USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 508 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 26 THR OG1 : rot -130:sc= 0.604 USER MOD Set 1.2: A 62 THR OG1 : rot 163:sc= 0.288 USER MOD Set 2.1: A 36 MET CE :methyl -169:sc= -0.752 (180deg=-1.01) USER MOD Set 2.2: A 51 MET CE :methyl 165:sc= -0.0105 (180deg=-0.424) USER MOD Set 3.1: A 5 THR OG1 : rot -70:sc= 1.62 USER MOD Set 3.2: A 8 GLN : amide:sc= 0.79 X(o=2.4,f=2.2) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0.597 (180deg=0.593) USER MOD Single : A 10 GLN : amide:sc= 0.244 K(o=0.24,f=-3.8!) USER MOD Single : A 21 THR OG1 : rot -16:sc= 1.1 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0255) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 76:sc= 1.18 USER MOD Single : A 57 LYS NZ :NH3+ -177:sc= 1.18 (180deg=1.1) USER MOD Single : A 70 THR OG1 : rot 63:sc= 0.752 USER MOD Single : A 71 MET CE :methyl -118:sc= -0.0908 (180deg=-0.266) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 67 N THR A 5 15.853 18.022 -9.929 1.00 0.00 N ATOM 68 CA THR A 5 17.113 18.680 -10.227 1.00 0.00 C ATOM 69 C THR A 5 16.874 19.843 -11.188 1.00 0.00 C ATOM 70 O THR A 5 15.930 19.826 -11.978 1.00 0.00 O ATOM 71 CB THR A 5 18.097 17.679 -10.848 1.00 0.00 C ATOM 72 OG1 THR A 5 17.529 17.112 -12.012 1.00 0.00 O ATOM 73 CG2 THR A 5 18.470 16.566 -9.865 1.00 0.00 C ATOM 0 HA THR A 5 17.541 19.064 -9.301 1.00 0.00 H new ATOM 0 HB THR A 5 19.008 18.221 -11.103 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.792 16.518 -11.760 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.168 15.878 -10.342 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.937 17.002 -8.982 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.571 16.025 -9.570 1.00 0.00 H new ATOM 81 N GLU A 6 17.767 20.835 -11.169 1.00 0.00 N ATOM 82 CA GLU A 6 17.775 21.899 -12.162 1.00 0.00 C ATOM 83 C GLU A 6 17.807 21.303 -13.572 1.00 0.00 C ATOM 84 O GLU A 6 17.164 21.827 -14.474 1.00 0.00 O ATOM 85 CB GLU A 6 18.959 22.847 -11.920 1.00 0.00 C ATOM 86 CG GLU A 6 18.713 23.807 -10.743 1.00 0.00 C ATOM 87 CD GLU A 6 18.426 23.101 -9.421 1.00 0.00 C ATOM 88 OE1 GLU A 6 19.160 22.131 -9.124 1.00 0.00 O ATOM 89 OE2 GLU A 6 17.460 23.523 -8.750 1.00 0.00 O ATOM 0 H GLU A 6 18.501 20.919 -10.465 1.00 0.00 H new ATOM 0 HA GLU A 6 16.860 22.484 -12.068 1.00 0.00 H new ATOM 0 HB2 GLU A 6 19.856 22.260 -11.725 1.00 0.00 H new ATOM 0 HB3 GLU A 6 19.147 23.426 -12.824 1.00 0.00 H new ATOM 0 HG2 GLU A 6 19.587 24.447 -10.620 1.00 0.00 H new ATOM 0 HG3 GLU A 6 17.873 24.457 -10.986 1.00 0.00 H new ATOM 96 N GLU A 7 18.519 20.188 -13.753 1.00 0.00 N ATOM 97 CA GLU A 7 18.528 19.450 -15.006 1.00 0.00 C ATOM 98 C GLU A 7 17.105 19.023 -15.382 1.00 0.00 C ATOM 99 O GLU A 7 16.610 19.393 -16.446 1.00 0.00 O ATOM 100 CB GLU A 7 19.463 18.240 -14.878 1.00 0.00 C ATOM 101 CG GLU A 7 20.912 18.664 -14.593 1.00 0.00 C ATOM 102 CD GLU A 7 21.782 17.455 -14.266 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.535 16.863 -13.192 1.00 0.00 O ATOM 104 OE2 GLU A 7 22.669 17.146 -15.089 1.00 0.00 O ATOM 0 H GLU A 7 19.106 19.775 -13.028 1.00 0.00 H new ATOM 0 HA GLU A 7 18.900 20.090 -15.806 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.110 17.592 -14.076 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.430 17.656 -15.798 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.319 19.185 -15.459 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.932 19.367 -13.760 1.00 0.00 H new ATOM 111 N GLN A 8 16.427 18.264 -14.514 1.00 0.00 N ATOM 112 CA GLN A 8 15.042 17.874 -14.765 1.00 0.00 C ATOM 113 C GLN A 8 14.181 19.103 -15.072 1.00 0.00 C ATOM 114 O GLN A 8 13.436 19.107 -16.049 1.00 0.00 O ATOM 115 CB GLN A 8 14.477 17.092 -13.573 1.00 0.00 C ATOM 116 CG GLN A 8 15.047 15.669 -13.518 1.00 0.00 C ATOM 117 CD GLN A 8 14.808 15.046 -12.148 1.00 0.00 C ATOM 118 OE1 GLN A 8 15.413 15.481 -11.170 1.00 0.00 O ATOM 119 NE2 GLN A 8 13.938 14.045 -12.056 1.00 0.00 N ATOM 0 H GLN A 8 16.814 17.912 -13.639 1.00 0.00 H new ATOM 0 HA GLN A 8 15.021 17.222 -15.638 1.00 0.00 H new ATOM 0 HB2 GLN A 8 14.713 17.616 -12.647 1.00 0.00 H new ATOM 0 HB3 GLN A 8 13.390 17.048 -13.647 1.00 0.00 H new ATOM 0 HG2 GLN A 8 14.581 15.055 -14.289 1.00 0.00 H new ATOM 0 HG3 GLN A 8 16.116 15.691 -13.731 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.455 13.711 -12.890 1.00 0.00 H new ATOM 0 HE22 GLN A 8 13.754 13.611 -11.152 1.00 0.00 H new ATOM 128 N LYS A 9 14.294 20.155 -14.259 1.00 0.00 N ATOM 129 CA LYS A 9 13.532 21.378 -14.459 1.00 0.00 C ATOM 130 C LYS A 9 13.805 21.970 -15.852 1.00 0.00 C ATOM 131 O LYS A 9 12.865 22.349 -16.551 1.00 0.00 O ATOM 132 CB LYS A 9 13.838 22.361 -13.320 1.00 0.00 C ATOM 133 CG LYS A 9 13.254 21.852 -11.989 1.00 0.00 C ATOM 134 CD LYS A 9 13.978 22.399 -10.750 1.00 0.00 C ATOM 135 CE LYS A 9 14.045 23.928 -10.712 1.00 0.00 C ATOM 136 NZ LYS A 9 14.704 24.395 -9.478 1.00 0.00 N ATOM 0 H LYS A 9 14.914 20.179 -13.449 1.00 0.00 H new ATOM 0 HA LYS A 9 12.465 21.159 -14.428 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.916 22.490 -13.224 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.420 23.340 -13.556 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.201 22.128 -11.935 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.300 20.763 -11.975 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.470 22.042 -9.854 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.991 21.997 -10.723 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.591 24.294 -11.582 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.038 24.342 -10.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.783 25.432 -9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.140 24.107 -8.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.654 23.976 -9.412 1.00 0.00 H new ATOM 150 N GLN A 10 15.072 22.023 -16.281 1.00 0.00 N ATOM 151 CA GLN A 10 15.430 22.524 -17.604 1.00 0.00 C ATOM 152 C GLN A 10 14.778 21.665 -18.690 1.00 0.00 C ATOM 153 O GLN A 10 14.166 22.203 -19.609 1.00 0.00 O ATOM 154 CB GLN A 10 16.957 22.733 -17.753 1.00 0.00 C ATOM 155 CG GLN A 10 17.762 21.716 -18.583 1.00 0.00 C ATOM 156 CD GLN A 10 17.530 21.822 -20.089 1.00 0.00 C ATOM 157 OE1 GLN A 10 17.055 20.884 -20.715 1.00 0.00 O ATOM 158 NE2 GLN A 10 17.865 22.961 -20.687 1.00 0.00 N ATOM 0 H GLN A 10 15.870 21.721 -15.721 1.00 0.00 H new ATOM 0 HA GLN A 10 15.020 23.526 -17.735 1.00 0.00 H new ATOM 0 HB2 GLN A 10 17.115 23.718 -18.192 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.387 22.758 -16.752 1.00 0.00 H new ATOM 0 HG2 GLN A 10 18.824 21.855 -18.379 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.503 20.709 -18.256 1.00 0.00 H new ATOM 0 HE21 GLN A 10 18.259 23.727 -20.141 1.00 0.00 H new ATOM 0 HE22 GLN A 10 17.728 23.069 -21.692 1.00 0.00 H new ATOM 167 N GLU A 11 14.869 20.336 -18.574 1.00 0.00 N ATOM 168 CA GLU A 11 14.256 19.436 -19.545 1.00 0.00 C ATOM 169 C GLU A 11 12.748 19.694 -19.628 1.00 0.00 C ATOM 170 O GLU A 11 12.193 19.856 -20.715 1.00 0.00 O ATOM 171 CB GLU A 11 14.551 17.974 -19.178 1.00 0.00 C ATOM 172 CG GLU A 11 16.044 17.616 -19.287 1.00 0.00 C ATOM 173 CD GLU A 11 16.592 17.647 -20.714 1.00 0.00 C ATOM 174 OE1 GLU A 11 15.775 17.513 -21.652 1.00 0.00 O ATOM 175 OE2 GLU A 11 17.830 17.768 -20.837 1.00 0.00 O ATOM 0 H GLU A 11 15.362 19.864 -17.816 1.00 0.00 H new ATOM 0 HA GLU A 11 14.686 19.629 -20.528 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.211 17.785 -18.160 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.977 17.318 -19.832 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.619 18.310 -18.674 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.199 16.620 -18.872 1.00 0.00 H new ATOM 182 N ILE A 12 12.083 19.754 -18.471 1.00 0.00 N ATOM 183 CA ILE A 12 10.654 20.035 -18.393 1.00 0.00 C ATOM 184 C ILE A 12 10.358 21.397 -19.041 1.00 0.00 C ATOM 185 O ILE A 12 9.379 21.530 -19.773 1.00 0.00 O ATOM 186 CB ILE A 12 10.169 19.914 -16.934 1.00 0.00 C ATOM 187 CG1 ILE A 12 10.323 18.454 -16.457 1.00 0.00 C ATOM 188 CG2 ILE A 12 8.695 20.326 -16.793 1.00 0.00 C ATOM 189 CD1 ILE A 12 10.164 18.297 -14.941 1.00 0.00 C ATOM 0 H ILE A 12 12.524 19.608 -17.563 1.00 0.00 H new ATOM 0 HA ILE A 12 10.086 19.296 -18.959 1.00 0.00 H new ATOM 0 HB ILE A 12 10.777 20.583 -16.325 1.00 0.00 H new ATOM 0 HG12 ILE A 12 9.581 17.834 -16.960 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.304 18.083 -16.754 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.388 20.228 -15.752 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.575 21.362 -17.111 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.076 19.681 -17.416 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.283 17.248 -14.669 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.922 18.892 -14.432 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.173 18.639 -14.642 1.00 0.00 H new ATOM 201 N ARG A 13 11.202 22.406 -18.806 1.00 0.00 N ATOM 202 CA ARG A 13 11.047 23.703 -19.453 1.00 0.00 C ATOM 203 C ARG A 13 11.171 23.582 -20.977 1.00 0.00 C ATOM 204 O ARG A 13 10.326 24.109 -21.700 1.00 0.00 O ATOM 205 CB ARG A 13 12.018 24.733 -18.852 1.00 0.00 C ATOM 206 CG ARG A 13 11.831 26.140 -19.440 1.00 0.00 C ATOM 207 CD ARG A 13 10.528 26.821 -18.994 1.00 0.00 C ATOM 208 NE ARG A 13 10.036 27.748 -20.021 1.00 0.00 N ATOM 209 CZ ARG A 13 9.109 28.696 -19.825 1.00 0.00 C ATOM 210 NH1 ARG A 13 8.613 28.923 -18.602 1.00 0.00 N ATOM 211 NH2 ARG A 13 8.676 29.406 -20.870 1.00 0.00 N ATOM 0 H ARG A 13 11.998 22.345 -18.172 1.00 0.00 H new ATOM 0 HA ARG A 13 10.040 24.071 -19.257 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.875 24.773 -17.772 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.043 24.405 -19.026 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.676 26.763 -19.147 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.844 26.075 -20.528 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.770 26.064 -18.790 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.697 27.362 -18.063 1.00 0.00 H new ATOM 0 HE ARG A 13 10.431 27.664 -20.958 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.940 28.372 -17.809 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.908 29.647 -18.464 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.050 29.223 -21.801 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.971 30.131 -20.737 1.00 0.00 H new ATOM 225 N GLU A 14 12.192 22.886 -21.485 1.00 0.00 N ATOM 226 CA GLU A 14 12.328 22.677 -22.923 1.00 0.00 C ATOM 227 C GLU A 14 11.073 22.002 -23.485 1.00 0.00 C ATOM 228 O GLU A 14 10.505 22.480 -24.467 1.00 0.00 O ATOM 229 CB GLU A 14 13.594 21.877 -23.258 1.00 0.00 C ATOM 230 CG GLU A 14 14.866 22.698 -22.992 1.00 0.00 C ATOM 231 CD GLU A 14 16.136 22.017 -23.502 1.00 0.00 C ATOM 232 OE1 GLU A 14 16.023 20.890 -24.030 1.00 0.00 O ATOM 233 OE2 GLU A 14 17.201 22.659 -23.369 1.00 0.00 O ATOM 0 H GLU A 14 12.930 22.462 -20.923 1.00 0.00 H new ATOM 0 HA GLU A 14 12.432 23.652 -23.399 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.617 20.965 -22.662 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.568 21.574 -24.305 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.768 23.674 -23.468 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.960 22.874 -21.920 1.00 0.00 H new ATOM 240 N ALA A 15 10.623 20.915 -22.851 1.00 0.00 N ATOM 241 CA ALA A 15 9.397 20.231 -23.241 1.00 0.00 C ATOM 242 C ALA A 15 8.219 21.209 -23.279 1.00 0.00 C ATOM 243 O ALA A 15 7.499 21.279 -24.274 1.00 0.00 O ATOM 244 CB ALA A 15 9.121 19.060 -22.293 1.00 0.00 C ATOM 0 H ALA A 15 11.100 20.489 -22.056 1.00 0.00 H new ATOM 0 HA ALA A 15 9.523 19.830 -24.247 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.202 18.557 -22.594 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.951 18.355 -22.334 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.013 19.434 -21.275 1.00 0.00 H new ATOM 250 N PHE A 16 8.040 21.985 -22.206 1.00 0.00 N ATOM 251 CA PHE A 16 7.003 23.004 -22.119 1.00 0.00 C ATOM 252 C PHE A 16 7.054 23.934 -23.334 1.00 0.00 C ATOM 253 O PHE A 16 6.073 24.067 -24.066 1.00 0.00 O ATOM 254 CB PHE A 16 7.150 23.794 -20.812 1.00 0.00 C ATOM 255 CG PHE A 16 6.184 24.951 -20.671 1.00 0.00 C ATOM 256 CD1 PHE A 16 4.846 24.706 -20.323 1.00 0.00 C ATOM 257 CD2 PHE A 16 6.610 26.268 -20.934 1.00 0.00 C ATOM 258 CE1 PHE A 16 3.935 25.769 -20.219 1.00 0.00 C ATOM 259 CE2 PHE A 16 5.697 27.331 -20.836 1.00 0.00 C ATOM 260 CZ PHE A 16 4.367 27.084 -20.460 1.00 0.00 C ATOM 0 H PHE A 16 8.619 21.919 -21.369 1.00 0.00 H new ATOM 0 HA PHE A 16 6.029 22.515 -22.117 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.009 23.114 -19.972 1.00 0.00 H new ATOM 0 HB3 PHE A 16 8.169 24.176 -20.745 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.516 23.695 -20.134 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.636 26.460 -21.210 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.906 25.577 -19.955 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.018 28.340 -21.050 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.675 27.906 -20.356 1.00 0.00 H new ATOM 270 N ASP A 17 8.211 24.570 -23.548 1.00 0.00 N ATOM 271 CA ASP A 17 8.404 25.522 -24.632 1.00 0.00 C ATOM 272 C ASP A 17 8.109 24.870 -25.982 1.00 0.00 C ATOM 273 O ASP A 17 7.413 25.458 -26.804 1.00 0.00 O ATOM 274 CB ASP A 17 9.824 26.107 -24.600 1.00 0.00 C ATOM 275 CG ASP A 17 10.058 27.047 -23.419 1.00 0.00 C ATOM 276 OD1 ASP A 17 9.176 27.900 -23.172 1.00 0.00 O ATOM 277 OD2 ASP A 17 11.130 26.922 -22.789 1.00 0.00 O ATOM 0 H ASP A 17 9.039 24.434 -22.968 1.00 0.00 H new ATOM 0 HA ASP A 17 7.701 26.344 -24.494 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.546 25.291 -24.556 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.009 26.647 -25.529 1.00 0.00 H new ATOM 282 N LEU A 18 8.622 23.658 -26.213 1.00 0.00 N ATOM 283 CA LEU A 18 8.348 22.919 -27.437 1.00 0.00 C ATOM 284 C LEU A 18 6.844 22.750 -27.625 1.00 0.00 C ATOM 285 O LEU A 18 6.315 23.079 -28.683 1.00 0.00 O ATOM 286 CB LEU A 18 9.081 21.570 -27.427 1.00 0.00 C ATOM 287 CG LEU A 18 8.824 20.754 -28.710 1.00 0.00 C ATOM 288 CD1 LEU A 18 10.075 19.954 -29.074 1.00 0.00 C ATOM 289 CD2 LEU A 18 7.660 19.763 -28.561 1.00 0.00 C ATOM 0 H LEU A 18 9.234 23.169 -25.559 1.00 0.00 H new ATOM 0 HA LEU A 18 8.725 23.486 -28.288 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.152 21.742 -27.317 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.760 20.991 -26.561 1.00 0.00 H new ATOM 0 HG LEU A 18 8.568 21.474 -29.488 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.888 19.379 -29.981 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.908 20.637 -29.242 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.322 19.274 -28.258 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.525 19.217 -29.495 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.881 19.060 -27.758 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.746 20.308 -28.324 1.00 0.00 H new ATOM 301 N PHE A 19 6.155 22.222 -26.609 1.00 0.00 N ATOM 302 CA PHE A 19 4.720 22.008 -26.697 1.00 0.00 C ATOM 303 C PHE A 19 3.986 23.326 -26.937 1.00 0.00 C ATOM 304 O PHE A 19 3.025 23.359 -27.707 1.00 0.00 O ATOM 305 CB PHE A 19 4.194 21.311 -25.438 1.00 0.00 C ATOM 306 CG PHE A 19 4.682 19.894 -25.175 1.00 0.00 C ATOM 307 CD1 PHE A 19 4.875 18.980 -26.231 1.00 0.00 C ATOM 308 CD2 PHE A 19 4.756 19.436 -23.846 1.00 0.00 C ATOM 309 CE1 PHE A 19 5.191 17.638 -25.961 1.00 0.00 C ATOM 310 CE2 PHE A 19 5.024 18.082 -23.577 1.00 0.00 C ATOM 311 CZ PHE A 19 5.276 17.189 -24.633 1.00 0.00 C ATOM 0 H PHE A 19 6.572 21.938 -25.722 1.00 0.00 H new ATOM 0 HA PHE A 19 4.528 21.356 -27.549 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.457 21.925 -24.577 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.106 21.289 -25.493 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.779 19.314 -27.254 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.606 20.127 -23.030 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.369 16.951 -26.775 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.036 17.727 -22.557 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.534 16.161 -24.424 1.00 0.00 H new ATOM 321 N ASP A 20 4.443 24.423 -26.326 1.00 0.00 N ATOM 322 CA ASP A 20 3.943 25.758 -26.631 1.00 0.00 C ATOM 323 C ASP A 20 4.476 26.228 -27.993 1.00 0.00 C ATOM 324 O ASP A 20 5.116 27.273 -28.094 1.00 0.00 O ATOM 325 CB ASP A 20 4.312 26.729 -25.499 1.00 0.00 C ATOM 326 CG ASP A 20 3.698 28.116 -25.688 1.00 0.00 C ATOM 327 OD1 ASP A 20 2.855 28.271 -26.598 1.00 0.00 O ATOM 328 OD2 ASP A 20 4.086 29.015 -24.912 1.00 0.00 O ATOM 0 H ASP A 20 5.168 24.406 -25.609 1.00 0.00 H new ATOM 0 HA ASP A 20 2.856 25.732 -26.700 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.978 26.315 -24.548 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.397 26.821 -25.444 1.00 0.00 H new ATOM 333 N THR A 21 4.161 25.483 -29.057 1.00 0.00 N ATOM 334 CA THR A 21 4.523 25.813 -30.427 1.00 0.00 C ATOM 335 C THR A 21 4.072 27.232 -30.792 1.00 0.00 C ATOM 336 O THR A 21 4.769 27.941 -31.514 1.00 0.00 O ATOM 337 CB THR A 21 3.924 24.773 -31.388 1.00 0.00 C ATOM 338 OG1 THR A 21 2.516 24.695 -31.256 1.00 0.00 O ATOM 339 CG2 THR A 21 4.510 23.375 -31.163 1.00 0.00 C ATOM 0 H THR A 21 3.634 24.613 -28.981 1.00 0.00 H new ATOM 0 HA THR A 21 5.609 25.787 -30.518 1.00 0.00 H new ATOM 0 HB THR A 21 4.182 25.111 -32.392 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.241 25.126 -30.420 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.057 22.674 -31.864 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.588 23.402 -31.322 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.302 23.053 -30.143 1.00 0.00 H new ATOM 377 N GLY A 25 3.338 31.582 -24.283 1.00 0.00 N ATOM 378 CA GLY A 25 3.830 31.615 -22.913 1.00 0.00 C ATOM 379 C GLY A 25 3.093 30.586 -22.054 1.00 0.00 C ATOM 380 O GLY A 25 3.494 30.321 -20.921 1.00 0.00 O ATOM 0 HA2 GLY A 25 4.900 31.409 -22.900 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.692 32.612 -22.495 1.00 0.00 H new ATOM 384 N THR A 26 2.021 30.000 -22.593 1.00 0.00 N ATOM 385 CA THR A 26 1.175 29.010 -21.959 1.00 0.00 C ATOM 386 C THR A 26 0.808 27.988 -23.041 1.00 0.00 C ATOM 387 O THR A 26 0.702 28.353 -24.213 1.00 0.00 O ATOM 388 CB THR A 26 -0.037 29.708 -21.331 1.00 0.00 C ATOM 389 OG1 THR A 26 -0.800 30.365 -22.320 1.00 0.00 O ATOM 390 CG2 THR A 26 0.353 30.760 -20.288 1.00 0.00 C ATOM 0 H THR A 26 1.710 30.223 -23.539 1.00 0.00 H new ATOM 0 HA THR A 26 1.671 28.485 -21.143 1.00 0.00 H new ATOM 0 HB THR A 26 -0.609 28.918 -20.844 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.974 31.288 -22.040 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.547 31.219 -19.880 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.915 30.284 -19.484 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.970 31.526 -20.757 1.00 0.00 H new ATOM 398 N ILE A 27 0.674 26.709 -22.680 1.00 0.00 N ATOM 399 CA ILE A 27 0.317 25.652 -23.627 1.00 0.00 C ATOM 400 C ILE A 27 -1.201 25.670 -23.778 1.00 0.00 C ATOM 401 O ILE A 27 -1.894 25.476 -22.783 1.00 0.00 O ATOM 402 CB ILE A 27 0.807 24.289 -23.110 1.00 0.00 C ATOM 403 CG1 ILE A 27 2.340 24.266 -23.120 1.00 0.00 C ATOM 404 CG2 ILE A 27 0.284 23.128 -23.971 1.00 0.00 C ATOM 405 CD1 ILE A 27 2.881 23.013 -22.439 1.00 0.00 C ATOM 0 H ILE A 27 0.810 26.379 -21.725 1.00 0.00 H new ATOM 0 HA ILE A 27 0.790 25.819 -24.595 1.00 0.00 H new ATOM 0 HB ILE A 27 0.425 24.159 -22.098 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.700 24.307 -24.148 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.722 25.152 -22.613 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.653 22.184 -23.571 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.806 23.127 -23.957 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.633 23.249 -24.996 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.971 23.027 -22.463 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.541 22.986 -21.404 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.518 22.129 -22.963 1.00 0.00 H new ATOM 417 N ASP A 28 -1.738 25.888 -24.981 1.00 0.00 N ATOM 418 CA ASP A 28 -3.178 25.798 -25.201 1.00 0.00 C ATOM 419 C ASP A 28 -3.651 24.349 -25.057 1.00 0.00 C ATOM 420 O ASP A 28 -2.927 23.435 -25.448 1.00 0.00 O ATOM 421 CB ASP A 28 -3.537 26.360 -26.582 1.00 0.00 C ATOM 422 CG ASP A 28 -5.045 26.331 -26.815 1.00 0.00 C ATOM 423 OD1 ASP A 28 -5.526 25.278 -27.290 1.00 0.00 O ATOM 424 OD2 ASP A 28 -5.693 27.350 -26.498 1.00 0.00 O ATOM 0 H ASP A 28 -1.198 26.127 -25.812 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.689 26.395 -24.446 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.173 27.384 -26.667 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.036 25.779 -27.356 1.00 0.00 H new ATOM 429 N ALA A 29 -4.870 24.133 -24.550 1.00 0.00 N ATOM 430 CA ALA A 29 -5.507 22.816 -24.488 1.00 0.00 C ATOM 431 C ALA A 29 -5.213 21.942 -25.720 1.00 0.00 C ATOM 432 O ALA A 29 -4.820 20.786 -25.581 1.00 0.00 O ATOM 433 CB ALA A 29 -7.015 22.999 -24.303 1.00 0.00 C ATOM 0 H ALA A 29 -5.449 24.880 -24.166 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.083 22.284 -23.636 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.497 22.022 -24.256 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.205 23.542 -23.377 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.419 23.563 -25.144 1.00 0.00 H new ATOM 439 N LYS A 30 -5.373 22.494 -26.927 1.00 0.00 N ATOM 440 CA LYS A 30 -5.088 21.782 -28.170 1.00 0.00 C ATOM 441 C LYS A 30 -3.630 21.307 -28.216 1.00 0.00 C ATOM 442 O LYS A 30 -3.358 20.144 -28.513 1.00 0.00 O ATOM 443 CB LYS A 30 -5.407 22.686 -29.368 1.00 0.00 C ATOM 444 CG LYS A 30 -6.905 23.023 -29.435 1.00 0.00 C ATOM 445 CD LYS A 30 -7.255 23.892 -30.652 1.00 0.00 C ATOM 446 CE LYS A 30 -6.710 25.320 -30.523 1.00 0.00 C ATOM 447 NZ LYS A 30 -7.157 26.166 -31.644 1.00 0.00 N ATOM 0 H LYS A 30 -5.704 23.449 -27.066 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.721 20.896 -28.217 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.829 23.607 -29.295 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.103 22.191 -30.290 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.481 22.099 -29.474 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.199 23.544 -28.524 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.851 23.431 -31.553 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.338 23.928 -30.771 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.043 25.755 -29.581 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.621 25.295 -30.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.773 27.126 -31.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.818 25.762 -32.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.196 26.208 -31.654 1.00 0.00 H new ATOM 461 N GLU A 31 -2.687 22.199 -27.905 1.00 0.00 N ATOM 462 CA GLU A 31 -1.273 21.861 -27.843 1.00 0.00 C ATOM 463 C GLU A 31 -1.035 20.780 -26.781 1.00 0.00 C ATOM 464 O GLU A 31 -0.241 19.866 -26.991 1.00 0.00 O ATOM 465 CB GLU A 31 -0.436 23.110 -27.545 1.00 0.00 C ATOM 466 CG GLU A 31 -0.500 24.168 -28.654 1.00 0.00 C ATOM 467 CD GLU A 31 0.318 25.402 -28.277 1.00 0.00 C ATOM 468 OE1 GLU A 31 -0.034 26.017 -27.245 1.00 0.00 O ATOM 469 OE2 GLU A 31 1.279 25.704 -29.020 1.00 0.00 O ATOM 0 H GLU A 31 -2.888 23.176 -27.690 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.963 21.468 -28.811 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.779 23.553 -26.610 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.602 22.815 -27.395 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.123 23.747 -29.586 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.537 24.454 -28.830 1.00 0.00 H new ATOM 476 N LEU A 32 -1.726 20.866 -25.641 1.00 0.00 N ATOM 477 CA LEU A 32 -1.622 19.839 -24.611 1.00 0.00 C ATOM 478 C LEU A 32 -2.130 18.491 -25.141 1.00 0.00 C ATOM 479 O LEU A 32 -1.528 17.455 -24.874 1.00 0.00 O ATOM 480 CB LEU A 32 -2.359 20.256 -23.331 1.00 0.00 C ATOM 481 CG LEU A 32 -1.780 19.557 -22.086 1.00 0.00 C ATOM 482 CD1 LEU A 32 -0.486 20.223 -21.595 1.00 0.00 C ATOM 483 CD2 LEU A 32 -2.833 19.559 -20.972 1.00 0.00 C ATOM 0 H LEU A 32 -2.359 21.633 -25.412 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.570 19.722 -24.352 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.289 21.337 -23.207 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.417 20.013 -23.425 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.526 18.533 -22.361 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.116 19.695 -20.716 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.265 20.185 -22.384 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.687 21.262 -21.336 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.429 19.065 -20.088 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.099 20.587 -20.724 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.722 19.026 -21.310 1.00 0.00 H new ATOM 495 N LYS A 33 -3.227 18.487 -25.902 1.00 0.00 N ATOM 496 CA LYS A 33 -3.716 17.278 -26.553 1.00 0.00 C ATOM 497 C LYS A 33 -2.673 16.731 -27.530 1.00 0.00 C ATOM 498 O LYS A 33 -2.376 15.539 -27.492 1.00 0.00 O ATOM 499 CB LYS A 33 -5.088 17.532 -27.189 1.00 0.00 C ATOM 500 CG LYS A 33 -5.705 16.232 -27.727 1.00 0.00 C ATOM 501 CD LYS A 33 -7.094 16.452 -28.342 1.00 0.00 C ATOM 502 CE LYS A 33 -8.144 16.849 -27.296 1.00 0.00 C ATOM 503 NZ LYS A 33 -9.491 16.915 -27.891 1.00 0.00 N ATOM 0 H LYS A 33 -3.794 19.316 -26.081 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.866 16.496 -25.809 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.756 17.976 -26.451 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.987 18.252 -28.001 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.042 15.803 -28.478 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.780 15.507 -26.917 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.032 17.230 -29.103 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.414 15.539 -28.845 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.139 16.127 -26.480 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.885 17.817 -26.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.180 17.186 -27.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.499 17.622 -28.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.745 15.984 -28.279 1.00 0.00 H new ATOM 517 N VAL A 34 -2.089 17.582 -28.381 1.00 0.00 N ATOM 518 CA VAL A 34 -0.983 17.174 -29.247 1.00 0.00 C ATOM 519 C VAL A 34 0.128 16.525 -28.414 1.00 0.00 C ATOM 520 O VAL A 34 0.584 15.428 -28.733 1.00 0.00 O ATOM 521 CB VAL A 34 -0.467 18.368 -30.074 1.00 0.00 C ATOM 522 CG1 VAL A 34 0.851 18.042 -30.792 1.00 0.00 C ATOM 523 CG2 VAL A 34 -1.507 18.782 -31.124 1.00 0.00 C ATOM 0 H VAL A 34 -2.366 18.558 -28.487 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.342 16.428 -29.956 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.291 19.185 -29.374 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.179 18.911 -31.363 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.612 17.783 -30.056 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.699 17.200 -31.468 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.127 19.626 -31.699 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.701 17.944 -31.794 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.433 19.070 -30.626 1.00 0.00 H new ATOM 533 N ALA A 35 0.556 17.193 -27.339 1.00 0.00 N ATOM 534 CA ALA A 35 1.571 16.676 -26.432 1.00 0.00 C ATOM 535 C ALA A 35 1.183 15.284 -25.936 1.00 0.00 C ATOM 536 O ALA A 35 1.955 14.341 -26.069 1.00 0.00 O ATOM 537 CB ALA A 35 1.780 17.646 -25.266 1.00 0.00 C ATOM 0 H ALA A 35 0.202 18.113 -27.077 1.00 0.00 H new ATOM 0 HA ALA A 35 2.515 16.586 -26.969 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.541 17.249 -24.594 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.104 18.613 -25.651 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.844 17.768 -24.722 1.00 0.00 H new ATOM 543 N MET A 36 -0.018 15.140 -25.381 1.00 0.00 N ATOM 544 CA MET A 36 -0.524 13.869 -24.886 1.00 0.00 C ATOM 545 C MET A 36 -0.516 12.790 -25.972 1.00 0.00 C ATOM 546 O MET A 36 -0.046 11.680 -25.725 1.00 0.00 O ATOM 547 CB MET A 36 -1.890 14.091 -24.226 1.00 0.00 C ATOM 548 CG MET A 36 -1.660 14.574 -22.789 1.00 0.00 C ATOM 549 SD MET A 36 -3.146 14.845 -21.801 1.00 0.00 S ATOM 550 CE MET A 36 -3.819 16.267 -22.673 1.00 0.00 C ATOM 0 H MET A 36 -0.672 15.914 -25.263 1.00 0.00 H new ATOM 0 HA MET A 36 0.144 13.480 -24.117 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.467 14.827 -24.786 1.00 0.00 H new ATOM 0 HB3 MET A 36 -2.467 13.166 -24.228 1.00 0.00 H new ATOM 0 HG2 MET A 36 -1.035 13.843 -22.276 1.00 0.00 H new ATOM 0 HG3 MET A 36 -1.096 15.506 -22.825 1.00 0.00 H new ATOM 0 HE1 MET A 36 -4.634 16.698 -22.092 1.00 0.00 H new ATOM 0 HE2 MET A 36 -3.037 17.014 -22.810 1.00 0.00 H new ATOM 0 HE3 MET A 36 -4.194 15.952 -23.647 1.00 0.00 H new ATOM 560 N ARG A 37 -0.989 13.101 -27.180 1.00 0.00 N ATOM 561 CA ARG A 37 -0.871 12.185 -28.309 1.00 0.00 C ATOM 562 C ARG A 37 0.590 11.769 -28.520 1.00 0.00 C ATOM 563 O ARG A 37 0.886 10.578 -28.574 1.00 0.00 O ATOM 564 CB ARG A 37 -1.490 12.783 -29.570 1.00 0.00 C ATOM 565 CG ARG A 37 -3.018 12.799 -29.427 1.00 0.00 C ATOM 566 CD ARG A 37 -3.671 12.935 -30.797 1.00 0.00 C ATOM 567 NE ARG A 37 -3.392 14.243 -31.403 1.00 0.00 N ATOM 568 CZ ARG A 37 -3.833 14.624 -32.609 1.00 0.00 C ATOM 569 NH1 ARG A 37 -4.558 13.783 -33.356 1.00 0.00 N ATOM 570 NH2 ARG A 37 -3.548 15.847 -33.067 1.00 0.00 N ATOM 0 H ARG A 37 -1.457 13.981 -27.399 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.435 11.281 -28.080 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.117 13.795 -29.727 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.201 12.198 -30.443 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.355 11.882 -28.944 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.322 13.627 -28.787 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.308 12.145 -31.454 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.748 12.800 -30.702 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.826 14.904 -30.871 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.776 12.850 -33.007 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.893 14.075 -34.274 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.995 16.489 -32.498 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.883 16.139 -33.985 1.00 0.00 H new ATOM 584 N ALA A 38 1.513 12.731 -28.596 1.00 0.00 N ATOM 585 CA ALA A 38 2.938 12.440 -28.738 1.00 0.00 C ATOM 586 C ALA A 38 3.457 11.561 -27.590 1.00 0.00 C ATOM 587 O ALA A 38 4.272 10.670 -27.810 1.00 0.00 O ATOM 588 CB ALA A 38 3.735 13.743 -28.851 1.00 0.00 C ATOM 0 H ALA A 38 1.294 13.727 -28.561 1.00 0.00 H new ATOM 0 HA ALA A 38 3.077 11.870 -29.657 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.795 13.513 -28.956 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.397 14.302 -29.723 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.581 14.343 -27.954 1.00 0.00 H new ATOM 594 N LEU A 39 2.965 11.794 -26.371 1.00 0.00 N ATOM 595 CA LEU A 39 3.283 11.010 -25.181 1.00 0.00 C ATOM 596 C LEU A 39 2.572 9.645 -25.175 1.00 0.00 C ATOM 597 O LEU A 39 2.746 8.878 -24.231 1.00 0.00 O ATOM 598 CB LEU A 39 2.903 11.810 -23.922 1.00 0.00 C ATOM 599 CG LEU A 39 3.716 13.100 -23.702 1.00 0.00 C ATOM 600 CD1 LEU A 39 2.962 14.037 -22.744 1.00 0.00 C ATOM 601 CD2 LEU A 39 5.100 12.782 -23.124 1.00 0.00 C ATOM 0 H LEU A 39 2.315 12.557 -26.182 1.00 0.00 H new ATOM 0 HA LEU A 39 4.355 10.814 -25.189 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.846 12.070 -23.980 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.026 11.167 -23.050 1.00 0.00 H new ATOM 0 HG LEU A 39 3.846 13.590 -24.667 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.543 14.947 -22.593 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.993 14.292 -23.172 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.815 13.537 -21.787 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.655 13.709 -22.978 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.986 12.272 -22.167 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.644 12.139 -23.816 1.00 0.00 H new ATOM 613 N GLY A 40 1.766 9.325 -26.193 1.00 0.00 N ATOM 614 CA GLY A 40 1.107 8.033 -26.321 1.00 0.00 C ATOM 615 C GLY A 40 -0.117 7.897 -25.413 1.00 0.00 C ATOM 616 O GLY A 40 -0.514 6.783 -25.078 1.00 0.00 O ATOM 0 H GLY A 40 1.554 9.967 -26.957 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.802 7.887 -27.357 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.819 7.242 -26.084 1.00 0.00 H new ATOM 620 N PHE A 41 -0.743 9.014 -25.035 1.00 0.00 N ATOM 621 CA PHE A 41 -2.031 8.997 -24.351 1.00 0.00 C ATOM 622 C PHE A 41 -3.138 8.712 -25.367 1.00 0.00 C ATOM 623 O PHE A 41 -2.945 8.857 -26.572 1.00 0.00 O ATOM 624 CB PHE A 41 -2.328 10.369 -23.728 1.00 0.00 C ATOM 625 CG PHE A 41 -1.612 10.735 -22.435 1.00 0.00 C ATOM 626 CD1 PHE A 41 -0.208 10.680 -22.343 1.00 0.00 C ATOM 627 CD2 PHE A 41 -2.354 11.277 -21.365 1.00 0.00 C ATOM 628 CE1 PHE A 41 0.446 11.163 -21.196 1.00 0.00 C ATOM 629 CE2 PHE A 41 -1.698 11.769 -20.223 1.00 0.00 C ATOM 630 CZ PHE A 41 -0.296 11.721 -20.141 1.00 0.00 C ATOM 0 H PHE A 41 -0.371 9.950 -25.195 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.995 8.232 -23.576 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.090 11.132 -24.470 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.401 10.428 -23.544 1.00 0.00 H new ATOM 0 HD1 PHE A 41 0.369 10.265 -23.157 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.432 11.314 -21.423 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.522 11.105 -21.125 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.272 12.184 -19.408 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.210 12.112 -19.270 1.00 0.00 H new ATOM 640 N GLU A 42 -4.326 8.384 -24.854 1.00 0.00 N ATOM 641 CA GLU A 42 -5.557 8.294 -25.621 1.00 0.00 C ATOM 642 C GLU A 42 -6.417 9.491 -25.197 1.00 0.00 C ATOM 643 O GLU A 42 -6.853 9.502 -24.048 1.00 0.00 O ATOM 644 CB GLU A 42 -6.269 6.977 -25.279 1.00 0.00 C ATOM 645 CG GLU A 42 -5.452 5.750 -25.704 1.00 0.00 C ATOM 646 CD GLU A 42 -6.180 4.456 -25.350 1.00 0.00 C ATOM 647 OE1 GLU A 42 -7.299 4.273 -25.877 1.00 0.00 O ATOM 648 OE2 GLU A 42 -5.616 3.682 -24.546 1.00 0.00 O ATOM 0 H GLU A 42 -4.455 8.169 -23.865 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.372 8.310 -26.695 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.454 6.934 -24.206 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.241 6.953 -25.772 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.268 5.786 -26.778 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.479 5.769 -25.213 1.00 0.00 H new ATOM 655 N PRO A 43 -6.631 10.507 -26.054 1.00 0.00 N ATOM 656 CA PRO A 43 -7.495 11.656 -25.786 1.00 0.00 C ATOM 657 C PRO A 43 -8.966 11.333 -25.471 1.00 0.00 C ATOM 658 O PRO A 43 -9.877 11.731 -26.196 1.00 0.00 O ATOM 659 CB PRO A 43 -7.357 12.563 -27.013 1.00 0.00 C ATOM 660 CG PRO A 43 -5.924 12.298 -27.459 1.00 0.00 C ATOM 661 CD PRO A 43 -5.772 10.799 -27.192 1.00 0.00 C ATOM 0 HA PRO A 43 -7.169 12.134 -24.862 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.078 12.307 -27.790 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.517 13.612 -26.763 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.774 12.541 -28.511 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.205 12.888 -26.890 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.067 10.215 -28.064 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.735 10.544 -26.974 1.00 0.00 H new ATOM 669 N LYS A 44 -9.215 10.670 -24.343 1.00 0.00 N ATOM 670 CA LYS A 44 -10.541 10.442 -23.804 1.00 0.00 C ATOM 671 C LYS A 44 -11.089 11.789 -23.334 1.00 0.00 C ATOM 672 O LYS A 44 -10.859 12.186 -22.194 1.00 0.00 O ATOM 673 CB LYS A 44 -10.449 9.420 -22.661 1.00 0.00 C ATOM 674 CG LYS A 44 -10.019 8.038 -23.171 1.00 0.00 C ATOM 675 CD LYS A 44 -9.795 7.086 -21.991 1.00 0.00 C ATOM 676 CE LYS A 44 -9.347 5.709 -22.494 1.00 0.00 C ATOM 677 NZ LYS A 44 -9.109 4.781 -21.375 1.00 0.00 N ATOM 0 H LYS A 44 -8.475 10.268 -23.768 1.00 0.00 H new ATOM 0 HA LYS A 44 -11.219 10.031 -24.552 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.736 9.771 -21.915 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -11.416 9.340 -22.165 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.783 7.633 -23.835 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.103 8.126 -23.756 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.041 7.498 -21.321 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.715 6.988 -21.414 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.108 5.296 -23.156 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.436 5.813 -23.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.807 3.858 -21.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.365 5.165 -20.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.986 4.664 -20.829 1.00 0.00 H new ATOM 691 N LYS A 45 -11.777 12.495 -24.236 1.00 0.00 N ATOM 692 CA LYS A 45 -12.277 13.860 -24.088 1.00 0.00 C ATOM 693 C LYS A 45 -12.653 14.233 -22.649 1.00 0.00 C ATOM 694 O LYS A 45 -12.200 15.252 -22.133 1.00 0.00 O ATOM 695 CB LYS A 45 -13.487 14.064 -25.012 1.00 0.00 C ATOM 696 CG LYS A 45 -13.147 13.834 -26.492 1.00 0.00 C ATOM 697 CD LYS A 45 -14.294 14.272 -27.413 1.00 0.00 C ATOM 698 CE LYS A 45 -15.572 13.455 -27.179 1.00 0.00 C ATOM 699 NZ LYS A 45 -16.608 13.787 -28.171 1.00 0.00 N ATOM 0 H LYS A 45 -12.013 12.101 -25.147 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.458 14.522 -24.368 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -14.284 13.382 -24.716 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.870 15.076 -24.884 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.243 14.387 -26.748 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.932 12.778 -26.656 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.506 15.329 -27.249 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -13.983 14.167 -28.452 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.341 12.391 -27.233 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.951 13.648 -26.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.460 13.219 -27.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.844 14.797 -28.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.253 13.579 -29.126 1.00 0.00 H new ATOM 713 N GLU A 46 -13.484 13.420 -21.996 1.00 0.00 N ATOM 714 CA GLU A 46 -13.950 13.673 -20.640 1.00 0.00 C ATOM 715 C GLU A 46 -12.771 13.690 -19.657 1.00 0.00 C ATOM 716 O GLU A 46 -12.636 14.606 -18.849 1.00 0.00 O ATOM 717 CB GLU A 46 -14.992 12.617 -20.235 1.00 0.00 C ATOM 718 CG GLU A 46 -16.287 12.672 -21.068 1.00 0.00 C ATOM 719 CD GLU A 46 -16.133 12.228 -22.524 1.00 0.00 C ATOM 720 OE1 GLU A 46 -15.217 11.417 -22.787 1.00 0.00 O ATOM 721 OE2 GLU A 46 -16.921 12.728 -23.356 1.00 0.00 O ATOM 0 H GLU A 46 -13.854 12.560 -22.401 1.00 0.00 H new ATOM 0 HA GLU A 46 -14.424 14.654 -20.608 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -14.549 11.626 -20.334 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -15.242 12.751 -19.182 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -17.038 12.043 -20.589 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -16.669 13.693 -21.053 1.00 0.00 H new ATOM 728 N GLU A 47 -11.915 12.668 -19.730 1.00 0.00 N ATOM 729 CA GLU A 47 -10.732 12.536 -18.892 1.00 0.00 C ATOM 730 C GLU A 47 -9.804 13.727 -19.136 1.00 0.00 C ATOM 731 O GLU A 47 -9.330 14.359 -18.194 1.00 0.00 O ATOM 732 CB GLU A 47 -10.044 11.203 -19.224 1.00 0.00 C ATOM 733 CG GLU A 47 -8.896 10.847 -18.275 1.00 0.00 C ATOM 734 CD GLU A 47 -8.249 9.532 -18.705 1.00 0.00 C ATOM 735 OE1 GLU A 47 -7.455 9.580 -19.669 1.00 0.00 O ATOM 736 OE2 GLU A 47 -8.585 8.501 -18.084 1.00 0.00 O ATOM 0 H GLU A 47 -12.031 11.897 -20.387 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.001 12.534 -17.836 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -10.786 10.405 -19.197 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.660 11.247 -20.243 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.153 11.644 -18.275 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.270 10.761 -17.255 1.00 0.00 H new ATOM 743 N ILE A 48 -9.566 14.037 -20.414 1.00 0.00 N ATOM 744 CA ILE A 48 -8.759 15.176 -20.830 1.00 0.00 C ATOM 745 C ILE A 48 -9.306 16.458 -20.195 1.00 0.00 C ATOM 746 O ILE A 48 -8.565 17.191 -19.545 1.00 0.00 O ATOM 747 CB ILE A 48 -8.720 15.247 -22.370 1.00 0.00 C ATOM 748 CG1 ILE A 48 -7.989 14.040 -22.984 1.00 0.00 C ATOM 749 CG2 ILE A 48 -8.114 16.563 -22.874 1.00 0.00 C ATOM 750 CD1 ILE A 48 -6.465 14.107 -22.843 1.00 0.00 C ATOM 0 H ILE A 48 -9.935 13.494 -21.194 1.00 0.00 H new ATOM 0 HA ILE A 48 -7.732 15.059 -20.484 1.00 0.00 H new ATOM 0 HB ILE A 48 -9.757 15.213 -22.703 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -8.349 13.128 -22.509 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -8.245 13.971 -24.041 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -8.108 16.567 -23.964 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -8.710 17.400 -22.512 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -7.093 16.658 -22.505 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -6.018 13.223 -23.299 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -6.092 15.001 -23.343 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -6.199 14.145 -21.787 1.00 0.00 H new ATOM 762 N LYS A 49 -10.601 16.731 -20.375 1.00 0.00 N ATOM 763 CA LYS A 49 -11.250 17.913 -19.853 1.00 0.00 C ATOM 764 C LYS A 49 -11.091 17.981 -18.334 1.00 0.00 C ATOM 765 O LYS A 49 -10.698 19.021 -17.806 1.00 0.00 O ATOM 766 CB LYS A 49 -12.716 17.877 -20.299 1.00 0.00 C ATOM 767 CG LYS A 49 -13.563 19.018 -19.735 1.00 0.00 C ATOM 768 CD LYS A 49 -13.036 20.430 -20.047 1.00 0.00 C ATOM 769 CE LYS A 49 -12.846 20.700 -21.546 1.00 0.00 C ATOM 770 NZ LYS A 49 -14.089 20.483 -22.308 1.00 0.00 N ATOM 0 H LYS A 49 -11.229 16.120 -20.898 1.00 0.00 H new ATOM 0 HA LYS A 49 -10.790 18.821 -20.242 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -12.755 17.912 -21.388 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -13.155 16.927 -19.995 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.576 18.929 -20.128 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.630 18.901 -18.653 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -13.730 21.165 -19.639 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -12.083 20.574 -19.537 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -12.507 21.726 -21.689 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.064 20.049 -21.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.935 20.741 -23.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.363 19.481 -22.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -14.847 21.073 -21.911 1.00 0.00 H new ATOM 784 N LYS A 50 -11.391 16.886 -17.629 1.00 0.00 N ATOM 785 CA LYS A 50 -11.230 16.819 -16.184 1.00 0.00 C ATOM 786 C LYS A 50 -9.795 17.183 -15.793 1.00 0.00 C ATOM 787 O LYS A 50 -9.593 18.124 -15.024 1.00 0.00 O ATOM 788 CB LYS A 50 -11.632 15.432 -15.669 1.00 0.00 C ATOM 789 CG LYS A 50 -13.153 15.245 -15.731 1.00 0.00 C ATOM 790 CD LYS A 50 -13.523 13.782 -15.459 1.00 0.00 C ATOM 791 CE LYS A 50 -15.042 13.594 -15.545 1.00 0.00 C ATOM 792 NZ LYS A 50 -15.423 12.192 -15.308 1.00 0.00 N ATOM 0 H LYS A 50 -11.750 16.028 -18.047 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.891 17.547 -15.713 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.142 14.662 -16.265 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.288 15.307 -14.642 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.635 15.891 -14.998 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.523 15.544 -16.712 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.028 13.134 -16.182 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.168 13.487 -14.471 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.532 14.235 -14.812 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.394 13.907 -16.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.457 12.097 -15.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.974 11.585 -16.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.108 11.902 -14.360 1.00 0.00 H new ATOM 806 N MET A 51 -8.802 16.465 -16.331 1.00 0.00 N ATOM 807 CA MET A 51 -7.402 16.723 -16.047 1.00 0.00 C ATOM 808 C MET A 51 -7.076 18.200 -16.276 1.00 0.00 C ATOM 809 O MET A 51 -6.599 18.878 -15.367 1.00 0.00 O ATOM 810 CB MET A 51 -6.521 15.818 -16.920 1.00 0.00 C ATOM 811 CG MET A 51 -5.070 15.869 -16.428 1.00 0.00 C ATOM 812 SD MET A 51 -3.781 15.414 -17.618 1.00 0.00 S ATOM 813 CE MET A 51 -3.932 16.774 -18.800 1.00 0.00 C ATOM 0 H MET A 51 -8.956 15.690 -16.975 1.00 0.00 H new ATOM 0 HA MET A 51 -7.199 16.496 -15.000 1.00 0.00 H new ATOM 0 HB2 MET A 51 -6.890 14.793 -16.884 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.573 16.140 -17.960 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.866 16.881 -16.078 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.982 15.210 -15.564 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.051 16.797 -19.442 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.823 16.628 -19.411 1.00 0.00 H new ATOM 0 HE3 MET A 51 -4.013 17.718 -18.260 1.00 0.00 H new ATOM 823 N ILE A 52 -7.334 18.696 -17.490 1.00 0.00 N ATOM 824 CA ILE A 52 -7.080 20.082 -17.851 1.00 0.00 C ATOM 825 C ILE A 52 -7.699 21.005 -16.807 1.00 0.00 C ATOM 826 O ILE A 52 -7.008 21.871 -16.286 1.00 0.00 O ATOM 827 CB ILE A 52 -7.578 20.369 -19.284 1.00 0.00 C ATOM 828 CG1 ILE A 52 -6.594 19.723 -20.278 1.00 0.00 C ATOM 829 CG2 ILE A 52 -7.712 21.875 -19.564 1.00 0.00 C ATOM 830 CD1 ILE A 52 -7.038 19.835 -21.738 1.00 0.00 C ATOM 0 H ILE A 52 -7.727 18.139 -18.249 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.007 20.274 -17.857 1.00 0.00 H new ATOM 0 HB ILE A 52 -8.574 19.942 -19.399 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -5.617 20.193 -20.167 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -6.472 18.670 -20.024 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -8.065 22.025 -20.584 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -8.425 22.313 -18.865 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.741 22.356 -19.442 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.298 19.359 -22.381 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -8.001 19.340 -21.865 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -7.132 20.886 -22.010 1.00 0.00 H new ATOM 842 N SER A 53 -8.975 20.813 -16.470 1.00 0.00 N ATOM 843 CA SER A 53 -9.645 21.656 -15.492 1.00 0.00 C ATOM 844 C SER A 53 -8.930 21.621 -14.140 1.00 0.00 C ATOM 845 O SER A 53 -8.648 22.674 -13.576 1.00 0.00 O ATOM 846 CB SER A 53 -11.117 21.254 -15.360 1.00 0.00 C ATOM 847 OG SER A 53 -11.745 21.288 -16.627 1.00 0.00 O ATOM 0 H SER A 53 -9.562 20.078 -16.864 1.00 0.00 H new ATOM 0 HA SER A 53 -9.606 22.686 -15.846 1.00 0.00 H new ATOM 0 HB2 SER A 53 -11.192 20.253 -14.935 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.627 21.931 -14.674 1.00 0.00 H new ATOM 0 HG SER A 53 -11.475 20.502 -17.147 1.00 0.00 H new ATOM 853 N GLU A 54 -8.619 20.426 -13.629 1.00 0.00 N ATOM 854 CA GLU A 54 -7.905 20.292 -12.366 1.00 0.00 C ATOM 855 C GLU A 54 -6.568 21.042 -12.406 1.00 0.00 C ATOM 856 O GLU A 54 -6.223 21.736 -11.454 1.00 0.00 O ATOM 857 CB GLU A 54 -7.697 18.811 -12.016 1.00 0.00 C ATOM 858 CG GLU A 54 -9.013 18.079 -11.705 1.00 0.00 C ATOM 859 CD GLU A 54 -9.729 18.642 -10.480 1.00 0.00 C ATOM 860 OE1 GLU A 54 -9.063 18.738 -9.427 1.00 0.00 O ATOM 861 OE2 GLU A 54 -10.929 18.965 -10.619 1.00 0.00 O ATOM 0 H GLU A 54 -8.853 19.539 -14.075 1.00 0.00 H new ATOM 0 HA GLU A 54 -8.514 20.743 -11.583 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.198 18.313 -12.847 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.033 18.736 -11.155 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.674 18.147 -12.569 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.806 17.021 -11.544 1.00 0.00 H new ATOM 868 N ILE A 55 -5.806 20.904 -13.494 1.00 0.00 N ATOM 869 CA ILE A 55 -4.511 21.564 -13.624 1.00 0.00 C ATOM 870 C ILE A 55 -4.679 23.079 -13.823 1.00 0.00 C ATOM 871 O ILE A 55 -3.854 23.868 -13.358 1.00 0.00 O ATOM 872 CB ILE A 55 -3.723 20.918 -14.784 1.00 0.00 C ATOM 873 CG1 ILE A 55 -3.429 19.422 -14.557 1.00 0.00 C ATOM 874 CG2 ILE A 55 -2.415 21.663 -15.074 1.00 0.00 C ATOM 875 CD1 ILE A 55 -2.522 19.115 -13.360 1.00 0.00 C ATOM 0 H ILE A 55 -6.068 20.337 -14.300 1.00 0.00 H new ATOM 0 HA ILE A 55 -3.945 21.430 -12.702 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.376 20.999 -15.653 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -4.375 18.898 -14.421 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.967 19.017 -15.457 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.893 21.175 -15.897 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.637 22.695 -15.346 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.784 21.650 -14.185 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -2.374 18.038 -13.283 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.558 19.605 -13.499 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -2.988 19.484 -12.446 1.00 0.00 H new ATOM 887 N ASP A 56 -5.728 23.503 -14.532 1.00 0.00 N ATOM 888 CA ASP A 56 -5.897 24.877 -14.973 1.00 0.00 C ATOM 889 C ASP A 56 -6.434 25.749 -13.836 1.00 0.00 C ATOM 890 O ASP A 56 -7.590 26.166 -13.846 1.00 0.00 O ATOM 891 CB ASP A 56 -6.801 24.905 -16.213 1.00 0.00 C ATOM 892 CG ASP A 56 -6.945 26.302 -16.803 1.00 0.00 C ATOM 893 OD1 ASP A 56 -6.303 27.229 -16.264 1.00 0.00 O ATOM 894 OD2 ASP A 56 -7.688 26.421 -17.802 1.00 0.00 O ATOM 0 H ASP A 56 -6.491 22.888 -14.816 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.931 25.297 -15.253 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.393 24.235 -16.970 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.787 24.523 -15.948 1.00 0.00 H new ATOM 899 N LYS A 57 -5.568 26.058 -12.872 1.00 0.00 N ATOM 900 CA LYS A 57 -5.873 26.987 -11.793 1.00 0.00 C ATOM 901 C LYS A 57 -6.054 28.422 -12.312 1.00 0.00 C ATOM 902 O LYS A 57 -6.899 29.158 -11.809 1.00 0.00 O ATOM 903 CB LYS A 57 -4.752 26.960 -10.744 1.00 0.00 C ATOM 904 CG LYS A 57 -4.412 25.567 -10.194 1.00 0.00 C ATOM 905 CD LYS A 57 -5.632 24.865 -9.579 1.00 0.00 C ATOM 906 CE LYS A 57 -5.206 23.673 -8.713 1.00 0.00 C ATOM 907 NZ LYS A 57 -4.443 22.676 -9.485 1.00 0.00 N ATOM 0 H LYS A 57 -4.628 25.666 -12.820 1.00 0.00 H new ATOM 0 HA LYS A 57 -6.812 26.669 -11.341 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.852 27.390 -11.184 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.038 27.603 -9.912 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.009 24.951 -10.998 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.631 25.658 -9.440 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.197 25.574 -8.974 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.297 24.523 -10.372 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.600 24.028 -7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.090 23.201 -8.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.218 21.863 -8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.011 22.355 -10.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.561 23.105 -9.830 1.00 0.00 H new ATOM 951 N GLY A 61 -7.886 27.911 -20.166 1.00 0.00 N ATOM 952 CA GLY A 61 -7.849 27.330 -21.504 1.00 0.00 C ATOM 953 C GLY A 61 -6.416 27.015 -21.929 1.00 0.00 C ATOM 954 O GLY A 61 -6.197 26.102 -22.731 1.00 0.00 O ATOM 0 HA2 GLY A 61 -8.446 26.418 -21.524 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -8.299 28.022 -22.216 1.00 0.00 H new ATOM 958 N THR A 62 -5.442 27.755 -21.386 1.00 0.00 N ATOM 959 CA THR A 62 -4.035 27.428 -21.528 1.00 0.00 C ATOM 960 C THR A 62 -3.516 26.866 -20.202 1.00 0.00 C ATOM 961 O THR A 62 -4.222 26.902 -19.194 1.00 0.00 O ATOM 962 CB THR A 62 -3.234 28.639 -22.034 1.00 0.00 C ATOM 963 OG1 THR A 62 -3.104 29.645 -21.046 1.00 0.00 O ATOM 964 CG2 THR A 62 -3.875 29.284 -23.268 1.00 0.00 C ATOM 0 H THR A 62 -5.617 28.597 -20.837 1.00 0.00 H new ATOM 0 HA THR A 62 -3.904 26.656 -22.287 1.00 0.00 H new ATOM 0 HB THR A 62 -2.252 28.241 -22.291 1.00 0.00 H new ATOM 0 HG1 THR A 62 -2.381 30.258 -21.296 1.00 0.00 H new ATOM 0 HG21 THR A 62 -3.273 30.135 -23.588 1.00 0.00 H new ATOM 0 HG22 THR A 62 -3.928 28.553 -24.075 1.00 0.00 H new ATOM 0 HG23 THR A 62 -4.881 29.624 -23.020 1.00 0.00 H new ATOM 972 N ILE A 63 -2.295 26.328 -20.214 1.00 0.00 N ATOM 973 CA ILE A 63 -1.595 25.789 -19.060 1.00 0.00 C ATOM 974 C ILE A 63 -0.284 26.569 -18.922 1.00 0.00 C ATOM 975 O ILE A 63 0.536 26.564 -19.843 1.00 0.00 O ATOM 976 CB ILE A 63 -1.339 24.284 -19.270 1.00 0.00 C ATOM 977 CG1 ILE A 63 -2.603 23.487 -19.641 1.00 0.00 C ATOM 978 CG2 ILE A 63 -0.658 23.662 -18.046 1.00 0.00 C ATOM 979 CD1 ILE A 63 -3.687 23.464 -18.558 1.00 0.00 C ATOM 0 H ILE A 63 -1.747 26.256 -21.071 1.00 0.00 H new ATOM 0 HA ILE A 63 -2.182 25.894 -18.147 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.669 24.218 -20.127 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.028 23.909 -20.552 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.315 22.461 -19.869 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.490 22.600 -18.224 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.298 24.156 -17.871 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.297 23.787 -17.172 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.538 22.880 -18.908 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -3.285 23.012 -17.651 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.009 24.483 -18.344 1.00 0.00 H new ATOM 991 N ASP A 64 -0.090 27.257 -17.793 1.00 0.00 N ATOM 992 CA ASP A 64 1.147 27.962 -17.476 1.00 0.00 C ATOM 993 C ASP A 64 2.259 26.967 -17.140 1.00 0.00 C ATOM 994 O ASP A 64 1.982 25.843 -16.726 1.00 0.00 O ATOM 995 CB ASP A 64 0.899 28.926 -16.306 1.00 0.00 C ATOM 996 CG ASP A 64 2.194 29.568 -15.821 1.00 0.00 C ATOM 997 OD1 ASP A 64 2.652 30.507 -16.504 1.00 0.00 O ATOM 998 OD2 ASP A 64 2.741 29.058 -14.817 1.00 0.00 O ATOM 0 H ASP A 64 -0.801 27.339 -17.066 1.00 0.00 H new ATOM 0 HA ASP A 64 1.468 28.537 -18.344 1.00 0.00 H new ATOM 0 HB2 ASP A 64 0.201 29.704 -16.617 1.00 0.00 H new ATOM 0 HB3 ASP A 64 0.430 28.387 -15.483 1.00 0.00 H new ATOM 1003 N PHE A 65 3.520 27.391 -17.280 1.00 0.00 N ATOM 1004 CA PHE A 65 4.684 26.577 -16.952 1.00 0.00 C ATOM 1005 C PHE A 65 4.547 25.902 -15.588 1.00 0.00 C ATOM 1006 O PHE A 65 4.723 24.692 -15.489 1.00 0.00 O ATOM 1007 CB PHE A 65 5.968 27.412 -17.035 1.00 0.00 C ATOM 1008 CG PHE A 65 7.220 26.664 -16.610 1.00 0.00 C ATOM 1009 CD1 PHE A 65 7.534 25.425 -17.201 1.00 0.00 C ATOM 1010 CD2 PHE A 65 8.027 27.162 -15.570 1.00 0.00 C ATOM 1011 CE1 PHE A 65 8.637 24.683 -16.745 1.00 0.00 C ATOM 1012 CE2 PHE A 65 9.155 26.438 -15.143 1.00 0.00 C ATOM 1013 CZ PHE A 65 9.462 25.200 -15.732 1.00 0.00 C ATOM 0 H PHE A 65 3.758 28.320 -17.628 1.00 0.00 H new ATOM 0 HA PHE A 65 4.746 25.779 -17.692 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.096 27.762 -18.059 1.00 0.00 H new ATOM 0 HB3 PHE A 65 5.855 28.296 -16.408 1.00 0.00 H new ATOM 0 HD1 PHE A 65 6.925 25.044 -18.007 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.780 28.102 -15.099 1.00 0.00 H new ATOM 0 HE1 PHE A 65 8.851 23.715 -17.173 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.786 26.834 -14.361 1.00 0.00 H new ATOM 0 HZ PHE A 65 10.331 24.647 -15.407 1.00 0.00 H new ATOM 1023 N GLU A 66 4.202 26.654 -14.538 1.00 0.00 N ATOM 1024 CA GLU A 66 4.090 26.091 -13.197 1.00 0.00 C ATOM 1025 C GLU A 66 3.018 24.996 -13.143 1.00 0.00 C ATOM 1026 O GLU A 66 3.201 23.970 -12.484 1.00 0.00 O ATOM 1027 CB GLU A 66 3.795 27.205 -12.184 1.00 0.00 C ATOM 1028 CG GLU A 66 4.917 28.253 -12.152 1.00 0.00 C ATOM 1029 CD GLU A 66 4.671 29.304 -11.073 1.00 0.00 C ATOM 1030 OE1 GLU A 66 3.594 29.935 -11.133 1.00 0.00 O ATOM 1031 OE2 GLU A 66 5.563 29.456 -10.210 1.00 0.00 O ATOM 0 H GLU A 66 3.997 27.652 -14.595 1.00 0.00 H new ATOM 0 HA GLU A 66 5.041 25.627 -12.936 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.852 27.689 -12.439 1.00 0.00 H new ATOM 0 HB3 GLU A 66 3.673 26.772 -11.191 1.00 0.00 H new ATOM 0 HG2 GLU A 66 5.872 27.760 -11.970 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.990 28.739 -13.125 1.00 0.00 H new ATOM 1038 N GLU A 67 1.897 25.214 -13.836 1.00 0.00 N ATOM 1039 CA GLU A 67 0.795 24.266 -13.907 1.00 0.00 C ATOM 1040 C GLU A 67 1.244 23.004 -14.656 1.00 0.00 C ATOM 1041 O GLU A 67 1.024 21.887 -14.194 1.00 0.00 O ATOM 1042 CB GLU A 67 -0.417 24.929 -14.579 1.00 0.00 C ATOM 1043 CG GLU A 67 -0.936 26.149 -13.804 1.00 0.00 C ATOM 1044 CD GLU A 67 -2.103 26.826 -14.522 1.00 0.00 C ATOM 1045 OE1 GLU A 67 -1.986 27.029 -15.750 1.00 0.00 O ATOM 1046 OE2 GLU A 67 -3.091 27.160 -13.834 1.00 0.00 O ATOM 0 H GLU A 67 1.733 26.068 -14.369 1.00 0.00 H new ATOM 0 HA GLU A 67 0.496 23.967 -12.902 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -0.144 25.235 -15.589 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -1.219 24.197 -14.674 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.253 25.839 -12.808 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.126 26.866 -13.671 1.00 0.00 H new ATOM 1053 N PHE A 68 1.909 23.181 -15.800 1.00 0.00 N ATOM 1054 CA PHE A 68 2.494 22.083 -16.561 1.00 0.00 C ATOM 1055 C PHE A 68 3.464 21.285 -15.684 1.00 0.00 C ATOM 1056 O PHE A 68 3.403 20.060 -15.638 1.00 0.00 O ATOM 1057 CB PHE A 68 3.194 22.632 -17.808 1.00 0.00 C ATOM 1058 CG PHE A 68 3.931 21.579 -18.610 1.00 0.00 C ATOM 1059 CD1 PHE A 68 3.217 20.697 -19.442 1.00 0.00 C ATOM 1060 CD2 PHE A 68 5.332 21.482 -18.526 1.00 0.00 C ATOM 1061 CE1 PHE A 68 3.904 19.725 -20.192 1.00 0.00 C ATOM 1062 CE2 PHE A 68 6.020 20.547 -19.317 1.00 0.00 C ATOM 1063 CZ PHE A 68 5.307 19.656 -20.134 1.00 0.00 C ATOM 0 H PHE A 68 2.056 24.097 -16.224 1.00 0.00 H new ATOM 0 HA PHE A 68 1.703 21.405 -16.883 1.00 0.00 H new ATOM 0 HB2 PHE A 68 2.453 23.110 -18.448 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.900 23.405 -17.506 1.00 0.00 H new ATOM 0 HD1 PHE A 68 2.141 20.766 -19.505 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.879 22.126 -17.853 1.00 0.00 H new ATOM 0 HE1 PHE A 68 3.354 19.032 -20.812 1.00 0.00 H new ATOM 0 HE2 PHE A 68 7.099 20.514 -19.296 1.00 0.00 H new ATOM 0 HZ PHE A 68 5.836 18.917 -20.718 1.00 0.00 H new ATOM 1073 N LEU A 69 4.342 21.982 -14.962 1.00 0.00 N ATOM 1074 CA LEU A 69 5.270 21.378 -14.020 1.00 0.00 C ATOM 1075 C LEU A 69 4.481 20.566 -12.984 1.00 0.00 C ATOM 1076 O LEU A 69 4.819 19.416 -12.717 1.00 0.00 O ATOM 1077 CB LEU A 69 6.148 22.481 -13.398 1.00 0.00 C ATOM 1078 CG LEU A 69 7.553 22.034 -12.963 1.00 0.00 C ATOM 1079 CD1 LEU A 69 8.309 23.253 -12.420 1.00 0.00 C ATOM 1080 CD2 LEU A 69 7.536 20.925 -11.908 1.00 0.00 C ATOM 0 H LEU A 69 4.426 22.997 -15.020 1.00 0.00 H new ATOM 0 HA LEU A 69 5.944 20.681 -14.518 1.00 0.00 H new ATOM 0 HB2 LEU A 69 6.250 23.292 -14.119 1.00 0.00 H new ATOM 0 HB3 LEU A 69 5.630 22.889 -12.530 1.00 0.00 H new ATOM 0 HG LEU A 69 8.051 21.618 -13.839 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.309 22.951 -12.107 1.00 0.00 H new ATOM 0 HD12 LEU A 69 8.386 24.010 -13.200 1.00 0.00 H new ATOM 0 HD13 LEU A 69 7.770 23.665 -11.566 1.00 0.00 H new ATOM 0 HD21 LEU A 69 8.559 20.657 -11.646 1.00 0.00 H new ATOM 0 HD22 LEU A 69 7.014 21.277 -11.018 1.00 0.00 H new ATOM 0 HD23 LEU A 69 7.023 20.050 -12.308 1.00 0.00 H new ATOM 1092 N THR A 70 3.395 21.128 -12.436 1.00 0.00 N ATOM 1093 CA THR A 70 2.502 20.393 -11.539 1.00 0.00 C ATOM 1094 C THR A 70 2.028 19.087 -12.189 1.00 0.00 C ATOM 1095 O THR A 70 2.182 18.015 -11.606 1.00 0.00 O ATOM 1096 CB THR A 70 1.297 21.248 -11.098 1.00 0.00 C ATOM 1097 OG1 THR A 70 1.701 22.548 -10.729 1.00 0.00 O ATOM 1098 CG2 THR A 70 0.593 20.617 -9.895 1.00 0.00 C ATOM 0 H THR A 70 3.115 22.095 -12.601 1.00 0.00 H new ATOM 0 HA THR A 70 3.075 20.148 -10.644 1.00 0.00 H new ATOM 0 HB THR A 70 0.618 21.299 -11.949 1.00 0.00 H new ATOM 0 HG1 THR A 70 2.094 23.001 -11.504 1.00 0.00 H new ATOM 0 HG21 THR A 70 -0.254 21.238 -9.602 1.00 0.00 H new ATOM 0 HG22 THR A 70 0.238 19.622 -10.162 1.00 0.00 H new ATOM 0 HG23 THR A 70 1.293 20.541 -9.063 1.00 0.00 H new ATOM 1106 N MET A 71 1.452 19.177 -13.393 1.00 0.00 N ATOM 1107 CA MET A 71 0.959 18.017 -14.129 1.00 0.00 C ATOM 1108 C MET A 71 2.065 16.969 -14.263 1.00 0.00 C ATOM 1109 O MET A 71 1.864 15.802 -13.935 1.00 0.00 O ATOM 1110 CB MET A 71 0.448 18.457 -15.509 1.00 0.00 C ATOM 1111 CG MET A 71 -0.245 17.312 -16.261 1.00 0.00 C ATOM 1112 SD MET A 71 -0.590 17.628 -18.012 1.00 0.00 S ATOM 1113 CE MET A 71 1.088 17.663 -18.685 1.00 0.00 C ATOM 0 H MET A 71 1.316 20.062 -13.882 1.00 0.00 H new ATOM 0 HA MET A 71 0.131 17.567 -13.581 1.00 0.00 H new ATOM 0 HB2 MET A 71 -0.250 19.286 -15.389 1.00 0.00 H new ATOM 0 HB3 MET A 71 1.284 18.827 -16.103 1.00 0.00 H new ATOM 0 HG2 MET A 71 0.378 16.421 -16.186 1.00 0.00 H new ATOM 0 HG3 MET A 71 -1.185 17.086 -15.758 1.00 0.00 H new ATOM 0 HE1 MET A 71 1.290 18.647 -19.108 1.00 0.00 H new ATOM 0 HE2 MET A 71 1.804 17.456 -17.889 1.00 0.00 H new ATOM 0 HE3 MET A 71 1.183 16.907 -19.464 1.00 0.00 H new ATOM 1123 N MET A 72 3.233 17.389 -14.748 1.00 0.00 N ATOM 1124 CA MET A 72 4.376 16.515 -14.941 1.00 0.00 C ATOM 1125 C MET A 72 4.748 15.836 -13.618 1.00 0.00 C ATOM 1126 O MET A 72 4.913 14.621 -13.569 1.00 0.00 O ATOM 1127 CB MET A 72 5.538 17.326 -15.533 1.00 0.00 C ATOM 1128 CG MET A 72 6.661 16.426 -16.059 1.00 0.00 C ATOM 1129 SD MET A 72 6.229 15.404 -17.491 1.00 0.00 S ATOM 1130 CE MET A 72 7.788 14.523 -17.722 1.00 0.00 C ATOM 0 H MET A 72 3.408 18.357 -15.019 1.00 0.00 H new ATOM 0 HA MET A 72 4.131 15.721 -15.646 1.00 0.00 H new ATOM 0 HB2 MET A 72 5.166 17.952 -16.344 1.00 0.00 H new ATOM 0 HB3 MET A 72 5.937 17.995 -14.771 1.00 0.00 H new ATOM 0 HG2 MET A 72 7.512 17.053 -16.325 1.00 0.00 H new ATOM 0 HG3 MET A 72 6.987 15.771 -15.251 1.00 0.00 H new ATOM 0 HE1 MET A 72 7.700 13.844 -18.570 1.00 0.00 H new ATOM 0 HE2 MET A 72 8.586 15.240 -17.913 1.00 0.00 H new ATOM 0 HE3 MET A 72 8.020 13.952 -16.823 1.00 0.00 H new