USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=12 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 180:sc= 0.902 USER MOD Set 1.2: A 70 THR OG1 : rot 53:sc= 1.04 USER MOD Set 2.1: A 33 MET CE :methyl 171:sc= 0 (180deg=-0.034) USER MOD Set 2.2: A 35 MET CE :methyl 159:sc= -0.29 (180deg=-0.998) USER MOD Single : A 4 HIS : no HD1:sc= -0.102 K(o=-0.1,f=-1) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.43 F(o=-4.7!,f=-1.4) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 115:sc= 2.18 USER MOD Single : A 22 HIS : no HE2:sc= -1.27 K(o=-1.3,f=-7!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.0246 X(o=0.025,f=-0.26) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN :FLIP amide:sc= -0.517! C(o=-3.8!,f=-0.52!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) 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= -2.11! C(o=-2.1!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.327 -7.300 -6.603 1.00 0.70 N ATOM 11 CA PRO A 2 9.985 -7.815 -6.915 1.00 0.54 C ATOM 12 C PRO A 2 8.861 -6.878 -6.482 1.00 0.42 C ATOM 13 O PRO A 2 8.888 -6.307 -5.386 1.00 0.41 O ATOM 14 CB PRO A 2 9.913 -9.125 -6.125 1.00 0.73 C ATOM 15 CG PRO A 2 11.331 -9.529 -5.937 1.00 0.95 C ATOM 16 CD PRO A 2 12.092 -8.248 -5.776 1.00 0.85 C ATOM 0 HA PRO A 2 9.848 -7.931 -7.990 1.00 0.54 H new ATOM 0 HB2 PRO A 2 9.411 -8.983 -5.168 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.353 -9.886 -6.669 1.00 0.73 H new ATOM 0 HG2 PRO A 2 11.445 -10.166 -5.060 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.695 -10.097 -6.793 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.133 -7.932 -4.734 1.00 0.85 H new ATOM 0 HD3 PRO A 2 13.121 -8.344 -6.121 1.00 0.85 H new ATOM 24 N GLU A 3 7.873 -6.739 -7.353 1.00 0.42 N ATOM 25 CA GLU A 3 6.727 -5.877 -7.103 1.00 0.34 C ATOM 26 C GLU A 3 5.533 -6.712 -6.657 1.00 0.32 C ATOM 27 O GLU A 3 5.104 -7.623 -7.365 1.00 0.45 O ATOM 28 CB GLU A 3 6.378 -5.091 -8.369 1.00 0.40 C ATOM 29 CG GLU A 3 5.315 -4.023 -8.166 1.00 0.46 C ATOM 30 CD GLU A 3 5.044 -3.234 -9.429 1.00 0.75 C ATOM 31 OE1 GLU A 3 5.917 -2.434 -9.830 1.00 1.13 O ATOM 32 OE2 GLU A 3 3.956 -3.402 -10.018 1.00 1.02 O ATOM 0 H GLU A 3 7.843 -7.220 -8.252 1.00 0.42 H new ATOM 0 HA GLU A 3 6.979 -5.173 -6.310 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.283 -4.619 -8.751 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.035 -5.788 -9.133 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.391 -4.493 -7.829 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.633 -3.342 -7.376 1.00 0.46 H new ATOM 39 N HIS A 4 5.011 -6.409 -5.481 1.00 0.26 N ATOM 40 CA HIS A 4 3.878 -7.138 -4.934 1.00 0.28 C ATOM 41 C HIS A 4 2.709 -6.184 -4.752 1.00 0.27 C ATOM 42 O HIS A 4 2.907 -5.022 -4.408 1.00 0.36 O ATOM 43 CB HIS A 4 4.236 -7.769 -3.584 1.00 0.33 C ATOM 44 CG HIS A 4 5.520 -8.548 -3.582 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.637 -9.822 -4.095 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.747 -8.224 -3.108 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.876 -10.247 -3.935 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.569 -9.298 -3.337 1.00 0.54 N ATOM 0 H HIS A 4 5.356 -5.658 -4.883 1.00 0.26 H new ATOM 0 HA HIS A 4 3.608 -7.934 -5.627 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.303 -6.980 -2.835 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.424 -8.430 -3.279 1.00 0.33 H new ATOM 0 HD2 HIS A 4 7.026 -7.293 -2.637 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.258 -11.209 -4.242 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.556 -9.353 -3.086 1.00 0.54 H new ATOM 57 N ARG A 5 1.501 -6.660 -4.992 1.00 0.30 N ATOM 58 CA ARG A 5 0.319 -5.833 -4.801 1.00 0.33 C ATOM 59 C ARG A 5 -0.285 -6.069 -3.430 1.00 0.23 C ATOM 60 O ARG A 5 -0.061 -7.113 -2.813 1.00 0.32 O ATOM 61 CB ARG A 5 -0.732 -6.110 -5.876 1.00 0.49 C ATOM 62 CG ARG A 5 -0.345 -5.585 -7.246 1.00 0.85 C ATOM 63 CD ARG A 5 -1.461 -5.791 -8.254 1.00 0.80 C ATOM 64 NE ARG A 5 -1.142 -5.198 -9.551 1.00 1.37 N ATOM 65 CZ ARG A 5 -2.033 -5.012 -10.526 1.00 1.81 C ATOM 66 NH1 ARG A 5 -3.301 -5.381 -10.359 1.00 2.17 N ATOM 67 NH2 ARG A 5 -1.653 -4.454 -11.667 1.00 2.51 N ATOM 0 H ARG A 5 1.311 -7.608 -5.317 1.00 0.30 H new ATOM 0 HA ARG A 5 0.633 -4.792 -4.881 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.900 -7.185 -5.941 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.677 -5.657 -5.575 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.107 -4.524 -7.177 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.556 -6.092 -7.590 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.645 -6.858 -8.378 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -2.382 -5.351 -7.871 1.00 0.80 H new ATOM 0 HE ARG A 5 -0.179 -4.909 -9.721 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -3.596 -5.809 -9.481 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -3.977 -5.236 -11.109 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -0.682 -4.169 -11.797 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -2.331 -4.310 -12.415 1.00 2.51 H new ATOM 81 N ALA A 6 -1.039 -5.091 -2.956 1.00 0.18 N ATOM 82 CA ALA A 6 -1.736 -5.209 -1.691 1.00 0.24 C ATOM 83 C ALA A 6 -2.881 -4.218 -1.610 1.00 0.21 C ATOM 84 O ALA A 6 -2.859 -3.168 -2.255 1.00 0.23 O ATOM 85 CB ALA A 6 -0.775 -4.981 -0.540 1.00 0.41 C ATOM 0 H ALA A 6 -1.183 -4.201 -3.434 1.00 0.18 H new ATOM 0 HA ALA A 6 -2.145 -6.217 -1.622 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -1.311 -5.072 0.405 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.022 -5.724 -0.579 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.344 -3.983 -0.618 1.00 0.41 H new ATOM 91 N VAL A 7 -3.891 -4.563 -0.837 1.00 0.19 N ATOM 92 CA VAL A 7 -4.977 -3.647 -0.554 1.00 0.16 C ATOM 93 C VAL A 7 -5.098 -3.432 0.951 1.00 0.16 C ATOM 94 O VAL A 7 -4.809 -4.336 1.742 1.00 0.20 O ATOM 95 CB VAL A 7 -6.319 -4.153 -1.125 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.271 -4.213 -2.644 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.672 -5.513 -0.553 1.00 0.24 C ATOM 0 H VAL A 7 -3.982 -5.476 -0.392 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.747 -2.700 -1.042 1.00 0.16 H new ATOM 0 HB VAL A 7 -7.096 -3.446 -0.832 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.227 -4.572 -3.024 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.073 -3.217 -3.041 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.478 -4.892 -2.956 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.622 -5.848 -0.971 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.891 -6.229 -0.808 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.758 -5.441 0.531 1.00 0.24 H new ATOM 107 N GLY A 8 -5.480 -2.228 1.347 1.00 0.19 N ATOM 108 CA GLY A 8 -5.617 -1.928 2.756 1.00 0.23 C ATOM 109 C GLY A 8 -6.122 -0.524 2.995 1.00 0.20 C ATOM 110 O GLY A 8 -6.387 0.212 2.046 1.00 0.28 O ATOM 0 H GLY A 8 -5.697 -1.454 0.719 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.303 -2.641 3.212 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.652 -2.054 3.248 1.00 0.23 H new ATOM 114 N ARG A 9 -6.243 -0.146 4.261 1.00 0.19 N ATOM 115 CA ARG A 9 -6.764 1.163 4.619 1.00 0.19 C ATOM 116 C ARG A 9 -5.641 2.056 5.120 1.00 0.19 C ATOM 117 O ARG A 9 -4.757 1.613 5.857 1.00 0.24 O ATOM 118 CB ARG A 9 -7.854 1.044 5.683 1.00 0.25 C ATOM 119 CG ARG A 9 -8.567 2.358 5.962 1.00 0.49 C ATOM 120 CD ARG A 9 -9.609 2.214 7.056 1.00 0.63 C ATOM 121 NE ARG A 9 -9.009 1.951 8.363 1.00 1.52 N ATOM 122 CZ ARG A 9 -9.411 0.984 9.185 1.00 2.08 C ATOM 123 NH1 ARG A 9 -10.374 0.146 8.816 1.00 2.10 N ATOM 124 NH2 ARG A 9 -8.842 0.849 10.374 1.00 3.19 N ATOM 0 H ARG A 9 -5.986 -0.730 5.057 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.203 1.610 3.727 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.586 0.302 5.363 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.411 0.675 6.608 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.837 3.113 6.253 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.045 2.713 5.049 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.205 3.125 7.109 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -10.290 1.402 6.801 1.00 0.63 H new ATOM 0 HE ARG A 9 -8.236 2.544 8.663 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -10.809 0.242 7.899 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -10.678 -0.593 9.450 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -8.097 1.485 10.658 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -9.149 0.109 11.005 1.00 3.19 H new ATOM 138 N ILE A 10 -5.687 3.310 4.714 1.00 0.17 N ATOM 139 CA ILE A 10 -4.665 4.274 5.074 1.00 0.18 C ATOM 140 C ILE A 10 -4.772 4.654 6.543 1.00 0.19 C ATOM 141 O ILE A 10 -5.860 4.938 7.048 1.00 0.22 O ATOM 142 CB ILE A 10 -4.774 5.559 4.229 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.864 5.223 2.739 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.590 6.476 4.499 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.743 4.346 2.239 1.00 0.23 C ATOM 0 H ILE A 10 -6.431 3.688 4.128 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.703 3.798 4.881 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.687 6.080 4.516 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.814 4.726 2.546 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.868 6.151 2.167 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.683 7.378 3.894 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.573 6.747 5.555 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.665 5.961 4.242 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.879 4.153 1.175 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.789 4.849 2.398 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.750 3.401 2.782 1.00 0.23 H new ATOM 157 N GLN A 11 -3.638 4.654 7.221 1.00 0.21 N ATOM 158 CA GLN A 11 -3.579 5.068 8.608 1.00 0.26 C ATOM 159 C GLN A 11 -3.313 6.563 8.690 1.00 0.26 C ATOM 160 O GLN A 11 -3.933 7.273 9.477 1.00 0.32 O ATOM 161 CB GLN A 11 -2.484 4.295 9.343 1.00 0.34 C ATOM 162 CG GLN A 11 -2.771 2.811 9.471 1.00 0.62 C ATOM 163 CD GLN A 11 -3.981 2.531 10.336 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.659 1.432 10.067 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -4.302 3.295 11.246 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.741 4.369 6.828 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.536 4.852 9.084 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -1.539 4.430 8.816 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -2.357 4.719 10.339 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -2.931 2.388 8.479 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -1.901 2.310 9.895 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.753 4.136 11.424 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.117 3.087 11.822 1.00 0.52 H new ATOM 174 N SER A 12 -2.397 7.031 7.852 1.00 0.24 N ATOM 175 CA SER A 12 -2.053 8.442 7.797 1.00 0.26 C ATOM 176 C SER A 12 -1.108 8.696 6.635 1.00 0.24 C ATOM 177 O SER A 12 -0.458 7.771 6.143 1.00 0.31 O ATOM 178 CB SER A 12 -1.394 8.888 9.103 1.00 0.33 C ATOM 179 OG SER A 12 -1.293 10.302 9.177 1.00 0.75 O ATOM 0 H SER A 12 -1.877 6.447 7.197 1.00 0.24 H new ATOM 0 HA SER A 12 -2.968 9.016 7.655 1.00 0.26 H new ATOM 0 HB2 SER A 12 -1.973 8.519 9.949 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.400 8.446 9.180 1.00 0.33 H new ATOM 0 HG SER A 12 -0.869 10.556 10.023 1.00 0.75 H new ATOM 185 N ILE A 13 -1.031 9.946 6.208 1.00 0.28 N ATOM 186 CA ILE A 13 -0.144 10.336 5.124 1.00 0.30 C ATOM 187 C ILE A 13 1.012 11.162 5.660 1.00 0.36 C ATOM 188 O ILE A 13 0.817 12.071 6.469 1.00 0.44 O ATOM 189 CB ILE A 13 -0.890 11.148 4.044 1.00 0.41 C ATOM 190 CG1 ILE A 13 -1.976 10.294 3.407 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.074 11.659 2.979 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.832 11.049 2.417 1.00 0.77 C ATOM 0 H ILE A 13 -1.577 10.714 6.599 1.00 0.28 H new ATOM 0 HA ILE A 13 0.235 9.421 4.669 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.351 12.012 4.523 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.512 9.447 2.902 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.614 9.887 4.191 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.478 12.228 2.231 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.822 12.301 3.443 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.568 10.814 2.500 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.585 10.379 2.002 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.324 11.880 2.921 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -2.205 11.433 1.612 1.00 0.77 H new ATOM 204 N GLY A 14 2.208 10.820 5.223 1.00 0.44 N ATOM 205 CA GLY A 14 3.384 11.578 5.590 1.00 0.60 C ATOM 206 C GLY A 14 3.749 12.597 4.535 1.00 0.77 C ATOM 207 O GLY A 14 2.875 13.205 3.919 1.00 1.06 O ATOM 0 H GLY A 14 2.389 10.022 4.614 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.208 12.085 6.539 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.222 10.897 5.743 1.00 0.60 H new ATOM 211 N GLU A 15 5.038 12.771 4.319 1.00 0.88 N ATOM 212 CA GLU A 15 5.528 13.711 3.320 1.00 1.05 C ATOM 213 C GLU A 15 6.222 12.942 2.202 1.00 0.84 C ATOM 214 O GLU A 15 6.196 13.346 1.038 1.00 1.00 O ATOM 215 CB GLU A 15 6.512 14.710 3.940 1.00 1.34 C ATOM 216 CG GLU A 15 6.033 15.338 5.244 1.00 1.90 C ATOM 217 CD GLU A 15 4.698 16.043 5.125 1.00 2.12 C ATOM 218 OE1 GLU A 15 4.618 17.040 4.378 1.00 2.51 O ATOM 219 OE2 GLU A 15 3.714 15.587 5.748 1.00 2.50 O ATOM 0 H GLU A 15 5.771 12.273 4.823 1.00 0.88 H new ATOM 0 HA GLU A 15 4.679 14.267 2.922 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.460 14.203 4.122 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.708 15.504 3.219 1.00 1.34 H new ATOM 0 HG2 GLU A 15 5.957 14.561 6.005 1.00 1.90 H new ATOM 0 HG3 GLU A 15 6.781 16.051 5.590 1.00 1.90 H new ATOM 226 N ARG A 16 6.849 11.829 2.575 1.00 0.60 N ATOM 227 CA ARG A 16 7.545 10.975 1.618 1.00 0.53 C ATOM 228 C ARG A 16 7.272 9.505 1.893 1.00 0.38 C ATOM 229 O ARG A 16 7.845 8.627 1.250 1.00 0.41 O ATOM 230 CB ARG A 16 9.057 11.248 1.616 1.00 0.67 C ATOM 231 CG ARG A 16 9.636 11.680 2.962 1.00 0.91 C ATOM 232 CD ARG A 16 9.625 10.559 3.989 1.00 1.39 C ATOM 233 NE ARG A 16 10.165 11.000 5.275 1.00 2.20 N ATOM 234 CZ ARG A 16 9.987 10.353 6.431 1.00 2.95 C ATOM 235 NH1 ARG A 16 9.269 9.242 6.476 1.00 3.02 N ATOM 236 NH2 ARG A 16 10.523 10.828 7.543 1.00 3.93 N ATOM 0 H ARG A 16 6.889 11.497 3.539 1.00 0.60 H new ATOM 0 HA ARG A 16 7.157 11.217 0.628 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.574 10.346 1.288 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.270 12.023 0.880 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.659 12.027 2.819 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.064 12.525 3.345 1.00 0.91 H new ATOM 0 HD2 ARG A 16 8.605 10.201 4.126 1.00 1.39 H new ATOM 0 HD3 ARG A 16 10.211 9.718 3.617 1.00 1.39 H new ATOM 0 HE ARG A 16 10.714 11.859 5.291 1.00 2.20 H new ATOM 0 HH11 ARG A 16 8.846 8.873 5.624 1.00 3.02 H new ATOM 0 HH12 ARG A 16 9.138 8.755 7.363 1.00 3.02 H new ATOM 0 HH21 ARG A 16 11.072 11.687 7.518 1.00 3.93 H new ATOM 0 HH22 ARG A 16 10.388 10.335 8.426 1.00 3.93 H new ATOM 250 N SER A 17 6.427 9.241 2.870 1.00 0.33 N ATOM 251 CA SER A 17 5.960 7.895 3.132 1.00 0.37 C ATOM 252 C SER A 17 4.639 7.958 3.880 1.00 0.39 C ATOM 253 O SER A 17 4.307 8.993 4.451 1.00 0.54 O ATOM 254 CB SER A 17 7.005 7.097 3.914 1.00 0.47 C ATOM 255 OG SER A 17 7.498 7.830 5.020 1.00 0.94 O ATOM 0 H SER A 17 6.047 9.948 3.500 1.00 0.33 H new ATOM 0 HA SER A 17 5.803 7.378 2.185 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.565 6.163 4.263 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.831 6.833 3.254 1.00 0.47 H new ATOM 0 HG SER A 17 7.236 7.383 5.852 1.00 0.94 H new ATOM 261 N LEU A 18 3.881 6.879 3.868 1.00 0.35 N ATOM 262 CA LEU A 18 2.603 6.859 4.568 1.00 0.35 C ATOM 263 C LEU A 18 2.259 5.464 5.060 1.00 0.26 C ATOM 264 O LEU A 18 2.679 4.464 4.477 1.00 0.30 O ATOM 265 CB LEU A 18 1.493 7.437 3.684 1.00 0.46 C ATOM 266 CG LEU A 18 1.530 7.016 2.217 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.583 5.853 1.957 1.00 1.03 C ATOM 268 CD2 LEU A 18 1.204 8.205 1.325 1.00 0.78 C ATOM 0 H LEU A 18 4.120 6.011 3.388 1.00 0.35 H new ATOM 0 HA LEU A 18 2.692 7.493 5.450 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.530 7.144 4.103 1.00 0.46 H new ATOM 0 HB3 LEU A 18 1.544 8.525 3.732 1.00 0.46 H new ATOM 0 HG LEU A 18 2.537 6.673 1.978 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.630 5.574 0.904 1.00 1.03 H new ATOM 0 HD12 LEU A 18 0.875 5.001 2.571 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.435 6.150 2.209 1.00 1.03 H new ATOM 0 HD21 LEU A 18 1.233 7.895 0.280 1.00 0.78 H new ATOM 0 HD22 LEU A 18 0.208 8.578 1.565 1.00 0.78 H new ATOM 0 HD23 LEU A 18 1.937 8.995 1.489 1.00 0.78 H new ATOM 280 N ILE A 19 1.505 5.412 6.144 1.00 0.20 N ATOM 281 CA ILE A 19 1.222 4.160 6.823 1.00 0.19 C ATOM 282 C ILE A 19 -0.077 3.548 6.311 1.00 0.17 C ATOM 283 O ILE A 19 -1.106 4.224 6.246 1.00 0.19 O ATOM 284 CB ILE A 19 1.110 4.372 8.346 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.273 5.227 8.856 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.087 3.031 9.061 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.234 5.492 10.346 1.00 0.56 C ATOM 0 H ILE A 19 1.075 6.230 6.576 1.00 0.20 H new ATOM 0 HA ILE A 19 2.049 3.482 6.614 1.00 0.19 H new ATOM 0 HB ILE A 19 0.179 4.898 8.556 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.211 4.730 8.610 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.269 6.180 8.327 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.008 3.193 10.136 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.231 2.450 8.718 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.006 2.487 8.843 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.091 6.104 10.629 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.313 6.018 10.598 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.270 4.545 10.885 1.00 0.56 H new ATOM 299 N ILE A 20 -0.025 2.272 5.950 1.00 0.15 N ATOM 300 CA ILE A 20 -1.191 1.579 5.420 1.00 0.15 C ATOM 301 C ILE A 20 -1.422 0.249 6.138 1.00 0.15 C ATOM 302 O ILE A 20 -0.504 -0.565 6.284 1.00 0.16 O ATOM 303 CB ILE A 20 -1.044 1.308 3.905 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.830 2.620 3.144 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.272 0.582 3.369 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.533 2.430 1.671 1.00 0.21 C ATOM 0 H ILE A 20 0.814 1.696 6.015 1.00 0.15 H new ATOM 0 HA ILE A 20 -2.047 2.233 5.588 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.172 0.672 3.754 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.721 3.239 3.249 1.00 0.20 H new ATOM 0 HG13 ILE A 20 -0.006 3.166 3.604 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.150 0.400 2.301 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.388 -0.369 3.888 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.158 1.195 3.534 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.394 3.403 1.200 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.375 1.838 1.556 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.366 1.913 1.196 1.00 0.21 H new ATOM 318 N ALA A 21 -2.651 0.039 6.586 1.00 0.17 N ATOM 319 CA ALA A 21 -3.045 -1.240 7.155 1.00 0.18 C ATOM 320 C ALA A 21 -3.493 -2.181 6.050 1.00 0.17 C ATOM 321 O ALA A 21 -4.652 -2.162 5.630 1.00 0.20 O ATOM 322 CB ALA A 21 -4.155 -1.072 8.171 1.00 0.22 C ATOM 0 H ALA A 21 -3.393 0.739 6.566 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.181 -1.664 7.666 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.427 -2.046 8.578 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.814 -0.424 8.978 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.024 -0.625 7.689 1.00 0.22 H new ATOM 328 N HIS A 22 -2.565 -2.985 5.570 1.00 0.17 N ATOM 329 CA HIS A 22 -2.830 -3.876 4.451 1.00 0.19 C ATOM 330 C HIS A 22 -3.298 -5.239 4.947 1.00 0.21 C ATOM 331 O HIS A 22 -2.985 -5.641 6.070 1.00 0.21 O ATOM 332 CB HIS A 22 -1.572 -4.037 3.590 1.00 0.22 C ATOM 333 CG HIS A 22 -0.382 -4.541 4.349 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.263 -5.841 4.796 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.740 -3.903 4.752 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.880 -5.979 5.436 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.510 -4.819 5.424 1.00 0.27 N ATOM 0 H HIS A 22 -1.615 -3.042 5.938 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.622 -3.436 3.845 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.788 -4.725 2.772 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.324 -3.075 3.141 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.952 -6.579 4.653 1.00 0.24 H new ATOM 0 HD2 HIS A 22 0.985 -2.866 4.578 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.241 -6.888 5.894 1.00 0.27 H new ATOM 346 N GLU A 23 -4.032 -5.945 4.100 1.00 0.26 N ATOM 347 CA GLU A 23 -4.504 -7.292 4.418 1.00 0.31 C ATOM 348 C GLU A 23 -3.347 -8.297 4.445 1.00 0.33 C ATOM 349 O GLU A 23 -2.167 -7.913 4.419 1.00 0.32 O ATOM 350 CB GLU A 23 -5.554 -7.744 3.401 1.00 0.42 C ATOM 351 CG GLU A 23 -4.997 -8.042 2.019 1.00 1.27 C ATOM 352 CD GLU A 23 -5.948 -8.879 1.188 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.002 -8.359 0.772 1.00 2.23 O ATOM 354 OE2 GLU A 23 -5.664 -10.072 0.975 1.00 3.05 O ATOM 0 H GLU A 23 -4.317 -5.608 3.180 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.953 -7.258 5.410 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -6.050 -8.637 3.781 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -6.316 -6.969 3.314 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -4.793 -7.105 1.501 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -4.046 -8.565 2.117 1.00 1.27 H new ATOM 361 N ALA A 24 -3.692 -9.582 4.498 1.00 0.41 N ATOM 362 CA ALA A 24 -2.703 -10.653 4.520 1.00 0.49 C ATOM 363 C ALA A 24 -2.100 -10.882 3.151 1.00 0.67 C ATOM 364 O ALA A 24 -2.414 -11.868 2.496 1.00 1.50 O ATOM 365 CB ALA A 24 -3.315 -11.945 4.999 1.00 0.56 C ATOM 0 H ALA A 24 -4.659 -9.907 4.527 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.918 -10.340 5.209 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.556 -12.727 5.006 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.706 -11.810 6.007 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -4.126 -12.233 4.331 1.00 0.56 H new ATOM 371 N ILE A 25 -1.256 -9.955 2.739 1.00 0.48 N ATOM 372 CA ILE A 25 -0.520 -10.031 1.485 1.00 0.48 C ATOM 373 C ILE A 25 0.149 -11.391 1.287 1.00 0.58 C ATOM 374 O ILE A 25 1.191 -11.667 1.881 1.00 0.63 O ATOM 375 CB ILE A 25 0.586 -8.968 1.448 1.00 0.41 C ATOM 376 CG1 ILE A 25 0.031 -7.592 1.798 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.233 -8.945 0.076 1.00 0.47 C ATOM 378 CD1 ILE A 25 1.100 -6.523 1.871 1.00 0.58 C ATOM 0 H ILE A 25 -1.057 -9.110 3.275 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.251 -9.869 0.693 1.00 0.48 H new ATOM 0 HB ILE A 25 1.339 -9.225 2.193 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.711 -7.305 1.053 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.485 -7.648 2.756 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.017 -8.188 0.056 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.666 -9.922 -0.139 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.481 -8.708 -0.677 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.642 -5.567 2.124 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.829 -6.789 2.636 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.600 -6.442 0.906 1.00 0.58 H new ATOM 390 N PRO A 26 -0.429 -12.251 0.443 1.00 0.66 N ATOM 391 CA PRO A 26 0.152 -13.554 0.117 1.00 0.77 C ATOM 392 C PRO A 26 1.365 -13.409 -0.793 1.00 0.80 C ATOM 393 O PRO A 26 2.191 -14.315 -0.906 1.00 0.96 O ATOM 394 CB PRO A 26 -0.986 -14.290 -0.608 1.00 0.87 C ATOM 395 CG PRO A 26 -2.205 -13.456 -0.385 1.00 0.97 C ATOM 396 CD PRO A 26 -1.714 -12.052 -0.232 1.00 0.70 C ATOM 0 HA PRO A 26 0.508 -14.083 1.001 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -0.771 -14.395 -1.671 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -1.120 -15.296 -0.209 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -2.895 -13.540 -1.224 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -2.744 -13.781 0.505 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -1.597 -11.554 -1.194 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.397 -11.443 0.361 1.00 0.70 H new ATOM 404 N SER A 27 1.463 -12.249 -1.425 1.00 0.72 N ATOM 405 CA SER A 27 2.556 -11.945 -2.332 1.00 0.74 C ATOM 406 C SER A 27 3.876 -11.775 -1.577 1.00 0.73 C ATOM 407 O SER A 27 4.919 -12.255 -2.014 1.00 0.80 O ATOM 408 CB SER A 27 2.223 -10.672 -3.107 1.00 0.73 C ATOM 409 OG SER A 27 0.955 -10.772 -3.736 1.00 1.10 O ATOM 0 H SER A 27 0.786 -11.493 -1.322 1.00 0.72 H new ATOM 0 HA SER A 27 2.678 -12.778 -3.024 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.230 -9.818 -2.429 1.00 0.73 H new ATOM 0 HB3 SER A 27 2.991 -10.489 -3.858 1.00 0.73 H new ATOM 0 HG SER A 27 0.766 -9.943 -4.224 1.00 1.10 H new ATOM 415 N ALA A 28 3.822 -11.101 -0.433 1.00 0.69 N ATOM 416 CA ALA A 28 5.024 -10.827 0.348 1.00 0.74 C ATOM 417 C ALA A 28 5.028 -11.616 1.651 1.00 0.79 C ATOM 418 O ALA A 28 5.950 -11.488 2.456 1.00 0.89 O ATOM 419 CB ALA A 28 5.141 -9.337 0.627 1.00 0.72 C ATOM 0 H ALA A 28 2.961 -10.735 -0.026 1.00 0.69 H new ATOM 0 HA ALA A 28 5.887 -11.145 -0.236 1.00 0.74 H new ATOM 0 HB1 ALA A 28 6.042 -9.146 1.210 1.00 0.72 H new ATOM 0 HB2 ALA A 28 5.197 -8.794 -0.316 1.00 0.72 H new ATOM 0 HB3 ALA A 28 4.268 -9.002 1.187 1.00 0.72 H new ATOM 425 N GLN A 29 3.993 -12.437 1.836 1.00 0.77 N ATOM 426 CA GLN A 29 3.833 -13.253 3.041 1.00 0.82 C ATOM 427 C GLN A 29 3.595 -12.367 4.265 1.00 0.81 C ATOM 428 O GLN A 29 3.943 -12.731 5.389 1.00 0.96 O ATOM 429 CB GLN A 29 5.052 -14.158 3.279 1.00 0.99 C ATOM 430 CG GLN A 29 5.237 -15.278 2.258 1.00 1.21 C ATOM 431 CD GLN A 29 5.783 -14.804 0.923 1.00 1.37 C ATOM 432 OE1 GLN A 29 6.995 -14.690 0.741 1.00 2.21 O ATOM 433 NE2 GLN A 29 4.897 -14.559 -0.027 1.00 1.29 N ATOM 0 H GLN A 29 3.243 -12.555 1.155 1.00 0.77 H new ATOM 0 HA GLN A 29 2.963 -13.891 2.887 1.00 0.82 H new ATOM 0 HB2 GLN A 29 5.949 -13.539 3.283 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.967 -14.602 4.271 1.00 0.99 H new ATOM 0 HG2 GLN A 29 5.913 -16.026 2.672 1.00 1.21 H new ATOM 0 HG3 GLN A 29 4.278 -15.770 2.094 1.00 1.21 H new ATOM 0 HE21 GLN A 29 3.901 -14.666 0.165 1.00 1.29 H new ATOM 0 HE22 GLN A 29 5.209 -14.263 -0.952 1.00 1.29 H new ATOM 442 N TRP A 30 2.977 -11.215 4.046 1.00 0.70 N ATOM 443 CA TRP A 30 2.693 -10.282 5.125 1.00 0.73 C ATOM 444 C TRP A 30 1.298 -10.530 5.683 1.00 0.73 C ATOM 445 O TRP A 30 0.297 -10.223 5.038 1.00 1.02 O ATOM 446 CB TRP A 30 2.817 -8.835 4.641 1.00 0.70 C ATOM 447 CG TRP A 30 4.229 -8.387 4.407 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.367 -9.134 4.534 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.656 -7.077 4.014 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.467 -8.371 4.243 1.00 0.94 N ATOM 451 CE2 TRP A 30 6.059 -7.105 3.922 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.988 -5.886 3.733 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.804 -5.987 3.561 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.727 -4.778 3.373 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.122 -4.836 3.291 1.00 0.72 C ATOM 0 H TRP A 30 2.662 -10.904 3.127 1.00 0.70 H new ATOM 0 HA TRP A 30 3.425 -10.443 5.916 1.00 0.73 H new ATOM 0 HB2 TRP A 30 2.253 -8.723 3.715 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.355 -8.176 5.376 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.395 -10.175 4.822 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.434 -8.694 4.262 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.911 -5.832 3.796 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.881 -6.028 3.497 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.220 -3.851 3.151 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.672 -3.951 3.008 1.00 0.72 H new ATOM 466 N GLY A 31 1.245 -11.044 6.898 1.00 0.62 N ATOM 467 CA GLY A 31 -0.008 -11.485 7.483 1.00 0.71 C ATOM 468 C GLY A 31 -0.786 -10.365 8.143 1.00 0.78 C ATOM 469 O GLY A 31 -0.952 -10.362 9.360 1.00 1.67 O ATOM 0 H GLY A 31 2.058 -11.167 7.501 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.624 -11.938 6.707 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.196 -12.261 8.221 1.00 0.71 H new ATOM 473 N ALA A 32 -1.242 -9.413 7.330 1.00 0.52 N ATOM 474 CA ALA A 32 -2.098 -8.310 7.781 1.00 0.41 C ATOM 475 C ALA A 32 -1.469 -7.510 8.920 1.00 0.42 C ATOM 476 O ALA A 32 -1.624 -7.844 10.092 1.00 0.57 O ATOM 477 CB ALA A 32 -3.472 -8.824 8.192 1.00 0.44 C ATOM 0 H ALA A 32 -1.028 -9.383 6.333 1.00 0.52 H new ATOM 0 HA ALA A 32 -2.210 -7.633 6.934 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -4.089 -7.989 8.523 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.947 -9.312 7.341 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.364 -9.540 9.007 1.00 0.44 H new ATOM 483 N MET A 33 -0.769 -6.444 8.568 1.00 0.33 N ATOM 484 CA MET A 33 -0.131 -5.596 9.562 1.00 0.32 C ATOM 485 C MET A 33 0.021 -4.178 9.051 1.00 0.27 C ATOM 486 O MET A 33 0.163 -3.947 7.848 1.00 0.26 O ATOM 487 CB MET A 33 1.230 -6.160 9.984 1.00 0.39 C ATOM 488 CG MET A 33 2.193 -6.386 8.833 1.00 0.49 C ATOM 489 SD MET A 33 3.812 -6.949 9.390 1.00 0.56 S ATOM 490 CE MET A 33 4.669 -7.159 7.833 1.00 0.84 C ATOM 0 H MET A 33 -0.628 -6.145 7.603 1.00 0.33 H new ATOM 0 HA MET A 33 -0.778 -5.578 10.439 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.689 -5.476 10.698 1.00 0.39 H new ATOM 0 HB3 MET A 33 1.074 -7.105 10.503 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.771 -7.123 8.149 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.307 -5.459 8.272 1.00 0.49 H new ATOM 0 HE1 MET A 33 5.726 -7.349 8.022 1.00 0.84 H new ATOM 0 HE2 MET A 33 4.240 -8.003 7.292 1.00 0.84 H new ATOM 0 HE3 MET A 33 4.564 -6.254 7.235 1.00 0.84 H new ATOM 500 N THR A 34 -0.020 -3.244 9.979 1.00 0.28 N ATOM 501 CA THR A 34 0.121 -1.838 9.678 1.00 0.27 C ATOM 502 C THR A 34 1.580 -1.514 9.364 1.00 0.25 C ATOM 503 O THR A 34 2.442 -1.576 10.240 1.00 0.31 O ATOM 504 CB THR A 34 -0.365 -1.001 10.873 1.00 0.35 C ATOM 505 OG1 THR A 34 -1.666 -1.452 11.272 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.428 0.472 10.525 1.00 0.46 C ATOM 0 H THR A 34 -0.153 -3.443 10.970 1.00 0.28 H new ATOM 0 HA THR A 34 -0.485 -1.595 8.805 1.00 0.27 H new ATOM 0 HB THR A 34 0.345 -1.128 11.690 1.00 0.35 H new ATOM 0 HG1 THR A 34 -1.977 -0.921 12.035 1.00 0.75 H new ATOM 0 HG21 THR A 34 -0.775 1.036 11.391 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.564 0.821 10.239 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.118 0.621 9.695 1.00 0.46 H new ATOM 514 N MET A 35 1.850 -1.207 8.105 1.00 0.21 N ATOM 515 CA MET A 35 3.212 -0.916 7.658 1.00 0.24 C ATOM 516 C MET A 35 3.259 0.406 6.895 1.00 0.21 C ATOM 517 O MET A 35 2.289 0.781 6.237 1.00 0.29 O ATOM 518 CB MET A 35 3.730 -2.058 6.775 1.00 0.31 C ATOM 519 CG MET A 35 5.153 -1.860 6.273 1.00 1.05 C ATOM 520 SD MET A 35 6.351 -1.781 7.617 1.00 1.60 S ATOM 521 CE MET A 35 6.057 -3.362 8.407 1.00 1.45 C ATOM 0 H MET A 35 1.145 -1.152 7.370 1.00 0.21 H new ATOM 0 HA MET A 35 3.853 -0.827 8.535 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.682 -2.989 7.339 1.00 0.31 H new ATOM 0 HB3 MET A 35 3.066 -2.170 5.918 1.00 0.31 H new ATOM 0 HG2 MET A 35 5.416 -2.679 5.603 1.00 1.05 H new ATOM 0 HG3 MET A 35 5.205 -0.941 5.689 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.928 -3.640 9.000 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.185 -3.288 9.056 1.00 1.45 H new ATOM 0 HE3 MET A 35 5.879 -4.122 7.646 1.00 1.45 H new ATOM 531 N GLU A 36 4.383 1.110 6.995 1.00 0.24 N ATOM 532 CA GLU A 36 4.566 2.374 6.290 1.00 0.26 C ATOM 533 C GLU A 36 5.284 2.137 4.961 1.00 0.25 C ATOM 534 O GLU A 36 6.280 1.413 4.902 1.00 0.34 O ATOM 535 CB GLU A 36 5.357 3.360 7.160 1.00 0.35 C ATOM 536 CG GLU A 36 5.410 4.774 6.601 1.00 0.46 C ATOM 537 CD GLU A 36 6.158 5.741 7.502 1.00 0.63 C ATOM 538 OE1 GLU A 36 5.688 6.007 8.624 1.00 0.89 O ATOM 539 OE2 GLU A 36 7.224 6.245 7.087 1.00 1.00 O ATOM 0 H GLU A 36 5.183 0.825 7.560 1.00 0.24 H new ATOM 0 HA GLU A 36 3.587 2.806 6.084 1.00 0.26 H new ATOM 0 HB2 GLU A 36 4.911 3.390 8.154 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.375 2.989 7.278 1.00 0.35 H new ATOM 0 HG2 GLU A 36 5.889 4.754 5.622 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.393 5.138 6.451 1.00 0.46 H new ATOM 546 N PHE A 37 4.765 2.738 3.899 1.00 0.21 N ATOM 547 CA PHE A 37 5.332 2.579 2.565 1.00 0.20 C ATOM 548 C PHE A 37 5.936 3.892 2.080 1.00 0.23 C ATOM 549 O PHE A 37 5.385 4.964 2.335 1.00 0.37 O ATOM 550 CB PHE A 37 4.259 2.107 1.578 1.00 0.24 C ATOM 551 CG PHE A 37 3.685 0.755 1.903 1.00 0.21 C ATOM 552 CD1 PHE A 37 4.260 -0.397 1.392 1.00 0.28 C ATOM 553 CD2 PHE A 37 2.573 0.637 2.720 1.00 0.26 C ATOM 554 CE1 PHE A 37 3.736 -1.641 1.689 1.00 0.31 C ATOM 555 CE2 PHE A 37 2.045 -0.604 3.021 1.00 0.25 C ATOM 556 CZ PHE A 37 2.624 -1.744 2.500 1.00 0.25 C ATOM 0 H PHE A 37 3.946 3.345 3.936 1.00 0.21 H new ATOM 0 HA PHE A 37 6.119 1.827 2.619 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.451 2.838 1.557 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.688 2.078 0.576 1.00 0.24 H new ATOM 0 HD1 PHE A 37 5.128 -0.322 0.754 1.00 0.28 H new ATOM 0 HD2 PHE A 37 2.113 1.525 3.127 1.00 0.26 H new ATOM 0 HE1 PHE A 37 4.196 -2.531 1.287 1.00 0.31 H new ATOM 0 HE2 PHE A 37 1.180 -0.682 3.663 1.00 0.25 H new ATOM 0 HZ PHE A 37 2.208 -2.714 2.727 1.00 0.25 H new ATOM 566 N ALA A 38 7.060 3.802 1.378 1.00 0.19 N ATOM 567 CA ALA A 38 7.748 4.986 0.875 1.00 0.21 C ATOM 568 C ALA A 38 7.095 5.486 -0.408 1.00 0.24 C ATOM 569 O ALA A 38 6.665 4.688 -1.239 1.00 0.34 O ATOM 570 CB ALA A 38 9.220 4.683 0.637 1.00 0.28 C ATOM 0 H ALA A 38 7.515 2.920 1.144 1.00 0.19 H new ATOM 0 HA ALA A 38 7.671 5.771 1.627 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.719 5.576 0.262 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.684 4.374 1.574 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.313 3.881 -0.095 1.00 0.28 H new ATOM 576 N ALA A 39 7.021 6.803 -0.555 1.00 0.26 N ATOM 577 CA ALA A 39 6.395 7.418 -1.718 1.00 0.35 C ATOM 578 C ALA A 39 7.304 7.356 -2.940 1.00 0.42 C ATOM 579 O ALA A 39 8.521 7.534 -2.834 1.00 0.56 O ATOM 580 CB ALA A 39 6.037 8.865 -1.417 1.00 0.60 C ATOM 0 H ALA A 39 7.390 7.470 0.123 1.00 0.26 H new ATOM 0 HA ALA A 39 5.488 6.857 -1.941 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.570 9.314 -2.293 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.343 8.901 -0.577 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.941 9.419 -1.164 1.00 0.60 H new ATOM 586 N PRO A 40 6.714 7.107 -4.117 1.00 0.60 N ATOM 587 CA PRO A 40 7.446 7.109 -5.385 1.00 0.90 C ATOM 588 C PRO A 40 7.958 8.506 -5.735 1.00 0.96 C ATOM 589 O PRO A 40 7.433 9.510 -5.241 1.00 0.80 O ATOM 590 CB PRO A 40 6.401 6.643 -6.407 1.00 1.10 C ATOM 591 CG PRO A 40 5.088 6.959 -5.782 1.00 1.00 C ATOM 592 CD PRO A 40 5.286 6.793 -4.303 1.00 0.71 C ATOM 0 HA PRO A 40 8.330 6.473 -5.355 1.00 0.90 H new ATOM 0 HB2 PRO A 40 6.521 7.161 -7.359 1.00 1.10 H new ATOM 0 HB3 PRO A 40 6.495 5.576 -6.610 1.00 1.10 H new ATOM 0 HG2 PRO A 40 4.775 7.975 -6.023 1.00 1.00 H new ATOM 0 HG3 PRO A 40 4.309 6.290 -6.149 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.648 7.468 -3.733 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.051 5.780 -3.976 1.00 0.71 H new ATOM 600 N PRO A 41 8.982 8.595 -6.601 1.00 1.32 N ATOM 601 CA PRO A 41 9.598 9.877 -6.977 1.00 1.56 C ATOM 602 C PRO A 41 8.630 10.816 -7.697 1.00 1.53 C ATOM 603 O PRO A 41 8.900 12.007 -7.845 1.00 1.74 O ATOM 604 CB PRO A 41 10.742 9.472 -7.915 1.00 1.94 C ATOM 605 CG PRO A 41 10.970 8.023 -7.658 1.00 2.05 C ATOM 606 CD PRO A 41 9.637 7.458 -7.271 1.00 1.62 C ATOM 0 HA PRO A 41 9.924 10.432 -6.097 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.477 9.649 -8.957 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.641 10.053 -7.712 1.00 1.94 H new ATOM 0 HG2 PRO A 41 11.362 7.526 -8.546 1.00 2.05 H new ATOM 0 HG3 PRO A 41 11.701 7.878 -6.863 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.073 7.121 -8.141 1.00 1.62 H new ATOM 0 HD3 PRO A 41 9.739 6.601 -6.606 1.00 1.62 H new ATOM 614 N ALA A 42 7.498 10.274 -8.135 1.00 1.33 N ATOM 615 CA ALA A 42 6.493 11.061 -8.838 1.00 1.29 C ATOM 616 C ALA A 42 5.574 11.799 -7.864 1.00 1.14 C ATOM 617 O ALA A 42 4.833 12.703 -8.260 1.00 1.25 O ATOM 618 CB ALA A 42 5.680 10.166 -9.762 1.00 1.28 C ATOM 0 H ALA A 42 7.254 9.291 -8.015 1.00 1.33 H new ATOM 0 HA ALA A 42 7.011 11.812 -9.434 1.00 1.29 H new ATOM 0 HB1 ALA A 42 4.932 10.764 -10.282 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.342 9.699 -10.491 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.183 9.393 -9.175 1.00 1.28 H new ATOM 624 N GLY A 43 5.618 11.409 -6.596 1.00 0.93 N ATOM 625 CA GLY A 43 4.796 12.050 -5.592 1.00 0.86 C ATOM 626 C GLY A 43 3.514 11.290 -5.333 1.00 0.66 C ATOM 627 O GLY A 43 3.215 10.308 -6.014 1.00 0.67 O ATOM 0 H GLY A 43 6.211 10.657 -6.246 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.360 12.135 -4.663 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.557 13.064 -5.914 1.00 0.86 H new ATOM 631 N LEU A 44 2.758 11.748 -4.348 1.00 0.62 N ATOM 632 CA LEU A 44 1.512 11.091 -3.974 1.00 0.50 C ATOM 633 C LEU A 44 0.320 11.722 -4.683 1.00 0.54 C ATOM 634 O LEU A 44 0.247 12.943 -4.834 1.00 0.61 O ATOM 635 CB LEU A 44 1.265 11.150 -2.459 1.00 0.59 C ATOM 636 CG LEU A 44 2.279 10.425 -1.566 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.601 9.050 -2.131 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.541 11.259 -1.380 1.00 0.87 C ATOM 0 H LEU A 44 2.984 12.573 -3.792 1.00 0.62 H new ATOM 0 HA LEU A 44 1.614 10.049 -4.279 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.236 12.198 -2.160 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.277 10.734 -2.259 1.00 0.59 H new ATOM 0 HG LEU A 44 1.831 10.288 -0.582 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.322 8.551 -1.484 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.689 8.456 -2.184 1.00 0.97 H new ATOM 0 HD13 LEU A 44 3.023 9.157 -3.130 1.00 0.97 H new ATOM 0 HD21 LEU A 44 4.242 10.721 -0.743 1.00 0.87 H new ATOM 0 HD22 LEU A 44 4.001 11.444 -2.351 1.00 0.87 H new ATOM 0 HD23 LEU A 44 3.283 12.210 -0.914 1.00 0.87 H new ATOM 650 N PRO A 45 -0.617 10.884 -5.138 1.00 0.54 N ATOM 651 CA PRO A 45 -1.895 11.335 -5.678 1.00 0.61 C ATOM 652 C PRO A 45 -2.903 11.634 -4.576 1.00 0.56 C ATOM 653 O PRO A 45 -2.553 11.720 -3.400 1.00 0.51 O ATOM 654 CB PRO A 45 -2.371 10.148 -6.509 1.00 0.69 C ATOM 655 CG PRO A 45 -1.725 8.947 -5.896 1.00 0.64 C ATOM 656 CD PRO A 45 -0.486 9.421 -5.172 1.00 0.54 C ATOM 0 HA PRO A 45 -1.794 12.259 -6.247 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.458 10.064 -6.487 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -2.081 10.259 -7.554 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.409 8.454 -5.205 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.466 8.217 -6.663 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.430 9.004 -4.166 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.420 9.116 -5.695 1.00 0.54 H new ATOM 664 N GLN A 46 -4.150 11.791 -4.970 1.00 0.62 N ATOM 665 CA GLN A 46 -5.232 12.013 -4.031 1.00 0.61 C ATOM 666 C GLN A 46 -6.142 10.790 -3.979 1.00 0.57 C ATOM 667 O GLN A 46 -6.151 9.976 -4.904 1.00 0.64 O ATOM 668 CB GLN A 46 -6.034 13.268 -4.406 1.00 0.79 C ATOM 669 CG GLN A 46 -6.651 13.258 -5.807 1.00 1.44 C ATOM 670 CD GLN A 46 -5.633 13.442 -6.921 1.00 1.70 C ATOM 671 OE1 GLN A 46 -5.209 12.346 -7.535 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -5.270 14.566 -7.262 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.442 11.769 -5.947 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.803 12.172 -3.042 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.833 13.399 -3.676 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -5.379 14.136 -4.322 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -7.175 12.314 -5.957 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -7.396 14.051 -5.872 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.618 15.387 -6.766 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.621 14.678 -8.041 1.00 1.82 H new ATOM 681 N GLY A 47 -6.890 10.665 -2.892 1.00 0.57 N ATOM 682 CA GLY A 47 -7.799 9.546 -2.728 1.00 0.60 C ATOM 683 C GLY A 47 -7.217 8.446 -1.862 1.00 0.55 C ATOM 684 O GLY A 47 -7.756 7.344 -1.796 1.00 0.63 O ATOM 0 H GLY A 47 -6.884 11.324 -2.114 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.729 9.900 -2.283 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.049 9.139 -3.708 1.00 0.60 H new ATOM 688 N LEU A 48 -6.109 8.749 -1.197 1.00 0.47 N ATOM 689 CA LEU A 48 -5.418 7.780 -0.366 1.00 0.49 C ATOM 690 C LEU A 48 -5.136 8.338 1.033 1.00 0.38 C ATOM 691 O LEU A 48 -4.040 8.175 1.568 1.00 0.47 O ATOM 692 CB LEU A 48 -4.114 7.354 -1.058 1.00 0.64 C ATOM 693 CG LEU A 48 -3.324 8.460 -1.788 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.963 9.622 -0.874 1.00 0.59 C ATOM 695 CD2 LEU A 48 -2.062 7.874 -2.389 1.00 1.06 C ATOM 0 H LEU A 48 -5.669 9.669 -1.220 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.061 6.909 -0.239 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.461 6.908 -0.308 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.351 6.572 -1.780 1.00 0.64 H new ATOM 0 HG LEU A 48 -3.970 8.854 -2.573 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.408 10.371 -1.439 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.874 10.069 -0.476 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.348 9.260 -0.051 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.506 8.658 -2.904 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.444 7.452 -1.597 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -2.327 7.091 -3.099 1.00 1.06 H new ATOM 707 N LYS A 49 -6.141 8.950 1.643 1.00 0.32 N ATOM 708 CA LYS A 49 -5.943 9.620 2.924 1.00 0.34 C ATOM 709 C LYS A 49 -6.305 8.727 4.093 1.00 0.29 C ATOM 710 O LYS A 49 -6.859 7.644 3.917 1.00 0.27 O ATOM 711 CB LYS A 49 -6.781 10.889 3.019 1.00 0.48 C ATOM 712 CG LYS A 49 -6.289 12.040 2.173 1.00 1.15 C ATOM 713 CD LYS A 49 -7.020 13.309 2.554 1.00 1.58 C ATOM 714 CE LYS A 49 -6.623 14.474 1.667 1.00 2.11 C ATOM 715 NZ LYS A 49 -7.498 15.653 1.891 1.00 3.00 N ATOM 0 H LYS A 49 -7.092 8.998 1.278 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.883 9.867 2.974 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -7.805 10.654 2.727 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.812 11.210 4.060 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -5.216 12.172 2.312 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -6.449 11.821 1.117 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -8.095 13.146 2.480 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -6.805 13.554 3.594 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -5.586 14.746 1.865 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -6.679 14.172 0.621 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -7.199 16.431 1.269 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -8.484 15.399 1.678 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -7.425 15.956 2.883 1.00 3.00 H new ATOM 729 N ALA A 50 -5.978 9.206 5.287 1.00 0.31 N ATOM 730 CA ALA A 50 -6.297 8.523 6.530 1.00 0.30 C ATOM 731 C ALA A 50 -7.759 8.101 6.566 1.00 0.29 C ATOM 732 O ALA A 50 -8.656 8.936 6.689 1.00 0.35 O ATOM 733 CB ALA A 50 -5.985 9.447 7.695 1.00 0.37 C ATOM 0 H ALA A 50 -5.480 10.086 5.419 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.692 7.619 6.603 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.221 8.943 8.632 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.927 9.707 7.680 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.583 10.354 7.610 1.00 0.37 H new ATOM 739 N GLY A 51 -7.995 6.807 6.433 1.00 0.27 N ATOM 740 CA GLY A 51 -9.346 6.294 6.472 1.00 0.30 C ATOM 741 C GLY A 51 -9.777 5.692 5.150 1.00 0.29 C ATOM 742 O GLY A 51 -10.745 4.935 5.095 1.00 0.38 O ATOM 0 H GLY A 51 -7.272 6.100 6.298 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.422 5.538 7.254 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.029 7.100 6.741 1.00 0.30 H new ATOM 746 N ASP A 52 -9.053 6.015 4.087 1.00 0.24 N ATOM 747 CA ASP A 52 -9.373 5.502 2.763 1.00 0.25 C ATOM 748 C ASP A 52 -8.732 4.145 2.563 1.00 0.24 C ATOM 749 O ASP A 52 -7.647 3.886 3.070 1.00 0.28 O ATOM 750 CB ASP A 52 -8.884 6.457 1.668 1.00 0.28 C ATOM 751 CG ASP A 52 -9.755 7.692 1.531 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.852 7.598 0.938 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.343 8.772 2.005 1.00 0.48 O ATOM 0 H ASP A 52 -8.240 6.630 4.116 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.457 5.413 2.692 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.861 6.762 1.889 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.860 5.928 0.715 1.00 0.28 H new ATOM 758 N ARG A 53 -9.404 3.278 1.843 1.00 0.27 N ATOM 759 CA ARG A 53 -8.845 1.992 1.509 1.00 0.31 C ATOM 760 C ARG A 53 -8.496 1.958 0.028 1.00 0.31 C ATOM 761 O ARG A 53 -9.362 2.099 -0.829 1.00 0.50 O ATOM 762 CB ARG A 53 -9.825 0.887 1.891 1.00 0.45 C ATOM 763 CG ARG A 53 -9.492 -0.464 1.291 1.00 0.75 C ATOM 764 CD ARG A 53 -10.252 -1.586 1.980 1.00 1.03 C ATOM 765 NE ARG A 53 -10.092 -2.858 1.280 1.00 1.87 N ATOM 766 CZ ARG A 53 -9.766 -4.008 1.871 1.00 2.33 C ATOM 767 NH1 ARG A 53 -9.550 -4.057 3.181 1.00 2.43 N ATOM 768 NH2 ARG A 53 -9.656 -5.111 1.145 1.00 3.26 N ATOM 0 H ARG A 53 -10.342 3.442 1.477 1.00 0.27 H new ATOM 0 HA ARG A 53 -7.927 1.825 2.072 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -9.849 0.795 2.977 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.827 1.178 1.574 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.733 -0.460 0.228 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -8.420 -0.645 1.374 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -9.898 -1.688 3.006 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -11.310 -1.330 2.032 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.240 -2.867 0.271 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -9.633 -3.210 3.744 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -9.301 -4.941 3.624 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -9.820 -5.078 0.139 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -9.407 -5.993 1.592 1.00 3.26 H new ATOM 782 N VAL A 54 -7.220 1.789 -0.258 1.00 0.19 N ATOM 783 CA VAL A 54 -6.722 1.863 -1.623 1.00 0.19 C ATOM 784 C VAL A 54 -6.148 0.528 -2.076 1.00 0.15 C ATOM 785 O VAL A 54 -5.848 -0.345 -1.256 1.00 0.19 O ATOM 786 CB VAL A 54 -5.652 2.970 -1.761 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.306 4.341 -1.804 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.670 2.895 -0.605 1.00 0.25 C ATOM 0 H VAL A 54 -6.502 1.598 0.441 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.568 2.109 -2.265 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.111 2.815 -2.695 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.537 5.108 -1.901 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.982 4.395 -2.657 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.868 4.505 -0.884 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.921 3.679 -0.713 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.204 3.030 0.336 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.179 1.922 -0.607 1.00 0.25 H new ATOM 798 N ALA A 55 -6.040 0.368 -3.385 1.00 0.14 N ATOM 799 CA ALA A 55 -5.428 -0.810 -3.977 1.00 0.13 C ATOM 800 C ALA A 55 -4.106 -0.412 -4.606 1.00 0.13 C ATOM 801 O ALA A 55 -4.078 0.418 -5.512 1.00 0.16 O ATOM 802 CB ALA A 55 -6.362 -1.424 -5.011 1.00 0.15 C ATOM 0 H ALA A 55 -6.374 1.050 -4.066 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.245 -1.560 -3.208 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.892 -2.306 -5.447 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.298 -1.711 -4.531 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.565 -0.695 -5.796 1.00 0.15 H new ATOM 808 N PHE A 56 -3.012 -0.980 -4.124 1.00 0.16 N ATOM 809 CA PHE A 56 -1.693 -0.501 -4.514 1.00 0.16 C ATOM 810 C PHE A 56 -0.724 -1.632 -4.820 1.00 0.15 C ATOM 811 O PHE A 56 -0.986 -2.797 -4.525 1.00 0.17 O ATOM 812 CB PHE A 56 -1.114 0.390 -3.409 1.00 0.19 C ATOM 813 CG PHE A 56 -1.056 -0.259 -2.049 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.161 -0.243 -1.207 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.103 -0.880 -1.608 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.110 -0.833 0.041 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.159 -1.471 -0.359 1.00 0.33 C ATOM 818 CZ PHE A 56 -0.948 -1.449 0.466 1.00 0.36 C ATOM 0 H PHE A 56 -3.008 -1.763 -3.470 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.821 0.072 -5.432 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.107 0.695 -3.695 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.714 1.297 -3.339 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.072 0.237 -1.533 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.973 -0.902 -2.248 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -2.977 -0.813 0.684 1.00 0.34 H new ATOM 0 HE2 PHE A 56 1.069 -1.950 -0.029 1.00 0.33 H new ATOM 0 HZ PHE A 56 -0.906 -1.912 1.441 1.00 0.36 H new ATOM 828 N SER A 57 0.395 -1.267 -5.428 1.00 0.23 N ATOM 829 CA SER A 57 1.487 -2.191 -5.665 1.00 0.27 C ATOM 830 C SER A 57 2.797 -1.571 -5.185 1.00 0.30 C ATOM 831 O SER A 57 3.036 -0.372 -5.369 1.00 0.51 O ATOM 832 CB SER A 57 1.561 -2.550 -7.149 1.00 0.37 C ATOM 833 OG SER A 57 1.587 -1.386 -7.958 1.00 1.08 O ATOM 0 H SER A 57 0.569 -0.322 -5.770 1.00 0.23 H new ATOM 0 HA SER A 57 1.313 -3.110 -5.105 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.453 -3.147 -7.337 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.703 -3.165 -7.420 1.00 0.37 H new ATOM 0 HG SER A 57 1.636 -1.645 -8.902 1.00 1.08 H new ATOM 839 N PHE A 58 3.631 -2.380 -4.558 1.00 0.21 N ATOM 840 CA PHE A 58 4.872 -1.898 -3.980 1.00 0.23 C ATOM 841 C PHE A 58 6.005 -2.879 -4.248 1.00 0.20 C ATOM 842 O PHE A 58 5.777 -4.081 -4.390 1.00 0.23 O ATOM 843 CB PHE A 58 4.699 -1.678 -2.472 1.00 0.29 C ATOM 844 CG PHE A 58 4.352 -2.930 -1.711 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.056 -3.420 -1.699 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.326 -3.616 -1.009 1.00 0.36 C ATOM 847 CE1 PHE A 58 2.744 -4.574 -1.009 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.020 -4.770 -0.313 1.00 0.41 C ATOM 849 CZ PHE A 58 3.727 -5.248 -0.314 1.00 0.40 C ATOM 0 H PHE A 58 3.470 -3.380 -4.436 1.00 0.21 H new ATOM 0 HA PHE A 58 5.127 -0.947 -4.447 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.621 -1.262 -2.067 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.916 -0.937 -2.310 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.281 -2.893 -2.236 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.340 -3.245 -1.005 1.00 0.36 H new ATOM 0 HE1 PHE A 58 1.731 -4.949 -1.013 1.00 0.37 H new ATOM 0 HE2 PHE A 58 5.791 -5.296 0.230 1.00 0.41 H new ATOM 0 HZ PHE A 58 3.484 -6.149 0.229 1.00 0.40 H new ATOM 859 N ARG A 59 7.223 -2.368 -4.317 1.00 0.23 N ATOM 860 CA ARG A 59 8.382 -3.207 -4.578 1.00 0.29 C ATOM 861 C ARG A 59 9.247 -3.336 -3.338 1.00 0.38 C ATOM 862 O ARG A 59 9.470 -2.362 -2.615 1.00 0.53 O ATOM 863 CB ARG A 59 9.204 -2.665 -5.753 1.00 0.42 C ATOM 864 CG ARG A 59 8.458 -2.735 -7.070 1.00 0.59 C ATOM 865 CD ARG A 59 9.336 -2.387 -8.257 1.00 0.63 C ATOM 866 NE ARG A 59 8.595 -2.505 -9.512 1.00 1.59 N ATOM 867 CZ ARG A 59 9.078 -3.064 -10.618 1.00 2.06 C ATOM 868 NH1 ARG A 59 10.310 -3.555 -10.640 1.00 1.94 N ATOM 869 NH2 ARG A 59 8.316 -3.139 -11.703 1.00 3.07 N ATOM 0 H ARG A 59 7.435 -1.378 -4.196 1.00 0.23 H new ATOM 0 HA ARG A 59 8.019 -4.199 -4.848 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.480 -1.630 -5.551 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.131 -3.232 -5.835 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.056 -3.739 -7.202 1.00 0.59 H new ATOM 0 HG3 ARG A 59 7.608 -2.053 -7.039 1.00 0.59 H new ATOM 0 HD2 ARG A 59 9.714 -1.370 -8.148 1.00 0.63 H new ATOM 0 HD3 ARG A 59 10.202 -3.048 -8.279 1.00 0.63 H new ATOM 0 HE ARG A 59 7.645 -2.134 -9.541 1.00 1.59 H new ATOM 0 HH11 ARG A 59 10.894 -3.505 -9.805 1.00 1.94 H new ATOM 0 HH12 ARG A 59 10.674 -3.982 -11.492 1.00 1.94 H new ATOM 0 HH21 ARG A 59 7.366 -2.769 -11.685 1.00 3.07 H new ATOM 0 HH22 ARG A 59 8.681 -3.567 -12.554 1.00 3.07 H new ATOM 883 N LEU A 60 9.716 -4.551 -3.095 1.00 0.37 N ATOM 884 CA LEU A 60 10.556 -4.838 -1.940 1.00 0.46 C ATOM 885 C LEU A 60 12.008 -4.951 -2.360 1.00 0.59 C ATOM 886 O LEU A 60 12.309 -5.413 -3.464 1.00 0.71 O ATOM 887 CB LEU A 60 10.118 -6.146 -1.260 1.00 0.53 C ATOM 888 CG LEU A 60 9.007 -6.031 -0.210 1.00 0.57 C ATOM 889 CD1 LEU A 60 9.572 -6.170 1.187 1.00 1.04 C ATOM 890 CD2 LEU A 60 8.284 -4.710 -0.316 1.00 0.83 C ATOM 0 H LEU A 60 9.528 -5.360 -3.687 1.00 0.37 H new ATOM 0 HA LEU A 60 10.447 -4.017 -1.232 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.786 -6.838 -2.034 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.991 -6.593 -0.785 1.00 0.53 H new ATOM 0 HG LEU A 60 8.301 -6.839 -0.402 1.00 0.57 H new ATOM 0 HD11 LEU A 60 8.766 -6.085 1.916 1.00 1.04 H new ATOM 0 HD12 LEU A 60 10.053 -7.143 1.290 1.00 1.04 H new ATOM 0 HD13 LEU A 60 10.305 -5.382 1.363 1.00 1.04 H new ATOM 0 HD21 LEU A 60 7.503 -4.661 0.442 1.00 0.83 H new ATOM 0 HD22 LEU A 60 8.991 -3.895 -0.162 1.00 0.83 H new ATOM 0 HD23 LEU A 60 7.835 -4.619 -1.305 1.00 0.83 H new ATOM 902 N ASP A 61 12.900 -4.511 -1.495 1.00 0.69 N ATOM 903 CA ASP A 61 14.321 -4.699 -1.715 1.00 0.92 C ATOM 904 C ASP A 61 14.784 -5.916 -0.923 1.00 1.02 C ATOM 905 O ASP A 61 14.027 -6.458 -0.113 1.00 0.96 O ATOM 906 CB ASP A 61 15.133 -3.446 -1.330 1.00 1.08 C ATOM 907 CG ASP A 61 15.346 -3.273 0.165 1.00 1.45 C ATOM 908 OD1 ASP A 61 14.540 -3.821 0.948 1.00 1.77 O ATOM 909 OD2 ASP A 61 16.300 -2.585 0.567 1.00 1.87 O ATOM 0 H ASP A 61 12.666 -4.020 -0.632 1.00 0.69 H new ATOM 0 HA ASP A 61 14.494 -4.865 -2.778 1.00 0.92 H new ATOM 0 HB2 ASP A 61 16.105 -3.493 -1.821 1.00 1.08 H new ATOM 0 HB3 ASP A 61 14.623 -2.564 -1.717 1.00 1.08 H new ATOM 914 N PRO A 62 16.009 -6.384 -1.168 1.00 1.24 N ATOM 915 CA PRO A 62 16.565 -7.564 -0.495 1.00 1.37 C ATOM 916 C PRO A 62 16.726 -7.371 1.012 1.00 1.40 C ATOM 917 O PRO A 62 16.940 -8.332 1.750 1.00 1.57 O ATOM 918 CB PRO A 62 17.937 -7.744 -1.155 1.00 1.62 C ATOM 919 CG PRO A 62 17.872 -6.950 -2.413 1.00 1.62 C ATOM 920 CD PRO A 62 16.954 -5.805 -2.126 1.00 1.42 C ATOM 0 HA PRO A 62 15.906 -8.426 -0.598 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.736 -7.388 -0.505 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.139 -8.795 -1.362 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.861 -6.595 -2.703 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.496 -7.555 -3.238 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.488 -4.953 -1.704 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.452 -5.452 -3.027 1.00 1.42 H new ATOM 928 N HIS A 63 16.610 -6.129 1.468 1.00 1.30 N ATOM 929 CA HIS A 63 16.749 -5.825 2.884 1.00 1.38 C ATOM 930 C HIS A 63 15.420 -6.018 3.600 1.00 1.28 C ATOM 931 O HIS A 63 15.384 -6.301 4.798 1.00 1.42 O ATOM 932 CB HIS A 63 17.236 -4.391 3.095 1.00 1.49 C ATOM 933 CG HIS A 63 18.632 -4.139 2.615 1.00 1.71 C ATOM 934 ND1 HIS A 63 19.732 -4.215 3.437 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.103 -3.790 1.395 1.00 1.99 C ATOM 936 CE1 HIS A 63 20.817 -3.925 2.747 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.463 -3.663 1.505 1.00 2.36 N ATOM 0 H HIS A 63 16.420 -5.319 0.878 1.00 1.30 H new ATOM 0 HA HIS A 63 17.489 -6.510 3.299 1.00 1.38 H new ATOM 0 HB2 HIS A 63 16.558 -3.710 2.580 1.00 1.49 H new ATOM 0 HB3 HIS A 63 17.181 -4.153 4.157 1.00 1.49 H new ATOM 0 HD2 HIS A 63 18.516 -3.640 0.501 1.00 1.99 H new ATOM 0 HE1 HIS A 63 21.825 -3.905 3.134 1.00 2.43 H new ATOM 0 HE2 HIS A 63 21.098 -3.407 0.749 1.00 2.36 H new ATOM 946 N GLY A 64 14.333 -5.866 2.859 1.00 1.08 N ATOM 947 CA GLY A 64 13.012 -5.997 3.444 1.00 1.04 C ATOM 948 C GLY A 64 12.323 -4.657 3.602 1.00 0.92 C ATOM 949 O GLY A 64 11.473 -4.482 4.477 1.00 1.01 O ATOM 0 H GLY A 64 14.341 -5.654 1.861 1.00 1.08 H new ATOM 0 HA2 GLY A 64 12.401 -6.646 2.817 1.00 1.04 H new ATOM 0 HA3 GLY A 64 13.094 -6.479 4.418 1.00 1.04 H new ATOM 953 N MET A 65 12.701 -3.711 2.759 1.00 0.80 N ATOM 954 CA MET A 65 12.100 -2.387 2.757 1.00 0.75 C ATOM 955 C MET A 65 11.001 -2.325 1.710 1.00 0.57 C ATOM 956 O MET A 65 11.041 -3.048 0.713 1.00 0.53 O ATOM 957 CB MET A 65 13.157 -1.314 2.491 1.00 0.88 C ATOM 958 CG MET A 65 14.220 -1.249 3.570 1.00 1.22 C ATOM 959 SD MET A 65 13.579 -0.644 5.143 1.00 1.93 S ATOM 960 CE MET A 65 14.993 -0.920 6.206 1.00 2.74 C ATOM 0 H MET A 65 13.431 -3.838 2.058 1.00 0.80 H new ATOM 0 HA MET A 65 11.666 -2.195 3.738 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.633 -1.511 1.531 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.669 -0.343 2.411 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.647 -2.242 3.714 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.030 -0.599 3.238 1.00 1.22 H new ATOM 0 HE1 MET A 65 14.755 -0.595 7.219 1.00 2.74 H new ATOM 0 HE2 MET A 65 15.241 -1.981 6.214 1.00 2.74 H new ATOM 0 HE3 MET A 65 15.845 -0.351 5.833 1.00 2.74 H new ATOM 970 N ALA A 66 10.031 -1.457 1.928 1.00 0.52 N ATOM 971 CA ALA A 66 8.839 -1.436 1.107 1.00 0.43 C ATOM 972 C ALA A 66 8.673 -0.088 0.437 1.00 0.36 C ATOM 973 O ALA A 66 8.556 0.942 1.105 1.00 0.42 O ATOM 974 CB ALA A 66 7.618 -1.764 1.950 1.00 0.54 C ATOM 0 H ALA A 66 10.047 -0.756 2.669 1.00 0.52 H new ATOM 0 HA ALA A 66 8.942 -2.192 0.328 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.727 -1.745 1.322 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.733 -2.756 2.387 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.517 -1.026 2.746 1.00 0.54 H new ATOM 980 N THR A 67 8.665 -0.095 -0.879 1.00 0.30 N ATOM 981 CA THR A 67 8.546 1.138 -1.627 1.00 0.30 C ATOM 982 C THR A 67 7.317 1.111 -2.528 1.00 0.25 C ATOM 983 O THR A 67 7.149 0.196 -3.335 1.00 0.26 O ATOM 984 CB THR A 67 9.803 1.376 -2.472 1.00 0.36 C ATOM 985 OG1 THR A 67 10.941 0.810 -1.808 1.00 0.71 O ATOM 986 CG2 THR A 67 10.026 2.861 -2.666 1.00 0.66 C ATOM 0 H THR A 67 8.739 -0.937 -1.451 1.00 0.30 H new ATOM 0 HA THR A 67 8.437 1.954 -0.913 1.00 0.30 H new ATOM 0 HB THR A 67 9.670 0.903 -3.445 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.744 0.961 -2.349 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.921 3.019 -3.267 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.165 3.295 -3.175 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.152 3.340 -1.695 1.00 0.66 H new ATOM 994 N LEU A 68 6.464 2.115 -2.385 1.00 0.24 N ATOM 995 CA LEU A 68 5.218 2.179 -3.132 1.00 0.23 C ATOM 996 C LEU A 68 5.479 2.582 -4.580 1.00 0.22 C ATOM 997 O LEU A 68 6.246 3.506 -4.850 1.00 0.34 O ATOM 998 CB LEU A 68 4.267 3.174 -2.465 1.00 0.27 C ATOM 999 CG LEU A 68 2.893 3.320 -3.118 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.146 1.996 -3.086 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.091 4.402 -2.414 1.00 1.09 C ATOM 0 H LEU A 68 6.615 2.902 -1.753 1.00 0.24 H new ATOM 0 HA LEU A 68 4.757 1.191 -3.133 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.125 2.872 -1.427 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.747 4.152 -2.450 1.00 0.27 H new ATOM 0 HG LEU A 68 3.030 3.611 -4.160 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.170 2.118 -3.555 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.718 1.243 -3.628 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.015 1.677 -2.052 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.114 4.497 -2.888 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.961 4.135 -1.365 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.622 5.352 -2.483 1.00 1.09 H new ATOM 1013 N VAL A 69 4.848 1.873 -5.502 1.00 0.21 N ATOM 1014 CA VAL A 69 5.015 2.145 -6.922 1.00 0.23 C ATOM 1015 C VAL A 69 3.784 2.853 -7.478 1.00 0.23 C ATOM 1016 O VAL A 69 3.879 3.937 -8.060 1.00 0.30 O ATOM 1017 CB VAL A 69 5.249 0.843 -7.717 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.589 1.145 -9.170 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.344 0.010 -7.069 1.00 0.98 C ATOM 0 H VAL A 69 4.213 1.102 -5.292 1.00 0.21 H new ATOM 0 HA VAL A 69 5.889 2.787 -7.031 1.00 0.23 H new ATOM 0 HB VAL A 69 4.324 0.266 -7.702 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.749 0.211 -9.708 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.766 1.692 -9.630 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.495 1.749 -9.214 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.494 -0.904 -7.644 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.272 0.582 -7.047 1.00 0.98 H new ATOM 0 HG23 VAL A 69 6.052 -0.246 -6.051 1.00 0.98 H new ATOM 1029 N THR A 70 2.629 2.239 -7.277 1.00 0.19 N ATOM 1030 CA THR A 70 1.375 2.766 -7.793 1.00 0.21 C ATOM 1031 C THR A 70 0.223 2.439 -6.854 1.00 0.22 C ATOM 1032 O THR A 70 0.187 1.361 -6.260 1.00 0.32 O ATOM 1033 CB THR A 70 1.074 2.195 -9.193 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.669 0.898 -9.330 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.597 3.116 -10.283 1.00 0.37 C ATOM 0 H THR A 70 2.534 1.368 -6.756 1.00 0.19 H new ATOM 0 HA THR A 70 1.478 3.849 -7.866 1.00 0.21 H new ATOM 0 HB THR A 70 -0.008 2.114 -9.301 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.388 0.329 -8.583 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.371 2.689 -11.260 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.120 4.092 -10.195 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.676 3.229 -10.177 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.703 3.373 -6.707 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.861 3.170 -5.856 1.00 0.20 C ATOM 1045 C VAL A 71 -3.116 3.716 -6.534 1.00 0.20 C ATOM 1046 O VAL A 71 -3.096 4.787 -7.144 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.669 3.834 -4.466 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.549 5.338 -4.588 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.809 3.476 -3.527 1.00 0.24 C ATOM 0 H VAL A 71 -0.673 4.282 -7.169 1.00 0.20 H new ATOM 0 HA VAL A 71 -1.977 2.098 -5.700 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.740 3.448 -4.047 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.416 5.774 -3.598 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.690 5.585 -5.212 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.455 5.740 -5.042 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.649 3.955 -2.561 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.752 3.822 -3.951 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.845 2.395 -3.395 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.195 2.959 -6.456 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.465 3.381 -7.015 1.00 0.27 C ATOM 1061 C ALA A 72 -6.521 3.458 -5.927 1.00 0.26 C ATOM 1062 O ALA A 72 -6.734 2.490 -5.191 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.903 2.426 -8.117 1.00 0.29 C ATOM 0 H ALA A 72 -4.216 2.043 -6.008 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.342 4.374 -7.448 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.858 2.756 -8.526 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.153 2.415 -8.908 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -6.012 1.422 -7.706 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.169 4.626 -5.784 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.263 4.813 -4.832 1.00 0.42 C ATOM 1071 C PRO A 73 -9.417 3.862 -5.105 1.00 0.40 C ATOM 1072 O PRO A 73 -10.197 4.049 -6.045 1.00 0.52 O ATOM 1073 CB PRO A 73 -8.701 6.263 -5.047 1.00 0.59 C ATOM 1074 CG PRO A 73 -7.527 6.924 -5.679 1.00 0.81 C ATOM 1075 CD PRO A 73 -6.870 5.865 -6.520 1.00 0.50 C ATOM 0 HA PRO A 73 -7.950 4.608 -3.808 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -9.580 6.320 -5.689 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -8.964 6.741 -4.103 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -7.837 7.773 -6.289 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -6.840 7.307 -4.925 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.277 5.842 -7.531 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -5.797 6.031 -6.612 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.502 2.830 -4.291 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.531 1.821 -4.436 1.00 0.42 C ATOM 1085 C GLN A 74 -11.599 2.024 -3.381 1.00 0.38 C ATOM 1086 O GLN A 74 -11.507 2.932 -2.557 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.967 0.407 -4.357 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.590 -0.026 -2.955 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.439 -1.524 -2.838 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.076 -2.283 -3.566 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.608 -1.963 -1.918 1.00 0.47 N ATOM 0 H GLN A 74 -8.863 2.667 -3.513 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.970 1.934 -5.427 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.704 -0.290 -4.756 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -9.087 0.341 -4.996 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.655 0.455 -2.668 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -10.352 0.316 -2.254 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -8.098 -1.301 -1.334 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.474 -2.966 -1.789 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.610 1.188 -3.415 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.772 1.381 -2.578 1.00 0.54 C ATOM 1102 C VAL A 75 -14.025 0.151 -1.728 1.00 0.60 C ATOM 1103 O VAL A 75 -14.767 -0.752 -2.110 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.017 1.749 -3.411 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -14.936 3.206 -3.835 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.136 0.852 -4.637 1.00 1.64 C ATOM 0 H VAL A 75 -12.652 0.365 -4.015 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.570 2.221 -1.913 1.00 0.54 H new ATOM 0 HB VAL A 75 -15.904 1.600 -2.795 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.817 3.463 -4.423 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.893 3.841 -2.950 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -14.040 3.361 -4.436 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.022 1.131 -5.208 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.250 0.969 -5.261 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.222 -0.187 -4.320 1.00 1.64 H new