USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 510 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 GLN :FLIP amide:sc= 0.585 F(o=0.78,f=1.3) USER MOD Set 1.2: A 43 GLN : amide:sc= -0.179 K(o=1.3,f=-0.23!) USER MOD Set 1.3: A 47 SER OG : rot 68:sc= 0.873 USER MOD Set 2.1: A 42 ASN : amide:sc= 1.2 K(o=2.5,f=-6.6!) USER MOD Set 2.2: A 44 SER OG : rot 61:sc= 1.28 USER MOD Single : A 12 LYS NZ :NH3+ -102:sc= -0.539 (180deg=-2.63!) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -1.23 (180deg=-2.33!) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0442) USER MOD Single : A 22 LYS NZ :NH3+ -127:sc= 1.09 (180deg=-0.794) USER MOD Single : A 24 SER OG : rot 180:sc=0.000142 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0865 K(o=-0.086,f=-1.7) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 40 ASN : amide:sc= -0.0189 X(o=-0.019,f=-0.32) USER MOD Single : A 45 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0939) USER MOD Single : A 49 MET CE :methyl 160:sc= -0.169 (180deg=-1.05) USER MOD Single : A 51 THR OG1 : rot 75:sc= 0.741 USER MOD Single : A 52 LYS NZ :NH3+ 165:sc= -0.0663 (180deg=-0.376) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.465 K(o=0.47,f=-5.7!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -170:sc= -0.0384 (180deg=-0.275) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -15:sc= -3.17! USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.748 1.443 3.067 1.00 0.41 N ATOM 131 CA GLU A 9 -10.858 1.239 4.207 1.00 0.38 C ATOM 132 C GLU A 9 -9.577 0.552 3.765 1.00 0.34 C ATOM 133 O GLU A 9 -8.497 0.835 4.285 1.00 0.43 O ATOM 134 CB GLU A 9 -11.581 0.431 5.286 1.00 0.42 C ATOM 135 CG GLU A 9 -12.902 1.073 5.709 1.00 0.62 C ATOM 136 CD GLU A 9 -12.732 2.230 6.668 1.00 1.46 C ATOM 137 OE1 GLU A 9 -11.583 2.557 7.017 1.00 2.23 O ATOM 138 OE2 GLU A 9 -13.748 2.851 7.031 1.00 2.19 O ATOM 0 HA GLU A 9 -10.583 2.206 4.628 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -11.772 -0.576 4.915 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -10.933 0.332 6.157 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -13.428 1.423 4.820 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.532 0.315 6.175 1.00 0.62 H new ATOM 145 N LEU A 10 -9.698 -0.308 2.748 1.00 0.28 N ATOM 146 CA LEU A 10 -8.533 -0.929 2.122 1.00 0.29 C ATOM 147 C LEU A 10 -7.688 0.168 1.472 1.00 0.26 C ATOM 148 O LEU A 10 -6.468 0.131 1.513 1.00 0.30 O ATOM 149 CB LEU A 10 -8.978 -1.962 1.061 1.00 0.35 C ATOM 150 CG LEU A 10 -7.925 -2.977 0.544 1.00 0.35 C ATOM 151 CD1 LEU A 10 -7.941 -3.019 -0.980 1.00 0.60 C ATOM 152 CD2 LEU A 10 -6.513 -2.707 1.043 1.00 1.01 C ATOM 0 H LEU A 10 -10.592 -0.588 2.343 1.00 0.28 H new ATOM 0 HA LEU A 10 -7.945 -1.452 2.876 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.812 -2.528 1.476 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.362 -1.413 0.201 1.00 0.35 H new ATOM 0 HG LEU A 10 -8.213 -3.946 0.952 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -7.198 -3.735 -1.332 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -8.929 -3.322 -1.325 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.707 -2.030 -1.374 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -5.834 -3.458 0.639 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -6.195 -1.717 0.716 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -6.497 -2.752 2.132 1.00 1.01 H new ATOM 164 N VAL A 11 -8.373 1.197 0.965 1.00 0.26 N ATOM 165 CA VAL A 11 -7.716 2.350 0.345 1.00 0.29 C ATOM 166 C VAL A 11 -6.938 3.177 1.383 1.00 0.29 C ATOM 167 O VAL A 11 -5.747 3.439 1.191 1.00 0.37 O ATOM 168 CB VAL A 11 -8.750 3.243 -0.394 1.00 0.36 C ATOM 169 CG1 VAL A 11 -8.074 4.391 -1.135 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.579 2.403 -1.364 1.00 0.49 C ATOM 0 H VAL A 11 -9.391 1.254 0.973 1.00 0.26 H new ATOM 0 HA VAL A 11 -7.002 1.968 -0.385 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.410 3.676 0.358 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.829 4.993 -1.640 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.530 5.013 -0.424 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -7.379 3.989 -1.872 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -10.299 3.042 -1.875 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.920 1.939 -2.098 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -10.110 1.627 -0.812 1.00 0.49 H new ATOM 180 N LYS A 12 -7.584 3.527 2.511 1.00 0.26 N ATOM 181 CA LYS A 12 -6.899 4.279 3.579 1.00 0.30 C ATOM 182 C LYS A 12 -5.711 3.486 4.134 1.00 0.27 C ATOM 183 O LYS A 12 -4.609 4.018 4.291 1.00 0.32 O ATOM 184 CB LYS A 12 -7.839 4.643 4.725 1.00 0.38 C ATOM 185 CG LYS A 12 -8.813 5.762 4.374 1.00 1.15 C ATOM 186 CD LYS A 12 -10.239 5.295 4.541 1.00 2.01 C ATOM 187 CE LYS A 12 -10.778 5.617 5.927 1.00 2.92 C ATOM 188 NZ LYS A 12 -12.194 5.190 6.096 1.00 3.46 N ATOM 0 H LYS A 12 -8.561 3.306 2.705 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.542 5.203 3.124 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.404 3.758 5.018 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.247 4.944 5.590 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -8.630 6.625 5.014 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -8.648 6.086 3.346 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -10.868 5.769 3.787 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.292 4.220 4.371 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -10.160 5.125 6.678 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -10.701 6.690 6.104 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -12.818 6.017 6.013 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -12.438 4.497 5.360 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -12.316 4.757 7.034 1.00 3.46 H new ATOM 202 N ALA A 13 -5.958 2.205 4.425 1.00 0.25 N ATOM 203 CA ALA A 13 -4.927 1.303 4.946 1.00 0.26 C ATOM 204 C ALA A 13 -3.783 1.117 3.944 1.00 0.22 C ATOM 205 O ALA A 13 -2.619 1.136 4.332 1.00 0.22 O ATOM 206 CB ALA A 13 -5.537 -0.047 5.316 1.00 0.30 C ATOM 0 H ALA A 13 -6.872 1.767 4.307 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.510 1.759 5.844 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -4.758 -0.705 5.701 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.301 0.096 6.080 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -5.988 -0.497 4.432 1.00 0.30 H new ATOM 212 N PHE A 14 -4.122 0.979 2.654 1.00 0.21 N ATOM 213 CA PHE A 14 -3.114 0.796 1.594 1.00 0.19 C ATOM 214 C PHE A 14 -2.097 1.948 1.582 1.00 0.17 C ATOM 215 O PHE A 14 -0.885 1.715 1.628 1.00 0.21 O ATOM 216 CB PHE A 14 -3.778 0.651 0.205 1.00 0.19 C ATOM 217 CG PHE A 14 -2.829 0.117 -0.836 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.646 -1.249 -0.997 1.00 1.16 C ATOM 219 CD2 PHE A 14 -2.083 0.984 -1.616 1.00 1.22 C ATOM 220 CE1 PHE A 14 -1.762 -1.735 -1.932 1.00 1.17 C ATOM 221 CE2 PHE A 14 -1.191 0.499 -2.552 1.00 1.21 C ATOM 222 CZ PHE A 14 -1.032 -0.861 -2.708 1.00 0.16 C ATOM 0 H PHE A 14 -5.085 0.990 2.318 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.579 -0.128 1.815 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.637 -0.015 0.284 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.156 1.622 -0.116 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.204 -1.939 -0.381 1.00 1.16 H new ATOM 0 HD2 PHE A 14 -2.200 2.050 -1.491 1.00 1.22 H new ATOM 0 HE1 PHE A 14 -1.640 -2.801 -2.058 1.00 1.17 H new ATOM 0 HE2 PHE A 14 -0.619 1.184 -3.160 1.00 1.21 H new ATOM 0 HZ PHE A 14 -0.335 -1.242 -3.439 1.00 0.16 H new ATOM 232 N LYS A 15 -2.594 3.194 1.575 1.00 0.17 N ATOM 233 CA LYS A 15 -1.717 4.373 1.611 1.00 0.17 C ATOM 234 C LYS A 15 -0.876 4.417 2.894 1.00 0.14 C ATOM 235 O LYS A 15 0.315 4.721 2.851 1.00 0.14 O ATOM 236 CB LYS A 15 -2.515 5.674 1.476 1.00 0.25 C ATOM 237 CG LYS A 15 -2.742 6.098 0.029 1.00 0.64 C ATOM 238 CD LYS A 15 -4.217 6.217 -0.311 1.00 0.58 C ATOM 239 CE LYS A 15 -4.961 7.244 0.560 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.049 8.178 1.281 1.00 0.93 N ATOM 0 H LYS A 15 -3.590 3.410 1.545 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.045 4.284 0.757 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.481 5.552 1.967 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -1.989 6.471 2.002 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -2.252 7.055 -0.148 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -2.275 5.373 -0.637 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -4.320 6.498 -1.359 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -4.690 5.242 -0.194 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -5.637 7.822 -0.070 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -5.577 6.715 1.287 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.594 8.988 1.639 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -3.603 7.681 2.079 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.313 8.517 0.629 1.00 0.93 H new ATOM 254 N ALA A 16 -1.516 4.127 4.034 1.00 0.15 N ATOM 255 CA ALA A 16 -0.845 4.135 5.341 1.00 0.16 C ATOM 256 C ALA A 16 0.316 3.133 5.393 1.00 0.15 C ATOM 257 O ALA A 16 1.417 3.481 5.820 1.00 0.18 O ATOM 258 CB ALA A 16 -1.849 3.845 6.454 1.00 0.20 C ATOM 0 H ALA A 16 -2.505 3.882 4.077 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.425 5.130 5.490 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.338 3.854 7.417 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.628 4.608 6.449 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.299 2.866 6.292 1.00 0.20 H new ATOM 264 N LEU A 17 0.072 1.901 4.917 1.00 0.15 N ATOM 265 CA LEU A 17 1.104 0.852 4.877 1.00 0.17 C ATOM 266 C LEU A 17 2.340 1.320 4.108 1.00 0.15 C ATOM 267 O LEU A 17 3.469 1.183 4.582 1.00 0.19 O ATOM 268 CB LEU A 17 0.557 -0.425 4.221 1.00 0.21 C ATOM 269 CG LEU A 17 -0.462 -1.218 5.049 1.00 0.25 C ATOM 270 CD1 LEU A 17 -0.564 -2.647 4.541 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.112 -1.214 6.534 1.00 0.33 C ATOM 0 H LEU A 17 -0.834 1.606 4.553 1.00 0.15 H new ATOM 0 HA LEU A 17 1.388 0.638 5.907 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.093 -0.153 3.273 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.397 -1.080 3.989 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.428 -0.727 4.933 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.291 -3.195 5.140 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -0.883 -2.641 3.499 1.00 0.27 H new ATOM 0 HD13 LEU A 17 0.409 -3.131 4.619 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -0.858 -1.786 7.085 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.870 -1.665 6.678 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.097 -0.188 6.902 1.00 0.33 H new ATOM 283 N LEU A 18 2.107 1.890 2.926 1.00 0.12 N ATOM 284 CA LEU A 18 3.197 2.415 2.093 1.00 0.12 C ATOM 285 C LEU A 18 3.904 3.584 2.778 1.00 0.13 C ATOM 286 O LEU A 18 5.128 3.602 2.897 1.00 0.15 O ATOM 287 CB LEU A 18 2.667 2.883 0.735 1.00 0.12 C ATOM 288 CG LEU A 18 1.935 1.822 -0.087 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.028 2.493 -1.108 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.925 0.880 -0.764 1.00 0.15 C ATOM 0 H LEU A 18 1.177 2.001 2.522 1.00 0.12 H new ATOM 0 HA LEU A 18 3.909 1.603 1.947 1.00 0.12 H new ATOM 0 HB2 LEU A 18 1.990 3.722 0.898 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.505 3.259 0.147 1.00 0.12 H new ATOM 0 HG LEU A 18 1.318 1.222 0.582 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.510 1.731 -1.690 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.297 3.115 -0.592 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.627 3.114 -1.774 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.380 0.134 -1.343 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.575 1.451 -1.428 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.529 0.381 -0.006 1.00 0.15 H new ATOM 302 N LYS A 19 3.115 4.553 3.248 1.00 0.17 N ATOM 303 CA LYS A 19 3.649 5.760 3.886 1.00 0.21 C ATOM 304 C LYS A 19 4.388 5.466 5.208 1.00 0.24 C ATOM 305 O LYS A 19 5.146 6.310 5.689 1.00 0.32 O ATOM 306 CB LYS A 19 2.527 6.783 4.088 1.00 0.23 C ATOM 307 CG LYS A 19 2.089 7.438 2.782 1.00 0.25 C ATOM 308 CD LYS A 19 1.160 8.622 3.022 1.00 0.38 C ATOM 309 CE LYS A 19 1.797 9.935 2.576 1.00 0.80 C ATOM 310 NZ LYS A 19 3.047 10.243 3.329 1.00 1.39 N ATOM 0 H LYS A 19 2.097 4.525 3.198 1.00 0.17 H new ATOM 0 HA LYS A 19 4.398 6.180 3.215 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.670 6.291 4.549 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.863 7.553 4.782 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.968 7.773 2.231 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.583 6.701 2.158 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.226 8.468 2.481 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.909 8.680 4.081 1.00 0.38 H new ATOM 0 HE2 LYS A 19 2.021 9.884 1.510 1.00 0.80 H new ATOM 0 HE3 LYS A 19 1.083 10.747 2.713 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 3.331 11.226 3.142 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 2.878 10.119 4.348 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 3.804 9.599 3.023 1.00 1.39 H new ATOM 324 N GLU A 20 4.208 4.258 5.767 1.00 0.26 N ATOM 325 CA GLU A 20 4.956 3.831 6.958 1.00 0.30 C ATOM 326 C GLU A 20 6.410 3.483 6.577 1.00 0.27 C ATOM 327 O GLU A 20 7.318 3.588 7.405 1.00 0.30 O ATOM 328 CB GLU A 20 4.289 2.611 7.621 1.00 0.39 C ATOM 329 CG GLU A 20 3.150 2.956 8.575 1.00 0.48 C ATOM 330 CD GLU A 20 2.860 1.840 9.556 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.679 1.625 10.469 1.00 1.75 O ATOM 332 OE2 GLU A 20 1.846 1.140 9.381 1.00 1.76 O ATOM 0 H GLU A 20 3.552 3.562 5.413 1.00 0.26 H new ATOM 0 HA GLU A 20 4.955 4.657 7.670 1.00 0.30 H new ATOM 0 HB2 GLU A 20 3.906 1.953 6.841 1.00 0.39 H new ATOM 0 HB3 GLU A 20 5.047 2.050 8.168 1.00 0.39 H new ATOM 0 HG2 GLU A 20 3.402 3.863 9.125 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.250 3.172 7.999 1.00 0.48 H new ATOM 339 N GLU A 21 6.602 3.049 5.318 1.00 0.24 N ATOM 340 CA GLU A 21 7.921 2.699 4.774 1.00 0.26 C ATOM 341 C GLU A 21 8.502 1.443 5.449 1.00 0.28 C ATOM 342 O GLU A 21 9.631 1.461 5.947 1.00 0.42 O ATOM 343 CB GLU A 21 8.888 3.896 4.886 1.00 0.28 C ATOM 344 CG GLU A 21 8.258 5.230 4.478 1.00 0.33 C ATOM 345 CD GLU A 21 9.281 6.305 4.178 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.319 6.346 4.865 1.00 1.17 O ATOM 347 OE2 GLU A 21 9.047 7.111 3.260 1.00 1.19 O ATOM 0 H GLU A 21 5.841 2.932 4.649 1.00 0.24 H new ATOM 0 HA GLU A 21 7.794 2.461 3.718 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.244 3.971 5.914 1.00 0.28 H new ATOM 0 HB3 GLU A 21 9.760 3.708 4.260 1.00 0.28 H new ATOM 0 HG2 GLU A 21 7.634 5.076 3.598 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.602 5.574 5.278 1.00 0.33 H new ATOM 354 N LYS A 22 7.726 0.352 5.437 1.00 0.24 N ATOM 355 CA LYS A 22 8.144 -0.924 6.045 1.00 0.27 C ATOM 356 C LYS A 22 8.092 -2.092 5.042 1.00 0.33 C ATOM 357 O LYS A 22 8.672 -3.151 5.290 1.00 0.74 O ATOM 358 CB LYS A 22 7.275 -1.249 7.284 1.00 0.37 C ATOM 359 CG LYS A 22 5.790 -0.953 7.141 1.00 0.95 C ATOM 360 CD LYS A 22 5.098 -0.992 8.499 1.00 1.24 C ATOM 361 CE LYS A 22 3.611 -1.298 8.371 1.00 1.69 C ATOM 362 NZ LYS A 22 2.930 -1.367 9.689 1.00 2.44 N ATOM 0 H LYS A 22 6.800 0.325 5.011 1.00 0.24 H new ATOM 0 HA LYS A 22 9.182 -0.803 6.356 1.00 0.27 H new ATOM 0 HB2 LYS A 22 7.395 -2.306 7.523 1.00 0.37 H new ATOM 0 HB3 LYS A 22 7.660 -0.685 8.133 1.00 0.37 H new ATOM 0 HG2 LYS A 22 5.652 0.028 6.685 1.00 0.95 H new ATOM 0 HG3 LYS A 22 5.332 -1.682 6.473 1.00 0.95 H new ATOM 0 HD2 LYS A 22 5.571 -1.748 9.126 1.00 1.24 H new ATOM 0 HD3 LYS A 22 5.229 -0.033 9.001 1.00 1.24 H new ATOM 0 HE2 LYS A 22 3.136 -0.530 7.760 1.00 1.69 H new ATOM 0 HE3 LYS A 22 3.482 -2.246 7.849 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 2.414 -2.267 9.766 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 3.638 -1.307 10.449 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 2.261 -0.576 9.776 1.00 2.44 H new ATOM 376 N PHE A 23 7.393 -1.901 3.916 1.00 0.25 N ATOM 377 CA PHE A 23 7.232 -2.950 2.896 1.00 0.25 C ATOM 378 C PHE A 23 8.184 -2.743 1.728 1.00 0.23 C ATOM 379 O PHE A 23 8.272 -1.650 1.184 1.00 0.30 O ATOM 380 CB PHE A 23 5.788 -2.965 2.381 1.00 0.36 C ATOM 381 CG PHE A 23 4.786 -3.091 3.491 1.00 0.34 C ATOM 382 CD1 PHE A 23 4.426 -4.333 3.976 1.00 1.25 C ATOM 383 CD2 PHE A 23 4.280 -1.963 4.108 1.00 1.22 C ATOM 384 CE1 PHE A 23 3.538 -4.451 5.026 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.392 -2.073 5.156 1.00 1.21 C ATOM 386 CZ PHE A 23 3.021 -3.318 5.618 1.00 0.35 C ATOM 0 H PHE A 23 6.926 -1.024 3.686 1.00 0.25 H new ATOM 0 HA PHE A 23 7.467 -3.906 3.364 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.595 -2.049 1.823 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.662 -3.795 1.685 1.00 0.36 H new ATOM 0 HD1 PHE A 23 4.844 -5.222 3.528 1.00 1.25 H new ATOM 0 HD2 PHE A 23 4.584 -0.985 3.765 1.00 1.22 H new ATOM 0 HE1 PHE A 23 3.249 -5.428 5.383 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.987 -1.184 5.616 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.327 -3.406 6.441 1.00 0.35 H new ATOM 396 N SER A 24 8.868 -3.807 1.330 1.00 0.22 N ATOM 397 CA SER A 24 9.796 -3.774 0.192 1.00 0.27 C ATOM 398 C SER A 24 9.226 -4.539 -1.010 1.00 0.26 C ATOM 399 O SER A 24 9.704 -4.379 -2.135 1.00 0.44 O ATOM 400 CB SER A 24 11.173 -4.349 0.589 1.00 0.37 C ATOM 401 OG SER A 24 11.117 -5.092 1.804 1.00 1.04 O ATOM 0 H SER A 24 8.800 -4.719 1.782 1.00 0.22 H new ATOM 0 HA SER A 24 9.926 -2.731 -0.098 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.541 -4.992 -0.211 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.888 -3.533 0.697 1.00 0.37 H new ATOM 0 HG SER A 24 12.009 -5.439 2.017 1.00 1.04 H new ATOM 407 N SER A 25 8.208 -5.366 -0.761 1.00 0.21 N ATOM 408 CA SER A 25 7.567 -6.169 -1.803 1.00 0.22 C ATOM 409 C SER A 25 6.042 -6.114 -1.675 1.00 0.20 C ATOM 410 O SER A 25 5.505 -5.815 -0.607 1.00 0.24 O ATOM 411 CB SER A 25 8.055 -7.628 -1.720 1.00 0.31 C ATOM 412 OG SER A 25 8.010 -8.121 -0.385 1.00 0.43 O ATOM 0 H SER A 25 7.806 -5.497 0.167 1.00 0.21 H new ATOM 0 HA SER A 25 7.842 -5.755 -2.773 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.437 -8.256 -2.361 1.00 0.31 H new ATOM 0 HB3 SER A 25 9.075 -7.693 -2.098 1.00 0.31 H new ATOM 0 HG SER A 25 8.324 -9.049 -0.368 1.00 0.43 H new ATOM 418 N GLN A 26 5.361 -6.432 -2.776 1.00 0.22 N ATOM 419 CA GLN A 26 3.890 -6.487 -2.833 1.00 0.23 C ATOM 420 C GLN A 26 3.360 -7.567 -1.880 1.00 0.27 C ATOM 421 O GLN A 26 2.587 -7.287 -0.970 1.00 0.44 O ATOM 422 CB GLN A 26 3.453 -6.798 -4.271 1.00 0.33 C ATOM 423 CG GLN A 26 4.371 -6.201 -5.335 1.00 0.48 C ATOM 424 CD GLN A 26 3.729 -6.145 -6.708 1.00 0.76 C ATOM 425 OE1 GLN A 26 3.565 -4.942 -7.237 1.00 1.53 O flip ATOM 426 NE2 GLN A 26 3.384 -7.176 -7.284 1.00 0.81 N flip ATOM 0 H GLN A 26 5.812 -6.661 -3.662 1.00 0.22 H new ATOM 0 HA GLN A 26 3.482 -5.524 -2.526 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.413 -7.879 -4.403 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.442 -6.421 -4.423 1.00 0.33 H new ATOM 0 HG2 GLN A 26 4.660 -5.194 -5.034 1.00 0.48 H new ATOM 0 HG3 GLN A 26 5.285 -6.792 -5.391 1.00 0.48 H new ATOM 0 HE21 GLN A 26 3.530 -8.082 -6.839 1.00 0.81 H new ATOM 0 HE22 GLN A 26 2.952 -7.125 -8.207 1.00 0.81 H new ATOM 435 N GLY A 27 3.863 -8.786 -2.075 1.00 0.23 N ATOM 436 CA GLY A 27 3.488 -9.960 -1.268 1.00 0.25 C ATOM 437 C GLY A 27 3.337 -9.707 0.235 1.00 0.23 C ATOM 438 O GLY A 27 2.415 -10.241 0.862 1.00 0.30 O ATOM 0 H GLY A 27 4.548 -8.994 -2.802 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.546 -10.355 -1.649 1.00 0.25 H new ATOM 0 HA3 GLY A 27 4.240 -10.735 -1.414 1.00 0.25 H new ATOM 442 N GLU A 28 4.232 -8.902 0.820 1.00 0.22 N ATOM 443 CA GLU A 28 4.176 -8.597 2.255 1.00 0.25 C ATOM 444 C GLU A 28 2.985 -7.688 2.601 1.00 0.20 C ATOM 445 O GLU A 28 2.288 -7.929 3.589 1.00 0.24 O ATOM 446 CB GLU A 28 5.488 -7.950 2.726 1.00 0.34 C ATOM 447 CG GLU A 28 5.615 -7.867 4.246 1.00 0.96 C ATOM 448 CD GLU A 28 6.972 -7.376 4.702 1.00 1.05 C ATOM 449 OE1 GLU A 28 7.182 -6.149 4.723 1.00 1.59 O ATOM 450 OE2 GLU A 28 7.835 -8.215 5.015 1.00 1.62 O ATOM 0 H GLU A 28 5.001 -8.451 0.324 1.00 0.22 H new ATOM 0 HA GLU A 28 4.038 -9.543 2.779 1.00 0.25 H new ATOM 0 HB2 GLU A 28 6.328 -8.521 2.330 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.559 -6.946 2.308 1.00 0.34 H new ATOM 0 HG2 GLU A 28 4.845 -7.200 4.633 1.00 0.96 H new ATOM 0 HG3 GLU A 28 5.429 -8.852 4.675 1.00 0.96 H new ATOM 457 N ILE A 29 2.756 -6.636 1.796 1.00 0.17 N ATOM 458 CA ILE A 29 1.616 -5.727 2.024 1.00 0.15 C ATOM 459 C ILE A 29 0.284 -6.438 1.699 1.00 0.14 C ATOM 460 O ILE A 29 -0.748 -6.139 2.309 1.00 0.16 O ATOM 461 CB ILE A 29 1.764 -4.351 1.276 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.414 -3.738 0.872 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.667 -4.440 0.048 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.548 -2.341 0.287 1.00 0.16 C ATOM 0 H ILE A 29 3.335 -6.395 0.992 1.00 0.17 H new ATOM 0 HA ILE A 29 1.611 -5.473 3.084 1.00 0.15 H new ATOM 0 HB ILE A 29 2.234 -3.692 2.006 1.00 0.16 H new ATOM 0 HG12 ILE A 29 -0.070 -4.387 0.142 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.237 -3.700 1.745 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.732 -3.461 -0.428 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.663 -4.763 0.351 1.00 0.23 H new ATOM 0 HG23 ILE A 29 2.252 -5.159 -0.658 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.439 -1.962 0.021 1.00 0.16 H new ATOM 0 HD12 ILE A 29 1.004 -1.680 1.024 1.00 0.16 H new ATOM 0 HD13 ILE A 29 1.175 -2.378 -0.604 1.00 0.16 H new ATOM 476 N VAL A 30 0.342 -7.462 0.828 1.00 0.14 N ATOM 477 CA VAL A 30 -0.825 -8.300 0.516 1.00 0.16 C ATOM 478 C VAL A 30 -1.271 -9.058 1.774 1.00 0.17 C ATOM 479 O VAL A 30 -2.435 -8.999 2.173 1.00 0.24 O ATOM 480 CB VAL A 30 -0.517 -9.335 -0.611 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.769 -10.105 -1.008 1.00 0.29 C ATOM 482 CG2 VAL A 30 0.083 -8.663 -1.841 1.00 0.23 C ATOM 0 H VAL A 30 1.190 -7.728 0.327 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.616 -7.637 0.166 1.00 0.16 H new ATOM 0 HB VAL A 30 0.215 -10.034 -0.207 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.523 -10.818 -1.795 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -2.157 -10.640 -0.141 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.524 -9.409 -1.373 1.00 0.29 H new ATOM 0 HG21 VAL A 30 0.284 -9.415 -2.604 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -0.619 -7.927 -2.233 1.00 0.23 H new ATOM 0 HG23 VAL A 30 1.014 -8.166 -1.567 1.00 0.23 H new ATOM 492 N ALA A 31 -0.310 -9.742 2.407 1.00 0.17 N ATOM 493 CA ALA A 31 -0.563 -10.509 3.632 1.00 0.21 C ATOM 494 C ALA A 31 -0.927 -9.596 4.812 1.00 0.21 C ATOM 495 O ALA A 31 -1.851 -9.898 5.573 1.00 0.26 O ATOM 496 CB ALA A 31 0.648 -11.373 3.975 1.00 0.25 C ATOM 0 H ALA A 31 0.658 -9.779 2.087 1.00 0.17 H new ATOM 0 HA ALA A 31 -1.419 -11.157 3.446 1.00 0.21 H new ATOM 0 HB1 ALA A 31 0.447 -11.937 4.886 1.00 0.25 H new ATOM 0 HB2 ALA A 31 0.845 -12.065 3.156 1.00 0.25 H new ATOM 0 HB3 ALA A 31 1.518 -10.735 4.128 1.00 0.25 H new ATOM 502 N ALA A 32 -0.231 -8.461 4.935 1.00 0.18 N ATOM 503 CA ALA A 32 -0.478 -7.499 6.021 1.00 0.20 C ATOM 504 C ALA A 32 -1.943 -7.034 6.060 1.00 0.18 C ATOM 505 O ALA A 32 -2.560 -6.987 7.128 1.00 0.24 O ATOM 506 CB ALA A 32 0.456 -6.303 5.888 1.00 0.21 C ATOM 0 H ALA A 32 0.512 -8.183 4.294 1.00 0.18 H new ATOM 0 HA ALA A 32 -0.276 -8.010 6.962 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.263 -5.599 6.697 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.491 -6.642 5.941 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.284 -5.811 4.931 1.00 0.21 H new ATOM 512 N LEU A 33 -2.511 -6.733 4.887 1.00 0.15 N ATOM 513 CA LEU A 33 -3.914 -6.312 4.803 1.00 0.15 C ATOM 514 C LEU A 33 -4.870 -7.486 5.099 1.00 0.17 C ATOM 515 O LEU A 33 -5.964 -7.281 5.624 1.00 0.21 O ATOM 516 CB LEU A 33 -4.221 -5.682 3.434 1.00 0.21 C ATOM 517 CG LEU A 33 -3.430 -4.401 3.124 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.370 -4.138 1.624 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.038 -3.205 3.852 1.00 0.37 C ATOM 0 H LEU A 33 -2.026 -6.772 3.990 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.077 -5.552 5.567 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -4.014 -6.417 2.656 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.286 -5.456 3.384 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.410 -4.544 3.481 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -2.804 -3.225 1.437 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -2.882 -4.976 1.127 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.381 -4.024 1.234 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.464 -2.308 3.620 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.070 -3.069 3.530 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.014 -3.383 4.927 1.00 0.37 H new ATOM 531 N GLN A 34 -4.431 -8.726 4.838 1.00 0.20 N ATOM 532 CA GLN A 34 -5.250 -9.905 5.165 1.00 0.26 C ATOM 533 C GLN A 34 -5.409 -10.044 6.686 1.00 0.29 C ATOM 534 O GLN A 34 -6.488 -10.386 7.176 1.00 0.38 O ATOM 535 CB GLN A 34 -4.657 -11.184 4.551 1.00 0.29 C ATOM 536 CG GLN A 34 -4.766 -11.227 3.027 1.00 0.33 C ATOM 537 CD GLN A 34 -3.891 -12.295 2.390 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.092 -12.946 3.062 1.00 1.12 O ATOM 539 NE2 GLN A 34 -4.030 -12.477 1.082 1.00 0.58 N ATOM 0 H GLN A 34 -3.530 -8.938 4.409 1.00 0.20 H new ATOM 0 HA GLN A 34 -6.239 -9.762 4.730 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.608 -11.264 4.836 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -5.168 -12.051 4.970 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.805 -11.405 2.749 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.491 -10.253 2.623 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -4.703 -11.918 0.558 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.464 -13.176 0.601 1.00 0.58 H new ATOM 548 N GLU A 35 -4.360 -9.669 7.429 1.00 0.28 N ATOM 549 CA GLU A 35 -4.413 -9.646 8.893 1.00 0.34 C ATOM 550 C GLU A 35 -5.320 -8.505 9.386 1.00 0.34 C ATOM 551 O GLU A 35 -6.035 -8.656 10.379 1.00 0.45 O ATOM 552 CB GLU A 35 -3.010 -9.469 9.493 1.00 0.37 C ATOM 553 CG GLU A 35 -1.983 -10.485 9.004 1.00 0.65 C ATOM 554 CD GLU A 35 -0.672 -10.414 9.762 1.00 1.20 C ATOM 555 OE1 GLU A 35 -0.482 -9.456 10.537 1.00 1.78 O ATOM 556 OE2 GLU A 35 0.165 -11.319 9.591 1.00 1.94 O ATOM 0 H GLU A 35 -3.464 -9.377 7.038 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.822 -10.602 9.221 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.652 -8.467 9.259 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -3.081 -9.536 10.579 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.398 -11.488 9.100 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.793 -10.319 7.944 1.00 0.65 H new ATOM 563 N GLN A 36 -5.279 -7.366 8.678 1.00 0.26 N ATOM 564 CA GLN A 36 -6.085 -6.183 9.026 1.00 0.28 C ATOM 565 C GLN A 36 -7.586 -6.488 8.962 1.00 0.30 C ATOM 566 O GLN A 36 -8.290 -6.398 9.971 1.00 0.39 O ATOM 567 CB GLN A 36 -5.744 -5.016 8.086 1.00 0.26 C ATOM 568 CG GLN A 36 -4.405 -4.349 8.394 1.00 0.31 C ATOM 569 CD GLN A 36 -4.527 -3.212 9.398 1.00 0.49 C ATOM 570 OE1 GLN A 36 -5.190 -3.348 10.426 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.906 -2.082 9.097 1.00 0.65 N ATOM 0 H GLN A 36 -4.691 -7.238 7.854 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.843 -5.903 10.051 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.730 -5.381 7.059 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.535 -4.268 8.148 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.713 -5.097 8.782 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.974 -3.966 7.469 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -3.366 -2.011 8.234 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.967 -1.283 9.728 1.00 0.65 H new ATOM 580 N GLY A 37 -8.065 -6.860 7.778 1.00 0.28 N ATOM 581 CA GLY A 37 -9.474 -7.188 7.609 1.00 0.33 C ATOM 582 C GLY A 37 -9.917 -7.198 6.155 1.00 0.34 C ATOM 583 O GLY A 37 -11.065 -6.868 5.856 1.00 0.46 O ATOM 0 H GLY A 37 -7.503 -6.941 6.930 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.667 -8.167 8.048 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -10.077 -6.467 8.161 1.00 0.33 H new ATOM 587 N PHE A 38 -9.010 -7.582 5.248 1.00 0.30 N ATOM 588 CA PHE A 38 -9.306 -7.622 3.807 1.00 0.34 C ATOM 589 C PHE A 38 -8.998 -9.007 3.235 1.00 0.45 C ATOM 590 O PHE A 38 -7.839 -9.401 3.121 1.00 0.83 O ATOM 591 CB PHE A 38 -8.506 -6.538 3.079 1.00 0.31 C ATOM 592 CG PHE A 38 -8.613 -5.185 3.733 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.704 -4.370 3.489 1.00 1.19 C ATOM 594 CD2 PHE A 38 -7.656 -4.758 4.643 1.00 1.24 C ATOM 595 CE1 PHE A 38 -9.817 -3.142 4.109 1.00 1.19 C ATOM 596 CE2 PHE A 38 -7.763 -3.531 5.260 1.00 1.26 C ATOM 597 CZ PHE A 38 -8.842 -2.724 4.993 1.00 0.29 C ATOM 0 H PHE A 38 -8.061 -7.871 5.486 1.00 0.30 H new ATOM 0 HA PHE A 38 -10.368 -7.426 3.658 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -7.458 -6.834 3.039 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -8.856 -6.466 2.049 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.475 -4.698 2.807 1.00 1.19 H new ATOM 0 HD2 PHE A 38 -6.815 -5.397 4.871 1.00 1.24 H new ATOM 0 HE1 PHE A 38 -10.667 -2.509 3.903 1.00 1.19 H new ATOM 0 HE2 PHE A 38 -7.001 -3.204 5.952 1.00 1.26 H new ATOM 0 HZ PHE A 38 -8.928 -1.761 5.475 1.00 0.29 H new ATOM 607 N ASP A 39 -10.055 -9.744 2.892 1.00 0.46 N ATOM 608 CA ASP A 39 -9.929 -11.125 2.400 1.00 0.58 C ATOM 609 C ASP A 39 -9.712 -11.207 0.892 1.00 0.69 C ATOM 610 O ASP A 39 -8.912 -12.014 0.411 1.00 1.55 O ATOM 611 CB ASP A 39 -11.164 -11.946 2.802 1.00 0.72 C ATOM 612 CG ASP A 39 -10.991 -13.437 2.566 1.00 1.53 C ATOM 613 OD1 ASP A 39 -9.986 -14.000 3.037 1.00 2.24 O ATOM 614 OD2 ASP A 39 -11.852 -14.040 1.899 1.00 2.21 O ATOM 0 H ASP A 39 -11.017 -9.408 2.945 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.038 -11.543 2.868 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.380 -11.774 3.856 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -12.027 -11.593 2.238 1.00 0.72 H new ATOM 619 N ASN A 40 -10.455 -10.402 0.163 1.00 0.95 N ATOM 620 CA ASN A 40 -10.413 -10.387 -1.310 1.00 1.07 C ATOM 621 C ASN A 40 -9.203 -9.600 -1.838 1.00 0.91 C ATOM 622 O ASN A 40 -9.326 -8.788 -2.759 1.00 1.18 O ATOM 623 CB ASN A 40 -11.729 -9.805 -1.878 1.00 1.35 C ATOM 624 CG ASN A 40 -12.074 -10.368 -3.249 1.00 1.76 C ATOM 625 OD1 ASN A 40 -12.029 -11.581 -3.460 1.00 2.30 O ATOM 626 ND2 ASN A 40 -12.433 -9.499 -4.182 1.00 2.30 N ATOM 0 H ASN A 40 -11.112 -9.732 0.563 1.00 0.95 H new ATOM 0 HA ASN A 40 -10.305 -11.417 -1.649 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.544 -10.017 -1.186 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.643 -8.721 -1.946 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -12.685 -9.827 -5.115 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -12.458 -8.502 -3.968 1.00 2.30 H new ATOM 633 N ILE A 41 -8.037 -9.855 -1.243 1.00 0.58 N ATOM 634 CA ILE A 41 -6.789 -9.187 -1.620 1.00 0.44 C ATOM 635 C ILE A 41 -5.807 -10.197 -2.218 1.00 0.39 C ATOM 636 O ILE A 41 -5.675 -11.325 -1.732 1.00 0.62 O ATOM 637 CB ILE A 41 -6.161 -8.445 -0.396 1.00 0.40 C ATOM 638 CG1 ILE A 41 -6.609 -6.980 -0.379 1.00 0.60 C ATOM 639 CG2 ILE A 41 -4.636 -8.506 -0.389 1.00 0.39 C ATOM 640 CD1 ILE A 41 -8.102 -6.795 -0.507 1.00 1.68 C ATOM 0 H ILE A 41 -7.930 -10.530 -0.486 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.013 -8.438 -2.379 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.516 -8.959 0.497 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -6.274 -6.519 0.550 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -6.116 -6.450 -1.194 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.255 -7.975 0.483 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.314 -9.546 -0.349 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.249 -8.041 -1.295 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -8.340 -5.731 -0.487 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -8.442 -7.225 -1.449 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -8.603 -7.295 0.322 1.00 1.68 H new ATOM 652 N ASN A 42 -5.133 -9.771 -3.280 1.00 0.33 N ATOM 653 CA ASN A 42 -4.150 -10.605 -3.990 1.00 0.31 C ATOM 654 C ASN A 42 -2.999 -9.742 -4.528 1.00 0.24 C ATOM 655 O ASN A 42 -3.047 -8.508 -4.452 1.00 0.25 O ATOM 656 CB ASN A 42 -4.826 -11.400 -5.136 1.00 0.40 C ATOM 657 CG ASN A 42 -5.757 -10.557 -6.001 1.00 0.48 C ATOM 658 OD1 ASN A 42 -5.338 -9.566 -6.592 1.00 0.66 O ATOM 659 ND2 ASN A 42 -7.032 -10.925 -6.056 1.00 0.91 N ATOM 0 H ASN A 42 -5.247 -8.839 -3.679 1.00 0.33 H new ATOM 0 HA ASN A 42 -3.736 -11.323 -3.282 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.053 -11.837 -5.768 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.392 -12.227 -4.708 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.698 -10.378 -6.602 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -7.346 -11.755 -5.552 1.00 0.91 H new ATOM 666 N GLN A 43 -1.965 -10.396 -5.076 1.00 0.24 N ATOM 667 CA GLN A 43 -0.773 -9.698 -5.596 1.00 0.26 C ATOM 668 C GLN A 43 -1.114 -8.702 -6.715 1.00 0.22 C ATOM 669 O GLN A 43 -0.548 -7.609 -6.769 1.00 0.24 O ATOM 670 CB GLN A 43 0.276 -10.711 -6.093 1.00 0.37 C ATOM 671 CG GLN A 43 1.661 -10.098 -6.308 1.00 0.56 C ATOM 672 CD GLN A 43 2.796 -11.107 -6.198 1.00 0.88 C ATOM 673 OE1 GLN A 43 2.643 -12.179 -5.610 1.00 1.66 O ATOM 674 NE2 GLN A 43 3.946 -10.763 -6.761 1.00 1.43 N ATOM 0 H GLN A 43 -1.927 -11.411 -5.172 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.359 -9.125 -4.766 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.355 -11.524 -5.371 1.00 0.37 H new ATOM 0 HB3 GLN A 43 -0.068 -11.149 -7.030 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.694 -9.632 -7.293 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.817 -9.306 -5.575 1.00 0.56 H new ATOM 0 HE21 GLN A 43 4.032 -9.866 -7.239 1.00 1.43 H new ATOM 0 HE22 GLN A 43 4.745 -11.395 -6.716 1.00 1.43 H new ATOM 683 N SER A 44 -2.044 -9.081 -7.596 1.00 0.25 N ATOM 684 CA SER A 44 -2.478 -8.215 -8.703 1.00 0.29 C ATOM 685 C SER A 44 -3.111 -6.925 -8.169 1.00 0.28 C ATOM 686 O SER A 44 -2.712 -5.825 -8.549 1.00 0.34 O ATOM 687 CB SER A 44 -3.467 -8.958 -9.627 1.00 0.36 C ATOM 688 OG SER A 44 -4.127 -10.037 -8.974 1.00 0.83 O ATOM 0 H SER A 44 -2.514 -9.986 -7.566 1.00 0.25 H new ATOM 0 HA SER A 44 -1.597 -7.950 -9.287 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.212 -8.253 -9.997 1.00 0.36 H new ATOM 0 HB3 SER A 44 -2.930 -9.339 -10.496 1.00 0.36 H new ATOM 0 HG SER A 44 -4.646 -9.693 -8.217 1.00 0.83 H new ATOM 694 N LYS A 45 -4.039 -7.080 -7.226 1.00 0.27 N ATOM 695 CA LYS A 45 -4.712 -5.942 -6.569 1.00 0.30 C ATOM 696 C LYS A 45 -3.696 -5.001 -5.885 1.00 0.22 C ATOM 697 O LYS A 45 -3.853 -3.784 -5.905 1.00 0.26 O ATOM 698 CB LYS A 45 -5.737 -6.455 -5.529 1.00 0.39 C ATOM 699 CG LYS A 45 -7.092 -5.748 -5.560 1.00 0.64 C ATOM 700 CD LYS A 45 -8.248 -6.745 -5.608 1.00 1.44 C ATOM 701 CE LYS A 45 -9.511 -6.180 -4.971 1.00 1.92 C ATOM 702 NZ LYS A 45 -9.871 -4.855 -5.539 1.00 2.16 N ATOM 0 H LYS A 45 -4.350 -7.992 -6.891 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.232 -5.374 -7.341 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -5.896 -7.521 -5.692 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.308 -6.345 -4.533 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.193 -5.116 -4.678 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -7.141 -5.092 -6.429 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -8.453 -7.014 -6.644 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -7.959 -7.661 -5.092 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -10.336 -6.876 -5.121 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.365 -6.086 -3.895 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -10.832 -4.597 -5.236 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -9.197 -4.138 -5.202 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -9.837 -4.902 -6.577 1.00 2.16 H new ATOM 716 N VAL A 46 -2.658 -5.589 -5.288 1.00 0.17 N ATOM 717 CA VAL A 46 -1.593 -4.838 -4.604 1.00 0.15 C ATOM 718 C VAL A 46 -0.687 -4.116 -5.615 1.00 0.15 C ATOM 719 O VAL A 46 -0.343 -2.950 -5.417 1.00 0.20 O ATOM 720 CB VAL A 46 -0.794 -5.785 -3.670 1.00 0.18 C ATOM 721 CG1 VAL A 46 0.500 -5.162 -3.165 1.00 0.23 C ATOM 722 CG2 VAL A 46 -1.674 -6.191 -2.486 1.00 0.22 C ATOM 0 H VAL A 46 -2.528 -6.600 -5.263 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.046 -4.063 -3.985 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.515 -6.661 -4.255 1.00 0.18 H new ATOM 0 HG11 VAL A 46 1.016 -5.870 -2.517 1.00 0.23 H new ATOM 0 HG12 VAL A 46 1.139 -4.914 -4.012 1.00 0.23 H new ATOM 0 HG13 VAL A 46 0.273 -4.256 -2.604 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.115 -6.856 -1.828 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -1.973 -5.301 -1.933 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -2.562 -6.705 -2.852 1.00 0.22 H new ATOM 732 N SER A 47 -0.381 -4.780 -6.729 1.00 0.17 N ATOM 733 CA SER A 47 0.422 -4.184 -7.802 1.00 0.21 C ATOM 734 C SER A 47 -0.363 -3.096 -8.549 1.00 0.22 C ATOM 735 O SER A 47 0.202 -2.074 -8.947 1.00 0.24 O ATOM 736 CB SER A 47 0.868 -5.276 -8.785 1.00 0.29 C ATOM 737 OG SER A 47 2.003 -4.875 -9.537 1.00 1.26 O ATOM 0 H SER A 47 -0.678 -5.738 -6.915 1.00 0.17 H new ATOM 0 HA SER A 47 1.298 -3.718 -7.351 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.100 -6.188 -8.235 1.00 0.29 H new ATOM 0 HB3 SER A 47 0.048 -5.512 -9.463 1.00 0.29 H new ATOM 0 HG SER A 47 2.780 -4.804 -8.944 1.00 1.26 H new ATOM 743 N ARG A 48 -1.672 -3.314 -8.719 1.00 0.23 N ATOM 744 CA ARG A 48 -2.541 -2.341 -9.394 1.00 0.26 C ATOM 745 C ARG A 48 -2.766 -1.110 -8.511 1.00 0.20 C ATOM 746 O ARG A 48 -2.676 0.020 -8.988 1.00 0.22 O ATOM 747 CB ARG A 48 -3.873 -2.990 -9.798 1.00 0.32 C ATOM 748 CG ARG A 48 -3.743 -3.869 -11.034 1.00 0.41 C ATOM 749 CD ARG A 48 -4.984 -4.718 -11.284 1.00 1.03 C ATOM 750 NE ARG A 48 -4.678 -5.884 -12.121 1.00 1.58 N ATOM 751 CZ ARG A 48 -5.595 -6.742 -12.577 1.00 2.32 C ATOM 752 NH1 ARG A 48 -6.873 -6.582 -12.265 1.00 2.75 N ATOM 753 NH2 ARG A 48 -5.228 -7.775 -13.321 1.00 3.20 N ATOM 0 H ARG A 48 -2.153 -4.155 -8.399 1.00 0.23 H new ATOM 0 HA ARG A 48 -2.043 -2.010 -10.305 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.248 -3.589 -8.968 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.611 -2.210 -9.987 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -3.557 -3.240 -11.904 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -2.878 -4.522 -10.921 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -5.396 -5.051 -10.331 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -5.749 -4.112 -11.768 1.00 1.03 H new ATOM 0 HE ARG A 48 -3.703 -6.050 -12.371 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -7.160 -5.801 -11.675 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -7.570 -7.239 -12.615 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -4.243 -7.917 -13.547 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -5.930 -8.429 -13.668 1.00 3.20 H new ATOM 767 N MET A 49 -2.963 -1.333 -7.205 1.00 0.17 N ATOM 768 CA MET A 49 -3.101 -0.236 -6.241 1.00 0.16 C ATOM 769 C MET A 49 -1.790 0.562 -6.136 1.00 0.13 C ATOM 770 O MET A 49 -1.817 1.787 -6.045 1.00 0.14 O ATOM 771 CB MET A 49 -3.526 -0.767 -4.876 1.00 0.18 C ATOM 772 CG MET A 49 -5.019 -1.071 -4.764 1.00 0.27 C ATOM 773 SD MET A 49 -5.992 -0.676 -6.241 1.00 1.49 S ATOM 774 CE MET A 49 -6.448 -2.310 -6.819 1.00 2.00 C ATOM 0 H MET A 49 -3.030 -2.264 -6.793 1.00 0.17 H new ATOM 0 HA MET A 49 -3.880 0.438 -6.598 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.964 -1.675 -4.660 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.256 -0.036 -4.113 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.143 -2.130 -4.538 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.426 -0.515 -3.919 1.00 0.27 H new ATOM 0 HE1 MET A 49 -7.311 -2.234 -7.480 1.00 2.00 H new ATOM 0 HE2 MET A 49 -5.612 -2.750 -7.363 1.00 2.00 H new ATOM 0 HE3 MET A 49 -6.699 -2.941 -5.966 1.00 2.00 H new ATOM 784 N LEU A 50 -0.644 -0.135 -6.227 1.00 0.13 N ATOM 785 CA LEU A 50 0.677 0.516 -6.219 1.00 0.14 C ATOM 786 C LEU A 50 0.813 1.504 -7.390 1.00 0.17 C ATOM 787 O LEU A 50 1.154 2.674 -7.195 1.00 0.21 O ATOM 788 CB LEU A 50 1.812 -0.538 -6.275 1.00 0.18 C ATOM 789 CG LEU A 50 2.261 -1.081 -4.912 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.870 -2.472 -5.046 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.247 -0.136 -4.244 1.00 0.32 C ATOM 0 H LEU A 50 -0.607 -1.151 -6.307 1.00 0.13 H new ATOM 0 HA LEU A 50 0.766 1.073 -5.286 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.481 -1.374 -6.891 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.674 -0.096 -6.775 1.00 0.18 H new ATOM 0 HG LEU A 50 1.375 -1.155 -4.282 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.179 -2.830 -4.064 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.130 -3.154 -5.465 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.737 -2.428 -5.705 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.548 -0.546 -3.280 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.125 -0.019 -4.879 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.775 0.835 -4.094 1.00 0.32 H new ATOM 803 N THR A 51 0.483 1.036 -8.594 1.00 0.19 N ATOM 804 CA THR A 51 0.544 1.866 -9.802 1.00 0.23 C ATOM 805 C THR A 51 -0.565 2.942 -9.804 1.00 0.24 C ATOM 806 O THR A 51 -0.333 4.081 -10.212 1.00 0.32 O ATOM 807 CB THR A 51 0.435 0.977 -11.060 1.00 0.28 C ATOM 808 OG1 THR A 51 1.122 -0.258 -10.876 1.00 0.35 O ATOM 809 CG2 THR A 51 0.994 1.633 -12.310 1.00 0.34 C ATOM 0 H THR A 51 0.168 0.080 -8.761 1.00 0.19 H new ATOM 0 HA THR A 51 1.505 2.381 -9.811 1.00 0.23 H new ATOM 0 HB THR A 51 -0.634 0.813 -11.200 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.596 -0.841 -10.290 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.886 0.955 -13.156 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.449 2.555 -12.512 1.00 0.34 H new ATOM 0 HG23 THR A 51 2.049 1.861 -12.160 1.00 0.34 H new ATOM 817 N LYS A 52 -1.751 2.573 -9.306 1.00 0.20 N ATOM 818 CA LYS A 52 -2.903 3.483 -9.226 1.00 0.22 C ATOM 819 C LYS A 52 -2.628 4.654 -8.276 1.00 0.24 C ATOM 820 O LYS A 52 -2.753 5.817 -8.661 1.00 0.32 O ATOM 821 CB LYS A 52 -4.150 2.701 -8.767 1.00 0.22 C ATOM 822 CG LYS A 52 -5.415 3.546 -8.636 1.00 0.32 C ATOM 823 CD LYS A 52 -5.796 3.775 -7.173 1.00 0.46 C ATOM 824 CE LYS A 52 -7.095 4.566 -7.039 1.00 0.74 C ATOM 825 NZ LYS A 52 -8.224 3.927 -7.772 1.00 1.23 N ATOM 0 H LYS A 52 -1.940 1.637 -8.947 1.00 0.20 H new ATOM 0 HA LYS A 52 -3.080 3.899 -10.218 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.339 1.895 -9.476 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.938 2.236 -7.804 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.262 4.507 -9.127 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.238 3.051 -9.153 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -5.903 2.813 -6.671 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.992 4.310 -6.668 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -7.355 4.658 -5.984 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -6.943 5.576 -7.419 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -9.123 4.342 -7.454 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -8.110 4.088 -8.793 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -8.228 2.905 -7.581 1.00 1.23 H new ATOM 839 N PHE A 53 -2.227 4.339 -7.044 1.00 0.23 N ATOM 840 CA PHE A 53 -1.923 5.357 -6.031 1.00 0.27 C ATOM 841 C PHE A 53 -0.603 6.087 -6.326 1.00 0.31 C ATOM 842 O PHE A 53 -0.377 7.193 -5.832 1.00 0.49 O ATOM 843 CB PHE A 53 -1.889 4.712 -4.634 1.00 0.25 C ATOM 844 CG PHE A 53 -3.250 4.288 -4.144 1.00 0.27 C ATOM 845 CD1 PHE A 53 -4.297 5.197 -4.079 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.490 2.974 -3.771 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.548 4.802 -3.644 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.736 2.578 -3.336 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.766 3.489 -3.273 1.00 0.37 C ATOM 0 H PHE A 53 -2.104 3.380 -6.719 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.714 6.106 -6.061 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.231 3.843 -4.658 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.458 5.419 -3.925 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -4.132 6.224 -4.371 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.689 2.251 -3.822 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -6.354 5.519 -3.594 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.905 1.552 -3.044 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.743 3.178 -2.934 1.00 0.37 H new ATOM 859 N GLY A 54 0.252 5.477 -7.156 1.00 0.27 N ATOM 860 CA GLY A 54 1.519 6.095 -7.534 1.00 0.32 C ATOM 861 C GLY A 54 2.597 5.947 -6.477 1.00 0.28 C ATOM 862 O GLY A 54 3.128 6.941 -5.980 1.00 0.32 O ATOM 0 H GLY A 54 0.087 4.561 -7.574 1.00 0.27 H new ATOM 0 HA2 GLY A 54 1.869 5.650 -8.465 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.355 7.155 -7.730 1.00 0.32 H new ATOM 866 N ALA A 55 2.907 4.703 -6.123 1.00 0.25 N ATOM 867 CA ALA A 55 3.935 4.408 -5.122 1.00 0.24 C ATOM 868 C ALA A 55 5.343 4.488 -5.722 1.00 0.25 C ATOM 869 O ALA A 55 5.542 4.213 -6.907 1.00 0.43 O ATOM 870 CB ALA A 55 3.694 3.032 -4.518 1.00 0.30 C ATOM 0 H ALA A 55 2.459 3.875 -6.516 1.00 0.25 H new ATOM 0 HA ALA A 55 3.867 5.161 -4.337 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.463 2.821 -3.775 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.714 3.010 -4.042 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.732 2.278 -5.304 1.00 0.30 H new ATOM 876 N VAL A 56 6.312 4.844 -4.884 1.00 0.22 N ATOM 877 CA VAL A 56 7.719 4.929 -5.287 1.00 0.26 C ATOM 878 C VAL A 56 8.580 4.072 -4.354 1.00 0.26 C ATOM 879 O VAL A 56 8.149 3.714 -3.257 1.00 0.39 O ATOM 880 CB VAL A 56 8.221 6.398 -5.284 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.331 7.270 -6.160 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.287 6.969 -3.871 1.00 0.44 C ATOM 0 H VAL A 56 6.148 5.082 -3.906 1.00 0.22 H new ATOM 0 HA VAL A 56 7.804 4.551 -6.306 1.00 0.26 H new ATOM 0 HB VAL A 56 9.232 6.397 -5.692 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.699 8.296 -6.145 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.346 6.894 -7.183 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.310 7.245 -5.780 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.643 7.999 -3.911 1.00 0.44 H new ATOM 0 HG22 VAL A 56 7.294 6.945 -3.422 1.00 0.44 H new ATOM 0 HG23 VAL A 56 8.972 6.372 -3.269 1.00 0.44 H new ATOM 892 N ARG A 57 9.779 3.707 -4.809 1.00 0.39 N ATOM 893 CA ARG A 57 10.694 2.885 -4.012 1.00 0.41 C ATOM 894 C ARG A 57 11.923 3.701 -3.607 1.00 0.46 C ATOM 895 O ARG A 57 12.532 4.368 -4.445 1.00 0.58 O ATOM 896 CB ARG A 57 11.116 1.630 -4.796 1.00 0.48 C ATOM 897 CG ARG A 57 10.007 1.043 -5.671 1.00 0.65 C ATOM 898 CD ARG A 57 10.159 -0.465 -5.882 1.00 0.87 C ATOM 899 NE ARG A 57 11.536 -0.931 -5.723 1.00 0.83 N ATOM 900 CZ ARG A 57 12.481 -0.845 -6.660 1.00 1.10 C ATOM 901 NH1 ARG A 57 12.219 -0.281 -7.832 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.693 -1.294 -6.401 1.00 1.34 N ATOM 0 H ARG A 57 10.141 3.967 -5.726 1.00 0.39 H new ATOM 0 HA ARG A 57 10.175 2.566 -3.108 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.970 1.878 -5.427 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.450 0.869 -4.091 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.040 1.246 -5.210 1.00 0.65 H new ATOM 0 HG3 ARG A 57 10.010 1.544 -6.639 1.00 0.65 H new ATOM 0 HD2 ARG A 57 9.520 -0.991 -5.173 1.00 0.87 H new ATOM 0 HD3 ARG A 57 9.807 -0.723 -6.881 1.00 0.87 H new ATOM 0 HE ARG A 57 11.792 -1.353 -4.830 1.00 0.83 H new ATOM 0 HH11 ARG A 57 11.289 0.091 -8.022 1.00 1.87 H new ATOM 0 HH12 ARG A 57 12.948 -0.220 -8.543 1.00 1.87 H new ATOM 0 HH21 ARG A 57 13.902 -1.703 -5.490 1.00 1.34 H new ATOM 0 HH22 ARG A 57 14.422 -1.232 -7.111 1.00 1.34 H new ATOM 916 N THR A 58 12.273 3.663 -2.319 1.00 0.44 N ATOM 917 CA THR A 58 13.429 4.420 -1.816 1.00 0.54 C ATOM 918 C THR A 58 13.934 3.849 -0.484 1.00 0.50 C ATOM 919 O THR A 58 13.223 3.110 0.200 1.00 0.44 O ATOM 920 CB THR A 58 13.066 5.917 -1.675 1.00 0.69 C ATOM 921 OG1 THR A 58 14.231 6.730 -1.748 1.00 1.32 O ATOM 922 CG2 THR A 58 12.328 6.260 -0.392 1.00 1.17 C ATOM 0 H THR A 58 11.780 3.122 -1.609 1.00 0.44 H new ATOM 0 HA THR A 58 14.239 4.325 -2.539 1.00 0.54 H new ATOM 0 HB THR A 58 12.392 6.119 -2.508 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.978 7.673 -1.658 1.00 1.32 H new ATOM 0 HG21 THR A 58 12.111 7.328 -0.371 1.00 1.17 H new ATOM 0 HG22 THR A 58 11.394 5.699 -0.348 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.948 5.999 0.465 1.00 1.17 H new ATOM 930 N ARG A 59 15.174 4.202 -0.128 1.00 0.59 N ATOM 931 CA ARG A 59 15.802 3.738 1.106 1.00 0.63 C ATOM 932 C ARG A 59 15.191 4.422 2.335 1.00 0.69 C ATOM 933 O ARG A 59 15.181 5.653 2.427 1.00 0.83 O ATOM 934 CB ARG A 59 17.314 4.015 1.050 1.00 0.78 C ATOM 935 CG ARG A 59 18.134 2.873 0.456 1.00 1.38 C ATOM 936 CD ARG A 59 19.588 2.941 0.905 1.00 1.32 C ATOM 937 NE ARG A 59 20.241 4.182 0.480 1.00 1.45 N ATOM 938 CZ ARG A 59 20.924 4.329 -0.663 1.00 1.72 C ATOM 939 NH1 ARG A 59 21.050 3.317 -1.513 1.00 2.35 N ATOM 940 NH2 ARG A 59 21.485 5.494 -0.953 1.00 2.08 N ATOM 0 H ARG A 59 15.766 4.816 -0.688 1.00 0.59 H new ATOM 0 HA ARG A 59 15.627 2.666 1.197 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.486 4.916 0.462 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.673 4.220 2.059 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.703 1.918 0.757 1.00 1.38 H new ATOM 0 HG3 ARG A 59 18.085 2.916 -0.632 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.635 2.861 1.991 1.00 1.32 H new ATOM 0 HD3 ARG A 59 20.132 2.088 0.499 1.00 1.32 H new ATOM 0 HE ARG A 59 20.171 4.991 1.098 1.00 1.45 H new ATOM 0 HH11 ARG A 59 20.624 2.415 -1.299 1.00 2.35 H new ATOM 0 HH12 ARG A 59 21.572 3.441 -2.380 1.00 2.35 H new ATOM 0 HH21 ARG A 59 21.397 6.278 -0.306 1.00 2.08 H new ATOM 0 HH22 ARG A 59 22.005 5.607 -1.823 1.00 2.08 H new ATOM 954 N ASN A 60 14.718 3.613 3.284 1.00 0.68 N ATOM 955 CA ASN A 60 14.120 4.124 4.531 1.00 0.81 C ATOM 956 C ASN A 60 15.192 4.392 5.598 1.00 0.95 C ATOM 957 O ASN A 60 16.388 4.463 5.293 1.00 1.04 O ATOM 958 CB ASN A 60 13.035 3.152 5.060 1.00 0.82 C ATOM 959 CG ASN A 60 13.541 1.742 5.363 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.745 1.500 5.454 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.617 0.808 5.546 1.00 0.83 N ATOM 0 H ASN A 60 14.735 2.595 3.218 1.00 0.68 H new ATOM 0 HA ASN A 60 13.640 5.076 4.305 1.00 0.81 H new ATOM 0 HB2 ASN A 60 12.601 3.571 5.968 1.00 0.82 H new ATOM 0 HB3 ASN A 60 12.234 3.087 4.324 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.895 -0.147 5.770 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.628 1.045 5.463 1.00 0.83 H new ATOM 968 N ALA A 61 14.753 4.519 6.855 1.00 1.04 N ATOM 969 CA ALA A 61 15.648 4.808 7.984 1.00 1.20 C ATOM 970 C ALA A 61 16.727 3.732 8.182 1.00 1.20 C ATOM 971 O ALA A 61 17.782 4.016 8.747 1.00 1.38 O ATOM 972 CB ALA A 61 14.840 4.978 9.269 1.00 1.32 C ATOM 0 H ALA A 61 13.772 4.425 7.119 1.00 1.04 H new ATOM 0 HA ALA A 61 16.164 5.738 7.745 1.00 1.20 H new ATOM 0 HB1 ALA A 61 15.515 5.192 10.098 1.00 1.32 H new ATOM 0 HB2 ALA A 61 14.138 5.803 9.151 1.00 1.32 H new ATOM 0 HB3 ALA A 61 14.290 4.060 9.477 1.00 1.32 H new ATOM 978 N LYS A 62 16.450 2.497 7.743 1.00 1.07 N ATOM 979 CA LYS A 62 17.410 1.391 7.877 1.00 1.12 C ATOM 980 C LYS A 62 18.135 1.081 6.563 1.00 1.01 C ATOM 981 O LYS A 62 18.675 -0.016 6.396 1.00 1.02 O ATOM 982 CB LYS A 62 16.710 0.124 8.377 1.00 1.21 C ATOM 983 CG LYS A 62 16.266 0.198 9.836 1.00 1.40 C ATOM 984 CD LYS A 62 15.707 -1.133 10.329 1.00 2.00 C ATOM 985 CE LYS A 62 14.179 -1.153 10.319 1.00 2.34 C ATOM 986 NZ LYS A 62 13.637 -2.537 10.289 1.00 2.62 N ATOM 0 H LYS A 62 15.572 2.238 7.293 1.00 1.07 H new ATOM 0 HA LYS A 62 18.154 1.715 8.604 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.838 -0.069 7.751 1.00 1.21 H new ATOM 0 HB3 LYS A 62 17.384 -0.724 8.255 1.00 1.21 H new ATOM 0 HG2 LYS A 62 17.112 0.489 10.459 1.00 1.40 H new ATOM 0 HG3 LYS A 62 15.508 0.973 9.946 1.00 1.40 H new ATOM 0 HD2 LYS A 62 16.084 -1.939 9.700 1.00 2.00 H new ATOM 0 HD3 LYS A 62 16.065 -1.324 11.341 1.00 2.00 H new ATOM 0 HE2 LYS A 62 13.805 -0.637 11.203 1.00 2.34 H new ATOM 0 HE3 LYS A 62 13.816 -0.603 9.451 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 12.598 -2.503 10.283 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 13.972 -3.023 9.433 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 13.961 -3.055 11.130 1.00 2.62 H new ATOM 1000 N MET A 63 18.180 2.049 5.643 1.00 0.97 N ATOM 1001 CA MET A 63 18.885 1.884 4.359 1.00 0.94 C ATOM 1002 C MET A 63 18.262 0.789 3.466 1.00 0.80 C ATOM 1003 O MET A 63 18.905 0.315 2.528 1.00 0.86 O ATOM 1004 CB MET A 63 20.380 1.566 4.591 1.00 1.12 C ATOM 1005 CG MET A 63 20.970 2.158 5.860 1.00 1.30 C ATOM 1006 SD MET A 63 22.775 2.118 5.867 1.00 2.18 S ATOM 1007 CE MET A 63 23.073 0.359 5.698 1.00 3.12 C ATOM 0 H MET A 63 17.736 2.960 5.760 1.00 0.97 H new ATOM 0 HA MET A 63 18.784 2.834 3.835 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.506 0.484 4.619 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.951 1.931 3.737 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.632 3.189 5.967 1.00 1.30 H new ATOM 0 HG3 MET A 63 20.594 1.608 6.723 1.00 1.30 H new ATOM 0 HE1 MET A 63 24.130 0.152 5.864 1.00 3.12 H new ATOM 0 HE2 MET A 63 22.477 -0.183 6.432 1.00 3.12 H new ATOM 0 HE3 MET A 63 22.793 0.037 4.695 1.00 3.12 H new ATOM 1017 N GLU A 64 17.023 0.391 3.761 1.00 0.73 N ATOM 1018 CA GLU A 64 16.335 -0.646 2.989 1.00 0.64 C ATOM 1019 C GLU A 64 15.418 -0.022 1.937 1.00 0.52 C ATOM 1020 O GLU A 64 14.555 0.793 2.268 1.00 0.49 O ATOM 1021 CB GLU A 64 15.524 -1.556 3.922 1.00 0.70 C ATOM 1022 CG GLU A 64 16.364 -2.190 5.031 1.00 0.88 C ATOM 1023 CD GLU A 64 15.756 -3.453 5.606 1.00 1.35 C ATOM 1024 OE1 GLU A 64 15.013 -4.145 4.884 1.00 2.03 O ATOM 1025 OE2 GLU A 64 16.054 -3.776 6.772 1.00 1.79 O ATOM 0 H GLU A 64 16.474 0.772 4.531 1.00 0.73 H new ATOM 0 HA GLU A 64 17.088 -1.245 2.478 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.718 -0.977 4.373 1.00 0.70 H new ATOM 0 HB3 GLU A 64 15.058 -2.346 3.333 1.00 0.70 H new ATOM 0 HG2 GLU A 64 17.355 -2.420 4.639 1.00 0.88 H new ATOM 0 HG3 GLU A 64 16.499 -1.464 5.833 1.00 0.88 H new ATOM 1032 N MET A 65 15.615 -0.404 0.669 1.00 0.52 N ATOM 1033 CA MET A 65 14.796 0.107 -0.438 1.00 0.48 C ATOM 1034 C MET A 65 13.363 -0.422 -0.331 1.00 0.43 C ATOM 1035 O MET A 65 13.081 -1.563 -0.709 1.00 0.62 O ATOM 1036 CB MET A 65 15.415 -0.286 -1.790 1.00 0.58 C ATOM 1037 CG MET A 65 16.722 0.435 -2.093 1.00 0.71 C ATOM 1038 SD MET A 65 17.229 0.267 -3.814 1.00 1.38 S ATOM 1039 CE MET A 65 16.749 1.865 -4.474 1.00 1.18 C ATOM 0 H MET A 65 16.336 -1.067 0.384 1.00 0.52 H new ATOM 0 HA MET A 65 14.768 1.195 -0.374 1.00 0.48 H new ATOM 0 HB2 MET A 65 15.592 -1.362 -1.801 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.699 -0.073 -2.584 1.00 0.58 H new ATOM 0 HG2 MET A 65 16.612 1.493 -1.853 1.00 0.71 H new ATOM 0 HG3 MET A 65 17.507 0.041 -1.448 1.00 0.71 H new ATOM 0 HE1 MET A 65 17.000 1.911 -5.534 1.00 1.18 H new ATOM 0 HE2 MET A 65 15.675 2.002 -4.350 1.00 1.18 H new ATOM 0 HE3 MET A 65 17.280 2.653 -3.940 1.00 1.18 H new ATOM 1049 N VAL A 66 12.480 0.399 0.238 1.00 0.32 N ATOM 1050 CA VAL A 66 11.089 0.020 0.468 1.00 0.28 C ATOM 1051 C VAL A 66 10.112 0.880 -0.337 1.00 0.25 C ATOM 1052 O VAL A 66 10.454 1.954 -0.837 1.00 0.30 O ATOM 1053 CB VAL A 66 10.728 0.125 1.978 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.390 -0.991 2.776 1.00 0.32 C ATOM 1055 CG2 VAL A 66 11.124 1.483 2.544 1.00 0.31 C ATOM 0 H VAL A 66 12.710 1.342 0.551 1.00 0.32 H new ATOM 0 HA VAL A 66 10.993 -1.013 0.135 1.00 0.28 H new ATOM 0 HB VAL A 66 9.647 0.019 2.066 1.00 0.29 H new ATOM 0 HG11 VAL A 66 11.122 -0.895 3.828 1.00 0.32 H new ATOM 0 HG12 VAL A 66 11.050 -1.957 2.402 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.473 -0.921 2.670 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.860 1.528 3.601 1.00 0.31 H new ATOM 0 HG22 VAL A 66 12.199 1.624 2.432 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.597 2.270 2.004 1.00 0.31 H new ATOM 1065 N TYR A 67 8.881 0.389 -0.414 1.00 0.23 N ATOM 1066 CA TYR A 67 7.768 1.085 -1.050 1.00 0.22 C ATOM 1067 C TYR A 67 7.283 2.223 -0.157 1.00 0.23 C ATOM 1068 O TYR A 67 7.095 2.038 1.047 1.00 0.36 O ATOM 1069 CB TYR A 67 6.593 0.112 -1.284 1.00 0.22 C ATOM 1070 CG TYR A 67 6.608 -0.608 -2.612 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.813 0.082 -3.800 1.00 1.16 C ATOM 1072 CD2 TYR A 67 6.344 -1.972 -2.684 1.00 1.15 C ATOM 1073 CE1 TYR A 67 6.798 -0.567 -5.016 1.00 1.13 C ATOM 1074 CE2 TYR A 67 6.326 -2.632 -3.895 1.00 1.19 C ATOM 1075 CZ TYR A 67 6.554 -1.926 -5.060 1.00 0.26 C ATOM 1076 OH TYR A 67 6.532 -2.577 -6.273 1.00 0.32 O ATOM 0 H TYR A 67 8.623 -0.520 -0.030 1.00 0.23 H new ATOM 0 HA TYR A 67 8.115 1.482 -2.004 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.593 -0.631 -0.486 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.659 0.669 -1.201 1.00 0.22 H new ATOM 0 HD1 TYR A 67 6.987 1.147 -3.770 1.00 1.16 H new ATOM 0 HD2 TYR A 67 6.150 -2.524 -1.776 1.00 1.15 H new ATOM 0 HE1 TYR A 67 6.976 -0.017 -5.928 1.00 1.13 H new ATOM 0 HE2 TYR A 67 6.135 -3.694 -3.932 1.00 1.19 H new ATOM 0 HH TYR A 67 6.348 -3.529 -6.130 1.00 0.32 H new ATOM 1086 N CYS A 68 7.040 3.373 -0.762 1.00 0.17 N ATOM 1087 CA CYS A 68 6.523 4.534 -0.048 1.00 0.17 C ATOM 1088 C CYS A 68 5.637 5.363 -0.966 1.00 0.20 C ATOM 1089 O CYS A 68 5.661 5.199 -2.190 1.00 0.27 O ATOM 1090 CB CYS A 68 7.668 5.395 0.514 1.00 0.16 C ATOM 1091 SG CYS A 68 8.958 5.815 -0.684 1.00 1.61 S ATOM 0 H CYS A 68 7.194 3.531 -1.758 1.00 0.17 H new ATOM 0 HA CYS A 68 5.927 4.179 0.792 1.00 0.17 H new ATOM 0 HB2 CYS A 68 7.248 6.318 0.913 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.126 4.866 1.350 1.00 0.16 H new ATOM 0 HG CYS A 68 8.846 5.050 -1.729 1.00 1.61 H new ATOM 1097 N LEU A 69 4.837 6.234 -0.369 1.00 0.21 N ATOM 1098 CA LEU A 69 3.928 7.091 -1.122 1.00 0.25 C ATOM 1099 C LEU A 69 4.403 8.542 -1.093 1.00 0.30 C ATOM 1100 O LEU A 69 4.709 9.066 -0.021 1.00 0.41 O ATOM 1101 CB LEU A 69 2.512 6.997 -0.533 1.00 0.36 C ATOM 1102 CG LEU A 69 1.383 7.147 -1.551 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.400 6.003 -2.559 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.047 7.204 -0.843 1.00 0.94 C ATOM 0 H LEU A 69 4.798 6.368 0.641 1.00 0.21 H new ATOM 0 HA LEU A 69 3.914 6.751 -2.158 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.405 6.035 -0.032 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.399 7.767 0.230 1.00 0.36 H new ATOM 0 HG LEU A 69 1.536 8.079 -2.095 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.586 6.134 -3.272 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.352 6.001 -3.091 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.275 5.055 -2.036 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.750 7.311 -1.579 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.104 6.286 -0.276 1.00 0.94 H new ATOM 0 HD23 LEU A 69 0.031 8.057 -0.164 1.00 0.94 H new ATOM 1116 N PRO A 70 4.415 9.237 -2.258 1.00 0.37 N ATOM 1117 CA PRO A 70 4.806 10.656 -2.326 1.00 0.51 C ATOM 1118 C PRO A 70 3.843 11.569 -1.552 1.00 0.71 C ATOM 1119 O PRO A 70 3.024 11.108 -0.748 1.00 1.00 O ATOM 1120 CB PRO A 70 4.745 10.983 -3.831 1.00 0.70 C ATOM 1121 CG PRO A 70 4.775 9.664 -4.518 1.00 0.64 C ATOM 1122 CD PRO A 70 4.070 8.709 -3.596 1.00 0.41 C ATOM 0 HA PRO A 70 5.786 10.821 -1.878 1.00 0.51 H new ATOM 0 HB2 PRO A 70 3.838 11.535 -4.078 1.00 0.70 H new ATOM 0 HB3 PRO A 70 5.588 11.604 -4.134 1.00 0.70 H new ATOM 0 HG2 PRO A 70 4.275 9.715 -5.485 1.00 0.64 H new ATOM 0 HG3 PRO A 70 5.800 9.343 -4.705 1.00 0.64 H new ATOM 0 HD2 PRO A 70 2.993 8.704 -3.764 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.418 7.685 -3.730 1.00 0.41 H new