.00 0.28 N ATOM 501 CA THR A 34 0.131 -1.668 9.925 1.00 0.27 C ATOM 502 C THR A 34 1.585 -1.263 9.679 1.00 0.25 C ATOM 503 O THR A 34 2.386 -1.168 10.611 1.00 0.31 O ATOM 504 CB THR A 34 -0.469 -0.847 11.081 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.824 -1.255 11.302 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.431 0.641 10.795 1.00 0.46 C ATOM 0 H THR A 34 -0.038 -3.289 11.221 1.00 0.28 H new ATOM 0 HA THR A 34 -0.437 -1.465 9.017 1.00 0.27 H new ATOM 0 HB THR A 34 0.133 -1.032 11.971 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.206 -0.734 12.039 1.00 0.75 H new ATOM 0 HG21 THR A 34 -0.864 1.184 11.635 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.602 0.958 10.651 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.004 0.853 9.892 1.00 0.46 H new ATOM 514 N MET A 35 1.926 -1.049 8.415 1.00 0.21 N ATOM 515 CA MET A 35 3.295 -0.716 8.039 1.00 0.24 C ATOM 516 C MET A 35 3.319 0.511 7.127 1.00 0.21 C ATOM 517 O MET A 35 2.315 0.838 6.491 1.00 0.29 O ATOM 518 CB MET A 35 3.962 -1.915 7.348 1.00 0.31 C ATOM 519 CG MET A 35 5.450 -1.729 7.081 1.00 1.05 C ATOM 520 SD MET A 35 6.398 -1.544 8.602 1.00 1.60 S ATOM 521 CE MET A 35 6.010 -3.094 9.411 1.00 1.45 C ATOM 0 H MET A 35 1.274 -1.100 7.632 1.00 0.21 H new ATOM 0 HA MET A 35 3.856 -0.479 8.943 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.823 -2.801 7.967 1.00 0.31 H new ATOM 0 HB3 MET A 35 3.455 -2.104 6.402 1.00 0.31 H new ATOM 0 HG2 MET A 35 5.827 -2.586 6.522 1.00 1.05 H new ATOM 0 HG3 MET A 35 5.598 -0.850 6.454 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.791 -3.333 10.133 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.054 -3.006 9.927 1.00 1.45 H new ATOM 0 HE3 MET A 35 5.948 -3.888 8.666 1.00 1.45 H new ATOM 531 N GLU A 36 4.463 1.180 7.073 1.00 0.24 N ATOM 532 CA GLU A 36 4.622 2.391 6.278 1.00 0.26 C ATOM 533 C GLU A 36 5.249 2.063 4.923 1.00 0.25 C ATOM 534 O GLU A 36 6.136 1.214 4.828 1.00 0.34 O ATOM 535 CB GLU A 36 5.484 3.405 7.041 1.00 0.35 C ATOM 536 CG GLU A 36 5.643 4.742 6.335 1.00 0.46 C ATOM 537 CD GLU A 36 6.398 5.756 7.170 1.00 0.63 C ATOM 538 OE1 GLU A 36 5.764 6.433 8.004 1.00 0.89 O ATOM 539 OE2 GLU A 36 7.626 5.885 6.990 1.00 1.00 O ATOM 0 H GLU A 36 5.304 0.900 7.577 1.00 0.24 H new ATOM 0 HA GLU A 36 3.640 2.829 6.100 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.042 3.575 8.023 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.471 2.974 7.206 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.168 4.590 5.392 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.658 5.139 6.091 1.00 0.46 H new ATOM 546 N PHE A 37 4.768 2.729 3.883 1.00 0.21 N ATOM 547 CA PHE A 37 5.276 2.532 2.529 1.00 0.20 C ATOM 548 C PHE A 37 5.948 3.806 2.032 1.00 0.23 C ATOM 549 O PHE A 37 5.540 4.911 2.395 1.00 0.37 O ATOM 550 CB PHE A 37 4.138 2.133 1.584 1.00 0.24 C ATOM 551 CG PHE A 37 3.523 0.802 1.915 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.493 0.708 2.837 1.00 0.26 C ATOM 553 CD2 PHE A 37 3.979 -0.355 1.304 1.00 0.28 C ATOM 554 CE1 PHE A 37 1.931 -0.514 3.144 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.420 -1.580 1.607 1.00 0.31 C ATOM 556 CZ PHE A 37 2.394 -1.660 2.528 1.00 0.25 C ATOM 0 H PHE A 37 4.019 3.418 3.951 1.00 0.21 H new ATOM 0 HA PHE A 37 6.011 1.728 2.546 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.364 2.900 1.616 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.517 2.105 0.563 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.126 1.601 3.321 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.781 -0.298 0.583 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.130 -0.574 3.865 1.00 0.25 H new ATOM 0 HE2 PHE A 37 3.784 -2.475 1.124 1.00 0.31 H new ATOM 0 HZ PHE A 37 1.954 -2.617 2.766 1.00 0.25 H new ATOM 566 N ALA A 38 6.964 3.646 1.198 1.00 0.19 N ATOM 567 CA ALA A 38 7.748 4.775 0.718 1.00 0.21 C ATOM 568 C ALA A 38 7.213 5.272 -0.613 1.00 0.24 C ATOM 569 O ALA A 38 6.919 4.479 -1.503 1.00 0.34 O ATOM 570 CB ALA A 38 9.212 4.382 0.593 1.00 0.28 C ATOM 0 H ALA A 38 7.266 2.741 0.838 1.00 0.19 H new ATOM 0 HA ALA A 38 7.666 5.587 1.441 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.788 5.234 0.233 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.590 4.074 1.568 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.308 3.556 -0.112 1.00 0.28 H new ATOM 576 N ALA A 39 7.091 6.584 -0.739 1.00 0.26 N ATOM 577 CA ALA A 39 6.544 7.193 -1.941 1.00 0.35 C ATOM 578 C ALA A 39 7.546 7.169 -3.088 1.00 0.42 C ATOM 579 O ALA A 39 8.752 7.313 -2.874 1.00 0.56 O ATOM 580 CB ALA A 39 6.122 8.622 -1.649 1.00 0.60 C ATOM 0 H ALA A 39 7.366 7.251 -0.018 1.00 0.26 H new ATOM 0 HA ALA A 39 5.675 6.611 -2.247 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.713 9.073 -2.553 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.363 8.625 -0.867 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.987 9.196 -1.317 1.00 0.60 H new ATOM 586 N PRO A 40 7.055 6.971 -4.318 1.00 0.60 N ATOM 587 CA PRO A 40 7.884 7.019 -5.516 1.00 0.90 C ATOM 588 C PRO A 40 8.126 8.458 -5.970 1.00 0.96 C ATOM 589 O PRO A 40 7.473 9.385 -5.483 1.00 0.80 O ATOM 590 CB PRO A 40 7.039 6.259 -6.542 1.00 1.10 C ATOM 591 CG PRO A 40 5.631 6.527 -6.136 1.00 1.00 C ATOM 592 CD PRO A 40 5.643 6.674 -4.635 1.00 0.71 C ATOM 0 HA PRO A 40 8.876 6.594 -5.366 1.00 0.90 H new ATOM 0 HB2 PRO A 40 7.234 6.610 -7.555 1.00 1.10 H new ATOM 0 HB3 PRO A 40 7.260 5.192 -6.527 1.00 1.10 H new ATOM 0 HG2 PRO A 40 5.255 7.432 -6.612 1.00 1.00 H new ATOM 0 HG3 PRO A 40 4.976 5.711 -6.441 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.983 7.477 -4.307 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.306 5.762 -4.142 1.00 0.71 H new ATOM 600 N PRO A 41 9.062 8.671 -6.914 1.00 1.32 N ATOM 601 CA PRO A 41 9.363 10.006 -7.450 1.00 1.56 C ATOM 602 C PRO A 41 8.158 10.642 -8.142 1.00 1.53 C ATOM 603 O PRO A 41 8.168 11.826 -8.466 1.00 1.74 O ATOM 604 CB PRO A 41 10.480 9.750 -8.467 1.00 1.94 C ATOM 605 CG PRO A 41 11.049 8.424 -8.100 1.00 2.05 C ATOM 606 CD PRO A 41 9.913 7.634 -7.519 1.00 1.62 C ATOM 0 HA PRO A 41 9.642 10.701 -6.658 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.091 9.743 -9.485 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.240 10.530 -8.422 1.00 1.94 H new ATOM 0 HG2 PRO A 41 11.466 7.923 -8.973 1.00 2.05 H new ATOM 0 HG3 PRO A 41 11.858 8.533 -7.378 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.380 7.071 -8.285 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.260 6.914 -6.778 1.00 1.62 H new ATOM 614 N ALA A 42 7.126 9.835 -8.375 1.00 1.33 N ATOM 615 CA ALA A 42 5.897 10.309 -8.999 1.00 1.29 C ATOM 616 C ALA A 42 5.063 11.129 -8.019 1.00 1.14 C ATOM 617 O ALA A 42 4.199 11.908 -8.427 1.00 1.25 O ATOM 618 CB ALA A 42 5.088 9.135 -9.532 1.00 1.28 C ATOM 0 H ALA A 42 7.119 8.843 -8.138 1.00 1.33 H new ATOM 0 HA ALA A 42 6.169 10.956 -9.833 1.00 1.29 H new ATOM 0 HB1 ALA A 42 4.173 9.504 -9.995 1.00 1.28 H new ATOM 0 HB2 ALA A 42 5.677 8.594 -10.273 1.00 1.28 H new ATOM 0 HB3 ALA A 42 4.834 8.465 -8.710 1.00 1.28 H new ATOM 624 N GLY A 43 5.325 10.953 -6.731 1.00 0.93 N ATOM 625 CA GLY A 43 4.580 11.663 -5.721 1.00 0.86 C ATOM 626 C GLY A 43 3.318 10.927 -5.334 1.00 0.66 C ATOM 627 O GLY A 43 2.984 9.900 -5.926 1.00 0.67 O ATOM 0 H GLY A 43 6.045 10.327 -6.370 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.205 11.802 -4.839 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.323 12.656 -6.089 1.00 0.86 H new ATOM 631 N LEU A 44 2.623 11.440 -4.339 1.00 0.62 N ATOM 632 CA LEU A 44 1.382 10.823 -3.890 1.00 0.50 C ATOM 633 C LEU A 44 0.178 11.530 -4.497 1.00 0.54 C ATOM 634 O LEU A 44 0.111 12.760 -4.511 1.00 0.61 O ATOM 635 CB LEU A 44 1.243 10.842 -2.360 1.00 0.59 C ATOM 636 CG LEU A 44 2.315 10.091 -1.560 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.622 8.746 -2.197 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.579 10.928 -1.406 1.00 0.87 C ATOM 0 H LEU A 44 2.891 12.279 -3.825 1.00 0.62 H new ATOM 0 HA LEU A 44 1.416 9.786 -4.223 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.240 11.881 -2.032 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.270 10.423 -2.102 1.00 0.59 H new ATOM 0 HG LEU A 44 1.919 9.908 -0.561 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.385 8.232 -1.612 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.716 8.141 -2.223 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.986 8.899 -3.213 1.00 0.97 H new ATOM 0 HD21 LEU A 44 4.319 10.368 -0.835 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.983 11.162 -2.391 1.00 0.87 H new ATOM 0 HD23 LEU A 44 3.341 11.854 -0.882 1.00 0.87 H new ATOM 650 N PRO A 45 -0.783 10.753 -5.002 1.00 0.54 N ATOM 651 CA PRO A 45 -2.049 11.279 -5.499 1.00 0.61 C ATOM 652 C PRO A 45 -3.000 11.619 -4.363 1.00 0.56 C ATOM 653 O PRO A 45 -2.605 11.674 -3.198 1.00 0.51 O ATOM 654 CB PRO A 45 -2.615 10.132 -6.337 1.00 0.69 C ATOM 655 CG PRO A 45 -1.988 8.890 -5.794 1.00 0.64 C ATOM 656 CD PRO A 45 -0.696 9.292 -5.123 1.00 0.54 C ATOM 0 HA PRO A 45 -1.916 12.203 -6.062 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.701 10.089 -6.259 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -2.376 10.263 -7.392 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.655 8.403 -5.082 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.798 8.174 -6.594 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.592 8.818 -4.147 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.169 8.994 -5.716 1.00 0.54 H new ATOM 664 N GLN A 46 -4.245 11.850 -4.712 1.00 0.62 N ATOM 665 CA GLN A 46 -5.269 12.163 -3.743 1.00 0.61 C ATOM 666 C GLN A 46 -6.333 11.074 -3.751 1.00 0.57 C ATOM 667 O GLN A 46 -6.487 10.358 -4.743 1.00 0.64 O ATOM 668 CB GLN A 46 -5.887 13.532 -4.048 1.00 0.79 C ATOM 669 CG GLN A 46 -6.678 13.603 -5.353 1.00 1.44 C ATOM 670 CD GLN A 46 -5.839 13.402 -6.601 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.796 12.172 -7.096 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -5.260 14.346 -7.133 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.576 11.826 -5.677 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.823 12.207 -2.749 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.546 13.809 -3.225 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -5.090 14.275 -4.082 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.463 12.847 -5.331 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -7.172 14.573 -5.413 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.318 15.277 -6.721 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.722 14.198 -7.987 1.00 1.82 H new ATOM 681 N GLY A 47 -7.050 10.949 -2.647 1.00 0.57 N ATOM 682 CA GLY A 47 -8.057 9.914 -2.524 1.00 0.60 C ATOM 683 C GLY A 47 -7.540 8.724 -1.743 1.00 0.55 C ATOM 684 O GLY A 47 -8.078 7.622 -1.844 1.00 0.63 O ATOM 0 H GLY A 47 -6.953 11.549 -1.828 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.939 10.320 -2.028 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.370 9.590 -3.517 1.00 0.60 H new ATOM 688 N LEU A 48 -6.487 8.954 -0.966 1.00 0.47 N ATOM 689 CA LEU A 48 -5.842 7.898 -0.210 1.00 0.49 C ATOM 690 C LEU A 48 -5.430 8.364 1.188 1.00 0.38 C ATOM 691 O LEU A 48 -4.335 8.058 1.655 1.00 0.47 O ATOM 692 CB LEU A 48 -4.626 7.406 -0.998 1.00 0.64 C ATOM 693 CG LEU A 48 -3.805 8.480 -1.732 1.00 0.64 C ATOM 694 CD1 LEU A 48 -3.167 9.472 -0.771 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.738 7.824 -2.582 1.00 1.06 C ATOM 0 H LEU A 48 -6.062 9.873 -0.846 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.552 7.083 -0.069 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.963 6.880 -0.310 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.967 6.676 -1.732 1.00 0.64 H new ATOM 0 HG LEU A 48 -4.492 9.038 -2.369 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.598 10.211 -1.335 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.945 9.975 -0.197 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.500 8.942 -0.091 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -2.161 8.591 -3.098 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -2.075 7.238 -1.945 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -3.209 7.169 -3.315 1.00 1.06 H new ATOM 707 N LYS A 49 -6.321 9.064 1.874 1.00 0.32 N ATOM 708 CA LYS A 49 -5.999 9.594 3.191 1.00 0.34 C ATOM 709 C LYS A 49 -6.496 8.660 4.281 1.00 0.29 C ATOM 710 O LYS A 49 -7.194 7.686 3.997 1.00 0.27 O ATOM 711 CB LYS A 49 -6.586 10.996 3.394 1.00 0.48 C ATOM 712 CG LYS A 49 -8.090 11.082 3.191 1.00 1.15 C ATOM 713 CD LYS A 49 -8.670 12.399 3.705 1.00 1.58 C ATOM 714 CE LYS A 49 -8.140 13.625 2.959 1.00 2.11 C ATOM 715 NZ LYS A 49 -6.736 13.959 3.324 1.00 3.00 N ATOM 0 H LYS A 49 -7.263 9.277 1.546 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.913 9.669 3.255 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.348 11.334 4.403 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.098 11.684 2.704 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.318 10.977 2.130 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.572 10.250 3.705 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -9.756 12.369 3.616 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.440 12.500 4.766 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -8.199 13.445 1.886 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.780 14.481 3.174 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -6.656 14.981 3.498 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -6.468 13.440 4.184 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -6.101 13.690 2.545 1.00 3.00 H new ATOM 729 N ALA A 50 -6.100 8.953 5.521 1.00 0.31 N ATOM 730 CA ALA A 50 -6.483 8.154 6.682 1.00 0.30 C ATOM 731 C ALA A 50 -7.952 7.738 6.638 1.00 0.29 C ATOM 732 O ALA A 50 -8.854 8.576 6.714 1.00 0.35 O ATOM 733 CB ALA A 50 -6.199 8.931 7.958 1.00 0.37 C ATOM 0 H ALA A 50 -5.505 9.750 5.746 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.887 7.241 6.664 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.486 8.331 8.821 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -5.135 9.162 8.014 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.772 9.859 7.954 1.00 0.37 H new ATOM 739 N GLY A 51 -8.183 6.440 6.502 1.00 0.27 N ATOM 740 CA GLY A 51 -9.533 5.924 6.494 1.00 0.30 C ATOM 741 C GLY A 51 -9.962 5.383 5.143 1.00 0.29 C ATOM 742 O GLY A 51 -10.935 4.633 5.054 1.00 0.38 O ATOM 0 H GLY A 51 -7.455 5.734 6.397 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.616 5.131 7.238 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.219 6.716 6.795 1.00 0.30 H new ATOM 746 N ASP A 52 -9.249 5.746 4.087 1.00 0.24 N ATOM 747 CA ASP A 52 -9.597 5.273 2.754 1.00 0.25 C ATOM 748 C ASP A 52 -9.028 3.894 2.509 1.00 0.24 C ATOM 749 O ASP A 52 -8.019 3.510 3.104 1.00 0.28 O ATOM 750 CB ASP A 52 -9.085 6.213 1.663 1.00 0.28 C ATOM 751 CG ASP A 52 -9.942 7.451 1.491 1.00 0.38 C ATOM 752 OD1 ASP A 52 -11.027 7.347 0.880 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.530 8.538 1.948 1.00 0.48 O ATOM 0 H ASP A 52 -8.435 6.359 4.125 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.686 5.241 2.709 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -8.065 6.515 1.902 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -9.044 5.673 0.717 1.00 0.28 H new ATOM 758 N ARG A 53 -9.681 3.150 1.637 1.00 0.27 N ATOM 759 CA ARG A 53 -9.161 1.877 1.195 1.00 0.31 C ATOM 760 C ARG A 53 -8.624 2.033 -0.216 1.00 0.31 C ATOM 761 O ARG A 53 -9.337 2.477 -1.112 1.00 0.50 O ATOM 762 CB ARG A 53 -10.241 0.799 1.241 1.00 0.45 C ATOM 763 CG ARG A 53 -9.676 -0.612 1.269 1.00 0.75 C ATOM 764 CD ARG A 53 -10.775 -1.656 1.339 1.00 1.03 C ATOM 765 NE ARG A 53 -10.243 -3.008 1.531 1.00 1.87 N ATOM 766 CZ ARG A 53 -10.162 -3.934 0.569 1.00 2.33 C ATOM 767 NH1 ARG A 53 -10.544 -3.651 -0.672 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.696 -5.147 0.842 1.00 3.26 N ATOM 0 H ARG A 53 -10.576 3.409 1.221 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.358 1.564 1.863 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -10.862 0.953 2.124 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.890 0.907 0.372 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.071 -0.780 0.378 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.014 -0.722 2.128 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -11.452 -1.414 2.158 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -11.362 -1.625 0.421 1.00 1.03 H new ATOM 0 HE ARG A 53 -9.912 -3.260 2.462 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -10.902 -2.723 -0.896 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -10.479 -4.362 -1.400 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -9.397 -5.377 1.790 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -9.637 -5.849 0.104 1.00 3.26 H new ATOM 782 N VAL A 54 -7.362 1.703 -0.405 1.00 0.19 N ATOM 783 CA VAL A 54 -6.725 1.856 -1.703 1.00 0.19 C ATOM 784 C VAL A 54 -6.129 0.541 -2.185 1.00 0.15 C ATOM 785 O VAL A 54 -5.817 -0.346 -1.385 1.00 0.19 O ATOM 786 CB VAL A 54 -5.632 2.944 -1.660 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.262 4.325 -1.593 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.716 2.723 -0.468 1.00 0.25 C ATOM 0 H VAL A 54 -6.755 1.327 0.323 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.497 2.164 -2.408 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.039 2.878 -2.572 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.478 5.082 -1.563 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.886 4.483 -2.473 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.875 4.402 -0.695 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.949 3.498 -0.450 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.299 2.767 0.452 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.242 1.745 -0.550 1.00 0.25 H new ATOM 798 N ALA A 55 -6.016 0.412 -3.497 1.00 0.14 N ATOM 799 CA ALA A 55 -5.421 -0.759 -4.116 1.00 0.13 C ATOM 800 C ALA A 55 -4.083 -0.372 -4.721 1.00 0.13 C ATOM 801 O ALA A 55 -4.028 0.447 -5.636 1.00 0.16 O ATOM 802 CB ALA A 55 -6.359 -1.326 -5.174 1.00 0.15 C ATOM 0 H ALA A 55 -6.335 1.117 -4.162 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.259 -1.534 -3.367 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.903 -2.204 -5.632 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.303 -1.609 -4.709 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.543 -0.572 -5.939 1.00 0.15 H new ATOM 808 N PHE A 56 -3.005 -0.936 -4.207 1.00 0.16 N ATOM 809 CA PHE A 56 -1.679 -0.468 -4.575 1.00 0.16 C ATOM 810 C PHE A 56 -0.717 -1.605 -4.880 1.00 0.15 C ATOM 811 O PHE A 56 -0.976 -2.769 -4.567 1.00 0.17 O ATOM 812 CB PHE A 56 -1.110 0.424 -3.463 1.00 0.19 C ATOM 813 CG PHE A 56 -1.085 -0.210 -2.098 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.177 -0.099 -1.250 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.030 -0.908 -1.657 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.159 -0.671 0.007 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.054 -1.483 -0.401 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.043 -1.364 0.433 1.00 0.36 C ATOM 0 H PHE A 56 -3.019 -1.709 -3.542 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.787 0.109 -5.493 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.094 0.714 -3.733 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.700 1.339 -3.413 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.053 0.442 -1.577 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.890 -1.003 -2.304 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.017 -0.576 0.656 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.928 -2.025 -0.071 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.027 -1.812 1.415 1.00 0.36 H new ATOM 828 N SER A 57 0.390 -1.249 -5.509 1.00 0.23 N ATOM 829 CA SER A 57 1.468 -2.177 -5.766 1.00 0.27 C ATOM 830 C SER A 57 2.774 -1.587 -5.246 1.00 0.30 C ATOM 831 O SER A 57 3.052 -0.397 -5.437 1.00 0.51 O ATOM 832 CB SER A 57 1.565 -2.478 -7.262 1.00 0.37 C ATOM 833 OG SER A 57 1.848 -1.308 -8.009 1.00 1.08 O ATOM 0 H SER A 57 0.563 -0.305 -5.855 1.00 0.23 H new ATOM 0 HA SER A 57 1.271 -3.116 -5.248 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.345 -3.219 -7.435 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.628 -2.914 -7.608 1.00 0.37 H new ATOM 0 HG SER A 57 2.597 -1.481 -8.617 1.00 1.08 H new ATOM 839 N PHE A 58 3.557 -2.404 -4.574 1.00 0.21 N ATOM 840 CA PHE A 58 4.808 -1.949 -4.001 1.00 0.23 C ATOM 841 C PHE A 58 5.908 -2.962 -4.264 1.00 0.20 C ATOM 842 O PHE A 58 5.647 -4.153 -4.408 1.00 0.23 O ATOM 843 CB PHE A 58 4.657 -1.723 -2.494 1.00 0.29 C ATOM 844 CG PHE A 58 4.375 -2.982 -1.720 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.086 -3.481 -1.627 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.398 -3.657 -1.074 1.00 0.36 C ATOM 847 CE1 PHE A 58 2.824 -4.629 -0.907 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.141 -4.807 -0.353 1.00 0.41 C ATOM 849 CZ PHE A 58 3.857 -5.321 -0.314 1.00 0.40 C ATOM 0 H PHE A 58 3.350 -3.389 -4.410 1.00 0.21 H new ATOM 0 HA PHE A 58 5.077 -1.004 -4.472 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.570 -1.268 -2.110 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.849 -1.012 -2.321 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.277 -2.966 -2.124 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.408 -3.280 -1.135 1.00 0.36 H new ATOM 0 HE1 PHE A 58 1.809 -4.985 -0.809 1.00 0.37 H new ATOM 0 HE2 PHE A 58 5.940 -5.303 0.178 1.00 0.41 H new ATOM 0 HZ PHE A 58 3.665 -6.262 0.180 1.00 0.40 H new ATOM 859 N ARG A 59 7.134 -2.486 -4.322 1.00 0.23 N ATOM 860 CA ARG A 59 8.277 -3.358 -4.523 1.00 0.29 C ATOM 861 C ARG A 59 9.020 -3.537 -3.210 1.00 0.38 C ATOM 862 O ARG A 59 9.120 -2.603 -2.412 1.00 0.53 O ATOM 863 CB ARG A 59 9.204 -2.789 -5.598 1.00 0.42 C ATOM 864 CG ARG A 59 8.523 -2.622 -6.945 1.00 0.59 C ATOM 865 CD ARG A 59 9.392 -1.850 -7.919 1.00 0.63 C ATOM 866 NE ARG A 59 10.537 -2.629 -8.385 1.00 1.59 N ATOM 867 CZ ARG A 59 11.713 -2.098 -8.713 1.00 2.06 C ATOM 868 NH1 ARG A 59 11.913 -0.792 -8.583 1.00 1.94 N ATOM 869 NH2 ARG A 59 12.686 -2.878 -9.170 1.00 3.07 N ATOM 0 H ARG A 59 7.367 -1.497 -4.233 1.00 0.23 H new ATOM 0 HA ARG A 59 7.926 -4.332 -4.864 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.584 -1.822 -5.267 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.065 -3.447 -5.712 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.293 -3.603 -7.361 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.575 -2.102 -6.812 1.00 0.59 H new ATOM 0 HD2 ARG A 59 8.790 -1.546 -8.776 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.748 -0.938 -7.440 1.00 0.63 H new ATOM 0 HE ARG A 59 10.429 -3.640 -8.464 1.00 1.59 H new ATOM 0 HH11 ARG A 59 11.165 -0.194 -8.231 1.00 1.94 H new ATOM 0 HH12 ARG A 59 12.814 -0.387 -8.835 1.00 1.94 H new ATOM 0 HH21 ARG A 59 12.531 -3.881 -9.269 1.00 3.07 H new ATOM 0 HH22 ARG A 59 13.588 -2.474 -9.422 1.00 3.07 H new ATOM 883 N LEU A 60 9.525 -4.736 -2.990 1.00 0.37 N ATOM 884 CA LEU A 60 10.202 -5.063 -1.743 1.00 0.46 C ATOM 885 C LEU A 60 11.655 -5.421 -1.983 1.00 0.59 C ATOM 886 O LEU A 60 11.957 -6.310 -2.774 1.00 0.71 O ATOM 887 CB LEU A 60 9.513 -6.231 -1.041 1.00 0.53 C ATOM 888 CG LEU A 60 8.515 -5.850 0.049 1.00 0.57 C ATOM 889 CD1 LEU A 60 7.847 -7.095 0.607 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.213 -5.078 1.158 1.00 0.83 C ATOM 0 H LEU A 60 9.480 -5.504 -3.659 1.00 0.37 H new ATOM 0 HA LEU A 60 10.153 -4.177 -1.110 1.00 0.46 H new ATOM 0 HB2 LEU A 60 8.994 -6.827 -1.791 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.279 -6.869 -0.600 1.00 0.53 H new ATOM 0 HG LEU A 60 7.748 -5.210 -0.387 1.00 0.57 H new ATOM 0 HD11 LEU A 60 7.137 -6.810 1.384 1.00 1.04 H new ATOM 0 HD12 LEU A 60 7.320 -7.615 -0.193 1.00 1.04 H new ATOM 0 HD13 LEU A 60 8.604 -7.755 1.031 1.00 1.04 H new ATOM 0 HD21 LEU A 60 8.489 -4.813 1.928 1.00 0.83 H new ATOM 0 HD22 LEU A 60 9.997 -5.697 1.594 1.00 0.83 H new ATOM 0 HD23 LEU A 60 9.654 -4.170 0.747 1.00 0.83 H new ATOM 902 N ASP A 61 12.543 -4.735 -1.294 1.00 0.69 N ATOM 903 CA ASP A 61 13.960 -5.061 -1.357 1.00 0.92 C ATOM 904 C ASP A 61 14.309 -6.019 -0.224 1.00 1.02 C ATOM 905 O ASP A 61 13.548 -6.141 0.737 1.00 0.96 O ATOM 906 CB ASP A 61 14.828 -3.805 -1.267 1.00 1.08 C ATOM 907 CG ASP A 61 14.611 -2.852 -2.421 1.00 1.45 C ATOM 908 OD1 ASP A 61 15.104 -3.132 -3.530 1.00 1.87 O ATOM 909 OD2 ASP A 61 13.945 -1.814 -2.225 1.00 1.77 O ATOM 0 H ASP A 61 12.314 -3.950 -0.685 1.00 0.69 H new ATOM 0 HA ASP A 61 14.161 -5.535 -2.318 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.614 -3.288 -0.331 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.878 -4.097 -1.237 1.00 1.08 H new ATOM 914 N PRO A 62 15.470 -6.686 -0.304 1.00 1.24 N ATOM 915 CA PRO A 62 15.863 -7.735 0.647 1.00 1.37 C ATOM 916 C PRO A 62 16.047 -7.218 2.073 1.00 1.40 C ATOM 917 O PRO A 62 16.066 -7.995 3.024 1.00 1.57 O ATOM 918 CB PRO A 62 17.193 -8.257 0.082 1.00 1.62 C ATOM 919 CG PRO A 62 17.222 -7.785 -1.331 1.00 1.62 C ATOM 920 CD PRO A 62 16.498 -6.476 -1.327 1.00 1.42 C ATOM 0 HA PRO A 62 15.091 -8.500 0.735 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.041 -7.868 0.646 1.00 1.62 H new ATOM 0 HB3 PRO A 62 17.246 -9.344 0.136 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.246 -7.667 -1.685 1.00 1.62 H new ATOM 0 HG3 PRO A 62 16.736 -8.501 -1.994 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.159 -5.647 -1.074 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.062 -6.250 -2.300 1.00 1.42 H new ATOM 928 N HIS A 63 16.176 -5.906 2.220 1.00 1.30 N ATOM 929 CA HIS A 63 16.291 -5.293 3.542 1.00 1.38 C ATOM 930 C HIS A 63 14.922 -5.140 4.187 1.00 1.28 C ATOM 931 O HIS A 63 14.813 -4.863 5.381 1.00 1.42 O ATOM 932 CB HIS A 63 16.960 -3.922 3.451 1.00 1.49 C ATOM 933 CG HIS A 63 18.458 -3.963 3.521 1.00 1.71 C ATOM 934 ND1 HIS A 63 19.191 -3.134 4.339 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.361 -4.728 2.863 1.00 1.99 C ATOM 936 CE1 HIS A 63 20.477 -3.385 4.180 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.608 -4.349 3.292 1.00 2.36 N ATOM 0 H HIS A 63 16.204 -5.245 1.444 1.00 1.30 H new ATOM 0 HA HIS A 63 16.906 -5.951 4.156 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.664 -3.447 2.516 1.00 1.49 H new ATOM 0 HB3 HIS A 63 16.587 -3.294 4.260 1.00 1.49 H new ATOM 0 HD2 HIS A 63 19.140 -5.495 2.135 1.00 1.99 H new ATOM 0 HE1 HIS A 63 21.286 -2.884 4.692 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.492 -4.748 2.975 1.00 2.36 H new ATOM 946 N GLY A 64 13.881 -5.330 3.393 1.00 1.08 N ATOM 947 CA GLY A 64 12.536 -5.103 3.870 1.00 1.04 C ATOM 948 C GLY A 64 12.077 -3.700 3.546 1.00 0.92 C ATOM 949 O GLY A 64 11.298 -3.098 4.282 1.00 1.01 O ATOM 0 H GLY A 64 13.945 -5.639 2.423 1.00 1.08 H new ATOM 0 HA2 GLY A 64 11.858 -5.825 3.415 1.00 1.04 H new ATOM 0 HA3 GLY A 64 12.496 -5.263 4.947 1.00 1.04 H new ATOM 953 N MET A 65 12.582 -3.178 2.440 1.00 0.80 N ATOM 954 CA MET A 65 12.228 -1.840 1.995 1.00 0.75 C ATOM 955 C MET A 65 10.951 -1.889 1.189 1.00 0.57 C ATOM 956 O MET A 65 10.923 -2.420 0.078 1.00 0.53 O ATOM 957 CB MET A 65 13.357 -1.219 1.174 1.00 0.88 C ATOM 958 CG MET A 65 14.543 -0.797 2.018 1.00 1.22 C ATOM 959 SD MET A 65 14.165 0.591 3.105 1.00 1.93 S ATOM 960 CE MET A 65 15.746 0.825 3.922 1.00 2.74 C ATOM 0 H MET A 65 13.241 -3.663 1.831 1.00 0.80 H new ATOM 0 HA MET A 65 12.070 -1.213 2.873 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.690 -1.936 0.424 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.973 -0.351 0.638 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.876 -1.643 2.619 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.371 -0.526 1.363 1.00 1.22 H new ATOM 0 HE1 MET A 65 15.672 1.652 4.628 1.00 2.74 H new ATOM 0 HE2 MET A 65 16.017 -0.085 4.457 1.00 2.74 H new ATOM 0 HE3 MET A 65 16.510 1.050 3.178 1.00 2.74 H new ATOM 970 N ALA A 66 9.900 -1.339 1.758 1.00 0.52 N ATOM 971 CA ALA A 66 8.594 -1.375 1.134 1.00 0.43 C ATOM 972 C ALA A 66 8.390 -0.121 0.314 1.00 0.36 C ATOM 973 O ALA A 66 8.052 0.941 0.839 1.00 0.42 O ATOM 974 CB ALA A 66 7.500 -1.530 2.182 1.00 0.54 C ATOM 0 H ALA A 66 9.925 -0.859 2.657 1.00 0.52 H new ATOM 0 HA ALA A 66 8.538 -2.239 0.472 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.527 -1.555 1.691 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.652 -2.458 2.733 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.536 -0.688 2.873 1.00 0.54 H new ATOM 980 N THR A 67 8.617 -0.244 -0.973 1.00 0.30 N ATOM 981 CA THR A 67 8.603 0.905 -1.845 1.00 0.30 C ATOM 982 C THR A 67 7.334 0.934 -2.677 1.00 0.25 C ATOM 983 O THR A 67 7.162 0.139 -3.601 1.00 0.26 O ATOM 984 CB THR A 67 9.832 0.910 -2.762 1.00 0.36 C ATOM 985 OG1 THR A 67 10.903 0.185 -2.136 1.00 0.71 O ATOM 986 CG2 THR A 67 10.277 2.336 -3.018 1.00 0.66 C ATOM 0 H THR A 67 8.814 -1.130 -1.439 1.00 0.30 H new ATOM 0 HA THR A 67 8.632 1.798 -1.220 1.00 0.30 H new ATOM 0 HB THR A 67 9.572 0.436 -3.709 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.687 0.188 -2.724 1.00 0.71 H new ATOM 0 HG21 THR A 67 11.150 2.333 -3.670 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.469 2.889 -3.497 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.532 2.813 -2.072 1.00 0.66 H new ATOM 994 N LEU A 68 6.446 1.844 -2.324 1.00 0.24 N ATOM 995 CA LEU A 68 5.177 1.990 -3.003 1.00 0.23 C ATOM 996 C LEU A 68 5.419 2.509 -4.415 1.00 0.22 C ATOM 997 O LEU A 68 6.131 3.493 -4.611 1.00 0.34 O ATOM 998 CB LEU A 68 4.281 2.937 -2.188 1.00 0.27 C ATOM 999 CG LEU A 68 2.844 3.129 -2.679 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.788 4.193 -3.760 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.268 1.817 -3.186 1.00 1.09 C ATOM 0 H LEU A 68 6.586 2.502 -1.558 1.00 0.24 H new ATOM 0 HA LEU A 68 4.668 1.030 -3.085 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.242 2.568 -1.163 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.762 3.915 -2.157 1.00 0.27 H new ATOM 0 HG LEU A 68 2.237 3.463 -1.837 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.759 4.316 -4.097 1.00 1.18 H new ATOM 0 HD12 LEU A 68 3.154 5.138 -3.359 1.00 1.18 H new ATOM 0 HD13 LEU A 68 3.411 3.890 -4.601 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.246 1.977 -3.530 1.00 1.09 H new ATOM 0 HD22 LEU A 68 2.875 1.448 -4.012 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.269 1.084 -2.380 1.00 1.09 H new ATOM 1013 N VAL A 69 4.859 1.823 -5.395 1.00 0.21 N ATOM 1014 CA VAL A 69 5.038 2.206 -6.784 1.00 0.23 C ATOM 1015 C VAL A 69 3.829 2.978 -7.279 1.00 0.23 C ATOM 1016 O VAL A 69 3.941 4.118 -7.725 1.00 0.30 O ATOM 1017 CB VAL A 69 5.249 0.975 -7.684 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.615 1.396 -9.098 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.311 0.060 -7.094 1.00 0.98 C ATOM 0 H VAL A 69 4.276 0.998 -5.255 1.00 0.21 H new ATOM 0 HA VAL A 69 5.926 2.835 -6.836 1.00 0.23 H new ATOM 0 HB VAL A 69 4.312 0.420 -7.733 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.759 0.510 -9.716 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.812 2.003 -9.516 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.537 1.978 -9.077 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.447 -0.805 -7.743 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.253 0.602 -7.010 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.995 -0.274 -6.106 1.00 0.98 H new ATOM 1029 N THR A 70 2.671 2.351 -7.173 1.00 0.19 N ATOM 1030 CA THR A 70 1.433 2.944 -7.645 1.00 0.21 C ATOM 1031 C THR A 70 0.280 2.548 -6.741 1.00 0.22 C ATOM 1032 O THR A 70 0.248 1.433 -6.225 1.00 0.32 O ATOM 1033 CB THR A 70 1.114 2.519 -9.096 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.338 1.113 -9.264 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.959 3.293 -10.093 1.00 0.37 C ATOM 0 H THR A 70 2.562 1.424 -6.761 1.00 0.19 H new ATOM 0 HA THR A 70 1.563 4.026 -7.624 1.00 0.21 H new ATOM 0 HB THR A 70 0.064 2.743 -9.285 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.353 0.677 -8.386 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.712 2.972 -11.105 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.757 4.359 -9.991 1.00 0.37 H new ATOM 0 HG23 THR A 70 3.015 3.104 -9.900 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.645 3.468 -6.537 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.816 3.207 -5.721 1.00 0.20 C ATOM 1045 C VAL A 71 -3.052 3.810 -6.378 1.00 0.20 C ATOM 1046 O VAL A 71 -3.061 4.979 -6.764 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.645 3.758 -4.281 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.337 5.241 -4.287 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.882 3.490 -3.443 1.00 0.24 C ATOM 0 H VAL A 71 -0.607 4.409 -6.928 1.00 0.20 H new ATOM 0 HA VAL A 71 -1.939 2.127 -5.645 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.799 3.234 -3.836 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.224 5.593 -3.262 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.412 5.418 -4.836 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.153 5.780 -4.768 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.734 3.887 -2.439 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.744 3.975 -3.901 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -3.057 2.416 -3.386 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.078 2.998 -6.540 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.312 3.452 -7.145 1.00 0.27 C ATOM 1061 C ALA A 72 -6.400 3.558 -6.090 1.00 0.26 C ATOM 1062 O ALA A 72 -6.662 2.597 -5.361 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.737 2.506 -8.259 1.00 0.29 C ATOM 0 H ALA A 72 -4.080 2.017 -6.260 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.149 4.439 -7.579 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.667 2.862 -8.703 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -4.960 2.471 -9.023 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.889 1.507 -7.850 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.017 4.740 -5.966 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.143 4.943 -5.057 1.00 0.42 C ATOM 1071 C PRO A 73 -9.282 3.983 -5.374 1.00 0.40 C ATOM 1072 O PRO A 73 -9.933 4.088 -6.417 1.00 0.52 O ATOM 1073 CB PRO A 73 -8.561 6.396 -5.305 1.00 0.59 C ATOM 1074 CG PRO A 73 -7.351 7.042 -5.888 1.00 0.81 C ATOM 1075 CD PRO A 73 -6.665 5.972 -6.689 1.00 0.50 C ATOM 0 HA PRO A 73 -7.880 4.755 -4.016 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -9.409 6.453 -5.988 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -8.864 6.885 -4.379 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -7.624 7.888 -6.518 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -6.696 7.426 -5.105 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.019 5.950 -7.720 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -5.586 6.124 -6.726 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.484 3.026 -4.487 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.512 2.019 -4.657 1.00 0.42 C ATOM 1085 C GLN A 74 -11.627 2.255 -3.658 1.00 0.38 C ATOM 1086 O GLN A 74 -11.576 3.196 -2.860 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.960 0.604 -4.497 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.612 0.246 -3.070 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.454 -1.239 -2.867 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.071 -2.045 -3.555 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.638 -1.615 -1.908 1.00 0.47 N ATOM 0 H GLN A 74 -8.940 2.926 -3.630 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.898 2.106 -5.673 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.695 -0.108 -4.872 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -9.069 0.499 -5.116 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.686 0.748 -2.789 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.391 0.619 -2.405 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -8.142 -0.915 -1.357 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.501 -2.607 -1.715 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.631 1.412 -3.715 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.827 1.595 -2.921 1.00 0.54 C ATOM 1102 C VAL A 75 -14.237 0.269 -2.312 1.00 0.60 C ATOM 1103 O VAL A 75 -14.859 -0.558 -2.978 1.00 0.78 O ATOM 1104 CB VAL A 75 -14.985 2.197 -3.755 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -14.738 3.674 -4.018 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.151 1.457 -5.078 1.00 1.64 C ATOM 0 H VAL A 75 -12.644 0.583 -4.309 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.604 2.306 -2.125 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.904 2.085 -3.179 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.561 4.082 -4.605 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.671 4.206 -3.069 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -13.805 3.794 -4.569 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -15.971 1.901 -5.643 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.230 1.533 -5.655 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.371 0.408 -4.883 1.00 1.64 H new ATOM 1116 N GLN A 76 -13.845 0.060 -1.050 1.00 0.66 N ATOM 1117 CA GLN A 76 -14.057 -1.213 -0.358 1.00 0.85 C ATOM 1118 C GLN A 76 -13.612 -2.376 -1.250 1.00 1.30 C ATOM 1119 O GLN A 76 -12.563 -2.283 -1.884 1.00 2.03 O ATOM 1120 CB GLN A 76 -15.509 -1.358 0.183 1.00 1.00 C ATOM 1121 CG GLN A 76 -16.633 -1.053 -0.805 1.00 1.47 C ATOM 1122 CD GLN A 76 -17.191 -2.293 -1.474 1.00 2.02 C ATOM 1123 OE1 GLN A 76 -17.314 -3.369 -0.714 1.00 2.57 O flip ATOM 1124 NE2 GLN A 76 -17.555 -2.270 -2.649 1.00 2.35 N flip ATOM 0 H GLN A 76 -13.374 0.766 -0.483 1.00 0.66 H new ATOM 0 HA GLN A 76 -13.430 -1.234 0.533 1.00 0.85 H new ATOM 0 HB2 GLN A 76 -15.639 -2.378 0.545 1.00 1.00 H new ATOM 0 HB3 GLN A 76 -15.621 -0.698 1.043 1.00 1.00 H new ATOM 0 HG2 GLN A 76 -17.438 -0.537 -0.282 1.00 1.47 H new ATOM 0 HG3 GLN A 76 -16.261 -0.371 -1.570 1.00 1.47 H new ATOM 0 HE21 GLN A 76 -17.443 -1.420 -3.201 1.00 2.35 H new ATOM 0 HE22 GLN A 76 -17.969 -3.101 -3.071 1.00 2.35 H new ATOM 1133 N THR A 77 -14.367 -3.460 -1.300 1.00 1.64 N ATOM 1134 CA THR A 77 -13.979 -4.603 -2.124 1.00 2.31 C ATOM 1135 C THR A 77 -14.250 -4.343 -3.606 1.00 2.48 C ATOM 1136 O THR A 77 -13.778 -5.089 -4.467 1.00 2.97 O ATOM 1137 CB THR A 77 -14.701 -5.892 -1.686 1.00 2.81 C ATOM 1138 OG1 THR A 77 -16.120 -5.706 -1.733 1.00 2.97 O ATOM 1139 CG2 THR A 77 -14.282 -6.293 -0.280 1.00 3.72 C ATOM 0 H THR A 77 -15.242 -3.577 -0.789 1.00 1.64 H new ATOM 0 HA THR A 77 -12.907 -4.739 -1.981 1.00 2.31 H new ATOM 0 HB THR A 77 -14.421 -6.689 -2.375 1.00 2.81 H new ATOM 0 HG1 THR A 77 -16.365 -4.923 -1.197 1.00 2.97 H new ATOM 0 HG21 THR A 77 -14.804 -7.205 0.009 1.00 3.72 H new ATOM 0 HG22 THR A 77 -13.206 -6.467 -0.257 1.00 3.72 H new ATOM 0 HG23 THR A 77 -14.535 -5.494 0.417 1.00 3.72 H new ATOM 1147 N ALA A 78 -15.000 -3.273 -3.873 1.00 2.40 N ATOM 1148 CA ALA A 78 -15.373 -2.855 -5.228 1.00 2.70 C ATOM 1149 C ALA A 78 -16.247 -3.898 -5.931 1.00 3.29 C ATOM 1150 O ALA A 78 -17.463 -3.719 -6.063 1.00 3.65 O ATOM 1151 CB ALA A 78 -14.138 -2.526 -6.063 1.00 2.50 C ATOM 0 H ALA A 78 -15.371 -2.663 -3.145 1.00 2.40 H new ATOM 0 HA ALA A 78 -15.969 -1.948 -5.129 1.00 2.70 H new ATOM 0 HB1 ALA A 78 -14.446 -2.219 -7.063 1.00 2.50 H new ATOM 0 HB2 ALA A 78 -13.584 -1.716 -5.589 1.00 2.50 H new ATOM 0 HB3 ALA A 78 -13.501 -3.408 -6.134 1.00 2.50 H new ATOM 1157 N GLY A 79 -15.628 -4.987 -6.354 1.00 3.82 N ATOM 1158 CA GLY A 79 -16.326 -6.012 -7.102 1.00 4.60 C ATOM 1159 C GLY A 79 -15.613 -6.314 -8.400 1.00 4.97 C ATOM 1160 O GLY A 79 -14.857 -7.280 -8.491 1.00 5.36 O ATOM 0 H GLY A 79 -14.640 -5.182 -6.190 1.00 3.82 H new ATOM 0 HA2 GLY A 79 -16.398 -6.920 -6.503 1.00 4.60 H new ATOM 0 HA3 GLY A 79 -17.345 -5.686 -7.310 1.00 4.60 H new ATOM 1164 N ALA A 80 -15.848 -5.481 -9.399 1.00 5.28 N ATOM 1165 CA ALA A 80 -15.141 -5.588 -10.663 1.00 6.03 C ATOM 1166 C ALA A 80 -13.864 -4.762 -10.606 1.00 6.50 C ATOM 1167 O ALA A 80 -13.871 -3.636 -10.104 1.00 6.57 O ATOM 1168 CB ALA A 80 -16.028 -5.130 -11.813 1.00 6.59 C ATOM 0 H ALA A 80 -16.526 -4.720 -9.358 1.00 5.28 H new ATOM 0 HA ALA A 80 -14.879 -6.632 -10.837 1.00 6.03 H new ATOM 0 HB1 ALA A 80 -15.481 -5.217 -12.752 1.00 6.59 H new ATOM 0 HB2 ALA A 80 -16.921 -5.753 -11.854 1.00 6.59 H new ATOM 0 HB3 ALA A 80 -16.318 -4.091 -11.657 1.00 6.59 H new ATOM 1174 N LYS A 81 -12.770 -5.319 -11.101 1.00 7.15 N ATOM 1175 CA LYS A 81 -11.483 -4.641 -11.046 1.00 7.96 C ATOM 1176 C LYS A 81 -11.114 -4.109 -12.421 1.00 8.81 C ATOM 1177 O LYS A 81 -10.802 -4.884 -13.327 1.00 9.15 O ATOM 1178 CB LYS A 81 -10.382 -5.581 -10.532 1.00 8.47 C ATOM 1179 CG LYS A 81 -10.445 -5.867 -9.035 1.00 8.98 C ATOM 1180 CD LYS A 81 -11.619 -6.758 -8.663 1.00 9.63 C ATOM 1181 CE LYS A 81 -11.462 -8.163 -9.232 1.00 10.22 C ATOM 1182 NZ LYS A 81 -12.626 -9.028 -8.907 1.00 10.72 N ATOM 0 H LYS A 81 -12.747 -6.237 -11.545 1.00 7.15 H new ATOM 0 HA LYS A 81 -11.569 -3.807 -10.349 1.00 7.96 H new ATOM 0 HB2 LYS A 81 -10.446 -6.525 -11.073 1.00 8.47 H new ATOM 0 HB3 LYS A 81 -9.411 -5.145 -10.766 1.00 8.47 H new ATOM 0 HG2 LYS A 81 -9.517 -6.344 -8.720 1.00 8.98 H new ATOM 0 HG3 LYS A 81 -10.521 -4.925 -8.491 1.00 8.98 H new ATOM 0 HD2 LYS A 81 -11.705 -6.812 -7.578 1.00 9.63 H new ATOM 0 HD3 LYS A 81 -12.544 -6.316 -9.035 1.00 9.63 H new ATOM 0 HE2 LYS A 81 -11.344 -8.105 -10.314 1.00 10.22 H new ATOM 0 HE3 LYS A 81 -10.553 -8.615 -8.836 1.00 10.22 H new ATOM 0 HZ1 LYS A 81 -12.809 -9.676 -9.700 1.00 10.72 H new ATOM 0 HZ2 LYS A 81 -12.420 -9.579 -8.049 1.00 10.72 H new ATOM 0 HZ3 LYS A 81 -13.465 -8.435 -8.744 1.00 10.72 H new ATOM 1196 N PRO A 82 -11.167 -2.786 -12.602 1.00 9.38 N ATOM 1197 CA PRO A 82 -10.841 -2.141 -13.856 1.00 10.43 C ATOM 1198 C PRO A 82 -9.382 -1.701 -13.912 1.00 11.34 C ATOM 1199 O PRO A 82 -9.104 -0.513 -13.644 1.00 11.77 O ATOM 1200 CB PRO A 82 -11.776 -0.927 -13.866 1.00 10.82 C ATOM 1201 CG PRO A 82 -12.207 -0.713 -12.439 1.00 10.08 C ATOM 1202 CD PRO A 82 -11.570 -1.798 -11.603 1.00 9.29 C ATOM 1203 OXT PRO A 82 -8.517 -2.548 -14.216 1.00 11.76 O ATOM 0 HA PRO A 82 -10.967 -2.802 -14.713 1.00 10.43 H new ATOM 0 HB2 PRO A 82 -11.265 -0.046 -14.254 1.00 10.82 H new ATOM 0 HB3 PRO A 82 -12.637 -1.105 -14.510 1.00 10.82 H new ATOM 0 HG2 PRO A 82 -11.898 0.272 -12.089 1.00 10.08 H new ATOM 0 HG3 PRO A 82 -13.293 -0.754 -12.357 1.00 10.08 H new ATOM 0 HD2 PRO A 82 -10.716 -1.424 -11.038 1.00 9.29 H new ATOM 0 HD3 PRO A 82 -12.272 -2.216 -10.881 1.00 9.29 H new TER 1211 PRO A 82