USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 451 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 11 LYS NZ :NH3+ 158:sc= -0.148 (180deg=-1.75!) USER MOD Single : A 19 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-0.29) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.89! C(o=-2.9!,f=-3.3!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.681 K(o=-0.68,f=-1.9) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 CYS SG : rot 180:sc= -0.468 USER MOD Single : A 48 ASN : amide:sc= -0.827 K(o=-0.83,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.758 -5.257 3.406 1.00 0.00 N ATOM 67 CA ARG A 8 0.529 -4.838 2.741 1.00 0.00 C ATOM 68 C ARG A 8 0.839 -3.989 1.513 1.00 0.00 C ATOM 69 O ARG A 8 1.980 -3.581 1.298 1.00 0.00 O ATOM 70 CB ARG A 8 -0.357 -4.052 3.708 1.00 0.00 C ATOM 71 CG ARG A 8 -1.282 -4.928 4.538 1.00 0.00 C ATOM 72 CD ARG A 8 -1.746 -4.214 5.797 1.00 0.00 C ATOM 73 NE ARG A 8 -0.833 -4.430 6.917 1.00 0.00 N ATOM 74 CZ ARG A 8 -1.064 -3.991 8.149 1.00 0.00 C ATOM 75 NH1 ARG A 8 -2.173 -3.315 8.418 1.00 0.00 N ATOM 76 NH2 ARG A 8 -0.186 -4.230 9.115 1.00 0.00 N ATOM 0 HA ARG A 8 -0.003 -5.733 2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.277 -3.471 4.378 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.957 -3.340 3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.148 -5.213 3.940 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.766 -5.849 4.810 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.829 -3.146 5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.741 -4.566 6.068 1.00 0.00 H new ATOM 0 HE ARG A 8 0.029 -4.946 6.743 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.851 -3.131 7.678 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.348 -2.979 9.365 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.667 -4.751 8.912 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.364 -3.893 10.061 1.00 0.00 H new ATOM 90 N ARG A 9 -0.187 -3.727 0.708 1.00 0.00 N ATOM 91 CA ARG A 9 -0.024 -2.928 -0.500 1.00 0.00 C ATOM 92 C ARG A 9 -1.299 -2.150 -0.814 1.00 0.00 C ATOM 93 O ARG A 9 -2.388 -2.722 -0.869 1.00 0.00 O ATOM 94 CB ARG A 9 0.343 -3.824 -1.685 1.00 0.00 C ATOM 95 CG ARG A 9 1.572 -4.685 -1.439 1.00 0.00 C ATOM 96 CD ARG A 9 2.244 -5.082 -2.744 1.00 0.00 C ATOM 97 NE ARG A 9 1.706 -6.331 -3.278 1.00 0.00 N ATOM 98 CZ ARG A 9 1.836 -6.703 -4.547 1.00 0.00 C ATOM 99 NH1 ARG A 9 2.484 -5.928 -5.406 1.00 0.00 N ATOM 100 NH2 ARG A 9 1.320 -7.855 -4.958 1.00 0.00 N ATOM 0 H ARG A 9 -1.138 -4.056 0.871 1.00 0.00 H new ATOM 0 HA ARG A 9 0.783 -2.216 -0.327 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.503 -4.471 -1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.516 -3.200 -2.562 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.280 -4.140 -0.815 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.286 -5.581 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.110 -4.287 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.317 -5.189 -2.582 1.00 0.00 H new ATOM 0 HE ARG A 9 1.204 -6.951 -2.642 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.884 -5.044 -5.093 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.582 -6.216 -6.379 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.823 -8.455 -4.300 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.420 -8.140 -5.932 1.00 0.00 H new ATOM 114 N ALA A 10 -1.155 -0.846 -1.018 1.00 0.00 N ATOM 115 CA ALA A 10 -2.294 0.010 -1.327 1.00 0.00 C ATOM 116 C ALA A 10 -2.215 0.536 -2.757 1.00 0.00 C ATOM 117 O ALA A 10 -1.145 0.923 -3.229 1.00 0.00 O ATOM 118 CB ALA A 10 -2.369 1.166 -0.341 1.00 0.00 C ATOM 0 H ALA A 10 -0.260 -0.358 -0.975 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.201 -0.589 -1.238 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.224 1.797 -0.584 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.482 0.775 0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.454 1.756 -0.402 1.00 0.00 H new ATOM 124 N LYS A 11 -3.352 0.544 -3.442 1.00 0.00 N ATOM 125 CA LYS A 11 -3.413 1.023 -4.819 1.00 0.00 C ATOM 126 C LYS A 11 -3.757 2.508 -4.864 1.00 0.00 C ATOM 127 O LYS A 11 -4.717 2.950 -4.234 1.00 0.00 O ATOM 128 CB LYS A 11 -4.448 0.223 -5.613 1.00 0.00 C ATOM 129 CG LYS A 11 -4.619 0.702 -7.044 1.00 0.00 C ATOM 130 CD LYS A 11 -6.021 0.425 -7.562 1.00 0.00 C ATOM 131 CE LYS A 11 -6.966 1.575 -7.252 1.00 0.00 C ATOM 132 NZ LYS A 11 -6.588 2.817 -7.982 1.00 0.00 N ATOM 0 H LYS A 11 -4.245 0.224 -3.067 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.431 0.883 -5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.154 -0.827 -5.623 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.409 0.280 -5.102 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.415 1.771 -7.097 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.889 0.206 -7.684 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.986 0.261 -8.639 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.402 -0.492 -7.112 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.983 1.291 -7.521 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.962 1.769 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.416 3.443 -8.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.829 3.306 -7.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.255 2.571 -8.936 1.00 0.00 H new ATOM 146 N ALA A 12 -2.970 3.270 -5.615 1.00 0.00 N ATOM 147 CA ALA A 12 -3.195 4.705 -5.745 1.00 0.00 C ATOM 148 C ALA A 12 -4.418 4.993 -6.610 1.00 0.00 C ATOM 149 O ALA A 12 -4.562 4.442 -7.701 1.00 0.00 O ATOM 150 CB ALA A 12 -1.963 5.382 -6.329 1.00 0.00 C ATOM 0 H ALA A 12 -2.171 2.919 -6.143 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.382 5.110 -4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.145 6.453 -6.420 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.110 5.214 -5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.751 4.965 -7.313 1.00 0.00 H new ATOM 156 N LEU A 13 -5.296 5.858 -6.115 1.00 0.00 N ATOM 157 CA LEU A 13 -6.508 6.219 -6.841 1.00 0.00 C ATOM 158 C LEU A 13 -6.256 7.408 -7.762 1.00 0.00 C ATOM 159 O LEU A 13 -6.981 7.617 -8.736 1.00 0.00 O ATOM 160 CB LEU A 13 -7.635 6.547 -5.861 1.00 0.00 C ATOM 161 CG LEU A 13 -7.961 5.469 -4.828 1.00 0.00 C ATOM 162 CD1 LEU A 13 -8.762 6.058 -3.676 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.719 4.320 -5.476 1.00 0.00 C ATOM 0 H LEU A 13 -5.191 6.323 -5.213 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.804 5.366 -7.452 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.373 7.463 -5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.538 6.758 -6.434 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.024 5.080 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.985 5.276 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.182 6.845 -3.194 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.694 6.476 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.942 3.562 -4.725 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.650 4.693 -5.903 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.109 3.880 -6.265 1.00 0.00 H new ATOM 175 N LEU A 14 -5.225 8.186 -7.449 1.00 0.00 N ATOM 176 CA LEU A 14 -4.876 9.354 -8.249 1.00 0.00 C ATOM 177 C LEU A 14 -3.392 9.681 -8.117 1.00 0.00 C ATOM 178 O LEU A 14 -2.674 9.049 -7.342 1.00 0.00 O ATOM 179 CB LEU A 14 -5.715 10.558 -7.822 1.00 0.00 C ATOM 180 CG LEU A 14 -5.614 10.960 -6.350 1.00 0.00 C ATOM 181 CD1 LEU A 14 -4.437 11.900 -6.133 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.909 11.608 -5.882 1.00 0.00 C ATOM 0 H LEU A 14 -4.616 8.028 -6.646 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.087 9.124 -9.293 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.423 11.413 -8.432 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.760 10.346 -8.049 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.448 10.059 -5.759 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.381 12.176 -5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.514 11.401 -6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.572 12.798 -6.736 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.818 11.887 -4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.106 12.499 -6.478 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.732 10.903 -6.000 1.00 0.00 H new ATOM 194 N ASP A 15 -2.941 10.672 -8.877 1.00 0.00 N ATOM 195 CA ASP A 15 -1.542 11.086 -8.843 1.00 0.00 C ATOM 196 C ASP A 15 -1.279 12.012 -7.659 1.00 0.00 C ATOM 197 O ASP A 15 -2.009 12.978 -7.439 1.00 0.00 O ATOM 198 CB ASP A 15 -1.164 11.786 -10.149 1.00 0.00 C ATOM 199 CG ASP A 15 -0.070 12.819 -9.956 1.00 0.00 C ATOM 200 OD1 ASP A 15 0.956 12.485 -9.327 1.00 0.00 O ATOM 201 OD2 ASP A 15 -0.240 13.961 -10.432 1.00 0.00 O ATOM 0 H ASP A 15 -3.523 11.204 -9.524 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.926 10.194 -8.727 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.834 11.042 -10.874 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.047 12.269 -10.568 1.00 0.00 H new ATOM 206 N PHE A 16 -0.230 11.710 -6.900 1.00 0.00 N ATOM 207 CA PHE A 16 0.129 12.513 -5.737 1.00 0.00 C ATOM 208 C PHE A 16 1.602 12.908 -5.784 1.00 0.00 C ATOM 209 O PHE A 16 2.486 12.070 -5.610 1.00 0.00 O ATOM 210 CB PHE A 16 -0.163 11.743 -4.449 1.00 0.00 C ATOM 211 CG PHE A 16 -0.002 12.571 -3.206 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.881 13.604 -2.927 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.029 12.315 -2.317 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.736 14.369 -1.785 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.179 13.074 -1.172 1.00 0.00 C ATOM 216 CZ PHE A 16 0.296 14.104 -0.906 1.00 0.00 C ATOM 0 H PHE A 16 0.386 10.915 -7.070 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.474 13.421 -5.753 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.181 11.357 -4.489 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.503 10.882 -4.391 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.690 13.815 -3.611 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.723 11.513 -2.521 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.428 15.172 -1.580 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.985 12.863 -0.485 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.413 14.700 -0.013 1.00 0.00 H new ATOM 226 N GLU A 17 1.857 14.192 -6.022 1.00 0.00 N ATOM 227 CA GLU A 17 3.223 14.697 -6.092 1.00 0.00 C ATOM 228 C GLU A 17 3.716 15.126 -4.714 1.00 0.00 C ATOM 229 O GLU A 17 3.367 16.200 -4.225 1.00 0.00 O ATOM 230 CB GLU A 17 3.304 15.876 -7.065 1.00 0.00 C ATOM 231 CG GLU A 17 3.601 15.465 -8.497 1.00 0.00 C ATOM 232 CD GLU A 17 5.087 15.377 -8.783 1.00 0.00 C ATOM 233 OE1 GLU A 17 5.837 14.930 -7.891 1.00 0.00 O ATOM 234 OE2 GLU A 17 5.500 15.757 -9.899 1.00 0.00 O ATOM 0 H GLU A 17 1.137 14.899 -6.169 1.00 0.00 H new ATOM 0 HA GLU A 17 3.863 13.892 -6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.361 16.421 -7.041 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.078 16.564 -6.725 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.139 14.498 -8.697 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.146 16.183 -9.179 1.00 0.00 H new ATOM 241 N ARG A 18 4.531 14.278 -4.094 1.00 0.00 N ATOM 242 CA ARG A 18 5.071 14.569 -2.770 1.00 0.00 C ATOM 243 C ARG A 18 5.673 15.970 -2.725 1.00 0.00 C ATOM 244 O ARG A 18 6.501 16.329 -3.562 1.00 0.00 O ATOM 245 CB ARG A 18 6.132 13.534 -2.392 1.00 0.00 C ATOM 246 CG ARG A 18 7.512 13.846 -2.947 1.00 0.00 C ATOM 247 CD ARG A 18 8.337 12.581 -3.131 1.00 0.00 C ATOM 248 NE ARG A 18 9.438 12.778 -4.071 1.00 0.00 N ATOM 249 CZ ARG A 18 10.561 13.418 -3.763 1.00 0.00 C ATOM 250 NH1 ARG A 18 10.731 13.920 -2.548 1.00 0.00 N ATOM 251 NH2 ARG A 18 11.517 13.556 -4.673 1.00 0.00 N ATOM 0 H ARG A 18 4.832 13.386 -4.486 1.00 0.00 H new ATOM 0 HA ARG A 18 4.253 14.521 -2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.193 13.469 -1.306 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.817 12.555 -2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.413 14.360 -3.903 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.032 14.526 -2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.735 12.265 -2.167 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.694 11.777 -3.489 1.00 0.00 H new ATOM 0 HE ARG A 18 9.339 12.404 -5.015 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.998 13.816 -1.846 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.594 14.411 -2.315 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.390 13.171 -5.609 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.379 14.047 -4.437 1.00 0.00 H new ATOM 265 N HIS A 19 5.251 16.758 -1.741 1.00 0.00 N ATOM 266 CA HIS A 19 5.748 18.119 -1.585 1.00 0.00 C ATOM 267 C HIS A 19 7.080 18.130 -0.839 1.00 0.00 C ATOM 268 O HIS A 19 8.009 18.843 -1.220 1.00 0.00 O ATOM 269 CB HIS A 19 4.725 18.976 -0.837 1.00 0.00 C ATOM 270 CG HIS A 19 5.149 20.402 -0.666 1.00 0.00 C ATOM 271 ND1 HIS A 19 4.442 21.465 -1.188 1.00 0.00 N ATOM 272 CD2 HIS A 19 6.213 20.940 -0.026 1.00 0.00 C ATOM 273 CE1 HIS A 19 5.054 22.594 -0.877 1.00 0.00 C ATOM 274 NE2 HIS A 19 6.132 22.302 -0.171 1.00 0.00 N ATOM 0 H HIS A 19 4.566 16.476 -1.040 1.00 0.00 H new ATOM 0 HA HIS A 19 5.905 18.538 -2.579 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.778 18.949 -1.376 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.546 18.539 0.145 1.00 0.00 H new ATOM 0 HD2 HIS A 19 6.984 20.398 0.501 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.729 23.586 -1.153 1.00 0.00 H new ATOM 0 HE2 HIS A 19 6.796 22.979 0.205 1.00 0.00 H new ATOM 283 N ASP A 20 7.163 17.337 0.222 1.00 0.00 N ATOM 284 CA ASP A 20 8.381 17.255 1.022 1.00 0.00 C ATOM 285 C ASP A 20 9.074 15.911 0.819 1.00 0.00 C ATOM 286 O ASP A 20 8.422 14.897 0.571 1.00 0.00 O ATOM 287 CB ASP A 20 8.061 17.460 2.503 1.00 0.00 C ATOM 288 CG ASP A 20 9.249 17.982 3.286 1.00 0.00 C ATOM 289 OD1 ASP A 20 9.999 18.816 2.740 1.00 0.00 O ATOM 290 OD2 ASP A 20 9.430 17.553 4.446 1.00 0.00 O ATOM 0 H ASP A 20 6.402 16.741 0.549 1.00 0.00 H new ATOM 0 HA ASP A 20 9.056 18.045 0.693 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.231 18.160 2.599 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.732 16.515 2.935 1.00 0.00 H new ATOM 295 N ASP A 21 10.398 15.912 0.926 1.00 0.00 N ATOM 296 CA ASP A 21 11.180 14.693 0.755 1.00 0.00 C ATOM 297 C ASP A 21 10.608 13.558 1.599 1.00 0.00 C ATOM 298 O ASP A 21 10.740 12.385 1.250 1.00 0.00 O ATOM 299 CB ASP A 21 12.641 14.941 1.132 1.00 0.00 C ATOM 300 CG ASP A 21 12.842 15.046 2.631 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.286 15.984 3.239 1.00 0.00 O ATOM 302 OD2 ASP A 21 13.556 14.192 3.196 1.00 0.00 O ATOM 0 H ASP A 21 10.952 16.743 1.130 1.00 0.00 H new ATOM 0 HA ASP A 21 11.129 14.402 -0.294 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.257 14.131 0.742 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.985 15.860 0.657 1.00 0.00 H new ATOM 307 N ASP A 22 9.977 13.916 2.713 1.00 0.00 N ATOM 308 CA ASP A 22 9.387 12.928 3.609 1.00 0.00 C ATOM 309 C ASP A 22 8.119 12.334 3.000 1.00 0.00 C ATOM 310 O ASP A 22 7.791 11.172 3.241 1.00 0.00 O ATOM 311 CB ASP A 22 9.070 13.562 4.963 1.00 0.00 C ATOM 312 CG ASP A 22 10.312 14.068 5.670 1.00 0.00 C ATOM 313 OD1 ASP A 22 11.120 13.230 6.121 1.00 0.00 O ATOM 314 OD2 ASP A 22 10.474 15.302 5.774 1.00 0.00 O ATOM 0 H ASP A 22 9.861 14.883 3.017 1.00 0.00 H new ATOM 0 HA ASP A 22 10.110 12.125 3.754 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.375 14.389 4.820 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.568 12.830 5.595 1.00 0.00 H new ATOM 319 N GLU A 23 7.412 13.140 2.215 1.00 0.00 N ATOM 320 CA GLU A 23 6.180 12.692 1.576 1.00 0.00 C ATOM 321 C GLU A 23 6.477 11.706 0.451 1.00 0.00 C ATOM 322 O GLU A 23 7.418 11.892 -0.321 1.00 0.00 O ATOM 323 CB GLU A 23 5.401 13.891 1.027 1.00 0.00 C ATOM 324 CG GLU A 23 4.578 14.616 2.078 1.00 0.00 C ATOM 325 CD GLU A 23 3.552 15.552 1.470 1.00 0.00 C ATOM 326 OE1 GLU A 23 2.703 15.075 0.688 1.00 0.00 O ATOM 327 OE2 GLU A 23 3.597 16.762 1.776 1.00 0.00 O ATOM 0 H GLU A 23 7.670 14.104 2.006 1.00 0.00 H new ATOM 0 HA GLU A 23 5.574 12.186 2.327 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.102 14.594 0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.739 13.550 0.231 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.070 13.884 2.705 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.244 15.185 2.727 1.00 0.00 H new ATOM 334 N LEU A 24 5.668 10.655 0.366 1.00 0.00 N ATOM 335 CA LEU A 24 5.843 9.637 -0.664 1.00 0.00 C ATOM 336 C LEU A 24 4.841 9.831 -1.798 1.00 0.00 C ATOM 337 O LEU A 24 3.639 9.646 -1.617 1.00 0.00 O ATOM 338 CB LEU A 24 5.682 8.241 -0.060 1.00 0.00 C ATOM 339 CG LEU A 24 5.964 7.068 -1.000 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.452 6.967 -1.298 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.450 5.768 -0.399 1.00 0.00 C ATOM 0 H LEU A 24 4.885 10.486 0.998 1.00 0.00 H new ATOM 0 HA LEU A 24 6.849 9.737 -1.072 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.347 8.160 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.663 8.144 0.315 1.00 0.00 H new ATOM 0 HG LEU A 24 5.438 7.245 -1.938 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.633 6.127 -1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.792 7.888 -1.771 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.000 6.814 -0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.659 4.944 -1.081 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.948 5.586 0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.374 5.842 -0.238 1.00 0.00 H new ATOM 353 N GLY A 25 5.347 10.205 -2.971 1.00 0.00 N ATOM 354 CA GLY A 25 4.483 10.415 -4.117 1.00 0.00 C ATOM 355 C GLY A 25 4.192 9.131 -4.868 1.00 0.00 C ATOM 356 O GLY A 25 4.778 8.088 -4.578 1.00 0.00 O ATOM 0 H GLY A 25 6.339 10.366 -3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.544 10.858 -3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.950 11.130 -4.794 1.00 0.00 H new ATOM 360 N PHE A 26 3.283 9.205 -5.835 1.00 0.00 N ATOM 361 CA PHE A 26 2.913 8.039 -6.627 1.00 0.00 C ATOM 362 C PHE A 26 1.967 8.429 -7.759 1.00 0.00 C ATOM 363 O PHE A 26 1.259 9.433 -7.673 1.00 0.00 O ATOM 364 CB PHE A 26 2.256 6.980 -5.740 1.00 0.00 C ATOM 365 CG PHE A 26 1.363 7.557 -4.680 1.00 0.00 C ATOM 366 CD1 PHE A 26 0.086 7.994 -4.993 1.00 0.00 C ATOM 367 CD2 PHE A 26 1.801 7.665 -3.369 1.00 0.00 C ATOM 368 CE1 PHE A 26 -0.739 8.525 -4.018 1.00 0.00 C ATOM 369 CE2 PHE A 26 0.981 8.195 -2.391 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.290 8.626 -2.716 1.00 0.00 C ATOM 0 H PHE A 26 2.789 10.061 -6.089 1.00 0.00 H new ATOM 0 HA PHE A 26 3.822 7.624 -7.063 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.674 6.304 -6.366 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.034 6.383 -5.263 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.269 7.919 -6.010 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.795 7.331 -3.109 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.733 8.860 -4.275 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.334 8.272 -1.373 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.932 9.041 -1.953 1.00 0.00 H new ATOM 380 N ARG A 27 1.961 7.628 -8.820 1.00 0.00 N ATOM 381 CA ARG A 27 1.104 7.888 -9.970 1.00 0.00 C ATOM 382 C ARG A 27 -0.239 7.180 -9.820 1.00 0.00 C ATOM 383 O ARG A 27 -0.378 6.255 -9.019 1.00 0.00 O ATOM 384 CB ARG A 27 1.791 7.435 -11.259 1.00 0.00 C ATOM 385 CG ARG A 27 2.752 8.464 -11.833 1.00 0.00 C ATOM 386 CD ARG A 27 3.593 9.109 -10.743 1.00 0.00 C ATOM 387 NE ARG A 27 4.801 9.730 -11.279 1.00 0.00 N ATOM 388 CZ ARG A 27 5.734 10.299 -10.523 1.00 0.00 C ATOM 389 NH1 ARG A 27 5.598 10.325 -9.204 1.00 0.00 N ATOM 390 NH2 ARG A 27 6.805 10.843 -11.086 1.00 0.00 N ATOM 0 H ARG A 27 2.541 6.793 -8.907 1.00 0.00 H new ATOM 0 HA ARG A 27 0.925 8.962 -10.021 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.335 6.511 -11.065 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.030 7.206 -12.005 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.405 7.986 -12.563 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.190 9.233 -12.363 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.999 9.861 -10.224 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.869 8.356 -10.005 1.00 0.00 H new ATOM 0 HE ARG A 27 4.936 9.727 -12.290 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.776 9.908 -8.768 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.316 10.762 -8.626 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.913 10.825 -12.100 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.521 11.280 -10.505 1.00 0.00 H new ATOM 404 N LYS A 28 -1.223 7.618 -10.596 1.00 0.00 N ATOM 405 CA LYS A 28 -2.556 7.027 -10.550 1.00 0.00 C ATOM 406 C LYS A 28 -2.509 5.553 -10.945 1.00 0.00 C ATOM 407 O LYS A 28 -1.938 5.194 -11.972 1.00 0.00 O ATOM 408 CB LYS A 28 -3.504 7.785 -11.481 1.00 0.00 C ATOM 409 CG LYS A 28 -4.934 7.274 -11.438 1.00 0.00 C ATOM 410 CD LYS A 28 -5.846 8.094 -12.337 1.00 0.00 C ATOM 411 CE LYS A 28 -6.161 9.449 -11.725 1.00 0.00 C ATOM 412 NZ LYS A 28 -7.112 10.229 -12.563 1.00 0.00 N ATOM 0 H LYS A 28 -1.123 8.381 -11.265 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.926 7.101 -9.527 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.496 8.841 -11.213 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.131 7.713 -12.503 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.958 6.230 -11.749 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.304 7.310 -10.413 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.371 8.234 -13.308 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.773 7.548 -12.511 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.584 9.309 -10.730 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.238 10.015 -11.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.301 11.146 -12.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.698 10.385 -13.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.003 9.701 -12.660 1.00 0.00 H new ATOM 426 N ASN A 29 -3.115 4.706 -10.120 1.00 0.00 N ATOM 427 CA ASN A 29 -3.145 3.272 -10.383 1.00 0.00 C ATOM 428 C ASN A 29 -1.777 2.644 -10.127 1.00 0.00 C ATOM 429 O ASN A 29 -1.377 1.702 -10.812 1.00 0.00 O ATOM 430 CB ASN A 29 -3.579 3.006 -11.825 1.00 0.00 C ATOM 431 CG ASN A 29 -4.723 3.901 -12.259 1.00 0.00 C ATOM 432 OD1 ASN A 29 -5.696 4.084 -11.527 1.00 0.00 O ATOM 433 ND2 ASN A 29 -4.611 4.465 -13.456 1.00 0.00 N ATOM 0 H ASN A 29 -3.592 4.988 -9.264 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.867 2.818 -9.704 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.730 3.158 -12.491 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.879 1.963 -11.925 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.349 5.078 -13.802 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.787 4.285 -14.029 1.00 0.00 H new ATOM 440 N ASP A 30 -1.066 3.172 -9.138 1.00 0.00 N ATOM 441 CA ASP A 30 0.256 2.663 -8.789 1.00 0.00 C ATOM 442 C ASP A 30 0.191 1.793 -7.538 1.00 0.00 C ATOM 443 O ASP A 30 -0.614 2.041 -6.640 1.00 0.00 O ATOM 444 CB ASP A 30 1.231 3.822 -8.571 1.00 0.00 C ATOM 445 CG ASP A 30 1.696 4.441 -9.876 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.834 4.778 -10.714 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.922 4.590 -10.055 1.00 0.00 O ATOM 0 H ASP A 30 -1.382 3.953 -8.563 1.00 0.00 H new ATOM 0 HA ASP A 30 0.612 2.050 -9.617 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.751 4.587 -7.960 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.096 3.465 -8.013 1.00 0.00 H new ATOM 452 N ILE A 31 1.043 0.775 -7.488 1.00 0.00 N ATOM 453 CA ILE A 31 1.082 -0.131 -6.347 1.00 0.00 C ATOM 454 C ILE A 31 2.199 0.249 -5.381 1.00 0.00 C ATOM 455 O ILE A 31 3.358 0.374 -5.776 1.00 0.00 O ATOM 456 CB ILE A 31 1.281 -1.592 -6.795 1.00 0.00 C ATOM 457 CG1 ILE A 31 0.185 -2.000 -7.781 1.00 0.00 C ATOM 458 CG2 ILE A 31 1.288 -2.520 -5.589 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.202 -2.000 -7.175 1.00 0.00 C ATOM 0 H ILE A 31 1.715 0.557 -8.224 1.00 0.00 H new ATOM 0 HA ILE A 31 0.121 -0.042 -5.840 1.00 0.00 H new ATOM 0 HB ILE A 31 2.245 -1.674 -7.298 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.201 -1.319 -8.632 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.405 -2.996 -8.165 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.429 -3.548 -5.922 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.101 -2.240 -4.919 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.338 -2.437 -5.061 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.929 -2.299 -7.930 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.235 -2.702 -6.342 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.442 -0.999 -6.816 1.00 0.00 H new ATOM 471 N ILE A 32 1.841 0.430 -4.115 1.00 0.00 N ATOM 472 CA ILE A 32 2.814 0.794 -3.092 1.00 0.00 C ATOM 473 C ILE A 32 2.717 -0.136 -1.887 1.00 0.00 C ATOM 474 O ILE A 32 1.644 -0.316 -1.310 1.00 0.00 O ATOM 475 CB ILE A 32 2.620 2.248 -2.621 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.430 3.174 -3.823 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.808 2.695 -1.783 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.607 4.406 -3.513 1.00 0.00 C ATOM 0 H ILE A 32 0.885 0.331 -3.773 1.00 0.00 H new ATOM 0 HA ILE A 32 3.800 0.697 -3.546 1.00 0.00 H new ATOM 0 HB ILE A 32 1.724 2.299 -2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.408 3.484 -4.191 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.948 2.618 -4.627 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.657 3.724 -1.457 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.902 2.048 -0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.718 2.633 -2.380 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.513 5.016 -4.411 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.616 4.105 -3.174 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.098 4.984 -2.731 1.00 0.00 H new ATOM 490 N THR A 33 3.848 -0.725 -1.508 1.00 0.00 N ATOM 491 CA THR A 33 3.892 -1.636 -0.371 1.00 0.00 C ATOM 492 C THR A 33 3.921 -0.869 0.947 1.00 0.00 C ATOM 493 O THR A 33 4.823 -0.066 1.187 1.00 0.00 O ATOM 494 CB THR A 33 5.121 -2.562 -0.440 1.00 0.00 C ATOM 495 OG1 THR A 33 5.057 -3.372 -1.620 1.00 0.00 O ATOM 496 CG2 THR A 33 5.195 -3.454 0.789 1.00 0.00 C ATOM 0 H THR A 33 4.746 -0.587 -1.972 1.00 0.00 H new ATOM 0 HA THR A 33 2.987 -2.242 -0.416 1.00 0.00 H new ATOM 0 HB THR A 33 6.016 -1.941 -0.473 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.842 -3.957 -1.658 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.071 -4.099 0.718 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.271 -2.836 1.683 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.296 -4.068 0.848 1.00 0.00 H new ATOM 504 N ILE A 34 2.931 -1.123 1.795 1.00 0.00 N ATOM 505 CA ILE A 34 2.846 -0.458 3.089 1.00 0.00 C ATOM 506 C ILE A 34 3.823 -1.068 4.087 1.00 0.00 C ATOM 507 O ILE A 34 3.717 -2.246 4.434 1.00 0.00 O ATOM 508 CB ILE A 34 1.421 -0.536 3.669 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.415 0.076 2.693 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.358 0.171 5.016 1.00 0.00 C ATOM 511 CD1 ILE A 34 -1.002 0.106 3.224 1.00 0.00 C ATOM 0 H ILE A 34 2.177 -1.784 1.610 1.00 0.00 H new ATOM 0 HA ILE A 34 3.106 0.588 2.924 1.00 0.00 H new ATOM 0 HB ILE A 34 1.162 -1.584 3.818 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.726 1.093 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.433 -0.491 1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.345 0.107 5.413 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.050 -0.306 5.710 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.633 1.218 4.891 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.660 0.553 2.479 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.332 -0.911 3.437 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.035 0.697 4.139 1.00 0.00 H new ATOM 523 N ILE A 35 4.772 -0.260 4.548 1.00 0.00 N ATOM 524 CA ILE A 35 5.768 -0.722 5.507 1.00 0.00 C ATOM 525 C ILE A 35 5.302 -0.479 6.939 1.00 0.00 C ATOM 526 O ILE A 35 5.094 -1.422 7.704 1.00 0.00 O ATOM 527 CB ILE A 35 7.123 -0.021 5.295 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.563 -0.149 3.836 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.174 -0.608 6.224 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.029 -1.539 3.463 1.00 0.00 C ATOM 0 H ILE A 35 4.872 0.717 4.273 1.00 0.00 H new ATOM 0 HA ILE A 35 5.893 -1.792 5.342 1.00 0.00 H new ATOM 0 HB ILE A 35 7.010 1.037 5.530 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.732 0.132 3.189 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.370 0.559 3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.126 -0.102 6.062 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.862 -0.471 7.259 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.289 -1.672 6.017 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.325 -1.554 2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.880 -1.816 4.085 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.218 -2.249 3.621 1.00 0.00 H new ATOM 542 N SER A 36 5.139 0.790 7.296 1.00 0.00 N ATOM 543 CA SER A 36 4.700 1.159 8.637 1.00 0.00 C ATOM 544 C SER A 36 3.554 2.163 8.578 1.00 0.00 C ATOM 545 O SER A 36 3.744 3.312 8.178 1.00 0.00 O ATOM 546 CB SER A 36 5.866 1.744 9.436 1.00 0.00 C ATOM 547 OG SER A 36 5.685 1.539 10.827 1.00 0.00 O ATOM 0 H SER A 36 5.305 1.582 6.675 1.00 0.00 H new ATOM 0 HA SER A 36 4.344 0.258 9.136 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.799 1.281 9.115 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.953 2.811 9.231 1.00 0.00 H new ATOM 0 HG SER A 36 6.444 1.920 11.315 1.00 0.00 H new ATOM 553 N GLN A 37 2.366 1.722 8.978 1.00 0.00 N ATOM 554 CA GLN A 37 1.188 2.583 8.969 1.00 0.00 C ATOM 555 C GLN A 37 1.202 3.535 10.160 1.00 0.00 C ATOM 556 O GLN A 37 0.576 3.271 11.186 1.00 0.00 O ATOM 557 CB GLN A 37 -0.087 1.738 8.990 1.00 0.00 C ATOM 558 CG GLN A 37 -0.414 1.097 7.651 1.00 0.00 C ATOM 559 CD GLN A 37 -1.615 0.175 7.724 1.00 0.00 C ATOM 560 OE1 GLN A 37 -1.806 -0.540 8.707 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.435 0.187 6.679 1.00 0.00 N ATOM 0 H GLN A 37 2.193 0.774 9.312 1.00 0.00 H new ATOM 0 HA GLN A 37 1.207 3.175 8.054 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.018 0.956 9.742 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.924 2.365 9.297 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.605 1.878 6.915 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.451 0.534 7.301 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.239 0.795 5.884 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.260 -0.412 6.672 1.00 0.00 H new ATOM 570 N LYS A 38 1.919 4.644 10.015 1.00 0.00 N ATOM 571 CA LYS A 38 2.013 5.638 11.078 1.00 0.00 C ATOM 572 C LYS A 38 0.700 5.742 11.845 1.00 0.00 C ATOM 573 O LYS A 38 0.685 5.713 13.075 1.00 0.00 O ATOM 574 CB LYS A 38 2.385 7.004 10.496 1.00 0.00 C ATOM 575 CG LYS A 38 3.103 7.910 11.481 1.00 0.00 C ATOM 576 CD LYS A 38 4.542 7.472 11.696 1.00 0.00 C ATOM 577 CE LYS A 38 5.300 8.455 12.575 1.00 0.00 C ATOM 578 NZ LYS A 38 5.828 9.606 11.792 1.00 0.00 N ATOM 0 H LYS A 38 2.444 4.877 9.172 1.00 0.00 H new ATOM 0 HA LYS A 38 2.793 5.319 11.770 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.019 6.857 9.622 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.479 7.502 10.152 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.085 8.936 11.113 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.574 7.904 12.434 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.558 6.484 12.156 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.044 7.382 10.732 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.640 8.823 13.361 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.126 7.941 13.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.338 10.253 12.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.477 9.258 11.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.038 10.112 11.344 1.00 0.00 H new ATOM 592 N ASP A 39 -0.401 5.860 11.111 1.00 0.00 N ATOM 593 CA ASP A 39 -1.721 5.964 11.722 1.00 0.00 C ATOM 594 C ASP A 39 -2.817 5.663 10.705 1.00 0.00 C ATOM 595 O ASP A 39 -2.536 5.404 9.535 1.00 0.00 O ATOM 596 CB ASP A 39 -1.925 7.361 12.310 1.00 0.00 C ATOM 597 CG ASP A 39 -0.949 7.667 13.429 1.00 0.00 C ATOM 598 OD1 ASP A 39 -1.034 7.010 14.488 1.00 0.00 O ATOM 599 OD2 ASP A 39 -0.099 8.563 13.246 1.00 0.00 O ATOM 0 H ASP A 39 -0.405 5.886 10.091 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.782 5.227 12.523 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.813 8.104 11.521 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.944 7.448 12.687 1.00 0.00 H new ATOM 604 N GLU A 40 -4.066 5.695 11.159 1.00 0.00 N ATOM 605 CA GLU A 40 -5.202 5.423 10.289 1.00 0.00 C ATOM 606 C GLU A 40 -5.379 6.537 9.260 1.00 0.00 C ATOM 607 O GLU A 40 -6.257 6.468 8.399 1.00 0.00 O ATOM 608 CB GLU A 40 -6.481 5.269 11.115 1.00 0.00 C ATOM 609 CG GLU A 40 -7.551 4.432 10.432 1.00 0.00 C ATOM 610 CD GLU A 40 -8.899 4.539 11.117 1.00 0.00 C ATOM 611 OE1 GLU A 40 -8.978 4.233 12.326 1.00 0.00 O ATOM 612 OE2 GLU A 40 -9.876 4.927 10.443 1.00 0.00 O ATOM 0 H GLU A 40 -4.316 5.907 12.125 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.006 4.491 9.760 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.232 4.813 12.073 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.887 6.258 11.329 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.649 4.750 9.394 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.237 3.388 10.417 1.00 0.00 H new ATOM 619 N HIS A 41 -4.539 7.563 9.358 1.00 0.00 N ATOM 620 CA HIS A 41 -4.602 8.691 8.436 1.00 0.00 C ATOM 621 C HIS A 41 -3.334 8.774 7.590 1.00 0.00 C ATOM 622 O HIS A 41 -3.398 8.950 6.374 1.00 0.00 O ATOM 623 CB HIS A 41 -4.800 9.996 9.208 1.00 0.00 C ATOM 624 CG HIS A 41 -6.228 10.261 9.579 1.00 0.00 C ATOM 625 ND1 HIS A 41 -6.867 11.451 9.305 1.00 0.00 N ATOM 626 CD2 HIS A 41 -7.139 9.482 10.206 1.00 0.00 C ATOM 627 CE1 HIS A 41 -8.110 11.393 9.748 1.00 0.00 C ATOM 628 NE2 HIS A 41 -8.300 10.207 10.297 1.00 0.00 N ATOM 0 H HIS A 41 -3.808 7.636 10.066 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.452 8.538 7.771 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.197 9.967 10.115 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -4.430 10.825 8.605 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -6.982 8.477 10.568 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -8.845 12.181 9.674 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -9.169 9.883 10.720 1.00 0.00 H new ATOM 637 N CYS A 42 -2.185 8.647 8.244 1.00 0.00 N ATOM 638 CA CYS A 42 -0.902 8.709 7.553 1.00 0.00 C ATOM 639 C CYS A 42 -0.245 7.334 7.503 1.00 0.00 C ATOM 640 O CYS A 42 -0.011 6.709 8.538 1.00 0.00 O ATOM 641 CB CYS A 42 0.026 9.707 8.246 1.00 0.00 C ATOM 642 SG CYS A 42 -0.182 9.787 10.040 1.00 0.00 S ATOM 0 H CYS A 42 -2.115 8.501 9.251 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.083 9.042 6.531 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.059 9.441 8.022 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.146 10.698 7.827 1.00 0.00 H new ATOM 0 HG CYS A 42 0.648 10.657 10.535 1.00 0.00 H new ATOM 648 N TRP A 43 0.052 6.868 6.295 1.00 0.00 N ATOM 649 CA TRP A 43 0.682 5.567 6.111 1.00 0.00 C ATOM 650 C TRP A 43 2.041 5.709 5.436 1.00 0.00 C ATOM 651 O TRP A 43 2.300 6.692 4.741 1.00 0.00 O ATOM 652 CB TRP A 43 -0.221 4.654 5.279 1.00 0.00 C ATOM 653 CG TRP A 43 -1.410 4.145 6.035 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.633 4.249 7.379 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.537 3.450 5.493 1.00 0.00 C ATOM 656 NE1 TRP A 43 -2.832 3.661 7.704 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.406 3.163 6.564 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.899 3.043 4.206 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.611 2.489 6.386 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.095 2.373 4.030 1.00 0.00 C ATOM 661 CH2 TRP A 43 -4.940 2.102 5.115 1.00 0.00 C ATOM 0 H TRP A 43 -0.134 7.373 5.428 1.00 0.00 H new ATOM 0 HA TRP A 43 0.832 5.122 7.095 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.565 5.199 4.400 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.363 3.806 4.921 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.965 4.724 8.083 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.230 3.605 8.642 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.255 3.248 3.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.263 2.279 7.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.383 2.053 3.040 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.869 1.578 4.945 1.00 0.00 H new ATOM 672 N VAL A 44 2.907 4.723 5.644 1.00 0.00 N ATOM 673 CA VAL A 44 4.241 4.739 5.055 1.00 0.00 C ATOM 674 C VAL A 44 4.485 3.491 4.214 1.00 0.00 C ATOM 675 O VAL A 44 4.601 2.386 4.742 1.00 0.00 O ATOM 676 CB VAL A 44 5.332 4.837 6.137 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.711 4.916 5.499 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.082 6.037 7.037 1.00 0.00 C ATOM 0 H VAL A 44 2.709 3.902 6.216 1.00 0.00 H new ATOM 0 HA VAL A 44 4.294 5.621 4.416 1.00 0.00 H new ATOM 0 HB VAL A 44 5.293 3.937 6.751 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.469 4.985 6.279 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.887 4.022 4.900 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.766 5.798 4.860 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.862 6.091 7.796 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.093 6.949 6.439 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.111 5.932 7.521 1.00 0.00 H new ATOM 688 N GLY A 45 4.563 3.674 2.899 1.00 0.00 N ATOM 689 CA GLY A 45 4.793 2.555 2.006 1.00 0.00 C ATOM 690 C GLY A 45 6.128 2.647 1.292 1.00 0.00 C ATOM 691 O GLY A 45 6.959 3.491 1.626 1.00 0.00 O ATOM 0 H GLY A 45 4.471 4.579 2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.752 1.626 2.575 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.992 2.513 1.268 1.00 0.00 H new ATOM 695 N GLU A 46 6.333 1.777 0.309 1.00 0.00 N ATOM 696 CA GLU A 46 7.577 1.762 -0.450 1.00 0.00 C ATOM 697 C GLU A 46 7.300 1.815 -1.950 1.00 0.00 C ATOM 698 O GLU A 46 6.451 1.084 -2.462 1.00 0.00 O ATOM 699 CB GLU A 46 8.392 0.511 -0.115 1.00 0.00 C ATOM 700 CG GLU A 46 9.867 0.633 -0.460 1.00 0.00 C ATOM 701 CD GLU A 46 10.127 0.524 -1.949 1.00 0.00 C ATOM 702 OE1 GLU A 46 9.440 -0.278 -2.615 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.020 1.241 -2.451 1.00 0.00 O ATOM 0 H GLU A 46 5.654 1.073 0.020 1.00 0.00 H new ATOM 0 HA GLU A 46 8.152 2.646 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.293 0.298 0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.972 -0.340 -0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.243 1.590 -0.098 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.424 -0.146 0.061 1.00 0.00 H new ATOM 710 N LEU A 47 8.021 2.684 -2.648 1.00 0.00 N ATOM 711 CA LEU A 47 7.854 2.834 -4.089 1.00 0.00 C ATOM 712 C LEU A 47 9.081 3.490 -4.715 1.00 0.00 C ATOM 713 O LEU A 47 9.597 4.481 -4.201 1.00 0.00 O ATOM 714 CB LEU A 47 6.606 3.665 -4.395 1.00 0.00 C ATOM 715 CG LEU A 47 6.403 4.059 -5.858 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.825 2.897 -6.648 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.499 5.279 -5.962 1.00 0.00 C ATOM 0 H LEU A 47 8.727 3.296 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 47 7.736 1.840 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.731 3.104 -4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.645 4.575 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 47 7.374 4.314 -6.283 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.687 3.196 -7.687 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.509 2.050 -6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.863 2.610 -6.223 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.366 5.545 -7.011 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.529 5.052 -5.519 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.954 6.115 -5.431 1.00 0.00 H new ATOM 729 N ASN A 48 9.540 2.931 -5.830 1.00 0.00 N ATOM 730 CA ASN A 48 10.705 3.463 -6.528 1.00 0.00 C ATOM 731 C ASN A 48 11.915 3.518 -5.601 1.00 0.00 C ATOM 732 O ASN A 48 12.737 4.431 -5.688 1.00 0.00 O ATOM 733 CB ASN A 48 10.405 4.858 -7.077 1.00 0.00 C ATOM 734 CG ASN A 48 9.756 4.813 -8.447 1.00 0.00 C ATOM 735 OD1 ASN A 48 10.045 5.642 -9.310 1.00 0.00 O ATOM 736 ND2 ASN A 48 8.874 3.843 -8.652 1.00 0.00 N ATOM 0 H ASN A 48 9.123 2.110 -6.269 1.00 0.00 H new ATOM 0 HA ASN A 48 10.935 2.796 -7.359 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.749 5.385 -6.384 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.331 5.429 -7.135 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.405 3.763 -9.554 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.665 3.178 -7.908 1.00 0.00 H new ATOM 743 N GLY A 49 12.019 2.535 -4.711 1.00 0.00 N ATOM 744 CA GLY A 49 13.132 2.490 -3.781 1.00 0.00 C ATOM 745 C GLY A 49 13.089 3.621 -2.771 1.00 0.00 C ATOM 746 O GLY A 49 14.116 3.997 -2.206 1.00 0.00 O ATOM 0 H GLY A 49 11.352 1.769 -4.618 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.123 1.536 -3.254 1.00 0.00 H new ATOM 0 HA3 GLY A 49 14.068 2.539 -4.337 1.00 0.00 H new ATOM 750 N LEU A 50 11.898 4.163 -2.544 1.00 0.00 N ATOM 751 CA LEU A 50 11.725 5.259 -1.596 1.00 0.00 C ATOM 752 C LEU A 50 10.753 4.871 -0.487 1.00 0.00 C ATOM 753 O LEU A 50 9.949 3.951 -0.646 1.00 0.00 O ATOM 754 CB LEU A 50 11.220 6.508 -2.319 1.00 0.00 C ATOM 755 CG LEU A 50 11.857 6.805 -3.677 1.00 0.00 C ATOM 756 CD1 LEU A 50 11.078 7.885 -4.409 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.312 7.217 -3.504 1.00 0.00 C ATOM 0 H LEU A 50 11.038 3.862 -3.003 1.00 0.00 H new ATOM 0 HA LEU A 50 12.694 5.474 -1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.143 6.411 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.381 7.369 -1.670 1.00 0.00 H new ATOM 0 HG LEU A 50 11.826 5.896 -4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.547 8.082 -5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.052 7.551 -4.566 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.075 8.798 -3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.750 7.425 -4.480 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.365 8.112 -2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.864 6.410 -3.023 1.00 0.00 H new ATOM 769 N ARG A 51 10.831 5.578 0.635 1.00 0.00 N ATOM 770 CA ARG A 51 9.958 5.307 1.771 1.00 0.00 C ATOM 771 C ARG A 51 9.518 6.607 2.439 1.00 0.00 C ATOM 772 O ARG A 51 10.322 7.300 3.062 1.00 0.00 O ATOM 773 CB ARG A 51 10.670 4.413 2.788 1.00 0.00 C ATOM 774 CG ARG A 51 10.462 2.928 2.543 1.00 0.00 C ATOM 775 CD ARG A 51 10.806 2.107 3.776 1.00 0.00 C ATOM 776 NE ARG A 51 12.209 2.250 4.156 1.00 0.00 N ATOM 777 CZ ARG A 51 12.674 1.970 5.367 1.00 0.00 C ATOM 778 NH1 ARG A 51 11.852 1.533 6.313 1.00 0.00 N ATOM 779 NH2 ARG A 51 13.964 2.125 5.637 1.00 0.00 N ATOM 0 H ARG A 51 11.490 6.343 0.782 1.00 0.00 H new ATOM 0 HA ARG A 51 9.072 4.790 1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.738 4.630 2.766 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.315 4.661 3.788 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.425 2.746 2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.081 2.606 1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.172 2.418 4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.588 1.056 3.584 1.00 0.00 H new ATOM 0 HE ARG A 51 12.868 2.583 3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.860 1.411 6.110 1.00 0.00 H new ATOM 0 HH12 ARG A 51 12.213 1.319 7.243 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.600 2.460 4.913 1.00 0.00 H new ATOM 0 HH22 ARG A 51 14.320 1.909 6.568 1.00 0.00 H new ATOM 793 N GLY A 52 8.235 6.930 2.307 1.00 0.00 N ATOM 794 CA GLY A 52 7.711 8.145 2.903 1.00 0.00 C ATOM 795 C GLY A 52 6.257 8.013 3.306 1.00 0.00 C ATOM 796 O GLY A 52 5.595 7.034 2.957 1.00 0.00 O ATOM 0 H GLY A 52 7.549 6.372 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.306 8.402 3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.815 8.967 2.195 1.00 0.00 H new ATOM 800 N TRP A 53 5.756 8.997 4.044 1.00 0.00 N ATOM 801 CA TRP A 53 4.370 8.985 4.496 1.00 0.00 C ATOM 802 C TRP A 53 3.435 9.490 3.401 1.00 0.00 C ATOM 803 O TRP A 53 3.880 10.071 2.412 1.00 0.00 O ATOM 804 CB TRP A 53 4.214 9.841 5.752 1.00 0.00 C ATOM 805 CG TRP A 53 3.941 11.287 5.457 1.00 0.00 C ATOM 806 CD1 TRP A 53 4.858 12.240 5.120 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.666 11.938 5.474 1.00 0.00 C ATOM 808 NE1 TRP A 53 4.229 13.448 4.925 1.00 0.00 N ATOM 809 CE2 TRP A 53 2.885 13.289 5.136 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.362 11.513 5.738 1.00 0.00 C ATOM 811 CZ2 TRP A 53 1.847 14.213 5.059 1.00 0.00 C ATOM 812 CZ3 TRP A 53 0.334 12.432 5.661 1.00 0.00 C ATOM 813 CH2 TRP A 53 0.580 13.769 5.323 1.00 0.00 C ATOM 0 H TRP A 53 6.289 9.814 4.342 1.00 0.00 H new ATOM 0 HA TRP A 53 4.100 7.956 4.731 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.400 9.441 6.357 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.122 9.765 6.350 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.920 12.071 5.021 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.689 14.321 4.665 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.161 10.484 5.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.035 15.244 4.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.678 12.114 5.865 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -0.246 14.463 5.270 1.00 0.00 H new ATOM 824 N PHE A 54 2.138 9.265 3.586 1.00 0.00 N ATOM 825 CA PHE A 54 1.141 9.697 2.614 1.00 0.00 C ATOM 826 C PHE A 54 -0.271 9.426 3.125 1.00 0.00 C ATOM 827 O PHE A 54 -0.506 8.514 3.919 1.00 0.00 O ATOM 828 CB PHE A 54 1.358 8.983 1.277 1.00 0.00 C ATOM 829 CG PHE A 54 1.063 7.511 1.329 1.00 0.00 C ATOM 830 CD1 PHE A 54 -0.243 7.057 1.418 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.091 6.583 1.289 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.519 5.703 1.466 1.00 0.00 C ATOM 833 CE2 PHE A 54 1.820 5.229 1.336 1.00 0.00 C ATOM 834 CZ PHE A 54 0.514 4.787 1.425 1.00 0.00 C ATOM 0 H PHE A 54 1.753 8.786 4.400 1.00 0.00 H new ATOM 0 HA PHE A 54 1.255 10.771 2.467 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.725 9.446 0.520 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.391 9.128 0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.055 7.769 1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.114 6.921 1.220 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.541 5.362 1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.630 4.515 1.303 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.302 3.729 1.462 1.00 0.00 H new ATOM 844 N PRO A 55 -1.233 10.235 2.660 1.00 0.00 N ATOM 845 CA PRO A 55 -2.638 10.102 3.056 1.00 0.00 C ATOM 846 C PRO A 55 -3.286 8.845 2.487 1.00 0.00 C ATOM 847 O PRO A 55 -3.454 8.716 1.276 1.00 0.00 O ATOM 848 CB PRO A 55 -3.293 11.354 2.466 1.00 0.00 C ATOM 849 CG PRO A 55 -2.423 11.731 1.318 1.00 0.00 C ATOM 850 CD PRO A 55 -1.024 11.342 1.711 1.00 0.00 C ATOM 0 HA PRO A 55 -2.749 10.014 4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.313 11.151 2.140 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.348 12.156 3.202 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.731 11.214 0.409 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.488 12.800 1.114 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.437 11.027 0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.491 12.173 2.173 1.00 0.00 H new ATOM 858 N ALA A 56 -3.644 7.918 3.370 1.00 0.00 N ATOM 859 CA ALA A 56 -4.275 6.671 2.954 1.00 0.00 C ATOM 860 C ALA A 56 -5.491 6.938 2.073 1.00 0.00 C ATOM 861 O ALA A 56 -5.759 6.197 1.127 1.00 0.00 O ATOM 862 CB ALA A 56 -4.674 5.850 4.171 1.00 0.00 C ATOM 0 H ALA A 56 -3.508 8.007 4.377 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.551 6.105 2.368 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.144 4.922 3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.787 5.620 4.762 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.377 6.419 4.779 1.00 0.00 H new ATOM 868 N LYS A 57 -6.225 8.000 2.389 1.00 0.00 N ATOM 869 CA LYS A 57 -7.411 8.365 1.627 1.00 0.00 C ATOM 870 C LYS A 57 -7.089 8.479 0.140 1.00 0.00 C ATOM 871 O LYS A 57 -7.898 8.110 -0.711 1.00 0.00 O ATOM 872 CB LYS A 57 -7.984 9.689 2.138 1.00 0.00 C ATOM 873 CG LYS A 57 -7.053 10.872 1.938 1.00 0.00 C ATOM 874 CD LYS A 57 -7.755 12.189 2.221 1.00 0.00 C ATOM 875 CE LYS A 57 -6.759 13.316 2.444 1.00 0.00 C ATOM 876 NZ LYS A 57 -6.312 13.388 3.863 1.00 0.00 N ATOM 0 H LYS A 57 -6.018 8.623 3.169 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.154 7.579 1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.926 9.889 1.628 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.211 9.591 3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.189 10.771 2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.677 10.872 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.409 12.440 1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.389 12.083 3.102 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.894 13.169 1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.214 14.264 2.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.634 14.169 3.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.134 13.553 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.855 12.492 4.129 1.00 0.00 H new ATOM 890 N PHE A 58 -5.902 8.990 -0.166 1.00 0.00 N ATOM 891 CA PHE A 58 -5.473 9.152 -1.550 1.00 0.00 C ATOM 892 C PHE A 58 -5.332 7.796 -2.238 1.00 0.00 C ATOM 893 O PHE A 58 -5.472 7.688 -3.457 1.00 0.00 O ATOM 894 CB PHE A 58 -4.142 9.906 -1.610 1.00 0.00 C ATOM 895 CG PHE A 58 -4.304 11.397 -1.704 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.729 12.132 -0.609 1.00 0.00 C ATOM 897 CD2 PHE A 58 -4.030 12.063 -2.887 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.879 13.503 -0.694 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.176 13.434 -2.978 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.601 14.156 -1.879 1.00 0.00 C ATOM 0 H PHE A 58 -5.219 9.299 0.526 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.234 9.730 -2.074 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.557 9.667 -0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.573 9.555 -2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.945 11.628 0.321 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.698 11.504 -3.749 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.214 14.064 0.166 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.958 13.941 -3.907 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.715 15.228 -1.946 1.00 0.00 H new ATOM 910 N VAL A 59 -5.053 6.765 -1.447 1.00 0.00 N ATOM 911 CA VAL A 59 -4.893 5.416 -1.977 1.00 0.00 C ATOM 912 C VAL A 59 -5.948 4.474 -1.409 1.00 0.00 C ATOM 913 O VAL A 59 -6.803 4.884 -0.626 1.00 0.00 O ATOM 914 CB VAL A 59 -3.493 4.852 -1.666 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.418 5.868 -2.019 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.398 4.447 -0.202 1.00 0.00 C ATOM 0 H VAL A 59 -4.933 6.838 -0.437 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.016 5.484 -3.058 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.332 3.964 -2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.436 5.452 -1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.476 6.105 -3.081 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.571 6.776 -1.436 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.403 4.051 0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.578 5.318 0.429 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.144 3.682 0.013 1.00 0.00 H new ATOM 926 N GLU A 60 -5.880 3.207 -1.809 1.00 0.00 N ATOM 927 CA GLU A 60 -6.830 2.206 -1.340 1.00 0.00 C ATOM 928 C GLU A 60 -6.106 0.950 -0.865 1.00 0.00 C ATOM 929 O GLU A 60 -5.107 0.534 -1.452 1.00 0.00 O ATOM 930 CB GLU A 60 -7.819 1.848 -2.451 1.00 0.00 C ATOM 931 CG GLU A 60 -9.124 1.262 -1.938 1.00 0.00 C ATOM 932 CD GLU A 60 -9.821 2.171 -0.944 1.00 0.00 C ATOM 933 OE1 GLU A 60 -9.919 3.386 -1.219 1.00 0.00 O ATOM 934 OE2 GLU A 60 -10.268 1.668 0.109 1.00 0.00 O ATOM 0 H GLU A 60 -5.177 2.851 -2.456 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.378 2.629 -0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.037 2.743 -3.034 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.350 1.133 -3.127 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.789 1.073 -2.781 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.925 0.299 -1.467 1.00 0.00 H new ATOM 941 N VAL A 61 -6.616 0.349 0.206 1.00 0.00 N ATOM 942 CA VAL A 61 -6.019 -0.859 0.762 1.00 0.00 C ATOM 943 C VAL A 61 -6.338 -2.076 -0.100 1.00 0.00 C ATOM 944 O VAL A 61 -7.334 -2.093 -0.823 1.00 0.00 O ATOM 945 CB VAL A 61 -6.512 -1.119 2.198 1.00 0.00 C ATOM 946 CG1 VAL A 61 -5.756 -2.284 2.820 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.365 0.135 3.046 1.00 0.00 C ATOM 0 H VAL A 61 -7.442 0.680 0.706 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.941 -0.700 0.779 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.569 -1.382 2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -6.118 -2.453 3.834 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -5.917 -3.182 2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.691 -2.053 2.849 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.718 -0.066 4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.316 0.431 3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.955 0.941 2.609 1.00 0.00 H new ATOM 957 N LEU A 62 -5.485 -3.091 -0.019 1.00 0.00 N ATOM 958 CA LEU A 62 -5.675 -4.313 -0.792 1.00 0.00 C ATOM 959 C LEU A 62 -5.311 -5.542 0.035 1.00 0.00 C ATOM 960 O LEU A 62 -4.158 -5.716 0.433 1.00 0.00 O ATOM 961 CB LEU A 62 -4.829 -4.272 -2.065 1.00 0.00 C ATOM 962 CG LEU A 62 -4.569 -2.885 -2.654 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.272 -2.876 -3.446 1.00 0.00 C ATOM 964 CD2 LEU A 62 -5.736 -2.450 -3.530 1.00 0.00 C ATOM 0 H LEU A 62 -4.655 -3.092 0.574 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.728 -4.380 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.868 -4.741 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.321 -4.881 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.473 -2.175 -1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.104 -1.881 -3.857 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.443 -3.142 -2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.337 -3.599 -4.259 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.534 -1.461 -3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.864 -3.162 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.647 -2.415 -2.932 1.00 0.00 H new