USER MOD reduce.3.24.130724 H: found=0, std=0, add=610, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 611 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 Single : A 6 GLN : amide:sc= -0.517 X(o=-0.52,f=-0.71) USER MOD Single : A 7 GLN : amide:sc= -0.0402 X(o=-0.04,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -134:sc= -0.0566 (180deg=-1.41) USER MOD Single : A 38 SER OG : rot 180:sc= -3.92! USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0661 USER MOD Single : A 40 LYS NZ :NH3+ 177:sc= -0.146 (180deg=-0.165) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 151:sc= -0.696 (180deg=-2.51!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.232 K(o=-0.23,f=-2.6!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 176:sc= -3.72! (180deg=-3.78!) USER MOD Single : A 85 GLN : amide:sc= -0.224 K(o=-0.22,f=-2.3!) USER MOD Single : A 86 MET CE :methyl 173:sc= -5.78 (180deg=-5.97) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 55 N ASP A 5 -14.926 6.264 -11.349 1.00 0.00 N ATOM 56 CA ASP A 5 -14.779 7.119 -10.142 1.00 0.00 C ATOM 57 C ASP A 5 -13.415 6.810 -9.465 1.00 0.00 C ATOM 58 O ASP A 5 -12.808 7.689 -8.843 1.00 0.00 O ATOM 59 CB ASP A 5 -15.982 6.949 -9.168 1.00 0.00 C ATOM 60 CG ASP A 5 -16.391 8.201 -8.374 1.00 0.00 C ATOM 61 OD1 ASP A 5 -15.602 9.171 -8.325 1.00 0.00 O ATOM 62 OD2 ASP A 5 -17.504 8.219 -7.805 1.00 0.00 O ATOM 0 HA ASP A 5 -14.787 8.168 -10.438 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -16.844 6.610 -9.743 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -15.741 6.157 -8.459 1.00 0.00 H new ATOM 67 N GLN A 6 -12.968 5.544 -9.569 1.00 0.00 N ATOM 68 CA GLN A 6 -11.736 5.057 -8.892 1.00 0.00 C ATOM 69 C GLN A 6 -10.538 5.921 -9.371 1.00 0.00 C ATOM 70 O GLN A 6 -9.802 6.487 -8.553 1.00 0.00 O ATOM 71 CB GLN A 6 -11.525 3.541 -9.175 1.00 0.00 C ATOM 72 CG GLN A 6 -10.103 2.988 -8.914 1.00 0.00 C ATOM 73 CD GLN A 6 -9.820 1.623 -9.566 1.00 0.00 C ATOM 74 OE1 GLN A 6 -10.205 0.575 -9.048 1.00 0.00 O ATOM 75 NE2 GLN A 6 -9.142 1.602 -10.704 1.00 0.00 N ATOM 0 H GLN A 6 -13.443 4.829 -10.120 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.826 5.160 -7.811 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -12.229 2.977 -8.563 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.782 3.348 -10.217 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.373 3.710 -9.280 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.953 2.901 -7.838 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.827 2.475 -11.126 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.935 0.712 -11.158 1.00 0.00 H new ATOM 84 N GLN A 7 -10.342 5.988 -10.701 1.00 0.00 N ATOM 85 CA GLN A 7 -9.177 6.674 -11.321 1.00 0.00 C ATOM 86 C GLN A 7 -9.286 8.198 -11.043 1.00 0.00 C ATOM 87 O GLN A 7 -8.313 8.831 -10.615 1.00 0.00 O ATOM 88 CB GLN A 7 -9.120 6.420 -12.855 1.00 0.00 C ATOM 89 CG GLN A 7 -10.475 6.434 -13.599 1.00 0.00 C ATOM 90 CD GLN A 7 -10.409 5.716 -14.957 1.00 0.00 C ATOM 91 OE1 GLN A 7 -10.659 6.310 -16.006 1.00 0.00 O ATOM 92 NE2 GLN A 7 -10.073 4.435 -14.973 1.00 0.00 N ATOM 0 H GLN A 7 -10.980 5.572 -11.380 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.262 6.274 -10.884 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.475 7.175 -13.304 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.646 5.454 -13.025 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -11.232 5.958 -12.976 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.791 7.466 -13.752 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.867 3.951 -14.099 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.020 3.933 -15.859 1.00 0.00 H new ATOM 101 N ALA A 8 -10.475 8.774 -11.300 1.00 0.00 N ATOM 102 CA ALA A 8 -10.737 10.223 -11.092 1.00 0.00 C ATOM 103 C ALA A 8 -10.367 10.642 -9.643 1.00 0.00 C ATOM 104 O ALA A 8 -9.976 11.790 -9.400 1.00 0.00 O ATOM 105 CB ALA A 8 -12.217 10.515 -11.412 1.00 0.00 C ATOM 0 H ALA A 8 -11.280 8.258 -11.655 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.112 10.813 -11.763 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.419 11.576 -11.262 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.425 10.249 -12.448 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.855 9.927 -10.752 1.00 0.00 H new ATOM 111 N GLU A 9 -10.494 9.697 -8.693 1.00 0.00 N ATOM 112 CA GLU A 9 -10.275 9.956 -7.245 1.00 0.00 C ATOM 113 C GLU A 9 -8.752 10.089 -6.972 1.00 0.00 C ATOM 114 O GLU A 9 -8.287 11.122 -6.476 1.00 0.00 O ATOM 115 CB GLU A 9 -10.924 8.854 -6.358 1.00 0.00 C ATOM 116 CG GLU A 9 -12.408 9.065 -5.973 1.00 0.00 C ATOM 117 CD GLU A 9 -12.813 8.311 -4.705 1.00 0.00 C ATOM 118 OE1 GLU A 9 -11.949 8.095 -3.826 1.00 0.00 O ATOM 119 OE2 GLU A 9 -13.999 7.934 -4.576 1.00 0.00 O ATOM 0 H GLU A 9 -10.751 8.732 -8.900 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.765 10.892 -6.977 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.839 7.901 -6.880 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.342 8.768 -5.440 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -12.592 10.130 -5.830 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -13.041 8.741 -6.799 1.00 0.00 H new ATOM 126 N ALA A 10 -7.994 9.018 -7.275 1.00 0.00 N ATOM 127 CA ALA A 10 -6.536 8.950 -6.991 1.00 0.00 C ATOM 128 C ALA A 10 -5.798 10.141 -7.662 1.00 0.00 C ATOM 129 O ALA A 10 -4.757 10.594 -7.171 1.00 0.00 O ATOM 130 CB ALA A 10 -5.993 7.592 -7.477 1.00 0.00 C ATOM 0 H ALA A 10 -8.365 8.179 -7.720 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.361 9.029 -5.918 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.924 7.533 -7.273 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.507 6.786 -6.953 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.163 7.495 -8.549 1.00 0.00 H new ATOM 136 N ARG A 11 -6.337 10.612 -8.801 1.00 0.00 N ATOM 137 CA ARG A 11 -5.704 11.671 -9.632 1.00 0.00 C ATOM 138 C ARG A 11 -5.761 13.006 -8.839 1.00 0.00 C ATOM 139 O ARG A 11 -4.823 13.810 -8.891 1.00 0.00 O ATOM 140 CB ARG A 11 -6.425 11.797 -11.004 1.00 0.00 C ATOM 141 CG ARG A 11 -5.547 12.332 -12.159 1.00 0.00 C ATOM 142 CD ARG A 11 -5.838 13.807 -12.493 1.00 0.00 C ATOM 143 NE ARG A 11 -5.263 14.199 -13.805 1.00 0.00 N ATOM 144 CZ ARG A 11 -5.646 15.278 -14.518 1.00 0.00 C ATOM 145 NH1 ARG A 11 -6.888 15.737 -14.450 1.00 0.00 N ATOM 146 NH2 ARG A 11 -4.792 15.914 -15.308 1.00 0.00 N ATOM 0 H ARG A 11 -7.223 10.274 -9.177 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.665 11.415 -9.841 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.811 10.817 -11.285 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.285 12.457 -10.886 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.496 12.225 -11.890 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.712 11.723 -13.048 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.915 13.971 -12.505 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.427 14.445 -11.711 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.526 13.611 -14.194 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.571 15.273 -13.851 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.160 16.554 -14.996 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.828 15.589 -15.384 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.099 16.728 -15.840 1.00 0.00 H new ATOM 160 N ALA A 12 -6.886 13.234 -8.135 1.00 0.00 N ATOM 161 CA ALA A 12 -7.099 14.462 -7.323 1.00 0.00 C ATOM 162 C ALA A 12 -6.206 14.418 -6.053 1.00 0.00 C ATOM 163 O ALA A 12 -5.801 15.464 -5.531 1.00 0.00 O ATOM 164 CB ALA A 12 -8.595 14.585 -6.970 1.00 0.00 C ATOM 0 H ALA A 12 -7.670 12.583 -8.108 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.812 15.345 -7.894 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.756 15.484 -6.375 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.181 14.647 -7.887 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.907 13.711 -6.399 1.00 0.00 H new ATOM 170 N PHE A 13 -5.934 13.198 -5.554 1.00 0.00 N ATOM 171 CA PHE A 13 -5.120 12.987 -4.327 1.00 0.00 C ATOM 172 C PHE A 13 -3.652 13.414 -4.598 1.00 0.00 C ATOM 173 O PHE A 13 -3.028 14.093 -3.774 1.00 0.00 O ATOM 174 CB PHE A 13 -5.254 11.502 -3.880 1.00 0.00 C ATOM 175 CG PHE A 13 -4.726 11.194 -2.464 1.00 0.00 C ATOM 176 CD1 PHE A 13 -3.885 12.101 -1.809 1.00 0.00 C ATOM 177 CD2 PHE A 13 -5.069 9.995 -1.828 1.00 0.00 C ATOM 178 CE1 PHE A 13 -3.388 11.809 -0.540 1.00 0.00 C ATOM 179 CE2 PHE A 13 -4.573 9.706 -0.559 1.00 0.00 C ATOM 180 CZ PHE A 13 -3.731 10.611 0.082 1.00 0.00 C ATOM 0 H PHE A 13 -6.266 12.333 -5.981 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.480 13.606 -3.506 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.305 11.218 -3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.721 10.874 -4.594 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.620 13.031 -2.289 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.721 9.291 -2.324 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.738 12.511 -0.040 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.841 8.780 -0.072 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.343 10.383 1.064 1.00 0.00 H new ATOM 190 N LEU A 14 -3.119 13.002 -5.764 1.00 0.00 N ATOM 191 CA LEU A 14 -1.711 13.269 -6.159 1.00 0.00 C ATOM 192 C LEU A 14 -1.722 14.369 -7.255 1.00 0.00 C ATOM 193 O LEU A 14 -2.200 14.142 -8.372 1.00 0.00 O ATOM 194 CB LEU A 14 -1.015 11.965 -6.654 1.00 0.00 C ATOM 195 CG LEU A 14 -1.452 10.623 -5.997 1.00 0.00 C ATOM 196 CD1 LEU A 14 -0.739 9.402 -6.613 1.00 0.00 C ATOM 197 CD2 LEU A 14 -1.226 10.648 -4.472 1.00 0.00 C ATOM 0 H LEU A 14 -3.646 12.476 -6.461 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.136 13.618 -5.301 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.180 11.883 -7.728 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.059 12.079 -6.504 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.518 10.519 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.081 8.493 -6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.970 9.344 -7.677 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.338 9.504 -6.480 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.541 9.697 -4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.168 10.808 -4.264 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.809 11.456 -4.031 1.00 0.00 H new ATOM 209 N SER A 15 -1.216 15.566 -6.902 1.00 0.00 N ATOM 210 CA SER A 15 -1.144 16.724 -7.832 1.00 0.00 C ATOM 211 C SER A 15 -0.316 16.340 -9.088 1.00 0.00 C ATOM 212 O SER A 15 0.128 15.194 -9.225 1.00 0.00 O ATOM 213 CB SER A 15 -0.553 17.944 -7.089 1.00 0.00 C ATOM 214 OG SER A 15 -1.083 19.167 -7.591 1.00 0.00 O ATOM 0 H SER A 15 -0.846 15.763 -5.972 1.00 0.00 H new ATOM 0 HA SER A 15 -2.142 16.997 -8.174 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.769 17.862 -6.024 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.532 17.946 -7.195 1.00 0.00 H new ATOM 0 HG SER A 15 -0.691 19.919 -7.100 1.00 0.00 H new ATOM 220 N GLU A 16 -0.103 17.319 -9.986 1.00 0.00 N ATOM 221 CA GLU A 16 0.685 17.123 -11.233 1.00 0.00 C ATOM 222 C GLU A 16 2.195 17.108 -10.868 1.00 0.00 C ATOM 223 O GLU A 16 2.975 16.356 -11.465 1.00 0.00 O ATOM 224 CB GLU A 16 0.309 18.206 -12.284 1.00 0.00 C ATOM 225 CG GLU A 16 0.694 17.905 -13.753 1.00 0.00 C ATOM 226 CD GLU A 16 0.757 19.144 -14.652 1.00 0.00 C ATOM 227 OE1 GLU A 16 -0.092 20.050 -14.494 1.00 0.00 O ATOM 228 OE2 GLU A 16 1.652 19.215 -15.523 1.00 0.00 O ATOM 0 H GLU A 16 -0.467 18.266 -9.876 1.00 0.00 H new ATOM 0 HA GLU A 16 0.450 16.165 -11.698 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.768 18.365 -12.239 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.782 19.144 -11.992 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.665 17.409 -13.768 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.029 17.204 -14.170 1.00 0.00 H new ATOM 235 N GLU A 17 2.578 17.950 -9.884 1.00 0.00 N ATOM 236 CA GLU A 17 3.999 18.082 -9.453 1.00 0.00 C ATOM 237 C GLU A 17 4.429 16.743 -8.792 1.00 0.00 C ATOM 238 O GLU A 17 5.586 16.325 -8.907 1.00 0.00 O ATOM 239 CB GLU A 17 4.197 19.320 -8.531 1.00 0.00 C ATOM 240 CG GLU A 17 5.475 19.335 -7.660 1.00 0.00 C ATOM 241 CD GLU A 17 5.435 20.339 -6.504 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.887 20.004 -5.430 1.00 0.00 O ATOM 243 OE2 GLU A 17 5.953 21.467 -6.663 1.00 0.00 O ATOM 0 H GLU A 17 1.931 18.549 -9.371 1.00 0.00 H new ATOM 0 HA GLU A 17 4.646 18.264 -10.311 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.199 20.213 -9.155 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.333 19.395 -7.870 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.636 18.336 -7.254 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.331 19.563 -8.295 1.00 0.00 H new ATOM 250 N MET A 18 3.471 16.071 -8.127 1.00 0.00 N ATOM 251 CA MET A 18 3.706 14.760 -7.464 1.00 0.00 C ATOM 252 C MET A 18 3.721 13.660 -8.561 1.00 0.00 C ATOM 253 O MET A 18 4.475 12.684 -8.463 1.00 0.00 O ATOM 254 CB MET A 18 2.642 14.482 -6.365 1.00 0.00 C ATOM 255 CG MET A 18 2.614 15.476 -5.189 1.00 0.00 C ATOM 256 SD MET A 18 3.828 14.992 -3.940 1.00 0.00 S ATOM 257 CE MET A 18 4.241 16.591 -3.211 1.00 0.00 C ATOM 0 H MET A 18 2.515 16.413 -8.030 1.00 0.00 H new ATOM 0 HA MET A 18 4.667 14.767 -6.950 1.00 0.00 H new ATOM 0 HB2 MET A 18 1.658 14.475 -6.833 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.812 13.482 -5.966 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.831 16.482 -5.548 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.617 15.502 -4.748 1.00 0.00 H new ATOM 0 HE1 MET A 18 4.981 16.451 -2.423 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.649 17.247 -3.980 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.343 17.042 -2.789 1.00 0.00 H new ATOM 267 N ILE A 19 2.862 13.823 -9.585 1.00 0.00 N ATOM 268 CA ILE A 19 2.668 12.811 -10.658 1.00 0.00 C ATOM 269 C ILE A 19 4.072 12.543 -11.266 1.00 0.00 C ATOM 270 O ILE A 19 4.377 11.414 -11.668 1.00 0.00 O ATOM 271 CB ILE A 19 1.570 13.254 -11.696 1.00 0.00 C ATOM 272 CG1 ILE A 19 0.120 13.144 -11.125 1.00 0.00 C ATOM 273 CG2 ILE A 19 1.672 12.480 -13.039 1.00 0.00 C ATOM 274 CD1 ILE A 19 -0.775 12.074 -11.771 1.00 0.00 C ATOM 0 H ILE A 19 2.282 14.654 -9.698 1.00 0.00 H new ATOM 0 HA ILE A 19 2.268 11.875 -10.267 1.00 0.00 H new ATOM 0 HB ILE A 19 1.774 14.306 -11.894 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.185 12.939 -10.056 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.368 14.113 -11.234 1.00 0.00 H new ATOM 0 HG21 ILE A 19 0.892 12.825 -13.718 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.649 12.658 -13.488 1.00 0.00 H new ATOM 0 HG23 ILE A 19 1.547 11.413 -12.854 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.757 12.087 -11.298 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.883 12.284 -12.835 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.321 11.092 -11.639 1.00 0.00 H new ATOM 286 N ALA A 20 4.903 13.598 -11.358 1.00 0.00 N ATOM 287 CA ALA A 20 6.246 13.522 -11.994 1.00 0.00 C ATOM 288 C ALA A 20 7.133 12.487 -11.250 1.00 0.00 C ATOM 289 O ALA A 20 7.839 11.691 -11.881 1.00 0.00 O ATOM 290 CB ALA A 20 6.881 14.926 -11.998 1.00 0.00 C ATOM 0 H ALA A 20 4.671 14.524 -10.999 1.00 0.00 H new ATOM 0 HA ALA A 20 6.154 13.184 -13.026 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.866 14.879 -12.463 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.247 15.611 -12.561 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.980 15.283 -10.973 1.00 0.00 H new ATOM 296 N GLU A 21 7.107 12.534 -9.905 1.00 0.00 N ATOM 297 CA GLU A 21 7.978 11.690 -9.046 1.00 0.00 C ATOM 298 C GLU A 21 7.736 10.200 -9.415 1.00 0.00 C ATOM 299 O GLU A 21 8.673 9.395 -9.458 1.00 0.00 O ATOM 300 CB GLU A 21 7.723 12.008 -7.544 1.00 0.00 C ATOM 301 CG GLU A 21 8.814 12.826 -6.814 1.00 0.00 C ATOM 302 CD GLU A 21 9.394 13.977 -7.641 1.00 0.00 C ATOM 303 OE1 GLU A 21 8.690 14.494 -8.537 1.00 0.00 O ATOM 304 OE2 GLU A 21 10.558 14.370 -7.401 1.00 0.00 O ATOM 0 H GLU A 21 6.488 13.152 -9.380 1.00 0.00 H new ATOM 0 HA GLU A 21 9.032 11.907 -9.220 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.781 12.551 -7.466 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.592 11.065 -7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.394 13.231 -5.893 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.624 12.155 -6.527 1.00 0.00 H new ATOM 311 N PHE A 22 6.459 9.847 -9.650 1.00 0.00 N ATOM 312 CA PHE A 22 6.028 8.448 -9.905 1.00 0.00 C ATOM 313 C PHE A 22 6.269 8.097 -11.399 1.00 0.00 C ATOM 314 O PHE A 22 6.381 6.911 -11.743 1.00 0.00 O ATOM 315 CB PHE A 22 4.535 8.256 -9.492 1.00 0.00 C ATOM 316 CG PHE A 22 4.251 8.429 -7.985 1.00 0.00 C ATOM 317 CD1 PHE A 22 5.060 7.793 -7.036 1.00 0.00 C ATOM 318 CD2 PHE A 22 3.199 9.244 -7.551 1.00 0.00 C ATOM 319 CE1 PHE A 22 4.856 8.015 -5.676 1.00 0.00 C ATOM 320 CE2 PHE A 22 2.995 9.463 -6.190 1.00 0.00 C ATOM 321 CZ PHE A 22 3.841 8.872 -5.256 1.00 0.00 C ATOM 0 H PHE A 22 5.692 10.519 -9.670 1.00 0.00 H new ATOM 0 HA PHE A 22 6.619 7.763 -9.297 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.925 8.969 -10.046 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.214 7.259 -9.795 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.846 7.127 -7.360 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.543 9.705 -8.274 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.484 7.523 -4.948 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.181 10.091 -5.860 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.710 9.078 -4.204 1.00 0.00 H new ATOM 331 N LYS A 23 6.317 9.117 -12.274 1.00 0.00 N ATOM 332 CA LYS A 23 6.442 8.933 -13.745 1.00 0.00 C ATOM 333 C LYS A 23 7.770 8.178 -14.026 1.00 0.00 C ATOM 334 O LYS A 23 7.809 7.252 -14.846 1.00 0.00 O ATOM 335 CB LYS A 23 6.406 10.297 -14.496 1.00 0.00 C ATOM 336 CG LYS A 23 5.093 10.664 -15.228 1.00 0.00 C ATOM 337 CD LYS A 23 4.983 12.141 -15.662 1.00 0.00 C ATOM 338 CE LYS A 23 5.562 12.393 -17.066 1.00 0.00 C ATOM 339 NZ LYS A 23 4.497 12.525 -18.074 1.00 0.00 N ATOM 0 H LYS A 23 6.271 10.095 -11.989 1.00 0.00 H new ATOM 0 HA LYS A 23 5.596 8.352 -14.113 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.624 11.086 -13.776 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.214 10.302 -15.228 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.998 10.033 -16.111 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.252 10.428 -14.576 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.936 12.443 -15.646 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.507 12.767 -14.940 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.167 13.300 -17.054 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.224 11.572 -17.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.922 12.694 -19.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.935 11.650 -18.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.880 13.324 -17.825 1.00 0.00 H new ATOM 353 N ALA A 24 8.856 8.607 -13.357 1.00 0.00 N ATOM 354 CA ALA A 24 10.221 8.065 -13.593 1.00 0.00 C ATOM 355 C ALA A 24 10.252 6.544 -13.280 1.00 0.00 C ATOM 356 O ALA A 24 10.520 5.716 -14.159 1.00 0.00 O ATOM 357 CB ALA A 24 11.230 8.851 -12.733 1.00 0.00 C ATOM 0 H ALA A 24 8.821 9.333 -12.642 1.00 0.00 H new ATOM 0 HA ALA A 24 10.498 8.185 -14.640 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.233 8.460 -12.900 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.201 9.905 -13.010 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.970 8.745 -11.680 1.00 0.00 H new ATOM 363 N ALA A 25 10.004 6.197 -12.003 1.00 0.00 N ATOM 364 CA ALA A 25 10.036 4.791 -11.519 1.00 0.00 C ATOM 365 C ALA A 25 9.026 3.911 -12.308 1.00 0.00 C ATOM 366 O ALA A 25 9.221 2.695 -12.432 1.00 0.00 O ATOM 367 CB ALA A 25 9.742 4.778 -10.005 1.00 0.00 C ATOM 0 H ALA A 25 9.776 6.875 -11.276 1.00 0.00 H new ATOM 0 HA ALA A 25 11.025 4.365 -11.690 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.763 3.751 -9.639 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.497 5.365 -9.483 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.757 5.208 -9.822 1.00 0.00 H new ATOM 373 N PHE A 26 7.947 4.539 -12.819 1.00 0.00 N ATOM 374 CA PHE A 26 6.840 3.811 -13.498 1.00 0.00 C ATOM 375 C PHE A 26 7.436 3.060 -14.720 1.00 0.00 C ATOM 376 O PHE A 26 7.056 1.919 -15.007 1.00 0.00 O ATOM 377 CB PHE A 26 5.685 4.773 -13.910 1.00 0.00 C ATOM 378 CG PHE A 26 4.626 4.150 -14.850 1.00 0.00 C ATOM 379 CD1 PHE A 26 3.632 3.312 -14.332 1.00 0.00 C ATOM 380 CD2 PHE A 26 4.636 4.437 -16.220 1.00 0.00 C ATOM 381 CE1 PHE A 26 2.640 2.800 -15.166 1.00 0.00 C ATOM 382 CE2 PHE A 26 3.645 3.920 -17.052 1.00 0.00 C ATOM 383 CZ PHE A 26 2.655 3.093 -16.527 1.00 0.00 C ATOM 0 H PHE A 26 7.813 5.549 -12.777 1.00 0.00 H new ATOM 0 HA PHE A 26 6.394 3.092 -12.811 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.186 5.127 -13.008 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.116 5.647 -14.399 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.634 3.061 -13.282 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.414 5.061 -16.634 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.859 2.176 -14.757 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.645 4.161 -18.105 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.898 2.679 -17.176 1.00 0.00 H new ATOM 393 N ASP A 27 8.350 3.731 -15.446 1.00 0.00 N ATOM 394 CA ASP A 27 9.030 3.147 -16.633 1.00 0.00 C ATOM 395 C ASP A 27 9.866 1.921 -16.172 1.00 0.00 C ATOM 396 O ASP A 27 9.976 0.927 -16.901 1.00 0.00 O ATOM 397 CB ASP A 27 9.884 4.208 -17.386 1.00 0.00 C ATOM 398 CG ASP A 27 10.103 3.957 -18.888 1.00 0.00 C ATOM 399 OD1 ASP A 27 9.229 3.332 -19.530 1.00 0.00 O ATOM 400 OD2 ASP A 27 11.151 4.377 -19.426 1.00 0.00 O ATOM 0 H ASP A 27 8.641 4.686 -15.234 1.00 0.00 H new ATOM 0 HA ASP A 27 8.286 2.810 -17.355 1.00 0.00 H new ATOM 0 HB2 ASP A 27 9.407 5.181 -17.267 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.859 4.270 -16.903 1.00 0.00 H new ATOM 405 N MET A 28 10.437 2.007 -14.954 1.00 0.00 N ATOM 406 CA MET A 28 11.311 0.940 -14.395 1.00 0.00 C ATOM 407 C MET A 28 10.540 -0.405 -14.504 1.00 0.00 C ATOM 408 O MET A 28 11.091 -1.415 -14.956 1.00 0.00 O ATOM 409 CB MET A 28 11.749 1.247 -12.935 1.00 0.00 C ATOM 410 CG MET A 28 13.155 0.754 -12.539 1.00 0.00 C ATOM 411 SD MET A 28 13.478 1.134 -10.802 1.00 0.00 S ATOM 412 CE MET A 28 13.618 2.933 -10.854 1.00 0.00 C ATOM 0 H MET A 28 10.312 2.805 -14.332 1.00 0.00 H new ATOM 0 HA MET A 28 12.238 0.883 -14.965 1.00 0.00 H new ATOM 0 HB2 MET A 28 11.706 2.325 -12.782 1.00 0.00 H new ATOM 0 HB3 MET A 28 11.023 0.800 -12.256 1.00 0.00 H new ATOM 0 HG2 MET A 28 13.233 -0.320 -12.705 1.00 0.00 H new ATOM 0 HG3 MET A 28 13.907 1.229 -13.169 1.00 0.00 H new ATOM 0 HE1 MET A 28 14.492 3.247 -10.283 1.00 0.00 H new ATOM 0 HE2 MET A 28 13.724 3.260 -11.888 1.00 0.00 H new ATOM 0 HE3 MET A 28 12.723 3.380 -10.422 1.00 0.00 H new ATOM 422 N PHE A 29 9.258 -0.392 -14.093 1.00 0.00 N ATOM 423 CA PHE A 29 8.385 -1.596 -14.122 1.00 0.00 C ATOM 424 C PHE A 29 8.074 -1.941 -15.604 1.00 0.00 C ATOM 425 O PHE A 29 7.911 -3.115 -15.959 1.00 0.00 O ATOM 426 CB PHE A 29 7.089 -1.359 -13.292 1.00 0.00 C ATOM 427 CG PHE A 29 7.312 -0.875 -11.845 1.00 0.00 C ATOM 428 CD1 PHE A 29 8.528 -1.117 -11.194 1.00 0.00 C ATOM 429 CD2 PHE A 29 6.293 -0.199 -11.162 1.00 0.00 C ATOM 430 CE1 PHE A 29 8.724 -0.679 -9.886 1.00 0.00 C ATOM 431 CE2 PHE A 29 6.492 0.236 -9.854 1.00 0.00 C ATOM 432 CZ PHE A 29 7.711 0.006 -9.222 1.00 0.00 C ATOM 0 H PHE A 29 8.795 0.443 -13.733 1.00 0.00 H new ATOM 0 HA PHE A 29 8.895 -2.442 -13.662 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.473 -0.625 -13.812 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.521 -2.289 -13.263 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.317 -1.645 -11.708 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.348 -0.014 -11.652 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.662 -0.871 -9.387 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.701 0.752 -9.330 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.871 0.360 -8.214 1.00 0.00 H new ATOM 442 N ASP A 30 7.966 -0.899 -16.450 1.00 0.00 N ATOM 443 CA ASP A 30 7.689 -1.057 -17.902 1.00 0.00 C ATOM 444 C ASP A 30 8.822 -1.909 -18.536 1.00 0.00 C ATOM 445 O ASP A 30 9.896 -2.072 -17.943 1.00 0.00 O ATOM 446 CB ASP A 30 7.508 0.319 -18.606 1.00 0.00 C ATOM 447 CG ASP A 30 6.554 0.342 -19.812 1.00 0.00 C ATOM 448 OD1 ASP A 30 5.826 -0.652 -20.027 1.00 0.00 O ATOM 449 OD2 ASP A 30 6.526 1.358 -20.542 1.00 0.00 O ATOM 0 H ASP A 30 8.066 0.072 -16.155 1.00 0.00 H new ATOM 0 HA ASP A 30 6.743 -1.580 -18.039 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.147 1.036 -17.869 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.487 0.667 -18.936 1.00 0.00 H new ATOM 454 N ALA A 31 8.574 -2.425 -19.754 1.00 0.00 N ATOM 455 CA ALA A 31 9.554 -3.263 -20.496 1.00 0.00 C ATOM 456 C ALA A 31 9.661 -2.784 -21.970 1.00 0.00 C ATOM 457 O ALA A 31 10.764 -2.677 -22.519 1.00 0.00 O ATOM 458 CB ALA A 31 9.125 -4.740 -20.402 1.00 0.00 C ATOM 0 H ALA A 31 7.697 -2.278 -20.255 1.00 0.00 H new ATOM 0 HA ALA A 31 10.545 -3.164 -20.052 1.00 0.00 H new ATOM 0 HB1 ALA A 31 9.838 -5.361 -20.944 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.099 -5.045 -19.356 1.00 0.00 H new ATOM 0 HB3 ALA A 31 8.134 -4.860 -20.840 1.00 0.00 H new ATOM 464 N ASP A 32 8.498 -2.503 -22.590 1.00 0.00 N ATOM 465 CA ASP A 32 8.413 -2.138 -24.030 1.00 0.00 C ATOM 466 C ASP A 32 8.676 -0.614 -24.172 1.00 0.00 C ATOM 467 O ASP A 32 9.315 -0.168 -25.133 1.00 0.00 O ATOM 468 CB ASP A 32 7.058 -2.571 -24.664 1.00 0.00 C ATOM 469 CG ASP A 32 5.819 -2.444 -23.762 1.00 0.00 C ATOM 470 OD1 ASP A 32 5.231 -1.342 -23.694 1.00 0.00 O ATOM 471 OD2 ASP A 32 5.430 -3.446 -23.121 1.00 0.00 O ATOM 0 H ASP A 32 7.594 -2.520 -22.117 1.00 0.00 H new ATOM 0 HA ASP A 32 9.177 -2.681 -24.587 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.892 -1.974 -25.561 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.145 -3.609 -24.984 1.00 0.00 H new ATOM 476 N GLY A 33 8.200 0.171 -23.187 1.00 0.00 N ATOM 477 CA GLY A 33 8.396 1.645 -23.163 1.00 0.00 C ATOM 478 C GLY A 33 7.166 2.395 -23.740 1.00 0.00 C ATOM 479 O GLY A 33 7.289 3.502 -24.278 1.00 0.00 O ATOM 0 H GLY A 33 7.673 -0.187 -22.390 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.575 1.972 -22.139 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.284 1.904 -23.740 1.00 0.00 H new ATOM 483 N GLY A 34 5.972 1.788 -23.591 1.00 0.00 N ATOM 484 CA GLY A 34 4.691 2.426 -23.990 1.00 0.00 C ATOM 485 C GLY A 34 4.092 3.234 -22.813 1.00 0.00 C ATOM 486 O GLY A 34 4.824 3.806 -21.999 1.00 0.00 O ATOM 0 H GLY A 34 5.863 0.854 -23.196 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.857 3.085 -24.842 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.983 1.662 -24.311 1.00 0.00 H new ATOM 490 N GLY A 35 2.747 3.303 -22.746 1.00 0.00 N ATOM 491 CA GLY A 35 2.026 3.974 -21.637 1.00 0.00 C ATOM 492 C GLY A 35 1.135 2.955 -20.880 1.00 0.00 C ATOM 493 O GLY A 35 0.019 3.284 -20.456 1.00 0.00 O ATOM 0 H GLY A 35 2.131 2.900 -23.452 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.741 4.424 -20.949 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.411 4.783 -22.031 1.00 0.00 H new ATOM 497 N ASP A 36 1.661 1.729 -20.693 1.00 0.00 N ATOM 498 CA ASP A 36 0.938 0.625 -20.008 1.00 0.00 C ATOM 499 C ASP A 36 1.971 -0.440 -19.552 1.00 0.00 C ATOM 500 O ASP A 36 3.099 -0.488 -20.059 1.00 0.00 O ATOM 501 CB ASP A 36 -0.182 0.027 -20.909 1.00 0.00 C ATOM 502 CG ASP A 36 -0.005 0.216 -22.425 1.00 0.00 C ATOM 503 OD1 ASP A 36 0.706 -0.595 -23.058 1.00 0.00 O ATOM 504 OD2 ASP A 36 -0.584 1.172 -22.987 1.00 0.00 O ATOM 0 H ASP A 36 2.596 1.470 -21.009 1.00 0.00 H new ATOM 0 HA ASP A 36 0.427 1.012 -19.127 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.254 -1.041 -20.703 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.132 0.473 -20.616 1.00 0.00 H new ATOM 509 N ILE A 37 1.561 -1.312 -18.611 1.00 0.00 N ATOM 510 CA ILE A 37 2.386 -2.436 -18.091 1.00 0.00 C ATOM 511 C ILE A 37 1.579 -3.758 -18.216 1.00 0.00 C ATOM 512 O ILE A 37 0.356 -3.736 -18.416 1.00 0.00 O ATOM 513 CB ILE A 37 2.944 -2.200 -16.638 1.00 0.00 C ATOM 514 CG1 ILE A 37 3.487 -0.764 -16.354 1.00 0.00 C ATOM 515 CG2 ILE A 37 3.978 -3.288 -16.253 1.00 0.00 C ATOM 516 CD1 ILE A 37 3.629 -0.382 -14.872 1.00 0.00 C ATOM 0 H ILE A 37 0.637 -1.261 -18.181 1.00 0.00 H new ATOM 0 HA ILE A 37 3.283 -2.504 -18.706 1.00 0.00 H new ATOM 0 HB ILE A 37 2.073 -2.289 -15.989 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.462 -0.664 -16.830 1.00 0.00 H new ATOM 0 HG13 ILE A 37 2.823 -0.044 -16.833 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.346 -3.099 -15.245 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.504 -4.269 -16.289 1.00 0.00 H new ATOM 0 HG23 ILE A 37 4.812 -3.262 -16.954 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.014 0.635 -14.794 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.655 -0.440 -14.386 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.319 -1.070 -14.384 1.00 0.00 H new ATOM 528 N SER A 38 2.269 -4.907 -18.089 1.00 0.00 N ATOM 529 CA SER A 38 1.643 -6.254 -18.180 1.00 0.00 C ATOM 530 C SER A 38 2.074 -7.115 -16.960 1.00 0.00 C ATOM 531 O SER A 38 2.669 -6.602 -16.005 1.00 0.00 O ATOM 532 CB SER A 38 2.027 -6.907 -19.528 1.00 0.00 C ATOM 533 OG SER A 38 3.156 -7.763 -19.390 1.00 0.00 O ATOM 0 H SER A 38 3.275 -4.936 -17.921 1.00 0.00 H new ATOM 0 HA SER A 38 0.556 -6.172 -18.151 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.181 -7.478 -19.911 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.245 -6.130 -20.261 1.00 0.00 H new ATOM 0 HG SER A 38 3.372 -8.162 -20.259 1.00 0.00 H new ATOM 539 N THR A 39 1.788 -8.429 -17.031 1.00 0.00 N ATOM 540 CA THR A 39 2.126 -9.400 -15.957 1.00 0.00 C ATOM 541 C THR A 39 3.603 -9.845 -16.131 1.00 0.00 C ATOM 542 O THR A 39 4.386 -9.819 -15.173 1.00 0.00 O ATOM 543 CB THR A 39 1.133 -10.605 -15.920 1.00 0.00 C ATOM 544 OG1 THR A 39 0.344 -10.646 -17.106 1.00 0.00 O ATOM 545 CG2 THR A 39 0.178 -10.630 -14.712 1.00 0.00 C ATOM 0 H THR A 39 1.317 -8.853 -17.830 1.00 0.00 H new ATOM 0 HA THR A 39 2.020 -8.915 -14.987 1.00 0.00 H new ATOM 0 HB THR A 39 1.780 -11.478 -15.834 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.270 -11.409 -17.064 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.470 -11.504 -14.778 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.758 -10.678 -13.790 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.431 -9.726 -14.711 1.00 0.00 H new ATOM 553 N LYS A 40 3.971 -10.251 -17.361 1.00 0.00 N ATOM 554 CA LYS A 40 5.350 -10.707 -17.683 1.00 0.00 C ATOM 555 C LYS A 40 6.345 -9.570 -17.326 1.00 0.00 C ATOM 556 O LYS A 40 7.382 -9.810 -16.697 1.00 0.00 O ATOM 557 CB LYS A 40 5.410 -11.149 -19.174 1.00 0.00 C ATOM 558 CG LYS A 40 6.582 -12.079 -19.577 1.00 0.00 C ATOM 559 CD LYS A 40 7.876 -11.448 -20.145 1.00 0.00 C ATOM 560 CE LYS A 40 8.903 -12.414 -20.773 1.00 0.00 C ATOM 561 NZ LYS A 40 8.342 -13.729 -21.129 1.00 0.00 N ATOM 0 H LYS A 40 3.333 -10.275 -18.157 1.00 0.00 H new ATOM 0 HA LYS A 40 5.635 -11.578 -17.093 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.475 -11.654 -19.417 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.458 -10.253 -19.793 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.858 -12.662 -18.698 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.205 -12.782 -20.320 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.593 -10.715 -20.900 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.370 -10.903 -19.341 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.321 -11.953 -21.668 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.727 -12.558 -20.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.074 -14.305 -21.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.014 -14.211 -20.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.541 -13.600 -21.780 1.00 0.00 H new ATOM 575 N GLU A 41 6.009 -8.333 -17.739 1.00 0.00 N ATOM 576 CA GLU A 41 6.898 -7.152 -17.576 1.00 0.00 C ATOM 577 C GLU A 41 7.139 -6.906 -16.062 1.00 0.00 C ATOM 578 O GLU A 41 8.284 -6.751 -15.621 1.00 0.00 O ATOM 579 CB GLU A 41 6.316 -5.905 -18.302 1.00 0.00 C ATOM 580 CG GLU A 41 5.549 -6.135 -19.628 1.00 0.00 C ATOM 581 CD GLU A 41 5.344 -4.868 -20.464 1.00 0.00 C ATOM 582 OE1 GLU A 41 6.300 -4.072 -20.601 1.00 0.00 O ATOM 583 OE2 GLU A 41 4.226 -4.662 -20.986 1.00 0.00 O ATOM 0 H GLU A 41 5.121 -8.118 -18.193 1.00 0.00 H new ATOM 0 HA GLU A 41 7.862 -7.348 -18.047 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.644 -5.398 -17.610 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.140 -5.221 -18.506 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.092 -6.867 -20.226 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.575 -6.568 -19.401 1.00 0.00 H new ATOM 590 N LEU A 42 6.041 -6.843 -15.286 1.00 0.00 N ATOM 591 CA LEU A 42 6.088 -6.507 -13.838 1.00 0.00 C ATOM 592 C LEU A 42 7.026 -7.525 -13.137 1.00 0.00 C ATOM 593 O LEU A 42 7.733 -7.182 -12.182 1.00 0.00 O ATOM 594 CB LEU A 42 4.657 -6.516 -13.219 1.00 0.00 C ATOM 595 CG LEU A 42 4.439 -5.705 -11.909 1.00 0.00 C ATOM 596 CD1 LEU A 42 3.018 -5.111 -11.810 1.00 0.00 C ATOM 597 CD2 LEU A 42 4.735 -6.565 -10.664 1.00 0.00 C ATOM 0 H LEU A 42 5.099 -7.021 -15.635 1.00 0.00 H new ATOM 0 HA LEU A 42 6.479 -5.500 -13.696 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.963 -6.137 -13.969 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.381 -7.552 -13.024 1.00 0.00 H new ATOM 0 HG LEU A 42 5.144 -4.874 -11.945 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.920 -4.555 -10.877 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.844 -4.441 -12.652 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.284 -5.917 -11.831 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.574 -5.971 -9.765 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.070 -7.429 -10.652 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.770 -6.904 -10.694 1.00 0.00 H new ATOM 609 N GLY A 43 6.998 -8.788 -13.607 1.00 0.00 N ATOM 610 CA GLY A 43 7.751 -9.901 -12.978 1.00 0.00 C ATOM 611 C GLY A 43 9.257 -9.544 -12.874 1.00 0.00 C ATOM 612 O GLY A 43 9.884 -9.753 -11.827 1.00 0.00 O ATOM 0 H GLY A 43 6.459 -9.068 -14.426 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.350 -10.105 -11.985 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.626 -10.811 -13.565 1.00 0.00 H new ATOM 616 N THR A 44 9.818 -9.007 -13.973 1.00 0.00 N ATOM 617 CA THR A 44 11.271 -8.709 -14.080 1.00 0.00 C ATOM 618 C THR A 44 11.694 -7.837 -12.866 1.00 0.00 C ATOM 619 O THR A 44 12.763 -8.044 -12.282 1.00 0.00 O ATOM 620 CB THR A 44 11.634 -8.053 -15.449 1.00 0.00 C ATOM 621 OG1 THR A 44 11.905 -9.052 -16.430 1.00 0.00 O ATOM 622 CG2 THR A 44 12.831 -7.084 -15.415 1.00 0.00 C ATOM 0 H THR A 44 9.287 -8.766 -14.810 1.00 0.00 H new ATOM 0 HA THR A 44 11.835 -9.642 -14.052 1.00 0.00 H new ATOM 0 HB THR A 44 10.753 -7.463 -15.702 1.00 0.00 H new ATOM 0 HG1 THR A 44 12.129 -8.622 -17.282 1.00 0.00 H new ATOM 0 HG21 THR A 44 13.002 -6.682 -16.414 1.00 0.00 H new ATOM 0 HG22 THR A 44 12.618 -6.266 -14.726 1.00 0.00 H new ATOM 0 HG23 THR A 44 13.721 -7.617 -15.081 1.00 0.00 H new ATOM 630 N VAL A 45 10.849 -6.846 -12.523 1.00 0.00 N ATOM 631 CA VAL A 45 11.139 -5.853 -11.454 1.00 0.00 C ATOM 632 C VAL A 45 11.029 -6.590 -10.090 1.00 0.00 C ATOM 633 O VAL A 45 11.765 -6.277 -9.145 1.00 0.00 O ATOM 634 CB VAL A 45 10.219 -4.586 -11.565 1.00 0.00 C ATOM 635 CG1 VAL A 45 9.738 -4.027 -10.202 1.00 0.00 C ATOM 636 CG2 VAL A 45 10.883 -3.429 -12.350 1.00 0.00 C ATOM 0 H VAL A 45 9.945 -6.706 -12.975 1.00 0.00 H new ATOM 0 HA VAL A 45 12.149 -5.456 -11.559 1.00 0.00 H new ATOM 0 HB VAL A 45 9.351 -4.957 -12.111 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.108 -3.153 -10.369 1.00 0.00 H new ATOM 0 HG12 VAL A 45 9.166 -4.792 -9.677 1.00 0.00 H new ATOM 0 HG13 VAL A 45 10.601 -3.743 -9.600 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.200 -2.580 -12.394 1.00 0.00 H new ATOM 0 HG22 VAL A 45 11.803 -3.129 -11.848 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.114 -3.762 -13.362 1.00 0.00 H new ATOM 646 N MET A 46 10.086 -7.546 -9.995 1.00 0.00 N ATOM 647 CA MET A 46 9.798 -8.282 -8.735 1.00 0.00 C ATOM 648 C MET A 46 11.096 -9.018 -8.304 1.00 0.00 C ATOM 649 O MET A 46 11.368 -9.169 -7.107 1.00 0.00 O ATOM 650 CB MET A 46 8.598 -9.255 -8.906 1.00 0.00 C ATOM 651 CG MET A 46 7.253 -8.603 -9.280 1.00 0.00 C ATOM 652 SD MET A 46 5.951 -9.189 -8.173 1.00 0.00 S ATOM 653 CE MET A 46 6.733 -8.971 -6.561 1.00 0.00 C ATOM 0 H MET A 46 9.502 -7.834 -10.780 1.00 0.00 H new ATOM 0 HA MET A 46 9.501 -7.585 -7.952 1.00 0.00 H new ATOM 0 HB2 MET A 46 8.853 -9.984 -9.675 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.466 -9.806 -7.975 1.00 0.00 H new ATOM 0 HG2 MET A 46 7.335 -7.518 -9.215 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.998 -8.842 -10.312 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.968 -8.784 -5.808 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.286 -9.873 -6.300 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.418 -8.124 -6.600 1.00 0.00 H new ATOM 663 N ARG A 47 11.868 -9.495 -9.297 1.00 0.00 N ATOM 664 CA ARG A 47 13.117 -10.268 -9.060 1.00 0.00 C ATOM 665 C ARG A 47 14.083 -9.410 -8.196 1.00 0.00 C ATOM 666 O ARG A 47 14.647 -9.899 -7.210 1.00 0.00 O ATOM 667 CB ARG A 47 13.774 -10.671 -10.409 1.00 0.00 C ATOM 668 CG ARG A 47 13.298 -12.025 -10.985 1.00 0.00 C ATOM 669 CD ARG A 47 14.215 -12.568 -12.098 1.00 0.00 C ATOM 670 NE ARG A 47 15.338 -13.376 -11.555 1.00 0.00 N ATOM 671 CZ ARG A 47 16.031 -14.303 -12.249 1.00 0.00 C ATOM 672 NH1 ARG A 47 15.798 -14.609 -13.524 1.00 0.00 N ATOM 673 NH2 ARG A 47 17.000 -14.947 -11.625 1.00 0.00 N ATOM 0 H ARG A 47 11.652 -9.360 -10.285 1.00 0.00 H new ATOM 0 HA ARG A 47 12.885 -11.189 -8.525 1.00 0.00 H new ATOM 0 HB2 ARG A 47 13.573 -9.890 -11.142 1.00 0.00 H new ATOM 0 HB3 ARG A 47 14.855 -10.710 -10.273 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.244 -12.756 -10.179 1.00 0.00 H new ATOM 0 HG3 ARG A 47 12.288 -11.910 -11.379 1.00 0.00 H new ATOM 0 HD2 ARG A 47 13.628 -13.179 -12.784 1.00 0.00 H new ATOM 0 HD3 ARG A 47 14.615 -11.735 -12.676 1.00 0.00 H new ATOM 0 HE ARG A 47 15.605 -13.218 -10.583 1.00 0.00 H new ATOM 0 HH11 ARG A 47 15.057 -14.131 -14.036 1.00 0.00 H new ATOM 0 HH12 ARG A 47 16.361 -15.321 -13.989 1.00 0.00 H new ATOM 0 HH21 ARG A 47 17.205 -14.738 -10.648 1.00 0.00 H new ATOM 0 HH22 ARG A 47 17.544 -15.654 -12.120 1.00 0.00 H new ATOM 687 N MET A 48 14.279 -8.141 -8.606 1.00 0.00 N ATOM 688 CA MET A 48 15.192 -7.198 -7.906 1.00 0.00 C ATOM 689 C MET A 48 14.844 -7.235 -6.392 1.00 0.00 C ATOM 690 O MET A 48 15.726 -7.072 -5.540 1.00 0.00 O ATOM 691 CB MET A 48 15.100 -5.760 -8.493 1.00 0.00 C ATOM 692 CG MET A 48 16.229 -5.357 -9.461 1.00 0.00 C ATOM 693 SD MET A 48 16.650 -3.615 -9.231 1.00 0.00 S ATOM 694 CE MET A 48 16.759 -3.050 -10.941 1.00 0.00 C ATOM 0 H MET A 48 13.818 -7.738 -9.422 1.00 0.00 H new ATOM 0 HA MET A 48 16.227 -7.506 -8.052 1.00 0.00 H new ATOM 0 HB2 MET A 48 14.148 -5.661 -9.014 1.00 0.00 H new ATOM 0 HB3 MET A 48 15.086 -5.050 -7.666 1.00 0.00 H new ATOM 0 HG2 MET A 48 17.108 -5.978 -9.286 1.00 0.00 H new ATOM 0 HG3 MET A 48 15.916 -5.531 -10.490 1.00 0.00 H new ATOM 0 HE1 MET A 48 17.013 -1.990 -10.959 1.00 0.00 H new ATOM 0 HE2 MET A 48 17.530 -3.616 -11.463 1.00 0.00 H new ATOM 0 HE3 MET A 48 15.800 -3.202 -11.436 1.00 0.00 H new ATOM 704 N LEU A 49 13.548 -7.419 -6.079 1.00 0.00 N ATOM 705 CA LEU A 49 13.043 -7.442 -4.680 1.00 0.00 C ATOM 706 C LEU A 49 13.939 -8.408 -3.860 1.00 0.00 C ATOM 707 O LEU A 49 14.739 -7.979 -3.020 1.00 0.00 O ATOM 708 CB LEU A 49 11.543 -7.865 -4.637 1.00 0.00 C ATOM 709 CG LEU A 49 10.711 -7.430 -3.396 1.00 0.00 C ATOM 710 CD1 LEU A 49 10.680 -5.899 -3.211 1.00 0.00 C ATOM 711 CD2 LEU A 49 9.272 -7.979 -3.468 1.00 0.00 C ATOM 0 H LEU A 49 12.819 -7.556 -6.779 1.00 0.00 H new ATOM 0 HA LEU A 49 13.094 -6.445 -4.243 1.00 0.00 H new ATOM 0 HB2 LEU A 49 11.055 -7.466 -5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 49 11.497 -8.952 -4.709 1.00 0.00 H new ATOM 0 HG LEU A 49 11.213 -7.858 -2.528 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.086 -5.651 -2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 49 11.696 -5.528 -3.079 1.00 0.00 H new ATOM 0 HD13 LEU A 49 10.235 -5.435 -4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.716 -7.658 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.782 -7.599 -4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.299 -9.068 -3.503 1.00 0.00 H new ATOM 723 N GLY A 50 13.771 -9.725 -4.096 1.00 0.00 N ATOM 724 CA GLY A 50 14.541 -10.773 -3.380 1.00 0.00 C ATOM 725 C GLY A 50 14.023 -12.180 -3.777 1.00 0.00 C ATOM 726 O GLY A 50 14.802 -13.140 -3.854 1.00 0.00 O ATOM 0 H GLY A 50 13.108 -10.093 -4.778 1.00 0.00 H new ATOM 0 HA2 GLY A 50 15.600 -10.686 -3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 50 14.447 -10.633 -2.303 1.00 0.00 H new ATOM 730 N GLN A 51 12.705 -12.280 -4.035 1.00 0.00 N ATOM 731 CA GLN A 51 12.025 -13.568 -4.334 1.00 0.00 C ATOM 732 C GLN A 51 12.186 -13.863 -5.850 1.00 0.00 C ATOM 733 O GLN A 51 12.999 -13.230 -6.534 1.00 0.00 O ATOM 734 CB GLN A 51 10.534 -13.508 -3.892 1.00 0.00 C ATOM 735 CG GLN A 51 10.178 -12.438 -2.831 1.00 0.00 C ATOM 736 CD GLN A 51 8.800 -12.627 -2.173 1.00 0.00 C ATOM 737 OE1 GLN A 51 7.794 -12.082 -2.629 1.00 0.00 O ATOM 738 NE2 GLN A 51 8.720 -13.399 -1.100 1.00 0.00 N ATOM 0 H GLN A 51 12.077 -11.476 -4.044 1.00 0.00 H new ATOM 0 HA GLN A 51 12.479 -14.385 -3.773 1.00 0.00 H new ATOM 0 HB2 GLN A 51 9.921 -13.331 -4.776 1.00 0.00 H new ATOM 0 HB3 GLN A 51 10.253 -14.486 -3.500 1.00 0.00 H new ATOM 0 HG2 GLN A 51 10.942 -12.447 -2.054 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.211 -11.454 -3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 51 9.559 -13.846 -0.730 1.00 0.00 H new ATOM 0 HE22 GLN A 51 7.820 -13.547 -0.644 1.00 0.00 H new ATOM 747 N ASN A 52 11.378 -14.809 -6.364 1.00 0.00 N ATOM 748 CA ASN A 52 11.330 -15.134 -7.814 1.00 0.00 C ATOM 749 C ASN A 52 9.930 -15.738 -8.196 1.00 0.00 C ATOM 750 O ASN A 52 9.749 -16.946 -8.008 1.00 0.00 O ATOM 751 CB ASN A 52 12.500 -16.100 -8.148 1.00 0.00 C ATOM 752 CG ASN A 52 12.928 -16.114 -9.631 1.00 0.00 C ATOM 753 OD1 ASN A 52 12.787 -15.121 -10.345 1.00 0.00 O ATOM 754 ND2 ASN A 52 13.460 -17.224 -10.121 1.00 0.00 N ATOM 0 H ASN A 52 10.742 -15.369 -5.796 1.00 0.00 H new ATOM 0 HA ASN A 52 11.451 -14.229 -8.409 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.362 -15.828 -7.539 1.00 0.00 H new ATOM 0 HB3 ASN A 52 12.211 -17.111 -7.859 1.00 0.00 H new ATOM 0 HD21 ASN A 52 13.756 -17.260 -11.096 1.00 0.00 H new ATOM 0 HD22 ASN A 52 13.573 -18.042 -9.523 1.00 0.00 H new ATOM 761 N PRO A 53 8.913 -14.958 -8.680 1.00 0.00 N ATOM 762 CA PRO A 53 7.559 -15.485 -8.990 1.00 0.00 C ATOM 763 C PRO A 53 7.522 -16.245 -10.344 1.00 0.00 C ATOM 764 O PRO A 53 8.562 -16.460 -10.978 1.00 0.00 O ATOM 765 CB PRO A 53 6.701 -14.203 -8.963 1.00 0.00 C ATOM 766 CG PRO A 53 7.639 -13.059 -9.354 1.00 0.00 C ATOM 767 CD PRO A 53 9.011 -13.487 -8.837 1.00 0.00 C ATOM 0 HA PRO A 53 7.200 -16.240 -8.290 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.866 -14.278 -9.659 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.277 -14.038 -7.973 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.652 -12.909 -10.434 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.323 -12.117 -8.905 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.800 -13.215 -9.538 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.246 -13.003 -7.889 1.00 0.00 H new ATOM 775 N THR A 54 6.313 -16.666 -10.760 1.00 0.00 N ATOM 776 CA THR A 54 6.098 -17.407 -12.032 1.00 0.00 C ATOM 777 C THR A 54 4.936 -16.736 -12.815 1.00 0.00 C ATOM 778 O THR A 54 4.375 -15.723 -12.382 1.00 0.00 O ATOM 779 CB THR A 54 5.859 -18.931 -11.788 1.00 0.00 C ATOM 780 OG1 THR A 54 6.509 -19.709 -12.790 1.00 0.00 O ATOM 781 CG2 THR A 54 4.381 -19.363 -11.736 1.00 0.00 C ATOM 0 H THR A 54 5.456 -16.506 -10.231 1.00 0.00 H new ATOM 0 HA THR A 54 7.002 -17.352 -12.638 1.00 0.00 H new ATOM 0 HB THR A 54 6.279 -19.110 -10.798 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.350 -20.661 -12.620 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.322 -20.438 -11.563 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.876 -18.836 -10.926 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.898 -19.121 -12.683 1.00 0.00 H new ATOM 789 N LYS A 55 4.608 -17.305 -13.992 1.00 0.00 N ATOM 790 CA LYS A 55 3.570 -16.753 -14.903 1.00 0.00 C ATOM 791 C LYS A 55 2.185 -16.957 -14.231 1.00 0.00 C ATOM 792 O LYS A 55 1.295 -16.106 -14.346 1.00 0.00 O ATOM 793 CB LYS A 55 3.663 -17.431 -16.304 1.00 0.00 C ATOM 794 CG LYS A 55 4.968 -17.212 -17.109 1.00 0.00 C ATOM 795 CD LYS A 55 5.400 -18.401 -17.997 1.00 0.00 C ATOM 796 CE LYS A 55 5.766 -19.684 -17.223 1.00 0.00 C ATOM 797 NZ LYS A 55 7.221 -19.888 -17.087 1.00 0.00 N ATOM 0 H LYS A 55 5.049 -18.156 -14.342 1.00 0.00 H new ATOM 0 HA LYS A 55 3.723 -15.687 -15.070 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.524 -18.504 -16.170 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.829 -17.074 -16.908 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.843 -16.333 -17.742 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.774 -16.989 -16.410 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.592 -18.630 -18.692 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.259 -18.097 -18.596 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.318 -19.642 -16.230 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.332 -20.544 -17.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.401 -20.765 -16.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.651 -19.958 -18.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.638 -19.084 -16.576 1.00 0.00 H new ATOM 811 N GLU A 56 2.024 -18.096 -13.533 1.00 0.00 N ATOM 812 CA GLU A 56 0.730 -18.497 -12.919 1.00 0.00 C ATOM 813 C GLU A 56 0.471 -17.591 -11.685 1.00 0.00 C ATOM 814 O GLU A 56 -0.633 -17.065 -11.507 1.00 0.00 O ATOM 815 CB GLU A 56 0.738 -20.017 -12.586 1.00 0.00 C ATOM 816 CG GLU A 56 0.423 -20.982 -13.754 1.00 0.00 C ATOM 817 CD GLU A 56 -1.068 -21.291 -13.928 1.00 0.00 C ATOM 818 OE1 GLU A 56 -1.810 -20.424 -14.439 1.00 0.00 O ATOM 819 OE2 GLU A 56 -1.504 -22.401 -13.550 1.00 0.00 O ATOM 0 H GLU A 56 2.777 -18.765 -13.375 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.097 -18.353 -13.615 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.719 -20.274 -12.187 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.014 -20.196 -11.791 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.804 -20.551 -14.680 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.960 -21.917 -13.593 1.00 0.00 H new ATOM 826 N GLU A 57 1.507 -17.423 -10.841 1.00 0.00 N ATOM 827 CA GLU A 57 1.398 -16.675 -9.561 1.00 0.00 C ATOM 828 C GLU A 57 1.116 -15.180 -9.872 1.00 0.00 C ATOM 829 O GLU A 57 0.376 -14.510 -9.142 1.00 0.00 O ATOM 830 CB GLU A 57 2.664 -16.875 -8.678 1.00 0.00 C ATOM 831 CG GLU A 57 3.425 -18.218 -8.804 1.00 0.00 C ATOM 832 CD GLU A 57 3.898 -18.800 -7.468 1.00 0.00 C ATOM 833 OE1 GLU A 57 3.072 -18.928 -6.537 1.00 0.00 O ATOM 834 OE2 GLU A 57 5.099 -19.129 -7.342 1.00 0.00 O ATOM 0 H GLU A 57 2.439 -17.797 -11.020 1.00 0.00 H new ATOM 0 HA GLU A 57 0.565 -17.066 -8.977 1.00 0.00 H new ATOM 0 HB2 GLU A 57 3.363 -16.071 -8.907 1.00 0.00 H new ATOM 0 HB3 GLU A 57 2.369 -16.753 -7.636 1.00 0.00 H new ATOM 0 HG2 GLU A 57 2.778 -18.945 -9.295 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.290 -18.073 -9.451 1.00 0.00 H new ATOM 841 N LEU A 58 1.740 -14.665 -10.948 1.00 0.00 N ATOM 842 CA LEU A 58 1.642 -13.233 -11.336 1.00 0.00 C ATOM 843 C LEU A 58 0.215 -12.959 -11.885 1.00 0.00 C ATOM 844 O LEU A 58 -0.346 -11.878 -11.671 1.00 0.00 O ATOM 845 CB LEU A 58 2.778 -12.912 -12.350 1.00 0.00 C ATOM 846 CG LEU A 58 4.114 -12.382 -11.756 1.00 0.00 C ATOM 847 CD1 LEU A 58 5.318 -13.010 -12.485 1.00 0.00 C ATOM 848 CD2 LEU A 58 4.225 -10.843 -11.795 1.00 0.00 C ATOM 0 H LEU A 58 2.324 -15.220 -11.573 1.00 0.00 H new ATOM 0 HA LEU A 58 1.783 -12.568 -10.484 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.993 -13.817 -12.918 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.403 -12.173 -13.058 1.00 0.00 H new ATOM 0 HG LEU A 58 4.121 -12.679 -10.707 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.244 -12.627 -12.055 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.287 -14.094 -12.372 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.276 -12.754 -13.544 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.179 -10.536 -11.367 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.164 -10.500 -12.828 1.00 0.00 H new ATOM 0 HD23 LEU A 58 3.411 -10.405 -11.218 1.00 0.00 H new ATOM 860 N ASP A 59 -0.362 -13.963 -12.572 1.00 0.00 N ATOM 861 CA ASP A 59 -1.687 -13.840 -13.235 1.00 0.00 C ATOM 862 C ASP A 59 -2.766 -13.578 -12.149 1.00 0.00 C ATOM 863 O ASP A 59 -3.684 -12.774 -12.351 1.00 0.00 O ATOM 864 CB ASP A 59 -2.008 -15.085 -14.112 1.00 0.00 C ATOM 865 CG ASP A 59 -3.295 -15.008 -14.951 1.00 0.00 C ATOM 866 OD1 ASP A 59 -3.780 -13.886 -15.216 1.00 0.00 O ATOM 867 OD2 ASP A 59 -3.821 -16.071 -15.350 1.00 0.00 O ATOM 0 H ASP A 59 0.069 -14.880 -12.686 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.675 -12.995 -13.923 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -1.169 -15.255 -14.786 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.075 -15.956 -13.460 1.00 0.00 H new ATOM 872 N ALA A 60 -2.652 -14.287 -11.010 1.00 0.00 N ATOM 873 CA ALA A 60 -3.630 -14.192 -9.894 1.00 0.00 C ATOM 874 C ALA A 60 -3.494 -12.816 -9.185 1.00 0.00 C ATOM 875 O ALA A 60 -4.497 -12.196 -8.815 1.00 0.00 O ATOM 876 CB ALA A 60 -3.403 -15.366 -8.922 1.00 0.00 C ATOM 0 H ALA A 60 -1.888 -14.939 -10.832 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.648 -14.260 -10.278 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.117 -15.302 -8.101 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -3.542 -16.309 -9.451 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.389 -15.319 -8.525 1.00 0.00 H new ATOM 882 N ILE A 61 -2.239 -12.361 -9.010 1.00 0.00 N ATOM 883 CA ILE A 61 -1.922 -11.117 -8.259 1.00 0.00 C ATOM 884 C ILE A 61 -2.740 -9.981 -8.933 1.00 0.00 C ATOM 885 O ILE A 61 -3.317 -9.129 -8.245 1.00 0.00 O ATOM 886 CB ILE A 61 -0.370 -10.857 -8.178 1.00 0.00 C ATOM 887 CG1 ILE A 61 0.267 -11.412 -6.864 1.00 0.00 C ATOM 888 CG2 ILE A 61 -0.007 -9.358 -8.353 1.00 0.00 C ATOM 889 CD1 ILE A 61 1.117 -10.415 -6.059 1.00 0.00 C ATOM 0 H ILE A 61 -1.416 -12.837 -9.380 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.212 -11.188 -7.211 1.00 0.00 H new ATOM 0 HB ILE A 61 0.055 -11.409 -9.016 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -0.533 -11.780 -6.222 1.00 0.00 H new ATOM 0 HG13 ILE A 61 0.890 -12.269 -7.119 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.074 -9.236 -8.289 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -0.354 -9.011 -9.326 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -0.486 -8.774 -7.567 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.509 -10.907 -5.169 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.946 -10.064 -6.674 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.500 -9.567 -5.763 1.00 0.00 H new ATOM 901 N ILE A 62 -2.780 -9.986 -10.279 1.00 0.00 N ATOM 902 CA ILE A 62 -3.426 -8.917 -11.088 1.00 0.00 C ATOM 903 C ILE A 62 -4.958 -9.118 -10.929 1.00 0.00 C ATOM 904 O ILE A 62 -5.716 -8.143 -10.854 1.00 0.00 O ATOM 905 CB ILE A 62 -2.908 -8.910 -12.574 1.00 0.00 C ATOM 906 CG1 ILE A 62 -1.564 -8.131 -12.742 1.00 0.00 C ATOM 907 CG2 ILE A 62 -3.966 -8.364 -13.572 1.00 0.00 C ATOM 908 CD1 ILE A 62 -1.029 -8.018 -14.179 1.00 0.00 C ATOM 0 H ILE A 62 -2.367 -10.729 -10.843 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.162 -7.920 -10.735 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.722 -9.957 -12.815 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.697 -7.125 -12.344 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -0.805 -8.618 -12.130 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.556 -8.381 -14.582 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.860 -8.987 -13.532 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.225 -7.340 -13.303 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.094 -7.459 -14.176 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.854 -9.016 -14.582 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.760 -7.500 -14.800 1.00 0.00 H new ATOM 920 N GLU A 63 -5.398 -10.391 -10.903 1.00 0.00 N ATOM 921 CA GLU A 63 -6.836 -10.749 -10.757 1.00 0.00 C ATOM 922 C GLU A 63 -7.419 -9.944 -9.564 1.00 0.00 C ATOM 923 O GLU A 63 -8.578 -9.513 -9.599 1.00 0.00 O ATOM 924 CB GLU A 63 -7.005 -12.289 -10.610 1.00 0.00 C ATOM 925 CG GLU A 63 -8.379 -12.874 -11.014 1.00 0.00 C ATOM 926 CD GLU A 63 -8.450 -14.404 -10.959 1.00 0.00 C ATOM 927 OE1 GLU A 63 -7.846 -15.005 -10.042 1.00 0.00 O ATOM 928 OE2 GLU A 63 -9.106 -15.012 -11.833 1.00 0.00 O ATOM 0 H GLU A 63 -4.779 -11.198 -10.981 1.00 0.00 H new ATOM 0 HA GLU A 63 -7.399 -10.479 -11.651 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -6.237 -12.775 -11.211 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -6.813 -12.556 -9.571 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.144 -12.462 -10.357 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.618 -12.546 -12.026 1.00 0.00 H new ATOM 935 N GLU A 64 -6.598 -9.754 -8.514 1.00 0.00 N ATOM 936 CA GLU A 64 -7.033 -9.101 -7.251 1.00 0.00 C ATOM 937 C GLU A 64 -7.238 -7.587 -7.528 1.00 0.00 C ATOM 938 O GLU A 64 -8.370 -7.089 -7.509 1.00 0.00 O ATOM 939 CB GLU A 64 -6.014 -9.395 -6.113 1.00 0.00 C ATOM 940 CG GLU A 64 -5.573 -8.187 -5.252 1.00 0.00 C ATOM 941 CD GLU A 64 -5.066 -8.563 -3.856 1.00 0.00 C ATOM 942 OE1 GLU A 64 -4.494 -9.664 -3.696 1.00 0.00 O ATOM 943 OE2 GLU A 64 -5.233 -7.757 -2.914 1.00 0.00 O ATOM 0 H GLU A 64 -5.620 -10.044 -8.510 1.00 0.00 H new ATOM 0 HA GLU A 64 -7.984 -9.506 -6.905 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.448 -10.145 -5.452 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.124 -9.840 -6.558 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.786 -7.647 -5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.415 -7.502 -5.148 1.00 0.00 H new ATOM 950 N VAL A 65 -6.129 -6.876 -7.809 1.00 0.00 N ATOM 951 CA VAL A 65 -6.141 -5.409 -8.052 1.00 0.00 C ATOM 952 C VAL A 65 -6.387 -5.191 -9.571 1.00 0.00 C ATOM 953 O VAL A 65 -5.439 -4.970 -10.337 1.00 0.00 O ATOM 954 CB VAL A 65 -4.839 -4.714 -7.515 1.00 0.00 C ATOM 955 CG1 VAL A 65 -3.522 -5.381 -7.985 1.00 0.00 C ATOM 956 CG2 VAL A 65 -4.770 -3.210 -7.874 1.00 0.00 C ATOM 0 H VAL A 65 -5.201 -7.294 -7.875 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.945 -4.931 -7.493 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.920 -4.835 -6.435 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.672 -4.840 -7.570 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.496 -6.416 -7.643 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -3.471 -5.357 -9.074 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.849 -2.783 -7.477 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.786 -3.093 -8.958 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.626 -2.693 -7.440 1.00 0.00 H new ATOM 966 N ASP A 66 -7.663 -5.255 -9.992 1.00 0.00 N ATOM 967 CA ASP A 66 -8.057 -5.067 -11.414 1.00 0.00 C ATOM 968 C ASP A 66 -9.605 -5.146 -11.514 1.00 0.00 C ATOM 969 O ASP A 66 -10.161 -6.013 -12.203 1.00 0.00 O ATOM 970 CB ASP A 66 -7.336 -6.084 -12.347 1.00 0.00 C ATOM 971 CG ASP A 66 -7.773 -6.076 -13.822 1.00 0.00 C ATOM 972 OD1 ASP A 66 -7.375 -5.154 -14.567 1.00 0.00 O ATOM 973 OD2 ASP A 66 -8.509 -6.998 -14.239 1.00 0.00 O ATOM 0 H ASP A 66 -8.449 -5.436 -9.368 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.739 -4.084 -11.760 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -6.265 -5.888 -12.305 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -7.492 -7.086 -11.948 1.00 0.00 H new ATOM 978 N GLU A 67 -10.292 -4.245 -10.790 1.00 0.00 N ATOM 979 CA GLU A 67 -11.775 -4.189 -10.714 1.00 0.00 C ATOM 980 C GLU A 67 -12.325 -3.317 -11.875 1.00 0.00 C ATOM 981 O GLU A 67 -13.425 -2.751 -11.759 1.00 0.00 O ATOM 982 CB GLU A 67 -12.216 -3.675 -9.309 1.00 0.00 C ATOM 983 CG GLU A 67 -12.180 -2.143 -9.093 1.00 0.00 C ATOM 984 CD GLU A 67 -13.169 -1.635 -8.040 1.00 0.00 C ATOM 985 OE1 GLU A 67 -13.435 -2.364 -7.058 1.00 0.00 O ATOM 986 OE2 GLU A 67 -13.688 -0.507 -8.191 1.00 0.00 O ATOM 0 H GLU A 67 -9.834 -3.524 -10.232 1.00 0.00 H new ATOM 0 HA GLU A 67 -12.197 -5.187 -10.833 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -13.232 -4.022 -9.122 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -11.577 -4.141 -8.559 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -11.172 -1.852 -8.798 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -12.390 -1.648 -10.041 1.00 0.00 H new ATOM 993 N ASP A 68 -11.575 -3.205 -12.986 1.00 0.00 N ATOM 994 CA ASP A 68 -11.960 -2.369 -14.156 1.00 0.00 C ATOM 995 C ASP A 68 -12.168 -3.296 -15.383 1.00 0.00 C ATOM 996 O ASP A 68 -13.079 -3.088 -16.194 1.00 0.00 O ATOM 997 CB ASP A 68 -10.919 -1.243 -14.425 1.00 0.00 C ATOM 998 CG ASP A 68 -9.461 -1.568 -14.059 1.00 0.00 C ATOM 999 OD1 ASP A 68 -8.886 -2.513 -14.643 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -8.885 -0.873 -13.193 1.00 0.00 O ATOM 0 H ASP A 68 -10.684 -3.688 -13.106 1.00 0.00 H new ATOM 0 HA ASP A 68 -12.897 -1.854 -13.946 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -10.958 -0.986 -15.483 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -11.222 -0.355 -13.870 1.00 0.00 H new ATOM 1005 N GLY A 69 -11.327 -4.346 -15.494 1.00 0.00 N ATOM 1006 CA GLY A 69 -11.424 -5.338 -16.594 1.00 0.00 C ATOM 1007 C GLY A 69 -10.481 -4.940 -17.759 1.00 0.00 C ATOM 1008 O GLY A 69 -10.788 -4.027 -18.537 1.00 0.00 O ATOM 0 H GLY A 69 -10.571 -4.532 -14.835 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -11.159 -6.329 -16.224 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -12.452 -5.396 -16.952 1.00 0.00 H new ATOM 1012 N SER A 70 -9.334 -5.639 -17.862 1.00 0.00 N ATOM 1013 CA SER A 70 -8.322 -5.399 -18.924 1.00 0.00 C ATOM 1014 C SER A 70 -7.148 -6.402 -18.770 1.00 0.00 C ATOM 1015 O SER A 70 -6.760 -7.085 -19.725 1.00 0.00 O ATOM 1016 CB SER A 70 -7.851 -3.927 -18.862 1.00 0.00 C ATOM 1017 OG SER A 70 -7.553 -3.532 -17.527 1.00 0.00 O ATOM 0 H SER A 70 -9.078 -6.385 -17.216 1.00 0.00 H new ATOM 0 HA SER A 70 -8.760 -5.565 -19.908 1.00 0.00 H new ATOM 0 HB2 SER A 70 -6.967 -3.800 -19.486 1.00 0.00 H new ATOM 0 HB3 SER A 70 -8.626 -3.278 -19.271 1.00 0.00 H new ATOM 0 HG SER A 70 -7.257 -2.598 -17.521 1.00 0.00 H new ATOM 1023 N GLY A 71 -6.585 -6.481 -17.546 1.00 0.00 N ATOM 1024 CA GLY A 71 -5.454 -7.393 -17.242 1.00 0.00 C ATOM 1025 C GLY A 71 -4.151 -6.581 -17.028 1.00 0.00 C ATOM 1026 O GLY A 71 -3.285 -6.972 -16.235 1.00 0.00 O ATOM 0 H GLY A 71 -6.893 -5.925 -16.749 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -5.678 -7.976 -16.349 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -5.319 -8.101 -18.059 1.00 0.00 H new ATOM 1030 N THR A 72 -4.032 -5.448 -17.748 1.00 0.00 N ATOM 1031 CA THR A 72 -2.815 -4.593 -17.733 1.00 0.00 C ATOM 1032 C THR A 72 -3.013 -3.461 -16.688 1.00 0.00 C ATOM 1033 O THR A 72 -4.113 -2.911 -16.554 1.00 0.00 O ATOM 1034 CB THR A 72 -2.463 -4.048 -19.153 1.00 0.00 C ATOM 1035 OG1 THR A 72 -3.649 -3.750 -19.886 1.00 0.00 O ATOM 1036 CG2 THR A 72 -1.592 -4.980 -20.016 1.00 0.00 C ATOM 0 H THR A 72 -4.771 -5.095 -18.356 1.00 0.00 H new ATOM 0 HA THR A 72 -1.955 -5.194 -17.438 1.00 0.00 H new ATOM 0 HB THR A 72 -1.873 -3.153 -18.955 1.00 0.00 H new ATOM 0 HG1 THR A 72 -3.409 -3.408 -20.772 1.00 0.00 H new ATOM 0 HG21 THR A 72 -1.404 -4.511 -20.982 1.00 0.00 H new ATOM 0 HG22 THR A 72 -0.644 -5.163 -19.511 1.00 0.00 H new ATOM 0 HG23 THR A 72 -2.111 -5.926 -20.167 1.00 0.00 H new ATOM 1044 N ILE A 73 -1.945 -3.144 -15.931 1.00 0.00 N ATOM 1045 CA ILE A 73 -1.966 -2.085 -14.886 1.00 0.00 C ATOM 1046 C ILE A 73 -1.390 -0.805 -15.551 1.00 0.00 C ATOM 1047 O ILE A 73 -0.191 -0.521 -15.435 1.00 0.00 O ATOM 1048 CB ILE A 73 -1.223 -2.540 -13.573 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -1.827 -3.843 -12.958 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -1.172 -1.421 -12.498 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -1.718 -5.107 -13.827 1.00 0.00 C ATOM 0 H ILE A 73 -1.042 -3.610 -16.021 1.00 0.00 H new ATOM 0 HA ILE A 73 -2.977 -1.877 -14.535 1.00 0.00 H new ATOM 0 HB ILE A 73 -0.202 -2.757 -13.886 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -1.332 -4.036 -12.006 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -2.880 -3.665 -12.740 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.649 -1.788 -11.615 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.644 -0.556 -12.898 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -2.187 -1.132 -12.225 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.169 -5.949 -13.302 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -2.240 -4.946 -14.770 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -0.668 -5.323 -14.025 1.00 0.00 H new ATOM 1063 N ASP A 74 -2.262 -0.027 -16.219 1.00 0.00 N ATOM 1064 CA ASP A 74 -1.865 1.232 -16.906 1.00 0.00 C ATOM 1065 C ASP A 74 -1.534 2.308 -15.835 1.00 0.00 C ATOM 1066 O ASP A 74 -1.400 2.006 -14.642 1.00 0.00 O ATOM 1067 CB ASP A 74 -2.955 1.705 -17.911 1.00 0.00 C ATOM 1068 CG ASP A 74 -3.799 0.598 -18.565 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -3.283 -0.526 -18.751 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -4.978 0.852 -18.900 1.00 0.00 O ATOM 0 H ASP A 74 -3.255 -0.244 -16.302 1.00 0.00 H new ATOM 0 HA ASP A 74 -0.972 1.054 -17.504 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -3.628 2.387 -17.391 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -2.468 2.277 -18.701 1.00 0.00 H new ATOM 1075 N PHE A 75 -1.375 3.568 -16.284 1.00 0.00 N ATOM 1076 CA PHE A 75 -0.952 4.696 -15.409 1.00 0.00 C ATOM 1077 C PHE A 75 -2.178 5.190 -14.595 1.00 0.00 C ATOM 1078 O PHE A 75 -2.032 5.676 -13.466 1.00 0.00 O ATOM 1079 CB PHE A 75 -0.318 5.836 -16.261 1.00 0.00 C ATOM 1080 CG PHE A 75 0.583 6.821 -15.490 1.00 0.00 C ATOM 1081 CD1 PHE A 75 0.129 7.423 -14.311 1.00 0.00 C ATOM 1082 CD2 PHE A 75 1.861 7.136 -15.970 1.00 0.00 C ATOM 1083 CE1 PHE A 75 0.914 8.371 -13.658 1.00 0.00 C ATOM 1084 CE2 PHE A 75 2.644 8.084 -15.315 1.00 0.00 C ATOM 1085 CZ PHE A 75 2.160 8.718 -14.174 1.00 0.00 C ATOM 0 H PHE A 75 -1.533 3.839 -17.255 1.00 0.00 H new ATOM 0 HA PHE A 75 -0.187 4.361 -14.709 1.00 0.00 H new ATOM 0 HB2 PHE A 75 0.269 5.384 -17.061 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -1.121 6.401 -16.735 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -0.834 7.151 -13.905 1.00 0.00 H new ATOM 0 HD2 PHE A 75 2.241 6.642 -16.852 1.00 0.00 H new ATOM 0 HE1 PHE A 75 0.556 8.837 -12.752 1.00 0.00 H new ATOM 0 HE2 PHE A 75 3.626 8.327 -15.692 1.00 0.00 H new ATOM 0 HZ PHE A 75 2.752 9.480 -13.688 1.00 0.00 H new ATOM 1095 N GLU A 76 -3.378 5.086 -15.195 1.00 0.00 N ATOM 1096 CA GLU A 76 -4.636 5.615 -14.603 1.00 0.00 C ATOM 1097 C GLU A 76 -4.990 4.818 -13.317 1.00 0.00 C ATOM 1098 O GLU A 76 -5.489 5.391 -12.340 1.00 0.00 O ATOM 1099 CB GLU A 76 -5.793 5.603 -15.645 1.00 0.00 C ATOM 1100 CG GLU A 76 -5.879 6.783 -16.645 1.00 0.00 C ATOM 1101 CD GLU A 76 -6.118 8.147 -15.988 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -7.287 8.482 -15.697 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -5.136 8.887 -15.758 1.00 0.00 O ATOM 0 H GLU A 76 -3.510 4.636 -16.101 1.00 0.00 H new ATOM 0 HA GLU A 76 -4.487 6.657 -14.318 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -5.715 4.681 -16.221 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.735 5.558 -15.098 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -4.954 6.826 -17.219 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -6.685 6.587 -17.353 1.00 0.00 H new ATOM 1110 N GLU A 77 -4.695 3.505 -13.324 1.00 0.00 N ATOM 1111 CA GLU A 77 -5.029 2.584 -12.203 1.00 0.00 C ATOM 1112 C GLU A 77 -3.809 2.429 -11.254 1.00 0.00 C ATOM 1113 O GLU A 77 -3.978 2.181 -10.053 1.00 0.00 O ATOM 1114 CB GLU A 77 -5.522 1.203 -12.727 1.00 0.00 C ATOM 1115 CG GLU A 77 -4.817 0.651 -13.989 1.00 0.00 C ATOM 1116 CD GLU A 77 -5.486 -0.607 -14.548 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -5.239 -1.712 -14.016 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -6.267 -0.497 -15.519 1.00 0.00 O ATOM 0 H GLU A 77 -4.220 3.046 -14.101 1.00 0.00 H new ATOM 0 HA GLU A 77 -5.851 3.020 -11.636 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -5.407 0.473 -11.925 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -6.589 1.279 -12.938 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.807 1.422 -14.759 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.778 0.426 -13.749 1.00 0.00 H new ATOM 1125 N PHE A 78 -2.589 2.560 -11.807 1.00 0.00 N ATOM 1126 CA PHE A 78 -1.326 2.421 -11.034 1.00 0.00 C ATOM 1127 C PHE A 78 -1.378 3.364 -9.800 1.00 0.00 C ATOM 1128 O PHE A 78 -0.940 2.992 -8.704 1.00 0.00 O ATOM 1129 CB PHE A 78 -0.093 2.705 -11.946 1.00 0.00 C ATOM 1130 CG PHE A 78 1.274 2.656 -11.232 1.00 0.00 C ATOM 1131 CD1 PHE A 78 1.771 3.781 -10.565 1.00 0.00 C ATOM 1132 CD2 PHE A 78 2.020 1.471 -11.224 1.00 0.00 C ATOM 1133 CE1 PHE A 78 3.008 3.730 -9.926 1.00 0.00 C ATOM 1134 CE2 PHE A 78 3.256 1.422 -10.585 1.00 0.00 C ATOM 1135 CZ PHE A 78 3.750 2.551 -9.937 1.00 0.00 C ATOM 0 H PHE A 78 -2.444 2.764 -12.796 1.00 0.00 H new ATOM 0 HA PHE A 78 -1.219 1.398 -10.674 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -0.087 1.979 -12.759 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -0.214 3.689 -12.398 1.00 0.00 H new ATOM 0 HD1 PHE A 78 1.193 4.693 -10.545 1.00 0.00 H new ATOM 0 HD2 PHE A 78 1.635 0.590 -11.716 1.00 0.00 H new ATOM 0 HE1 PHE A 78 3.392 4.605 -9.422 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.832 0.508 -10.592 1.00 0.00 H new ATOM 0 HZ PHE A 78 4.709 2.513 -9.442 1.00 0.00 H new ATOM 1145 N LEU A 79 -1.911 4.584 -9.998 1.00 0.00 N ATOM 1146 CA LEU A 79 -1.929 5.641 -8.952 1.00 0.00 C ATOM 1147 C LEU A 79 -2.921 5.219 -7.832 1.00 0.00 C ATOM 1148 O LEU A 79 -2.649 5.434 -6.644 1.00 0.00 O ATOM 1149 CB LEU A 79 -2.312 7.021 -9.566 1.00 0.00 C ATOM 1150 CG LEU A 79 -1.170 7.872 -10.194 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -1.150 7.732 -11.729 1.00 0.00 C ATOM 1152 CD2 LEU A 79 -1.260 9.362 -9.804 1.00 0.00 C ATOM 0 H LEU A 79 -2.340 4.870 -10.878 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.934 5.751 -8.522 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.065 6.849 -10.335 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.784 7.617 -8.785 1.00 0.00 H new ATOM 0 HG LEU A 79 -0.238 7.479 -9.788 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -0.342 8.338 -12.139 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -0.992 6.687 -11.997 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -2.102 8.072 -12.138 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -0.440 9.910 -10.269 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -2.210 9.771 -10.147 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -1.193 9.459 -8.720 1.00 0.00 H new ATOM 1164 N VAL A 80 -4.075 4.653 -8.229 1.00 0.00 N ATOM 1165 CA VAL A 80 -5.127 4.199 -7.279 1.00 0.00 C ATOM 1166 C VAL A 80 -4.487 3.139 -6.341 1.00 0.00 C ATOM 1167 O VAL A 80 -4.857 3.034 -5.165 1.00 0.00 O ATOM 1168 CB VAL A 80 -6.412 3.693 -8.025 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -7.196 2.631 -7.218 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -7.399 4.818 -8.424 1.00 0.00 C ATOM 0 H VAL A 80 -4.311 4.495 -9.209 1.00 0.00 H new ATOM 0 HA VAL A 80 -5.484 5.031 -6.673 1.00 0.00 H new ATOM 0 HB VAL A 80 -6.011 3.247 -8.935 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -8.074 2.319 -7.784 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -6.556 1.768 -7.035 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -7.511 3.057 -6.266 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -8.259 4.384 -8.934 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -7.735 5.342 -7.529 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.899 5.521 -9.090 1.00 0.00 H new ATOM 1180 N MET A 81 -3.523 2.365 -6.875 1.00 0.00 N ATOM 1181 CA MET A 81 -2.815 1.298 -6.118 1.00 0.00 C ATOM 1182 C MET A 81 -2.259 1.915 -4.805 1.00 0.00 C ATOM 1183 O MET A 81 -2.757 1.617 -3.711 1.00 0.00 O ATOM 1184 CB MET A 81 -1.696 0.642 -6.976 1.00 0.00 C ATOM 1185 CG MET A 81 -1.453 -0.859 -6.726 1.00 0.00 C ATOM 1186 SD MET A 81 -0.144 -1.079 -5.500 1.00 0.00 S ATOM 1187 CE MET A 81 -0.047 -2.878 -5.406 1.00 0.00 C ATOM 0 H MET A 81 -3.209 2.456 -7.841 1.00 0.00 H new ATOM 0 HA MET A 81 -3.511 0.497 -5.869 1.00 0.00 H new ATOM 0 HB2 MET A 81 -1.943 0.781 -8.029 1.00 0.00 H new ATOM 0 HB3 MET A 81 -0.764 1.177 -6.794 1.00 0.00 H new ATOM 0 HG2 MET A 81 -2.372 -1.331 -6.378 1.00 0.00 H new ATOM 0 HG3 MET A 81 -1.175 -1.351 -7.658 1.00 0.00 H new ATOM 0 HE1 MET A 81 0.721 -3.164 -4.687 1.00 0.00 H new ATOM 0 HE2 MET A 81 -1.010 -3.278 -5.088 1.00 0.00 H new ATOM 0 HE3 MET A 81 0.207 -3.280 -6.387 1.00 0.00 H new ATOM 1197 N MET A 82 -1.206 2.744 -4.929 1.00 0.00 N ATOM 1198 CA MET A 82 -0.488 3.318 -3.759 1.00 0.00 C ATOM 1199 C MET A 82 -1.464 4.158 -2.891 1.00 0.00 C ATOM 1200 O MET A 82 -1.290 4.259 -1.670 1.00 0.00 O ATOM 1201 CB MET A 82 0.730 4.158 -4.244 1.00 0.00 C ATOM 1202 CG MET A 82 0.393 5.597 -4.685 1.00 0.00 C ATOM 1203 SD MET A 82 1.646 6.781 -4.149 1.00 0.00 S ATOM 1204 CE MET A 82 3.147 5.782 -4.135 1.00 0.00 C ATOM 0 H MET A 82 -0.827 3.037 -5.829 1.00 0.00 H new ATOM 0 HA MET A 82 -0.106 2.511 -3.133 1.00 0.00 H new ATOM 0 HB2 MET A 82 1.465 4.203 -3.440 1.00 0.00 H new ATOM 0 HB3 MET A 82 1.201 3.639 -5.079 1.00 0.00 H new ATOM 0 HG2 MET A 82 0.303 5.631 -5.771 1.00 0.00 H new ATOM 0 HG3 MET A 82 -0.575 5.884 -4.275 1.00 0.00 H new ATOM 0 HE1 MET A 82 4.002 6.413 -3.891 1.00 0.00 H new ATOM 0 HE2 MET A 82 3.052 4.994 -3.388 1.00 0.00 H new ATOM 0 HE3 MET A 82 3.296 5.335 -5.118 1.00 0.00 H new ATOM 1214 N VAL A 83 -2.466 4.780 -3.540 1.00 0.00 N ATOM 1215 CA VAL A 83 -3.410 5.722 -2.880 1.00 0.00 C ATOM 1216 C VAL A 83 -4.094 4.961 -1.711 1.00 0.00 C ATOM 1217 O VAL A 83 -4.295 5.525 -0.627 1.00 0.00 O ATOM 1218 CB VAL A 83 -4.422 6.353 -3.902 1.00 0.00 C ATOM 1219 CG1 VAL A 83 -5.893 5.917 -3.692 1.00 0.00 C ATOM 1220 CG2 VAL A 83 -4.378 7.900 -3.918 1.00 0.00 C ATOM 0 H VAL A 83 -2.650 4.649 -4.535 1.00 0.00 H new ATOM 0 HA VAL A 83 -2.874 6.580 -2.473 1.00 0.00 H new ATOM 0 HB VAL A 83 -4.080 5.962 -4.860 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -6.525 6.398 -4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -5.970 4.835 -3.794 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -6.221 6.212 -2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -5.099 8.277 -4.643 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -4.626 8.281 -2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -3.377 8.233 -4.194 1.00 0.00 H new ATOM 1230 N ARG A 84 -4.449 3.686 -1.949 1.00 0.00 N ATOM 1231 CA ARG A 84 -5.214 2.855 -0.981 1.00 0.00 C ATOM 1232 C ARG A 84 -4.447 2.854 0.370 1.00 0.00 C ATOM 1233 O ARG A 84 -5.053 3.007 1.439 1.00 0.00 O ATOM 1234 CB ARG A 84 -5.402 1.411 -1.528 1.00 0.00 C ATOM 1235 CG ARG A 84 -6.767 1.144 -2.205 1.00 0.00 C ATOM 1236 CD ARG A 84 -6.662 0.173 -3.397 1.00 0.00 C ATOM 1237 NE ARG A 84 -7.211 -1.167 -3.066 1.00 0.00 N ATOM 1238 CZ ARG A 84 -6.604 -2.070 -2.270 1.00 0.00 C ATOM 1239 NH1 ARG A 84 -5.282 -2.159 -2.216 1.00 0.00 N ATOM 1240 NH2 ARG A 84 -7.312 -2.916 -1.533 1.00 0.00 N ATOM 0 H ARG A 84 -4.218 3.196 -2.814 1.00 0.00 H new ATOM 0 HA ARG A 84 -6.210 3.271 -0.832 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -4.609 1.204 -2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -5.277 0.707 -0.705 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -7.459 0.735 -1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -7.188 2.089 -2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -7.200 0.586 -4.251 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -5.618 0.075 -3.695 1.00 0.00 H new ATOM 0 HE ARG A 84 -8.112 -1.422 -3.470 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -4.705 -1.537 -2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -4.842 -2.849 -1.607 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -8.331 -2.889 -1.563 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -6.837 -3.593 -0.936 1.00 0.00 H new ATOM 1254 N GLN A 85 -3.119 2.651 0.307 1.00 0.00 N ATOM 1255 CA GLN A 85 -2.258 2.512 1.513 1.00 0.00 C ATOM 1256 C GLN A 85 -2.109 3.906 2.182 1.00 0.00 C ATOM 1257 O GLN A 85 -2.008 4.008 3.410 1.00 0.00 O ATOM 1258 CB GLN A 85 -0.887 1.889 1.124 1.00 0.00 C ATOM 1259 CG GLN A 85 0.215 2.881 0.679 1.00 0.00 C ATOM 1260 CD GLN A 85 1.376 3.033 1.677 1.00 0.00 C ATOM 1261 OE1 GLN A 85 1.399 2.400 2.732 1.00 0.00 O ATOM 1262 NE2 GLN A 85 2.361 3.865 1.369 1.00 0.00 N ATOM 0 H GLN A 85 -2.607 2.578 -0.572 1.00 0.00 H new ATOM 0 HA GLN A 85 -2.715 1.835 2.235 1.00 0.00 H new ATOM 0 HB2 GLN A 85 -0.514 1.323 1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 85 -1.052 1.176 0.316 1.00 0.00 H new ATOM 0 HG2 GLN A 85 0.617 2.552 -0.279 1.00 0.00 H new ATOM 0 HG3 GLN A 85 -0.238 3.859 0.516 1.00 0.00 H new ATOM 0 HE21 GLN A 85 2.334 4.386 0.492 1.00 0.00 H new ATOM 0 HE22 GLN A 85 3.146 3.985 2.009 1.00 0.00 H new ATOM 1271 N MET A 86 -2.106 4.969 1.357 1.00 0.00 N ATOM 1272 CA MET A 86 -1.876 6.364 1.820 1.00 0.00 C ATOM 1273 C MET A 86 -3.038 6.755 2.773 1.00 0.00 C ATOM 1274 O MET A 86 -2.845 7.538 3.712 1.00 0.00 O ATOM 1275 CB MET A 86 -1.743 7.344 0.620 1.00 0.00 C ATOM 1276 CG MET A 86 -0.354 7.979 0.421 1.00 0.00 C ATOM 1277 SD MET A 86 -0.522 9.745 0.079 1.00 0.00 S ATOM 1278 CE MET A 86 -1.197 9.718 -1.594 1.00 0.00 C ATOM 0 H MET A 86 -2.262 4.893 0.352 1.00 0.00 H new ATOM 0 HA MET A 86 -0.932 6.428 2.362 1.00 0.00 H new ATOM 0 HB2 MET A 86 -2.011 6.810 -0.292 1.00 0.00 H new ATOM 0 HB3 MET A 86 -2.472 8.144 0.747 1.00 0.00 H new ATOM 0 HG2 MET A 86 0.254 7.830 1.313 1.00 0.00 H new ATOM 0 HG3 MET A 86 0.164 7.489 -0.403 1.00 0.00 H new ATOM 0 HE1 MET A 86 -1.470 10.730 -1.893 1.00 0.00 H new ATOM 0 HE2 MET A 86 -0.448 9.326 -2.282 1.00 0.00 H new ATOM 0 HE3 MET A 86 -2.081 9.081 -1.619 1.00 0.00 H new ATOM 1288 N LYS A 87 -4.244 6.227 2.498 1.00 0.00 N ATOM 1289 CA LYS A 87 -5.477 6.551 3.265 1.00 0.00 C ATOM 1290 C LYS A 87 -5.162 6.434 4.782 1.00 0.00 C ATOM 1291 O LYS A 87 -4.343 5.604 5.194 1.00 0.00 O ATOM 1292 CB LYS A 87 -6.655 5.604 2.897 1.00 0.00 C ATOM 1293 CG LYS A 87 -6.650 4.230 3.608 1.00 0.00 C ATOM 1294 CD LYS A 87 -7.477 3.129 2.912 1.00 0.00 C ATOM 1295 CE LYS A 87 -7.045 1.687 3.242 1.00 0.00 C ATOM 1296 NZ LYS A 87 -7.914 1.085 4.269 1.00 0.00 N ATOM 0 H LYS A 87 -4.399 5.563 1.739 1.00 0.00 H new ATOM 0 HA LYS A 87 -5.785 7.566 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -7.592 6.110 3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -6.641 5.437 1.820 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -5.619 3.887 3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -7.029 4.362 4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -8.524 3.252 3.189 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -7.413 3.274 1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -7.076 1.081 2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -6.013 1.686 3.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -7.596 0.115 4.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -7.865 1.651 5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -8.895 1.064 3.925 1.00 0.00 H new