USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=14 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 42 ASN : amide:sc= 0.226 K(o=0.26,f=-6.7!) USER MOD Set 1.2: A 44 SER OG : rot 180:sc= 0.0298 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.481 (180deg=-1.17!) USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.094 (180deg=-0.531) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= -0.0298 (180deg=-0.232) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0459 USER MOD Single : A 26 GLN : amide:sc= -0.405 K(o=-0.41,f=-1.3) USER MOD Single : A 34 GLN : amide:sc= -1.82 K(o=-1.8,f=-0.62) USER MOD Single : A 36 GLN : amide:sc=-0.00919 X(o=-0.0092,f=-0.38) USER MOD Single : A 40 ASN : amide:sc= -0.0602 X(o=-0.06,f=-0.034) USER MOD Single : A 43 GLN : amide:sc=-0.00176 X(o=-0.0018,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -79:sc= 1.05 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00189) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.27 K(o=1.3,f=-5.6!) USER MOD Single : A 62 LYS NZ :NH3+ -172:sc= -0.0039 (180deg=-0.0898) USER MOD Single : A 63 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -147:sc= 0 (180deg=-0.0835) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -31:sc= -0.782 USER MOD ----------------------------------------------------------------- ATOM 130 N GLU A 9 -11.928 1.338 2.817 1.00 0.41 N ATOM 131 CA GLU A 9 -11.096 0.987 3.976 1.00 0.38 C ATOM 132 C GLU A 9 -9.776 0.388 3.516 1.00 0.34 C ATOM 133 O GLU A 9 -8.713 0.736 4.029 1.00 0.43 O ATOM 134 CB GLU A 9 -11.836 0.009 4.898 1.00 0.42 C ATOM 135 CG GLU A 9 -12.917 0.678 5.735 1.00 0.62 C ATOM 136 CD GLU A 9 -13.304 -0.134 6.954 1.00 1.46 C ATOM 137 OE1 GLU A 9 -13.509 -1.356 6.816 1.00 2.19 O ATOM 138 OE2 GLU A 9 -13.398 0.446 8.053 1.00 2.23 O ATOM 0 HA GLU A 9 -10.889 1.897 4.539 1.00 0.38 H new ATOM 0 HB2 GLU A 9 -12.288 -0.779 4.295 1.00 0.42 H new ATOM 0 HB3 GLU A 9 -11.116 -0.471 5.561 1.00 0.42 H new ATOM 0 HG2 GLU A 9 -12.567 1.660 6.054 1.00 0.62 H new ATOM 0 HG3 GLU A 9 -13.800 0.840 5.117 1.00 0.62 H new ATOM 145 N LEU A 10 -9.852 -0.483 2.510 1.00 0.28 N ATOM 146 CA LEU A 10 -8.662 -1.090 1.912 1.00 0.29 C ATOM 147 C LEU A 10 -7.805 -0.015 1.245 1.00 0.26 C ATOM 148 O LEU A 10 -6.585 -0.105 1.252 1.00 0.30 O ATOM 149 CB LEU A 10 -9.075 -2.171 0.900 1.00 0.35 C ATOM 150 CG LEU A 10 -7.981 -2.664 -0.064 1.00 0.35 C ATOM 151 CD1 LEU A 10 -6.926 -3.465 0.689 1.00 0.60 C ATOM 152 CD2 LEU A 10 -8.593 -3.500 -1.180 1.00 1.01 C ATOM 0 H LEU A 10 -10.731 -0.786 2.090 1.00 0.28 H new ATOM 0 HA LEU A 10 -8.068 -1.563 2.694 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -9.454 -3.030 1.454 1.00 0.35 H new ATOM 0 HB3 LEU A 10 -9.903 -1.784 0.307 1.00 0.35 H new ATOM 0 HG LEU A 10 -7.497 -1.795 -0.510 1.00 0.35 H new ATOM 0 HD11 LEU A 10 -6.161 -3.805 -0.009 1.00 0.60 H new ATOM 0 HD12 LEU A 10 -6.467 -2.836 1.452 1.00 0.60 H new ATOM 0 HD13 LEU A 10 -7.394 -4.328 1.163 1.00 0.60 H new ATOM 0 HD21 LEU A 10 -7.806 -3.841 -1.853 1.00 1.01 H new ATOM 0 HD22 LEU A 10 -9.102 -4.363 -0.751 1.00 1.01 H new ATOM 0 HD23 LEU A 10 -9.309 -2.896 -1.736 1.00 1.01 H new ATOM 164 N VAL A 11 -8.461 1.025 0.722 1.00 0.26 N ATOM 165 CA VAL A 11 -7.765 2.145 0.071 1.00 0.29 C ATOM 166 C VAL A 11 -7.041 3.038 1.107 1.00 0.29 C ATOM 167 O VAL A 11 -5.846 3.301 0.956 1.00 0.37 O ATOM 168 CB VAL A 11 -8.750 2.962 -0.818 1.00 0.36 C ATOM 169 CG1 VAL A 11 -8.191 4.334 -1.196 1.00 0.43 C ATOM 170 CG2 VAL A 11 -9.106 2.171 -2.072 1.00 0.49 C ATOM 0 H VAL A 11 -9.477 1.117 0.736 1.00 0.26 H new ATOM 0 HA VAL A 11 -6.995 1.735 -0.583 1.00 0.29 H new ATOM 0 HB VAL A 11 -9.651 3.134 -0.229 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -8.915 4.864 -1.815 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -7.997 4.910 -0.291 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -7.262 4.208 -1.751 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -9.795 2.752 -2.685 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -8.200 1.964 -2.641 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -9.578 1.231 -1.787 1.00 0.49 H new ATOM 180 N LYS A 12 -7.736 3.444 2.192 1.00 0.26 N ATOM 181 CA LYS A 12 -7.095 4.237 3.275 1.00 0.30 C ATOM 182 C LYS A 12 -5.954 3.444 3.902 1.00 0.27 C ATOM 183 O LYS A 12 -4.832 3.941 4.051 1.00 0.32 O ATOM 184 CB LYS A 12 -8.105 4.616 4.384 1.00 0.38 C ATOM 185 CG LYS A 12 -8.753 5.975 4.193 1.00 1.15 C ATOM 186 CD LYS A 12 -9.769 5.924 3.069 1.00 2.01 C ATOM 187 CE LYS A 12 -9.853 7.236 2.302 1.00 2.92 C ATOM 188 NZ LYS A 12 -10.730 8.221 2.982 1.00 3.46 N ATOM 0 H LYS A 12 -8.724 3.242 2.345 1.00 0.26 H new ATOM 0 HA LYS A 12 -6.715 5.153 2.822 1.00 0.30 H new ATOM 0 HB2 LYS A 12 -8.885 3.856 4.425 1.00 0.38 H new ATOM 0 HB3 LYS A 12 -7.594 4.601 5.347 1.00 0.38 H new ATOM 0 HG2 LYS A 12 -9.240 6.286 5.117 1.00 1.15 H new ATOM 0 HG3 LYS A 12 -7.990 6.720 3.968 1.00 1.15 H new ATOM 0 HD2 LYS A 12 -9.506 5.121 2.381 1.00 2.01 H new ATOM 0 HD3 LYS A 12 -10.749 5.683 3.480 1.00 2.01 H new ATOM 0 HE2 LYS A 12 -8.853 7.656 2.191 1.00 2.92 H new ATOM 0 HE3 LYS A 12 -10.232 7.046 1.298 1.00 2.92 H new ATOM 0 HZ1 LYS A 12 -10.760 9.100 2.427 1.00 3.46 H new ATOM 0 HZ2 LYS A 12 -11.691 7.831 3.065 1.00 3.46 H new ATOM 0 HZ3 LYS A 12 -10.355 8.423 3.931 1.00 3.46 H new ATOM 202 N ALA A 13 -6.257 2.190 4.229 1.00 0.25 N ATOM 203 CA ALA A 13 -5.280 1.260 4.812 1.00 0.26 C ATOM 204 C ALA A 13 -4.057 1.082 3.899 1.00 0.22 C ATOM 205 O ALA A 13 -2.923 1.040 4.376 1.00 0.22 O ATOM 206 CB ALA A 13 -5.930 -0.091 5.095 1.00 0.30 C ATOM 0 H ALA A 13 -7.184 1.786 4.099 1.00 0.25 H new ATOM 0 HA ALA A 13 -4.936 1.690 5.752 1.00 0.26 H new ATOM 0 HB1 ALA A 13 -5.192 -0.767 5.526 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -6.754 0.041 5.796 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -6.309 -0.514 4.165 1.00 0.30 H new ATOM 212 N PHE A 14 -4.303 1.026 2.581 1.00 0.21 N ATOM 213 CA PHE A 14 -3.241 0.872 1.577 1.00 0.19 C ATOM 214 C PHE A 14 -2.202 1.997 1.678 1.00 0.17 C ATOM 215 O PHE A 14 -1.000 1.732 1.818 1.00 0.21 O ATOM 216 CB PHE A 14 -3.849 0.835 0.160 1.00 0.19 C ATOM 217 CG PHE A 14 -2.917 0.301 -0.881 1.00 0.17 C ATOM 218 CD1 PHE A 14 -2.805 -1.065 -1.095 1.00 1.16 C ATOM 219 CD2 PHE A 14 -2.158 1.164 -1.655 1.00 1.22 C ATOM 220 CE1 PHE A 14 -1.951 -1.558 -2.056 1.00 1.17 C ATOM 221 CE2 PHE A 14 -1.301 0.672 -2.619 1.00 1.21 C ATOM 222 CZ PHE A 14 -1.196 -0.688 -2.814 1.00 0.16 C ATOM 0 H PHE A 14 -5.240 1.086 2.183 1.00 0.21 H new ATOM 0 HA PHE A 14 -2.731 -0.071 1.774 1.00 0.19 H new ATOM 0 HB2 PHE A 14 -4.750 0.222 0.177 1.00 0.19 H new ATOM 0 HB3 PHE A 14 -4.154 1.843 -0.121 1.00 0.19 H new ATOM 0 HD1 PHE A 14 -3.394 -1.749 -0.502 1.00 1.16 H new ATOM 0 HD2 PHE A 14 -2.238 2.230 -1.503 1.00 1.22 H new ATOM 0 HE1 PHE A 14 -1.873 -2.623 -2.216 1.00 1.17 H new ATOM 0 HE2 PHE A 14 -0.714 1.352 -3.219 1.00 1.21 H new ATOM 0 HZ PHE A 14 -0.520 -1.074 -3.563 1.00 0.16 H new ATOM 232 N LYS A 15 -2.673 3.254 1.669 1.00 0.17 N ATOM 233 CA LYS A 15 -1.777 4.416 1.785 1.00 0.17 C ATOM 234 C LYS A 15 -0.972 4.379 3.092 1.00 0.14 C ATOM 235 O LYS A 15 0.227 4.650 3.104 1.00 0.14 O ATOM 236 CB LYS A 15 -2.551 5.735 1.715 1.00 0.25 C ATOM 237 CG LYS A 15 -3.049 6.075 0.315 1.00 0.64 C ATOM 238 CD LYS A 15 -4.573 6.054 0.254 1.00 0.58 C ATOM 239 CE LYS A 15 -5.226 7.445 0.353 1.00 0.82 C ATOM 240 NZ LYS A 15 -4.302 8.504 0.845 1.00 0.93 N ATOM 0 H LYS A 15 -3.661 3.491 1.583 1.00 0.17 H new ATOM 0 HA LYS A 15 -1.091 4.360 0.940 1.00 0.17 H new ATOM 0 HB2 LYS A 15 -3.403 5.683 2.392 1.00 0.25 H new ATOM 0 HB3 LYS A 15 -1.910 6.542 2.070 1.00 0.25 H new ATOM 0 HG2 LYS A 15 -2.684 7.060 0.025 1.00 0.64 H new ATOM 0 HG3 LYS A 15 -2.643 5.361 -0.402 1.00 0.64 H new ATOM 0 HD2 LYS A 15 -4.882 5.585 -0.680 1.00 0.58 H new ATOM 0 HD3 LYS A 15 -4.950 5.429 1.064 1.00 0.58 H new ATOM 0 HE2 LYS A 15 -5.603 7.731 -0.629 1.00 0.82 H new ATOM 0 HE3 LYS A 15 -6.086 7.387 1.020 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -4.855 9.321 1.176 1.00 0.93 H new ATOM 0 HZ2 LYS A 15 -3.733 8.130 1.631 1.00 0.93 H new ATOM 0 HZ3 LYS A 15 -3.673 8.802 0.073 1.00 0.93 H new ATOM 254 N ALA A 16 -1.666 4.061 4.191 1.00 0.15 N ATOM 255 CA ALA A 16 -1.061 4.017 5.528 1.00 0.16 C ATOM 256 C ALA A 16 0.105 3.025 5.614 1.00 0.15 C ATOM 257 O ALA A 16 1.170 3.367 6.121 1.00 0.18 O ATOM 258 CB ALA A 16 -2.119 3.682 6.580 1.00 0.20 C ATOM 0 H ALA A 16 -2.659 3.828 4.179 1.00 0.15 H new ATOM 0 HA ALA A 16 -0.654 5.009 5.726 1.00 0.16 H new ATOM 0 HB1 ALA A 16 -1.655 3.653 7.566 1.00 0.20 H new ATOM 0 HB2 ALA A 16 -2.898 4.444 6.568 1.00 0.20 H new ATOM 0 HB3 ALA A 16 -2.559 2.710 6.357 1.00 0.20 H new ATOM 264 N LEU A 17 -0.106 1.797 5.111 1.00 0.15 N ATOM 265 CA LEU A 17 0.930 0.747 5.123 1.00 0.17 C ATOM 266 C LEU A 17 2.188 1.191 4.376 1.00 0.15 C ATOM 267 O LEU A 17 3.307 0.983 4.847 1.00 0.19 O ATOM 268 CB LEU A 17 0.389 -0.548 4.497 1.00 0.21 C ATOM 269 CG LEU A 17 -0.716 -1.254 5.291 1.00 0.25 C ATOM 270 CD1 LEU A 17 -1.043 -2.604 4.668 1.00 0.27 C ATOM 271 CD2 LEU A 17 -0.327 -1.423 6.753 1.00 0.33 C ATOM 0 H LEU A 17 -0.988 1.505 4.689 1.00 0.15 H new ATOM 0 HA LEU A 17 1.197 0.563 6.164 1.00 0.17 H new ATOM 0 HB2 LEU A 17 0.007 -0.318 3.502 1.00 0.21 H new ATOM 0 HB3 LEU A 17 1.219 -1.242 4.367 1.00 0.21 H new ATOM 0 HG LEU A 17 -1.606 -0.626 5.252 1.00 0.25 H new ATOM 0 HD11 LEU A 17 -1.829 -3.090 5.245 1.00 0.27 H new ATOM 0 HD12 LEU A 17 -1.383 -2.459 3.642 1.00 0.27 H new ATOM 0 HD13 LEU A 17 -0.151 -3.231 4.670 1.00 0.27 H new ATOM 0 HD21 LEU A 17 -1.132 -1.927 7.288 1.00 0.33 H new ATOM 0 HD22 LEU A 17 0.583 -2.020 6.821 1.00 0.33 H new ATOM 0 HD23 LEU A 17 -0.153 -0.444 7.199 1.00 0.33 H new ATOM 283 N LEU A 18 1.999 1.810 3.212 1.00 0.12 N ATOM 284 CA LEU A 18 3.135 2.300 2.416 1.00 0.12 C ATOM 285 C LEU A 18 3.864 3.446 3.125 1.00 0.13 C ATOM 286 O LEU A 18 5.084 3.424 3.269 1.00 0.15 O ATOM 287 CB LEU A 18 2.670 2.782 1.043 1.00 0.12 C ATOM 288 CG LEU A 18 1.909 1.756 0.200 1.00 0.13 C ATOM 289 CD1 LEU A 18 1.171 2.462 -0.923 1.00 0.22 C ATOM 290 CD2 LEU A 18 2.851 0.695 -0.358 1.00 0.15 C ATOM 0 H LEU A 18 1.083 1.985 2.798 1.00 0.12 H new ATOM 0 HA LEU A 18 3.823 1.463 2.296 1.00 0.12 H new ATOM 0 HB2 LEU A 18 2.032 3.655 1.182 1.00 0.12 H new ATOM 0 HB3 LEU A 18 3.543 3.112 0.480 1.00 0.12 H new ATOM 0 HG LEU A 18 1.185 1.250 0.839 1.00 0.13 H new ATOM 0 HD11 LEU A 18 0.630 1.728 -1.521 1.00 0.22 H new ATOM 0 HD12 LEU A 18 0.465 3.177 -0.501 1.00 0.22 H new ATOM 0 HD13 LEU A 18 1.887 2.988 -1.554 1.00 0.22 H new ATOM 0 HD21 LEU A 18 2.282 -0.020 -0.952 1.00 0.15 H new ATOM 0 HD22 LEU A 18 3.604 1.171 -0.986 1.00 0.15 H new ATOM 0 HD23 LEU A 18 3.341 0.174 0.465 1.00 0.15 H new ATOM 302 N LYS A 19 3.099 4.436 3.587 1.00 0.17 N ATOM 303 CA LYS A 19 3.660 5.622 4.244 1.00 0.21 C ATOM 304 C LYS A 19 4.310 5.315 5.613 1.00 0.24 C ATOM 305 O LYS A 19 4.713 6.237 6.327 1.00 0.32 O ATOM 306 CB LYS A 19 2.563 6.683 4.401 1.00 0.23 C ATOM 307 CG LYS A 19 2.104 7.275 3.070 1.00 0.25 C ATOM 308 CD LYS A 19 1.096 8.408 3.265 1.00 0.38 C ATOM 309 CE LYS A 19 1.772 9.717 3.669 1.00 0.80 C ATOM 310 NZ LYS A 19 2.731 10.197 2.638 1.00 1.39 N ATOM 0 H LYS A 19 2.081 4.441 3.518 1.00 0.17 H new ATOM 0 HA LYS A 19 4.461 5.995 3.605 1.00 0.21 H new ATOM 0 HB2 LYS A 19 1.707 6.239 4.908 1.00 0.23 H new ATOM 0 HB3 LYS A 19 2.931 7.485 5.040 1.00 0.23 H new ATOM 0 HG2 LYS A 19 2.969 7.649 2.522 1.00 0.25 H new ATOM 0 HG3 LYS A 19 1.655 6.491 2.460 1.00 0.25 H new ATOM 0 HD2 LYS A 19 0.538 8.559 2.341 1.00 0.38 H new ATOM 0 HD3 LYS A 19 0.374 8.122 4.030 1.00 0.38 H new ATOM 0 HE2 LYS A 19 1.012 10.479 3.838 1.00 0.80 H new ATOM 0 HE3 LYS A 19 2.297 9.576 4.614 1.00 0.80 H new ATOM 0 HZ1 LYS A 19 2.893 11.217 2.763 1.00 1.39 H new ATOM 0 HZ2 LYS A 19 3.632 9.688 2.739 1.00 1.39 H new ATOM 0 HZ3 LYS A 19 2.339 10.022 1.691 1.00 1.39 H new ATOM 324 N GLU A 20 4.412 4.028 5.971 1.00 0.26 N ATOM 325 CA GLU A 20 5.081 3.604 7.213 1.00 0.30 C ATOM 326 C GLU A 20 6.547 3.223 6.937 1.00 0.27 C ATOM 327 O GLU A 20 7.346 3.100 7.870 1.00 0.30 O ATOM 328 CB GLU A 20 4.339 2.415 7.854 1.00 0.39 C ATOM 329 CG GLU A 20 2.996 2.787 8.497 1.00 0.48 C ATOM 330 CD GLU A 20 2.956 2.559 9.997 1.00 1.05 C ATOM 331 OE1 GLU A 20 3.930 2.916 10.685 1.00 1.76 O ATOM 332 OE2 GLU A 20 1.938 2.029 10.487 1.00 1.75 O ATOM 0 H GLU A 20 4.039 3.258 5.417 1.00 0.26 H new ATOM 0 HA GLU A 20 5.062 4.443 7.909 1.00 0.30 H new ATOM 0 HB2 GLU A 20 4.167 1.655 7.092 1.00 0.39 H new ATOM 0 HB3 GLU A 20 4.981 1.966 8.612 1.00 0.39 H new ATOM 0 HG2 GLU A 20 2.783 3.836 8.292 1.00 0.48 H new ATOM 0 HG3 GLU A 20 2.204 2.203 8.028 1.00 0.48 H new ATOM 339 N GLU A 21 6.881 3.017 5.650 1.00 0.24 N ATOM 340 CA GLU A 21 8.241 2.661 5.219 1.00 0.26 C ATOM 341 C GLU A 21 8.692 1.334 5.848 1.00 0.28 C ATOM 342 O GLU A 21 9.564 1.307 6.721 1.00 0.42 O ATOM 343 CB GLU A 21 9.227 3.797 5.551 1.00 0.28 C ATOM 344 CG GLU A 21 8.749 5.182 5.111 1.00 0.33 C ATOM 345 CD GLU A 21 9.803 6.252 5.309 1.00 0.44 C ATOM 346 OE1 GLU A 21 10.476 6.228 6.357 1.00 1.19 O ATOM 347 OE2 GLU A 21 9.941 7.124 4.431 1.00 1.17 O ATOM 0 H GLU A 21 6.215 3.093 4.882 1.00 0.24 H new ATOM 0 HA GLU A 21 8.231 2.525 4.138 1.00 0.26 H new ATOM 0 HB2 GLU A 21 9.403 3.809 6.627 1.00 0.28 H new ATOM 0 HB3 GLU A 21 10.184 3.585 5.074 1.00 0.28 H new ATOM 0 HG2 GLU A 21 8.465 5.147 4.059 1.00 0.33 H new ATOM 0 HG3 GLU A 21 7.855 5.449 5.674 1.00 0.33 H new ATOM 354 N LYS A 22 8.078 0.235 5.402 1.00 0.24 N ATOM 355 CA LYS A 22 8.357 -1.101 5.949 1.00 0.27 C ATOM 356 C LYS A 22 8.392 -2.168 4.846 1.00 0.33 C ATOM 357 O LYS A 22 9.329 -2.964 4.766 1.00 0.74 O ATOM 358 CB LYS A 22 7.280 -1.459 6.994 1.00 0.37 C ATOM 359 CG LYS A 22 7.310 -2.907 7.461 1.00 0.95 C ATOM 360 CD LYS A 22 6.577 -3.082 8.783 1.00 1.24 C ATOM 361 CE LYS A 22 6.377 -4.554 9.120 1.00 1.69 C ATOM 362 NZ LYS A 22 7.608 -5.364 8.887 1.00 2.44 N ATOM 0 H LYS A 22 7.379 0.242 4.659 1.00 0.24 H new ATOM 0 HA LYS A 22 9.340 -1.080 6.419 1.00 0.27 H new ATOM 0 HB2 LYS A 22 7.402 -0.809 7.860 1.00 0.37 H new ATOM 0 HB3 LYS A 22 6.298 -1.247 6.572 1.00 0.37 H new ATOM 0 HG2 LYS A 22 6.853 -3.544 6.704 1.00 0.95 H new ATOM 0 HG3 LYS A 22 8.344 -3.234 7.571 1.00 0.95 H new ATOM 0 HD2 LYS A 22 7.142 -2.599 9.580 1.00 1.24 H new ATOM 0 HD3 LYS A 22 5.608 -2.585 8.732 1.00 1.24 H new ATOM 0 HE2 LYS A 22 6.076 -4.647 10.164 1.00 1.69 H new ATOM 0 HE3 LYS A 22 5.562 -4.954 8.517 1.00 1.69 H new ATOM 0 HZ1 LYS A 22 7.485 -6.310 9.301 1.00 2.44 H new ATOM 0 HZ2 LYS A 22 7.777 -5.453 7.865 1.00 2.44 H new ATOM 0 HZ3 LYS A 22 8.422 -4.895 9.333 1.00 2.44 H new ATOM 376 N PHE A 23 7.344 -2.194 4.024 1.00 0.25 N ATOM 377 CA PHE A 23 7.190 -3.191 2.957 1.00 0.25 C ATOM 378 C PHE A 23 7.941 -2.789 1.694 1.00 0.23 C ATOM 379 O PHE A 23 7.850 -1.648 1.254 1.00 0.30 O ATOM 380 CB PHE A 23 5.702 -3.359 2.642 1.00 0.36 C ATOM 381 CG PHE A 23 4.879 -3.588 3.885 1.00 0.34 C ATOM 382 CD1 PHE A 23 5.099 -4.712 4.670 1.00 1.25 C ATOM 383 CD2 PHE A 23 3.969 -2.640 4.325 1.00 1.22 C ATOM 384 CE1 PHE A 23 4.389 -4.911 5.837 1.00 1.27 C ATOM 385 CE2 PHE A 23 3.256 -2.837 5.491 1.00 1.21 C ATOM 386 CZ PHE A 23 3.466 -3.973 6.249 1.00 0.35 C ATOM 0 H PHE A 23 6.575 -1.525 4.076 1.00 0.25 H new ATOM 0 HA PHE A 23 7.614 -4.133 3.306 1.00 0.25 H new ATOM 0 HB2 PHE A 23 5.339 -2.470 2.127 1.00 0.36 H new ATOM 0 HB3 PHE A 23 5.569 -4.199 1.960 1.00 0.36 H new ATOM 0 HD1 PHE A 23 5.835 -5.440 4.364 1.00 1.25 H new ATOM 0 HD2 PHE A 23 3.816 -1.738 3.750 1.00 1.22 H new ATOM 0 HE1 PHE A 23 4.556 -5.800 6.427 1.00 1.27 H new ATOM 0 HE2 PHE A 23 2.533 -2.102 5.811 1.00 1.21 H new ATOM 0 HZ PHE A 23 2.909 -4.126 7.161 1.00 0.35 H new ATOM 396 N SER A 24 8.631 -3.748 1.083 1.00 0.22 N ATOM 397 CA SER A 24 9.409 -3.497 -0.136 1.00 0.27 C ATOM 398 C SER A 24 8.813 -4.189 -1.368 1.00 0.26 C ATOM 399 O SER A 24 9.196 -3.866 -2.496 1.00 0.44 O ATOM 400 CB SER A 24 10.863 -3.942 0.079 1.00 0.37 C ATOM 401 OG SER A 24 10.936 -5.247 0.630 1.00 1.04 O ATOM 0 H SER A 24 8.670 -4.713 1.411 1.00 0.22 H new ATOM 0 HA SER A 24 9.376 -2.425 -0.332 1.00 0.27 H new ATOM 0 HB2 SER A 24 11.395 -3.918 -0.872 1.00 0.37 H new ATOM 0 HB3 SER A 24 11.365 -3.238 0.743 1.00 0.37 H new ATOM 0 HG SER A 24 11.875 -5.498 0.752 1.00 1.04 H new ATOM 407 N SER A 25 7.864 -5.110 -1.161 1.00 0.21 N ATOM 408 CA SER A 25 7.247 -5.844 -2.271 1.00 0.22 C ATOM 409 C SER A 25 5.713 -5.840 -2.183 1.00 0.20 C ATOM 410 O SER A 25 5.125 -5.799 -1.087 1.00 0.24 O ATOM 411 CB SER A 25 7.781 -7.285 -2.311 1.00 0.31 C ATOM 412 OG SER A 25 7.588 -7.953 -1.072 1.00 0.43 O ATOM 0 H SER A 25 7.508 -5.363 -0.239 1.00 0.21 H new ATOM 0 HA SER A 25 7.517 -5.334 -3.196 1.00 0.22 H new ATOM 0 HB2 SER A 25 7.277 -7.837 -3.104 1.00 0.31 H new ATOM 0 HB3 SER A 25 8.843 -7.273 -2.556 1.00 0.31 H new ATOM 0 HG SER A 25 7.938 -8.866 -1.135 1.00 0.43 H new ATOM 418 N GLN A 26 5.075 -5.935 -3.361 1.00 0.22 N ATOM 419 CA GLN A 26 3.607 -5.983 -3.483 1.00 0.23 C ATOM 420 C GLN A 26 3.036 -7.238 -2.794 1.00 0.27 C ATOM 421 O GLN A 26 1.848 -7.301 -2.518 1.00 0.44 O ATOM 422 CB GLN A 26 3.185 -5.956 -4.968 1.00 0.33 C ATOM 423 CG GLN A 26 4.099 -5.145 -5.892 1.00 0.48 C ATOM 424 CD GLN A 26 5.099 -5.997 -6.661 1.00 0.76 C ATOM 425 OE1 GLN A 26 5.388 -7.131 -6.282 1.00 1.53 O ATOM 426 NE2 GLN A 26 5.636 -5.449 -7.741 1.00 0.81 N ATOM 0 H GLN A 26 5.562 -5.981 -4.256 1.00 0.22 H new ATOM 0 HA GLN A 26 3.201 -5.102 -2.985 1.00 0.23 H new ATOM 0 HB2 GLN A 26 3.141 -6.981 -5.335 1.00 0.33 H new ATOM 0 HB3 GLN A 26 2.176 -5.550 -5.035 1.00 0.33 H new ATOM 0 HG2 GLN A 26 3.485 -4.591 -6.602 1.00 0.48 H new ATOM 0 HG3 GLN A 26 4.642 -4.410 -5.298 1.00 0.48 H new ATOM 0 HE21 GLN A 26 5.369 -4.505 -8.021 1.00 0.81 H new ATOM 0 HE22 GLN A 26 6.317 -5.971 -8.293 1.00 0.81 H new ATOM 435 N GLY A 27 3.895 -8.224 -2.505 1.00 0.23 N ATOM 436 CA GLY A 27 3.464 -9.425 -1.798 1.00 0.25 C ATOM 437 C GLY A 27 3.379 -9.217 -0.289 1.00 0.23 C ATOM 438 O GLY A 27 2.399 -9.613 0.346 1.00 0.30 O ATOM 0 H GLY A 27 4.885 -8.209 -2.750 1.00 0.23 H new ATOM 0 HA2 GLY A 27 2.489 -9.734 -2.174 1.00 0.25 H new ATOM 0 HA3 GLY A 27 4.159 -10.237 -2.011 1.00 0.25 H new ATOM 442 N GLU A 28 4.388 -8.551 0.285 1.00 0.22 N ATOM 443 CA GLU A 28 4.415 -8.270 1.728 1.00 0.25 C ATOM 444 C GLU A 28 3.210 -7.425 2.161 1.00 0.20 C ATOM 445 O GLU A 28 2.590 -7.703 3.194 1.00 0.24 O ATOM 446 CB GLU A 28 5.722 -7.562 2.111 1.00 0.34 C ATOM 447 CG GLU A 28 6.954 -8.453 1.985 1.00 0.96 C ATOM 448 CD GLU A 28 8.251 -7.671 1.979 1.00 1.05 C ATOM 449 OE1 GLU A 28 8.296 -6.595 1.354 1.00 1.59 O ATOM 450 OE2 GLU A 28 9.236 -8.148 2.574 1.00 1.62 O ATOM 0 H GLU A 28 5.196 -8.196 -0.226 1.00 0.22 H new ATOM 0 HA GLU A 28 4.360 -9.225 2.251 1.00 0.25 H new ATOM 0 HB2 GLU A 28 5.851 -6.685 1.477 1.00 0.34 H new ATOM 0 HB3 GLU A 28 5.645 -7.204 3.138 1.00 0.34 H new ATOM 0 HG2 GLU A 28 6.968 -9.163 2.812 1.00 0.96 H new ATOM 0 HG3 GLU A 28 6.883 -9.035 1.066 1.00 0.96 H new ATOM 457 N ILE A 29 2.841 -6.429 1.344 1.00 0.17 N ATOM 458 CA ILE A 29 1.674 -5.580 1.654 1.00 0.15 C ATOM 459 C ILE A 29 0.347 -6.365 1.519 1.00 0.14 C ATOM 460 O ILE A 29 -0.637 -6.035 2.186 1.00 0.16 O ATOM 461 CB ILE A 29 1.665 -4.259 0.817 1.00 0.16 C ATOM 462 CG1 ILE A 29 0.254 -3.697 0.584 1.00 0.15 C ATOM 463 CG2 ILE A 29 2.398 -4.421 -0.510 1.00 0.23 C ATOM 464 CD1 ILE A 29 0.269 -2.281 0.043 1.00 0.16 C ATOM 0 H ILE A 29 3.322 -6.191 0.477 1.00 0.17 H new ATOM 0 HA ILE A 29 1.765 -5.282 2.698 1.00 0.15 H new ATOM 0 HB ILE A 29 2.203 -3.530 1.423 1.00 0.16 H new ATOM 0 HG12 ILE A 29 -0.279 -4.342 -0.114 1.00 0.15 H new ATOM 0 HG13 ILE A 29 -0.300 -3.717 1.523 1.00 0.15 H new ATOM 0 HG21 ILE A 29 2.368 -3.480 -1.060 1.00 0.23 H new ATOM 0 HG22 ILE A 29 3.435 -4.698 -0.321 1.00 0.23 H new ATOM 0 HG23 ILE A 29 1.916 -5.201 -1.099 1.00 0.23 H new ATOM 0 HD11 ILE A 29 -0.755 -1.936 -0.102 1.00 0.16 H new ATOM 0 HD12 ILE A 29 0.776 -1.626 0.752 1.00 0.16 H new ATOM 0 HD13 ILE A 29 0.797 -2.261 -0.910 1.00 0.16 H new ATOM 476 N VAL A 30 0.349 -7.461 0.736 1.00 0.14 N ATOM 477 CA VAL A 30 -0.829 -8.338 0.626 1.00 0.16 C ATOM 478 C VAL A 30 -1.074 -9.055 1.958 1.00 0.17 C ATOM 479 O VAL A 30 -2.183 -9.029 2.499 1.00 0.24 O ATOM 480 CB VAL A 30 -0.671 -9.405 -0.496 1.00 0.18 C ATOM 481 CG1 VAL A 30 -1.851 -10.370 -0.512 1.00 0.29 C ATOM 482 CG2 VAL A 30 -0.513 -8.755 -1.857 1.00 0.23 C ATOM 0 H VAL A 30 1.148 -7.757 0.175 1.00 0.14 H new ATOM 0 HA VAL A 30 -1.676 -7.701 0.371 1.00 0.16 H new ATOM 0 HB VAL A 30 0.235 -9.970 -0.276 1.00 0.18 H new ATOM 0 HG11 VAL A 30 -1.711 -11.103 -1.307 1.00 0.29 H new ATOM 0 HG12 VAL A 30 -1.915 -10.883 0.448 1.00 0.29 H new ATOM 0 HG13 VAL A 30 -2.772 -9.815 -0.689 1.00 0.29 H new ATOM 0 HG21 VAL A 30 -0.405 -9.527 -2.619 1.00 0.23 H new ATOM 0 HG22 VAL A 30 -1.393 -8.150 -2.076 1.00 0.23 H new ATOM 0 HG23 VAL A 30 0.373 -8.120 -1.856 1.00 0.23 H new ATOM 492 N ALA A 31 -0.012 -9.664 2.496 1.00 0.17 N ATOM 493 CA ALA A 31 -0.081 -10.376 3.775 1.00 0.21 C ATOM 494 C ALA A 31 -0.456 -9.435 4.932 1.00 0.21 C ATOM 495 O ALA A 31 -1.182 -9.825 5.845 1.00 0.26 O ATOM 496 CB ALA A 31 1.245 -11.073 4.065 1.00 0.25 C ATOM 0 H ALA A 31 0.911 -9.677 2.062 1.00 0.17 H new ATOM 0 HA ALA A 31 -0.868 -11.126 3.693 1.00 0.21 H new ATOM 0 HB1 ALA A 31 1.179 -11.598 5.018 1.00 0.25 H new ATOM 0 HB2 ALA A 31 1.461 -11.788 3.271 1.00 0.25 H new ATOM 0 HB3 ALA A 31 2.043 -10.332 4.113 1.00 0.25 H new ATOM 502 N ALA A 32 0.023 -8.185 4.867 1.00 0.18 N ATOM 503 CA ALA A 32 -0.270 -7.175 5.895 1.00 0.20 C ATOM 504 C ALA A 32 -1.769 -6.847 5.959 1.00 0.18 C ATOM 505 O ALA A 32 -2.364 -6.845 7.038 1.00 0.24 O ATOM 506 CB ALA A 32 0.539 -5.906 5.642 1.00 0.21 C ATOM 0 H ALA A 32 0.618 -7.848 4.110 1.00 0.18 H new ATOM 0 HA ALA A 32 0.019 -7.595 6.859 1.00 0.20 H new ATOM 0 HB1 ALA A 32 0.310 -5.169 6.412 1.00 0.21 H new ATOM 0 HB2 ALA A 32 1.603 -6.141 5.670 1.00 0.21 H new ATOM 0 HB3 ALA A 32 0.283 -5.500 4.663 1.00 0.21 H new ATOM 512 N LEU A 33 -2.381 -6.583 4.795 1.00 0.15 N ATOM 513 CA LEU A 33 -3.819 -6.270 4.733 1.00 0.15 C ATOM 514 C LEU A 33 -4.677 -7.486 5.125 1.00 0.17 C ATOM 515 O LEU A 33 -5.740 -7.331 5.721 1.00 0.21 O ATOM 516 CB LEU A 33 -4.220 -5.744 3.340 1.00 0.21 C ATOM 517 CG LEU A 33 -3.542 -4.432 2.918 1.00 0.29 C ATOM 518 CD1 LEU A 33 -3.536 -4.289 1.400 1.00 0.47 C ATOM 519 CD2 LEU A 33 -4.235 -3.239 3.573 1.00 0.37 C ATOM 0 H LEU A 33 -1.909 -6.579 3.891 1.00 0.15 H new ATOM 0 HA LEU A 33 -4.009 -5.479 5.458 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -3.988 -6.509 2.599 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -5.300 -5.599 3.321 1.00 0.21 H new ATOM 0 HG LEU A 33 -2.506 -4.456 3.257 1.00 0.29 H new ATOM 0 HD11 LEU A 33 -3.051 -3.353 1.125 1.00 0.47 H new ATOM 0 HD12 LEU A 33 -2.991 -5.123 0.958 1.00 0.47 H new ATOM 0 HD13 LEU A 33 -4.561 -4.289 1.031 1.00 0.47 H new ATOM 0 HD21 LEU A 33 -3.742 -2.317 3.264 1.00 0.37 H new ATOM 0 HD22 LEU A 33 -5.281 -3.212 3.266 1.00 0.37 H new ATOM 0 HD23 LEU A 33 -4.177 -3.335 4.657 1.00 0.37 H new ATOM 531 N GLN A 34 -4.176 -8.702 4.865 1.00 0.20 N ATOM 532 CA GLN A 34 -4.895 -9.934 5.235 1.00 0.26 C ATOM 533 C GLN A 34 -4.993 -10.113 6.767 1.00 0.29 C ATOM 534 O GLN A 34 -5.792 -10.923 7.245 1.00 0.38 O ATOM 535 CB GLN A 34 -4.219 -11.165 4.603 1.00 0.29 C ATOM 536 CG GLN A 34 -4.561 -11.359 3.128 1.00 0.33 C ATOM 537 CD GLN A 34 -3.928 -12.608 2.534 1.00 0.58 C ATOM 538 OE1 GLN A 34 -3.897 -13.664 3.166 1.00 1.12 O ATOM 539 NE2 GLN A 34 -3.431 -12.503 1.310 1.00 0.58 N ATOM 0 H GLN A 34 -3.281 -8.861 4.403 1.00 0.20 H new ATOM 0 HA GLN A 34 -5.910 -9.841 4.847 1.00 0.26 H new ATOM 0 HB2 GLN A 34 -3.138 -11.069 4.707 1.00 0.29 H new ATOM 0 HB3 GLN A 34 -4.515 -12.056 5.156 1.00 0.29 H new ATOM 0 HG2 GLN A 34 -5.644 -11.418 3.016 1.00 0.33 H new ATOM 0 HG3 GLN A 34 -4.229 -10.487 2.565 1.00 0.33 H new ATOM 0 HE21 GLN A 34 -3.475 -11.611 0.817 1.00 0.58 H new ATOM 0 HE22 GLN A 34 -3.005 -13.314 0.861 1.00 0.58 H new ATOM 548 N GLU A 35 -4.187 -9.352 7.523 1.00 0.28 N ATOM 549 CA GLU A 35 -4.217 -9.380 8.993 1.00 0.34 C ATOM 550 C GLU A 35 -4.956 -8.156 9.566 1.00 0.34 C ATOM 551 O GLU A 35 -5.233 -8.102 10.763 1.00 0.45 O ATOM 552 CB GLU A 35 -2.786 -9.410 9.559 1.00 0.37 C ATOM 553 CG GLU A 35 -1.979 -10.632 9.145 1.00 0.65 C ATOM 554 CD GLU A 35 -0.589 -10.646 9.749 1.00 1.20 C ATOM 555 OE1 GLU A 35 -0.468 -10.393 10.965 1.00 1.94 O ATOM 556 OE2 GLU A 35 0.381 -10.922 9.017 1.00 1.78 O ATOM 0 H GLU A 35 -3.501 -8.704 7.136 1.00 0.28 H new ATOM 0 HA GLU A 35 -4.752 -10.283 9.288 1.00 0.34 H new ATOM 0 HB2 GLU A 35 -2.259 -8.513 9.234 1.00 0.37 H new ATOM 0 HB3 GLU A 35 -2.836 -9.373 10.647 1.00 0.37 H new ATOM 0 HG2 GLU A 35 -2.511 -11.534 9.448 1.00 0.65 H new ATOM 0 HG3 GLU A 35 -1.899 -10.659 8.058 1.00 0.65 H new ATOM 563 N GLN A 36 -5.221 -7.160 8.714 1.00 0.26 N ATOM 564 CA GLN A 36 -5.868 -5.911 9.132 1.00 0.28 C ATOM 565 C GLN A 36 -7.383 -6.064 9.309 1.00 0.30 C ATOM 566 O GLN A 36 -7.949 -5.590 10.297 1.00 0.39 O ATOM 567 CB GLN A 36 -5.570 -4.811 8.104 1.00 0.26 C ATOM 568 CG GLN A 36 -4.140 -4.274 8.175 1.00 0.31 C ATOM 569 CD GLN A 36 -4.085 -2.780 8.433 1.00 0.49 C ATOM 570 OE1 GLN A 36 -4.659 -1.993 7.684 1.00 1.42 O ATOM 571 NE2 GLN A 36 -3.406 -2.384 9.496 1.00 0.65 N ATOM 0 H GLN A 36 -4.995 -7.196 7.720 1.00 0.26 H new ATOM 0 HA GLN A 36 -5.458 -5.639 10.105 1.00 0.28 H new ATOM 0 HB2 GLN A 36 -5.752 -5.202 7.103 1.00 0.26 H new ATOM 0 HB3 GLN A 36 -6.266 -3.986 8.255 1.00 0.26 H new ATOM 0 HG2 GLN A 36 -3.600 -4.795 8.966 1.00 0.31 H new ATOM 0 HG3 GLN A 36 -3.627 -4.496 7.239 1.00 0.31 H new ATOM 0 HE21 GLN A 36 -2.944 -3.071 10.091 1.00 0.65 H new ATOM 0 HE22 GLN A 36 -3.344 -1.391 9.721 1.00 0.65 H new ATOM 580 N GLY A 37 -8.042 -6.660 8.318 1.00 0.28 N ATOM 581 CA GLY A 37 -9.487 -6.850 8.369 1.00 0.33 C ATOM 582 C GLY A 37 -10.124 -6.818 6.995 1.00 0.34 C ATOM 583 O GLY A 37 -11.136 -6.141 6.791 1.00 0.46 O ATOM 0 H GLY A 37 -7.598 -7.018 7.472 1.00 0.28 H new ATOM 0 HA2 GLY A 37 -9.708 -7.804 8.847 1.00 0.33 H new ATOM 0 HA3 GLY A 37 -9.931 -6.072 8.990 1.00 0.33 H new ATOM 587 N PHE A 38 -9.520 -7.538 6.049 1.00 0.30 N ATOM 588 CA PHE A 38 -10.012 -7.609 4.669 1.00 0.34 C ATOM 589 C PHE A 38 -10.042 -9.057 4.173 1.00 0.45 C ATOM 590 O PHE A 38 -9.619 -9.977 4.878 1.00 0.83 O ATOM 591 CB PHE A 38 -9.126 -6.758 3.752 1.00 0.31 C ATOM 592 CG PHE A 38 -8.985 -5.337 4.219 1.00 0.26 C ATOM 593 CD1 PHE A 38 -9.921 -4.387 3.863 1.00 1.19 C ATOM 594 CD2 PHE A 38 -7.937 -4.964 5.043 1.00 1.24 C ATOM 595 CE1 PHE A 38 -9.802 -3.085 4.303 1.00 1.19 C ATOM 596 CE2 PHE A 38 -7.811 -3.666 5.483 1.00 1.26 C ATOM 597 CZ PHE A 38 -8.745 -2.724 5.115 1.00 0.29 C ATOM 0 H PHE A 38 -8.677 -8.088 6.215 1.00 0.30 H new ATOM 0 HA PHE A 38 -11.030 -7.219 4.648 1.00 0.34 H new ATOM 0 HB2 PHE A 38 -8.137 -7.213 3.688 1.00 0.31 H new ATOM 0 HB3 PHE A 38 -9.545 -6.763 2.746 1.00 0.31 H new ATOM 0 HD1 PHE A 38 -10.754 -4.666 3.234 1.00 1.19 H new ATOM 0 HD2 PHE A 38 -7.208 -5.702 5.345 1.00 1.24 H new ATOM 0 HE1 PHE A 38 -10.536 -2.348 4.012 1.00 1.19 H new ATOM 0 HE2 PHE A 38 -6.981 -3.387 6.116 1.00 1.26 H new ATOM 0 HZ PHE A 38 -8.651 -1.705 5.461 1.00 0.29 H new ATOM 607 N ASP A 39 -10.556 -9.256 2.959 1.00 0.46 N ATOM 608 CA ASP A 39 -10.624 -10.575 2.351 1.00 0.58 C ATOM 609 C ASP A 39 -10.880 -10.442 0.850 1.00 0.69 C ATOM 610 O ASP A 39 -11.731 -9.662 0.415 1.00 1.55 O ATOM 611 CB ASP A 39 -11.720 -11.438 3.007 1.00 0.72 C ATOM 612 CG ASP A 39 -11.583 -12.910 2.665 1.00 1.53 C ATOM 613 OD1 ASP A 39 -10.593 -13.530 3.099 1.00 2.24 O ATOM 614 OD2 ASP A 39 -12.445 -13.435 1.937 1.00 2.21 O ATOM 0 H ASP A 39 -10.934 -8.509 2.376 1.00 0.46 H new ATOM 0 HA ASP A 39 -9.668 -11.074 2.510 1.00 0.58 H new ATOM 0 HB2 ASP A 39 -11.676 -11.314 4.089 1.00 0.72 H new ATOM 0 HB3 ASP A 39 -12.699 -11.083 2.685 1.00 0.72 H new ATOM 619 N ASN A 40 -10.145 -11.238 0.088 1.00 0.95 N ATOM 620 CA ASN A 40 -10.177 -11.239 -1.389 1.00 1.07 C ATOM 621 C ASN A 40 -9.143 -10.252 -1.938 1.00 0.91 C ATOM 622 O ASN A 40 -9.325 -9.664 -3.009 1.00 1.18 O ATOM 623 CB ASN A 40 -11.587 -10.938 -1.956 1.00 1.35 C ATOM 624 CG ASN A 40 -11.769 -11.425 -3.385 1.00 1.76 C ATOM 625 OD1 ASN A 40 -11.916 -10.629 -4.313 1.00 2.30 O ATOM 626 ND2 ASN A 40 -11.758 -12.736 -3.572 1.00 2.30 N ATOM 0 H ASN A 40 -9.492 -11.920 0.475 1.00 0.95 H new ATOM 0 HA ASN A 40 -9.921 -12.246 -1.719 1.00 1.07 H new ATOM 0 HB2 ASN A 40 -12.337 -11.408 -1.319 1.00 1.35 H new ATOM 0 HB3 ASN A 40 -11.766 -9.863 -1.919 1.00 1.35 H new ATOM 0 HD21 ASN A 40 -11.874 -13.118 -4.511 1.00 2.30 H new ATOM 0 HD22 ASN A 40 -11.634 -13.363 -2.778 1.00 2.30 H new ATOM 633 N ILE A 41 -8.059 -10.075 -1.184 1.00 0.58 N ATOM 634 CA ILE A 41 -6.962 -9.192 -1.562 1.00 0.44 C ATOM 635 C ILE A 41 -5.790 -10.036 -2.069 1.00 0.39 C ATOM 636 O ILE A 41 -5.196 -10.813 -1.314 1.00 0.62 O ATOM 637 CB ILE A 41 -6.537 -8.285 -0.363 1.00 0.40 C ATOM 638 CG1 ILE A 41 -7.386 -7.009 -0.347 1.00 0.60 C ATOM 639 CG2 ILE A 41 -5.056 -7.912 -0.404 1.00 0.39 C ATOM 640 CD1 ILE A 41 -8.864 -7.255 -0.533 1.00 1.68 C ATOM 0 H ILE A 41 -7.919 -10.544 -0.289 1.00 0.58 H new ATOM 0 HA ILE A 41 -7.290 -8.529 -2.362 1.00 0.44 H new ATOM 0 HB ILE A 41 -6.704 -8.861 0.547 1.00 0.40 H new ATOM 0 HG12 ILE A 41 -7.230 -6.492 0.600 1.00 0.60 H new ATOM 0 HG13 ILE A 41 -7.037 -6.342 -1.135 1.00 0.60 H new ATOM 0 HG21 ILE A 41 -4.816 -7.281 0.452 1.00 0.39 H new ATOM 0 HG22 ILE A 41 -4.451 -8.818 -0.368 1.00 0.39 H new ATOM 0 HG23 ILE A 41 -4.843 -7.370 -1.325 1.00 0.39 H new ATOM 0 HD11 ILE A 41 -9.397 -6.304 -0.510 1.00 1.68 H new ATOM 0 HD12 ILE A 41 -9.034 -7.743 -1.493 1.00 1.68 H new ATOM 0 HD13 ILE A 41 -9.230 -7.896 0.269 1.00 1.68 H new ATOM 652 N ASN A 42 -5.525 -9.926 -3.367 1.00 0.33 N ATOM 653 CA ASN A 42 -4.449 -10.692 -4.027 1.00 0.31 C ATOM 654 C ASN A 42 -3.299 -9.772 -4.476 1.00 0.24 C ATOM 655 O ASN A 42 -3.443 -8.545 -4.509 1.00 0.25 O ATOM 656 CB ASN A 42 -5.008 -11.502 -5.222 1.00 0.40 C ATOM 657 CG ASN A 42 -5.659 -10.640 -6.299 1.00 0.48 C ATOM 658 OD1 ASN A 42 -4.976 -9.971 -7.067 1.00 0.66 O ATOM 659 ND2 ASN A 42 -6.983 -10.652 -6.359 1.00 0.91 N ATOM 0 H ASN A 42 -6.041 -9.310 -3.996 1.00 0.33 H new ATOM 0 HA ASN A 42 -4.043 -11.393 -3.298 1.00 0.31 H new ATOM 0 HB2 ASN A 42 -4.197 -12.077 -5.670 1.00 0.40 H new ATOM 0 HB3 ASN A 42 -5.740 -12.219 -4.852 1.00 0.40 H new ATOM 0 HD21 ASN A 42 -7.467 -10.092 -7.061 1.00 0.91 H new ATOM 0 HD22 ASN A 42 -7.518 -11.221 -5.703 1.00 0.91 H new ATOM 666 N GLN A 43 -2.163 -10.389 -4.839 1.00 0.24 N ATOM 667 CA GLN A 43 -0.958 -9.663 -5.280 1.00 0.26 C ATOM 668 C GLN A 43 -1.222 -8.778 -6.506 1.00 0.22 C ATOM 669 O GLN A 43 -0.655 -7.689 -6.617 1.00 0.24 O ATOM 670 CB GLN A 43 0.184 -10.651 -5.579 1.00 0.37 C ATOM 671 CG GLN A 43 1.568 -10.076 -5.289 1.00 0.56 C ATOM 672 CD GLN A 43 2.693 -10.815 -5.989 1.00 0.88 C ATOM 673 OE1 GLN A 43 3.555 -10.202 -6.619 1.00 1.66 O ATOM 674 NE2 GLN A 43 2.694 -12.134 -5.880 1.00 1.43 N ATOM 0 H GLN A 43 -2.053 -11.403 -4.836 1.00 0.24 H new ATOM 0 HA GLN A 43 -0.666 -9.005 -4.461 1.00 0.26 H new ATOM 0 HB2 GLN A 43 0.040 -11.553 -4.984 1.00 0.37 H new ATOM 0 HB3 GLN A 43 0.133 -10.949 -6.626 1.00 0.37 H new ATOM 0 HG2 GLN A 43 1.588 -9.029 -5.593 1.00 0.56 H new ATOM 0 HG3 GLN A 43 1.744 -10.099 -4.213 1.00 0.56 H new ATOM 0 HE21 GLN A 43 1.960 -12.602 -5.348 1.00 1.43 H new ATOM 0 HE22 GLN A 43 3.428 -12.682 -6.328 1.00 1.43 H new ATOM 683 N SER A 44 -2.094 -9.233 -7.408 1.00 0.25 N ATOM 684 CA SER A 44 -2.441 -8.474 -8.612 1.00 0.29 C ATOM 685 C SER A 44 -3.137 -7.153 -8.259 1.00 0.28 C ATOM 686 O SER A 44 -2.811 -6.105 -8.811 1.00 0.34 O ATOM 687 CB SER A 44 -3.326 -9.328 -9.538 1.00 0.36 C ATOM 688 OG SER A 44 -3.031 -10.716 -9.411 1.00 0.83 O ATOM 0 H SER A 44 -2.575 -10.129 -7.327 1.00 0.25 H new ATOM 0 HA SER A 44 -1.518 -8.227 -9.137 1.00 0.29 H new ATOM 0 HB2 SER A 44 -4.376 -9.155 -9.300 1.00 0.36 H new ATOM 0 HB3 SER A 44 -3.178 -9.017 -10.572 1.00 0.36 H new ATOM 0 HG SER A 44 -3.611 -11.230 -10.011 1.00 0.83 H new ATOM 694 N LYS A 45 -4.049 -7.198 -7.289 1.00 0.27 N ATOM 695 CA LYS A 45 -4.761 -6.001 -6.827 1.00 0.30 C ATOM 696 C LYS A 45 -3.818 -5.048 -6.075 1.00 0.22 C ATOM 697 O LYS A 45 -3.948 -3.830 -6.166 1.00 0.26 O ATOM 698 CB LYS A 45 -5.938 -6.408 -5.925 1.00 0.39 C ATOM 699 CG LYS A 45 -7.089 -5.406 -5.929 1.00 0.64 C ATOM 700 CD LYS A 45 -8.444 -6.107 -5.978 1.00 1.44 C ATOM 701 CE LYS A 45 -9.586 -5.113 -6.156 1.00 1.92 C ATOM 702 NZ LYS A 45 -10.907 -5.733 -5.884 1.00 2.16 N ATOM 0 H LYS A 45 -4.315 -8.055 -6.804 1.00 0.27 H new ATOM 0 HA LYS A 45 -5.143 -5.473 -7.700 1.00 0.30 H new ATOM 0 HB2 LYS A 45 -6.313 -7.379 -6.248 1.00 0.39 H new ATOM 0 HB3 LYS A 45 -5.577 -6.529 -4.904 1.00 0.39 H new ATOM 0 HG2 LYS A 45 -7.033 -4.783 -5.036 1.00 0.64 H new ATOM 0 HG3 LYS A 45 -6.991 -4.742 -6.788 1.00 0.64 H new ATOM 0 HD2 LYS A 45 -8.454 -6.824 -6.799 1.00 1.44 H new ATOM 0 HD3 LYS A 45 -8.594 -6.673 -5.059 1.00 1.44 H new ATOM 0 HE2 LYS A 45 -9.438 -4.266 -5.486 1.00 1.92 H new ATOM 0 HE3 LYS A 45 -9.571 -4.721 -7.173 1.00 1.92 H new ATOM 0 HZ1 LYS A 45 -11.657 -5.024 -6.016 1.00 2.16 H new ATOM 0 HZ2 LYS A 45 -11.060 -6.525 -6.540 1.00 2.16 H new ATOM 0 HZ3 LYS A 45 -10.931 -6.084 -4.905 1.00 2.16 H new ATOM 716 N VAL A 46 -2.861 -5.621 -5.346 1.00 0.17 N ATOM 717 CA VAL A 46 -1.875 -4.848 -4.585 1.00 0.15 C ATOM 718 C VAL A 46 -0.844 -4.188 -5.517 1.00 0.15 C ATOM 719 O VAL A 46 -0.476 -3.031 -5.312 1.00 0.20 O ATOM 720 CB VAL A 46 -1.194 -5.743 -3.519 1.00 0.18 C ATOM 721 CG1 VAL A 46 -0.008 -5.048 -2.872 1.00 0.23 C ATOM 722 CG2 VAL A 46 -2.206 -6.139 -2.448 1.00 0.22 C ATOM 0 H VAL A 46 -2.746 -6.631 -5.265 1.00 0.17 H new ATOM 0 HA VAL A 46 -2.395 -4.044 -4.065 1.00 0.15 H new ATOM 0 HB VAL A 46 -0.824 -6.635 -4.025 1.00 0.18 H new ATOM 0 HG11 VAL A 46 0.441 -5.709 -2.131 1.00 0.23 H new ATOM 0 HG12 VAL A 46 0.731 -4.803 -3.635 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -0.344 -4.132 -2.385 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -1.719 -6.768 -1.703 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -2.597 -5.242 -1.967 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -3.026 -6.690 -2.908 1.00 0.22 H new ATOM 732 N SER A 47 -0.441 -4.891 -6.580 1.00 0.17 N ATOM 733 CA SER A 47 0.485 -4.337 -7.572 1.00 0.21 C ATOM 734 C SER A 47 -0.224 -3.310 -8.468 1.00 0.22 C ATOM 735 O SER A 47 0.363 -2.290 -8.839 1.00 0.24 O ATOM 736 CB SER A 47 1.119 -5.467 -8.400 1.00 0.29 C ATOM 737 OG SER A 47 0.150 -6.400 -8.857 1.00 1.26 O ATOM 0 H SER A 47 -0.742 -5.846 -6.775 1.00 0.17 H new ATOM 0 HA SER A 47 1.286 -3.814 -7.049 1.00 0.21 H new ATOM 0 HB2 SER A 47 1.643 -5.040 -9.255 1.00 0.29 H new ATOM 0 HB3 SER A 47 1.864 -5.985 -7.796 1.00 0.29 H new ATOM 0 HG SER A 47 -0.088 -7.009 -8.127 1.00 1.26 H new ATOM 743 N ARG A 48 -1.514 -3.547 -8.753 1.00 0.23 N ATOM 744 CA ARG A 48 -2.323 -2.601 -9.541 1.00 0.26 C ATOM 745 C ARG A 48 -2.562 -1.312 -8.742 1.00 0.20 C ATOM 746 O ARG A 48 -2.468 -0.209 -9.288 1.00 0.22 O ATOM 747 CB ARG A 48 -3.663 -3.232 -9.959 1.00 0.32 C ATOM 748 CG ARG A 48 -3.568 -4.118 -11.197 1.00 0.41 C ATOM 749 CD ARG A 48 -4.932 -4.319 -11.852 1.00 1.03 C ATOM 750 NE ARG A 48 -5.360 -3.138 -12.605 1.00 1.58 N ATOM 751 CZ ARG A 48 -6.515 -3.049 -13.272 1.00 2.32 C ATOM 752 NH1 ARG A 48 -7.363 -4.066 -13.284 1.00 2.75 N ATOM 753 NH2 ARG A 48 -6.822 -1.940 -13.926 1.00 3.20 N ATOM 0 H ARG A 48 -2.018 -4.381 -8.452 1.00 0.23 H new ATOM 0 HA ARG A 48 -1.771 -2.355 -10.448 1.00 0.26 H new ATOM 0 HB2 ARG A 48 -4.050 -3.824 -9.129 1.00 0.32 H new ATOM 0 HB3 ARG A 48 -4.385 -2.437 -10.147 1.00 0.32 H new ATOM 0 HG2 ARG A 48 -2.882 -3.668 -11.915 1.00 0.41 H new ATOM 0 HG3 ARG A 48 -3.151 -5.086 -10.921 1.00 0.41 H new ATOM 0 HD2 ARG A 48 -4.890 -5.179 -12.520 1.00 1.03 H new ATOM 0 HD3 ARG A 48 -5.672 -4.547 -11.085 1.00 1.03 H new ATOM 0 HE ARG A 48 -4.736 -2.331 -12.622 1.00 1.58 H new ATOM 0 HH11 ARG A 48 -7.137 -4.925 -12.782 1.00 2.75 H new ATOM 0 HH12 ARG A 48 -8.242 -3.991 -13.795 1.00 2.75 H new ATOM 0 HH21 ARG A 48 -6.176 -1.150 -13.922 1.00 3.20 H new ATOM 0 HH22 ARG A 48 -7.704 -1.875 -14.434 1.00 3.20 H new ATOM 767 N MET A 49 -2.821 -1.457 -7.435 1.00 0.17 N ATOM 768 CA MET A 49 -3.012 -0.307 -6.543 1.00 0.16 C ATOM 769 C MET A 49 -1.706 0.486 -6.384 1.00 0.13 C ATOM 770 O MET A 49 -1.727 1.715 -6.319 1.00 0.14 O ATOM 771 CB MET A 49 -3.532 -0.765 -5.188 1.00 0.18 C ATOM 772 CG MET A 49 -5.021 -1.091 -5.183 1.00 0.27 C ATOM 773 SD MET A 49 -5.818 -0.995 -6.806 1.00 1.49 S ATOM 774 CE MET A 49 -7.368 -0.198 -6.393 1.00 2.00 C ATOM 0 H MET A 49 -2.903 -2.362 -6.972 1.00 0.17 H new ATOM 0 HA MET A 49 -3.754 0.353 -6.992 1.00 0.16 H new ATOM 0 HB2 MET A 49 -2.975 -1.647 -4.874 1.00 0.18 H new ATOM 0 HB3 MET A 49 -3.337 0.014 -4.451 1.00 0.18 H new ATOM 0 HG2 MET A 49 -5.158 -2.096 -4.784 1.00 0.27 H new ATOM 0 HG3 MET A 49 -5.527 -0.406 -4.503 1.00 0.27 H new ATOM 0 HE1 MET A 49 -7.965 -0.073 -7.296 1.00 2.00 H new ATOM 0 HE2 MET A 49 -7.915 -0.814 -5.679 1.00 2.00 H new ATOM 0 HE3 MET A 49 -7.169 0.779 -5.952 1.00 2.00 H new ATOM 784 N LEU A 50 -0.566 -0.224 -6.383 1.00 0.13 N ATOM 785 CA LEU A 50 0.760 0.411 -6.317 1.00 0.14 C ATOM 786 C LEU A 50 0.963 1.365 -7.508 1.00 0.17 C ATOM 787 O LEU A 50 1.427 2.496 -7.336 1.00 0.21 O ATOM 788 CB LEU A 50 1.869 -0.663 -6.286 1.00 0.18 C ATOM 789 CG LEU A 50 2.210 -1.207 -4.889 1.00 0.19 C ATOM 790 CD1 LEU A 50 2.857 -2.586 -4.980 1.00 0.33 C ATOM 791 CD2 LEU A 50 3.111 -0.245 -4.133 1.00 0.32 C ATOM 0 H LEU A 50 -0.537 -1.243 -6.427 1.00 0.13 H new ATOM 0 HA LEU A 50 0.819 0.995 -5.398 1.00 0.14 H new ATOM 0 HB2 LEU A 50 1.564 -1.496 -6.919 1.00 0.18 H new ATOM 0 HB3 LEU A 50 2.773 -0.242 -6.726 1.00 0.18 H new ATOM 0 HG LEU A 50 1.276 -1.305 -4.336 1.00 0.19 H new ATOM 0 HD11 LEU A 50 3.088 -2.947 -3.978 1.00 0.33 H new ATOM 0 HD12 LEU A 50 2.170 -3.279 -5.466 1.00 0.33 H new ATOM 0 HD13 LEU A 50 3.776 -2.519 -5.562 1.00 0.33 H new ATOM 0 HD21 LEU A 50 3.336 -0.655 -3.148 1.00 0.32 H new ATOM 0 HD22 LEU A 50 4.038 -0.103 -4.688 1.00 0.32 H new ATOM 0 HD23 LEU A 50 2.606 0.714 -4.020 1.00 0.32 H new ATOM 803 N THR A 51 0.532 0.926 -8.697 1.00 0.19 N ATOM 804 CA THR A 51 0.606 1.746 -9.912 1.00 0.23 C ATOM 805 C THR A 51 -0.424 2.896 -9.869 1.00 0.24 C ATOM 806 O THR A 51 -0.102 4.041 -10.189 1.00 0.32 O ATOM 807 CB THR A 51 0.375 0.865 -11.159 1.00 0.28 C ATOM 808 OG1 THR A 51 1.044 -0.382 -11.025 1.00 0.35 O ATOM 809 CG2 THR A 51 0.855 1.499 -12.454 1.00 0.34 C ATOM 0 H THR A 51 0.126 0.002 -8.843 1.00 0.19 H new ATOM 0 HA THR A 51 1.601 2.187 -9.967 1.00 0.23 H new ATOM 0 HB THR A 51 -0.706 0.737 -11.216 1.00 0.28 H new ATOM 0 HG1 THR A 51 0.884 -0.926 -11.824 1.00 0.35 H new ATOM 0 HG21 THR A 51 0.659 0.822 -13.285 1.00 0.34 H new ATOM 0 HG22 THR A 51 0.325 2.437 -12.618 1.00 0.34 H new ATOM 0 HG23 THR A 51 1.926 1.693 -12.389 1.00 0.34 H new ATOM 817 N LYS A 52 -1.658 2.581 -9.438 1.00 0.20 N ATOM 818 CA LYS A 52 -2.748 3.572 -9.338 1.00 0.22 C ATOM 819 C LYS A 52 -2.395 4.711 -8.370 1.00 0.24 C ATOM 820 O LYS A 52 -2.457 5.886 -8.735 1.00 0.32 O ATOM 821 CB LYS A 52 -4.049 2.880 -8.889 1.00 0.22 C ATOM 822 CG LYS A 52 -5.259 3.808 -8.805 1.00 0.32 C ATOM 823 CD LYS A 52 -5.647 4.100 -7.357 1.00 0.46 C ATOM 824 CE LYS A 52 -6.691 5.205 -7.263 1.00 0.74 C ATOM 825 NZ LYS A 52 -7.982 4.812 -7.888 1.00 1.23 N ATOM 0 H LYS A 52 -1.928 1.640 -9.151 1.00 0.20 H new ATOM 0 HA LYS A 52 -2.891 4.010 -10.326 1.00 0.22 H new ATOM 0 HB2 LYS A 52 -4.274 2.071 -9.583 1.00 0.22 H new ATOM 0 HB3 LYS A 52 -3.886 2.425 -7.912 1.00 0.22 H new ATOM 0 HG2 LYS A 52 -5.036 4.744 -9.318 1.00 0.32 H new ATOM 0 HG3 LYS A 52 -6.103 3.353 -9.323 1.00 0.32 H new ATOM 0 HD2 LYS A 52 -6.036 3.193 -6.895 1.00 0.46 H new ATOM 0 HD3 LYS A 52 -4.760 4.390 -6.794 1.00 0.46 H new ATOM 0 HE2 LYS A 52 -6.858 5.457 -6.216 1.00 0.74 H new ATOM 0 HE3 LYS A 52 -6.312 6.103 -7.750 1.00 0.74 H new ATOM 0 HZ1 LYS A 52 -8.667 5.587 -7.786 1.00 1.23 H new ATOM 0 HZ2 LYS A 52 -7.832 4.613 -8.898 1.00 1.23 H new ATOM 0 HZ3 LYS A 52 -8.350 3.960 -7.418 1.00 1.23 H new ATOM 839 N PHE A 53 -2.024 4.354 -7.138 1.00 0.23 N ATOM 840 CA PHE A 53 -1.650 5.343 -6.118 1.00 0.27 C ATOM 841 C PHE A 53 -0.280 5.976 -6.418 1.00 0.31 C ATOM 842 O PHE A 53 0.008 7.085 -5.966 1.00 0.49 O ATOM 843 CB PHE A 53 -1.653 4.701 -4.718 1.00 0.25 C ATOM 844 CG PHE A 53 -3.031 4.348 -4.221 1.00 0.27 C ATOM 845 CD1 PHE A 53 -3.999 5.328 -4.046 1.00 1.13 C ATOM 846 CD2 PHE A 53 -3.364 3.031 -3.954 1.00 1.24 C ATOM 847 CE1 PHE A 53 -5.267 4.995 -3.603 1.00 1.13 C ATOM 848 CE2 PHE A 53 -4.623 2.694 -3.509 1.00 1.27 C ATOM 849 CZ PHE A 53 -5.578 3.674 -3.334 1.00 0.37 C ATOM 0 H PHE A 53 -1.974 3.386 -6.820 1.00 0.23 H new ATOM 0 HA PHE A 53 -2.394 6.139 -6.141 1.00 0.27 H new ATOM 0 HB2 PHE A 53 -1.041 3.799 -4.739 1.00 0.25 H new ATOM 0 HB3 PHE A 53 -1.185 5.387 -4.012 1.00 0.25 H new ATOM 0 HD1 PHE A 53 -3.760 6.360 -4.258 1.00 1.13 H new ATOM 0 HD2 PHE A 53 -2.625 2.256 -4.097 1.00 1.24 H new ATOM 0 HE1 PHE A 53 -6.012 5.765 -3.468 1.00 1.13 H new ATOM 0 HE2 PHE A 53 -4.863 1.662 -3.297 1.00 1.27 H new ATOM 0 HZ PHE A 53 -6.566 3.411 -2.988 1.00 0.37 H new ATOM 859 N GLY A 54 0.550 5.269 -7.197 1.00 0.27 N ATOM 860 CA GLY A 54 1.862 5.775 -7.577 1.00 0.32 C ATOM 861 C GLY A 54 2.891 5.682 -6.465 1.00 0.28 C ATOM 862 O GLY A 54 3.444 6.694 -6.035 1.00 0.32 O ATOM 0 H GLY A 54 0.330 4.347 -7.573 1.00 0.27 H new ATOM 0 HA2 GLY A 54 2.221 5.217 -8.442 1.00 0.32 H new ATOM 0 HA3 GLY A 54 1.766 6.816 -7.886 1.00 0.32 H new ATOM 866 N ALA A 55 3.141 4.464 -5.983 1.00 0.25 N ATOM 867 CA ALA A 55 4.128 4.233 -4.922 1.00 0.24 C ATOM 868 C ALA A 55 5.552 4.227 -5.484 1.00 0.25 C ATOM 869 O ALA A 55 5.771 3.844 -6.636 1.00 0.43 O ATOM 870 CB ALA A 55 3.834 2.920 -4.207 1.00 0.30 C ATOM 0 H ALA A 55 2.673 3.619 -6.310 1.00 0.25 H new ATOM 0 HA ALA A 55 4.053 5.051 -4.205 1.00 0.24 H new ATOM 0 HB1 ALA A 55 4.573 2.760 -3.422 1.00 0.30 H new ATOM 0 HB2 ALA A 55 2.838 2.961 -3.765 1.00 0.30 H new ATOM 0 HB3 ALA A 55 3.880 2.098 -4.922 1.00 0.30 H new ATOM 876 N VAL A 56 6.508 4.662 -4.661 1.00 0.22 N ATOM 877 CA VAL A 56 7.924 4.711 -5.043 1.00 0.26 C ATOM 878 C VAL A 56 8.784 4.015 -3.980 1.00 0.26 C ATOM 879 O VAL A 56 8.517 4.148 -2.786 1.00 0.39 O ATOM 880 CB VAL A 56 8.411 6.179 -5.226 1.00 0.34 C ATOM 881 CG1 VAL A 56 7.525 6.927 -6.212 1.00 0.55 C ATOM 882 CG2 VAL A 56 8.453 6.935 -3.899 1.00 0.44 C ATOM 0 H VAL A 56 6.325 4.990 -3.713 1.00 0.22 H new ATOM 0 HA VAL A 56 8.029 4.192 -5.996 1.00 0.26 H new ATOM 0 HB VAL A 56 9.425 6.128 -5.622 1.00 0.34 H new ATOM 0 HG11 VAL A 56 7.886 7.950 -6.322 1.00 0.55 H new ATOM 0 HG12 VAL A 56 7.553 6.426 -7.179 1.00 0.55 H new ATOM 0 HG13 VAL A 56 6.500 6.942 -5.841 1.00 0.55 H new ATOM 0 HG21 VAL A 56 8.798 7.954 -4.072 1.00 0.44 H new ATOM 0 HG22 VAL A 56 7.455 6.959 -3.462 1.00 0.44 H new ATOM 0 HG23 VAL A 56 9.136 6.432 -3.215 1.00 0.44 H new ATOM 892 N ARG A 57 9.805 3.269 -4.408 1.00 0.39 N ATOM 893 CA ARG A 57 10.707 2.590 -3.464 1.00 0.41 C ATOM 894 C ARG A 57 11.864 3.516 -3.072 1.00 0.46 C ATOM 895 O ARG A 57 12.438 4.210 -3.919 1.00 0.58 O ATOM 896 CB ARG A 57 11.249 1.278 -4.052 1.00 0.48 C ATOM 897 CG ARG A 57 10.167 0.243 -4.356 1.00 0.65 C ATOM 898 CD ARG A 57 10.550 -1.172 -3.931 1.00 0.87 C ATOM 899 NE ARG A 57 11.965 -1.472 -4.156 1.00 0.83 N ATOM 900 CZ ARG A 57 12.529 -2.660 -3.934 1.00 1.10 C ATOM 901 NH1 ARG A 57 11.807 -3.684 -3.494 1.00 1.87 N ATOM 902 NH2 ARG A 57 13.818 -2.824 -4.165 1.00 1.34 N ATOM 0 H ARG A 57 10.030 3.118 -5.391 1.00 0.39 H new ATOM 0 HA ARG A 57 10.132 2.344 -2.571 1.00 0.41 H new ATOM 0 HB2 ARG A 57 11.794 1.500 -4.970 1.00 0.48 H new ATOM 0 HB3 ARG A 57 11.965 0.846 -3.353 1.00 0.48 H new ATOM 0 HG2 ARG A 57 9.246 0.531 -3.849 1.00 0.65 H new ATOM 0 HG3 ARG A 57 9.958 0.250 -5.426 1.00 0.65 H new ATOM 0 HD2 ARG A 57 10.320 -1.303 -2.874 1.00 0.87 H new ATOM 0 HD3 ARG A 57 9.940 -1.889 -4.481 1.00 0.87 H new ATOM 0 HE ARG A 57 12.560 -0.721 -4.506 1.00 0.83 H new ATOM 0 HH11 ARG A 57 10.808 -3.567 -3.322 1.00 1.87 H new ATOM 0 HH12 ARG A 57 12.251 -4.587 -3.328 1.00 1.87 H new ATOM 0 HH21 ARG A 57 14.377 -2.044 -4.511 1.00 1.34 H new ATOM 0 HH22 ARG A 57 14.255 -3.730 -3.997 1.00 1.34 H new ATOM 916 N THR A 58 12.196 3.523 -1.786 1.00 0.44 N ATOM 917 CA THR A 58 13.275 4.371 -1.263 1.00 0.54 C ATOM 918 C THR A 58 13.852 3.771 0.026 1.00 0.50 C ATOM 919 O THR A 58 13.211 2.940 0.673 1.00 0.44 O ATOM 920 CB THR A 58 12.755 5.804 -1.017 1.00 0.69 C ATOM 921 OG1 THR A 58 13.829 6.723 -0.892 1.00 1.32 O ATOM 922 CG2 THR A 58 11.889 5.943 0.219 1.00 1.17 C ATOM 0 H THR A 58 11.735 2.950 -1.079 1.00 0.44 H new ATOM 0 HA THR A 58 14.074 4.417 -2.002 1.00 0.54 H new ATOM 0 HB THR A 58 12.142 6.025 -1.891 1.00 0.69 H new ATOM 0 HG1 THR A 58 13.473 7.623 -0.739 1.00 1.32 H new ATOM 0 HG21 THR A 58 11.564 6.978 0.321 1.00 1.17 H new ATOM 0 HG22 THR A 58 11.016 5.296 0.126 1.00 1.17 H new ATOM 0 HG23 THR A 58 12.463 5.654 1.100 1.00 1.17 H new ATOM 930 N ARG A 59 15.063 4.203 0.395 1.00 0.59 N ATOM 931 CA ARG A 59 15.732 3.722 1.605 1.00 0.63 C ATOM 932 C ARG A 59 15.087 4.315 2.863 1.00 0.69 C ATOM 933 O ARG A 59 15.044 5.539 3.029 1.00 0.83 O ATOM 934 CB ARG A 59 17.225 4.086 1.550 1.00 0.78 C ATOM 935 CG ARG A 59 18.093 3.021 0.883 1.00 1.38 C ATOM 936 CD ARG A 59 19.522 3.044 1.410 1.00 1.32 C ATOM 937 NE ARG A 59 20.124 4.374 1.286 1.00 1.45 N ATOM 938 CZ ARG A 59 21.343 4.687 1.723 1.00 1.72 C ATOM 939 NH1 ARG A 59 22.096 3.764 2.305 1.00 2.35 N ATOM 940 NH2 ARG A 59 21.804 5.923 1.577 1.00 2.08 N ATOM 0 H ARG A 59 15.602 4.890 -0.133 1.00 0.59 H new ATOM 0 HA ARG A 59 15.626 2.638 1.653 1.00 0.63 H new ATOM 0 HB2 ARG A 59 17.341 5.026 1.011 1.00 0.78 H new ATOM 0 HB3 ARG A 59 17.587 4.254 2.565 1.00 0.78 H new ATOM 0 HG2 ARG A 59 17.658 2.037 1.056 1.00 1.38 H new ATOM 0 HG3 ARG A 59 18.101 3.181 -0.195 1.00 1.38 H new ATOM 0 HD2 ARG A 59 19.529 2.737 2.456 1.00 1.32 H new ATOM 0 HD3 ARG A 59 20.124 2.320 0.861 1.00 1.32 H new ATOM 0 HE ARG A 59 19.575 5.107 0.837 1.00 1.45 H new ATOM 0 HH11 ARG A 59 21.742 2.814 2.418 1.00 2.35 H new ATOM 0 HH12 ARG A 59 23.029 4.004 2.640 1.00 2.35 H new ATOM 0 HH21 ARG A 59 21.225 6.634 1.130 1.00 2.08 H new ATOM 0 HH22 ARG A 59 22.737 6.162 1.912 1.00 2.08 H new ATOM 954 N ASN A 60 14.594 3.443 3.745 1.00 0.68 N ATOM 955 CA ASN A 60 13.949 3.869 4.995 1.00 0.81 C ATOM 956 C ASN A 60 14.975 4.039 6.127 1.00 0.95 C ATOM 957 O ASN A 60 16.177 4.191 5.873 1.00 1.04 O ATOM 958 CB ASN A 60 12.827 2.876 5.385 1.00 0.82 C ATOM 959 CG ASN A 60 13.312 1.486 5.799 1.00 0.78 C ATOM 960 OD1 ASN A 60 14.500 1.171 5.706 1.00 1.00 O ATOM 961 ND2 ASN A 60 12.393 0.650 6.268 1.00 0.83 N ATOM 0 H ASN A 60 14.628 2.432 3.618 1.00 0.68 H new ATOM 0 HA ASN A 60 13.495 4.846 4.831 1.00 0.81 H new ATOM 0 HB2 ASN A 60 12.253 3.304 6.207 1.00 0.82 H new ATOM 0 HB3 ASN A 60 12.146 2.771 4.541 1.00 0.82 H new ATOM 0 HD21 ASN A 60 12.661 -0.288 6.566 1.00 0.83 H new ATOM 0 HD22 ASN A 60 11.419 0.946 6.330 1.00 0.83 H new ATOM 968 N ALA A 61 14.492 4.006 7.374 1.00 1.04 N ATOM 969 CA ALA A 61 15.348 4.173 8.560 1.00 1.20 C ATOM 970 C ALA A 61 16.413 3.069 8.679 1.00 1.20 C ATOM 971 O ALA A 61 17.421 3.250 9.368 1.00 1.38 O ATOM 972 CB ALA A 61 14.493 4.220 9.828 1.00 1.32 C ATOM 0 H ALA A 61 13.506 3.864 7.592 1.00 1.04 H new ATOM 0 HA ALA A 61 15.877 5.118 8.441 1.00 1.20 H new ATOM 0 HB1 ALA A 61 15.138 4.344 10.698 1.00 1.32 H new ATOM 0 HB2 ALA A 61 13.800 5.059 9.768 1.00 1.32 H new ATOM 0 HB3 ALA A 61 13.931 3.291 9.923 1.00 1.32 H new ATOM 978 N LYS A 62 16.174 1.922 8.025 1.00 1.07 N ATOM 979 CA LYS A 62 17.111 0.789 8.059 1.00 1.12 C ATOM 980 C LYS A 62 17.832 0.579 6.724 1.00 1.01 C ATOM 981 O LYS A 62 18.401 -0.491 6.489 1.00 1.02 O ATOM 982 CB LYS A 62 16.380 -0.499 8.426 1.00 1.21 C ATOM 983 CG LYS A 62 15.839 -0.526 9.852 1.00 1.40 C ATOM 984 CD LYS A 62 14.598 -1.408 9.964 1.00 2.00 C ATOM 985 CE LYS A 62 13.965 -1.324 11.348 1.00 2.34 C ATOM 986 NZ LYS A 62 14.915 -1.719 12.423 1.00 2.62 N ATOM 0 H LYS A 62 15.338 1.755 7.465 1.00 1.07 H new ATOM 0 HA LYS A 62 17.857 1.033 8.815 1.00 1.12 H new ATOM 0 HB2 LYS A 62 15.552 -0.644 7.732 1.00 1.21 H new ATOM 0 HB3 LYS A 62 17.060 -1.340 8.291 1.00 1.21 H new ATOM 0 HG2 LYS A 62 16.611 -0.895 10.528 1.00 1.40 H new ATOM 0 HG3 LYS A 62 15.596 0.488 10.169 1.00 1.40 H new ATOM 0 HD2 LYS A 62 13.869 -1.106 9.212 1.00 2.00 H new ATOM 0 HD3 LYS A 62 14.867 -2.442 9.750 1.00 2.00 H new ATOM 0 HE2 LYS A 62 13.619 -0.306 11.527 1.00 2.34 H new ATOM 0 HE3 LYS A 62 13.088 -1.970 11.385 1.00 2.34 H new ATOM 0 HZ1 LYS A 62 14.408 -1.778 13.329 1.00 2.62 H new ATOM 0 HZ2 LYS A 62 15.330 -2.646 12.197 1.00 2.62 H new ATOM 0 HZ3 LYS A 62 15.672 -1.009 12.495 1.00 2.62 H new ATOM 1000 N MET A 63 17.825 1.589 5.856 1.00 0.97 N ATOM 1001 CA MET A 63 18.520 1.514 4.562 1.00 0.94 C ATOM 1002 C MET A 63 17.872 0.508 3.592 1.00 0.80 C ATOM 1003 O MET A 63 18.464 0.174 2.562 1.00 0.86 O ATOM 1004 CB MET A 63 20.014 1.159 4.759 1.00 1.12 C ATOM 1005 CG MET A 63 20.642 1.736 6.018 1.00 1.30 C ATOM 1006 SD MET A 63 20.305 3.499 6.233 1.00 2.18 S ATOM 1007 CE MET A 63 20.574 3.700 7.994 1.00 3.12 C ATOM 0 H MET A 63 17.345 2.474 6.022 1.00 0.97 H new ATOM 0 HA MET A 63 18.435 2.503 4.113 1.00 0.94 H new ATOM 0 HB2 MET A 63 20.116 0.074 4.783 1.00 1.12 H new ATOM 0 HB3 MET A 63 20.575 1.513 3.894 1.00 1.12 H new ATOM 0 HG2 MET A 63 20.268 1.192 6.886 1.00 1.30 H new ATOM 0 HG3 MET A 63 21.720 1.580 5.984 1.00 1.30 H new ATOM 0 HE1 MET A 63 20.402 4.740 8.272 1.00 3.12 H new ATOM 0 HE2 MET A 63 19.884 3.059 8.543 1.00 3.12 H new ATOM 0 HE3 MET A 63 21.599 3.424 8.239 1.00 3.12 H new ATOM 1017 N GLU A 64 16.666 0.028 3.913 1.00 0.73 N ATOM 1018 CA GLU A 64 15.956 -0.928 3.059 1.00 0.64 C ATOM 1019 C GLU A 64 15.092 -0.202 2.024 1.00 0.52 C ATOM 1020 O GLU A 64 14.348 0.719 2.369 1.00 0.49 O ATOM 1021 CB GLU A 64 15.068 -1.851 3.904 1.00 0.70 C ATOM 1022 CG GLU A 64 15.815 -2.606 4.997 1.00 0.88 C ATOM 1023 CD GLU A 64 15.113 -3.883 5.407 1.00 1.35 C ATOM 1024 OE1 GLU A 64 14.059 -3.803 6.068 1.00 2.03 O ATOM 1025 OE2 GLU A 64 15.595 -4.970 5.037 1.00 1.79 O ATOM 0 H GLU A 64 16.161 0.287 4.760 1.00 0.73 H new ATOM 0 HA GLU A 64 16.705 -1.525 2.539 1.00 0.64 H new ATOM 0 HB2 GLU A 64 14.278 -1.256 4.363 1.00 0.70 H new ATOM 0 HB3 GLU A 64 14.583 -2.572 3.246 1.00 0.70 H new ATOM 0 HG2 GLU A 64 16.819 -2.844 4.647 1.00 0.88 H new ATOM 0 HG3 GLU A 64 15.926 -1.961 5.868 1.00 0.88 H new ATOM 1032 N MET A 65 15.175 -0.644 0.765 1.00 0.52 N ATOM 1033 CA MET A 65 14.387 -0.058 -0.327 1.00 0.48 C ATOM 1034 C MET A 65 12.920 -0.483 -0.210 1.00 0.43 C ATOM 1035 O MET A 65 12.533 -1.542 -0.709 1.00 0.62 O ATOM 1036 CB MET A 65 14.958 -0.492 -1.689 1.00 0.58 C ATOM 1037 CG MET A 65 16.401 -0.062 -1.927 1.00 0.71 C ATOM 1038 SD MET A 65 16.584 1.732 -2.015 1.00 1.38 S ATOM 1039 CE MET A 65 15.923 2.059 -3.640 1.00 1.18 C ATOM 0 H MET A 65 15.783 -1.410 0.475 1.00 0.52 H new ATOM 0 HA MET A 65 14.444 1.028 -0.253 1.00 0.48 H new ATOM 0 HB2 MET A 65 14.897 -1.577 -1.767 1.00 0.58 H new ATOM 0 HB3 MET A 65 14.332 -0.080 -2.481 1.00 0.58 H new ATOM 0 HG2 MET A 65 17.029 -0.449 -1.124 1.00 0.71 H new ATOM 0 HG3 MET A 65 16.760 -0.506 -2.855 1.00 0.71 H new ATOM 0 HE1 MET A 65 16.449 2.904 -4.083 1.00 1.18 H new ATOM 0 HE2 MET A 65 16.054 1.179 -4.270 1.00 1.18 H new ATOM 0 HE3 MET A 65 14.862 2.294 -3.561 1.00 1.18 H new ATOM 1049 N VAL A 66 12.119 0.319 0.499 1.00 0.32 N ATOM 1050 CA VAL A 66 10.713 -0.003 0.749 1.00 0.28 C ATOM 1051 C VAL A 66 9.760 0.908 -0.030 1.00 0.25 C ATOM 1052 O VAL A 66 10.074 2.065 -0.316 1.00 0.30 O ATOM 1053 CB VAL A 66 10.376 0.071 2.263 1.00 0.29 C ATOM 1054 CG1 VAL A 66 11.109 -1.029 3.020 1.00 0.32 C ATOM 1055 CG2 VAL A 66 10.732 1.437 2.840 1.00 0.31 C ATOM 0 H VAL A 66 12.424 1.201 0.911 1.00 0.32 H new ATOM 0 HA VAL A 66 10.570 -1.025 0.399 1.00 0.28 H new ATOM 0 HB VAL A 66 9.302 -0.074 2.378 1.00 0.29 H new ATOM 0 HG11 VAL A 66 10.864 -0.966 4.080 1.00 0.32 H new ATOM 0 HG12 VAL A 66 10.804 -2.002 2.634 1.00 0.32 H new ATOM 0 HG13 VAL A 66 12.184 -0.907 2.888 1.00 0.32 H new ATOM 0 HG21 VAL A 66 10.485 1.459 3.901 1.00 0.31 H new ATOM 0 HG22 VAL A 66 11.799 1.619 2.712 1.00 0.31 H new ATOM 0 HG23 VAL A 66 10.167 2.210 2.320 1.00 0.31 H new ATOM 1065 N TYR A 67 8.585 0.360 -0.345 1.00 0.23 N ATOM 1066 CA TYR A 67 7.512 1.073 -1.043 1.00 0.22 C ATOM 1067 C TYR A 67 6.896 2.157 -0.155 1.00 0.23 C ATOM 1068 O TYR A 67 6.195 1.841 0.808 1.00 0.36 O ATOM 1069 CB TYR A 67 6.388 0.086 -1.435 1.00 0.22 C ATOM 1070 CG TYR A 67 6.572 -0.636 -2.750 1.00 0.20 C ATOM 1071 CD1 TYR A 67 6.875 0.058 -3.915 1.00 1.15 C ATOM 1072 CD2 TYR A 67 6.339 -2.004 -2.846 1.00 1.16 C ATOM 1073 CE1 TYR A 67 7.009 -0.599 -5.121 1.00 1.19 C ATOM 1074 CE2 TYR A 67 6.464 -2.668 -4.049 1.00 1.13 C ATOM 1075 CZ TYR A 67 6.805 -1.961 -5.183 1.00 0.26 C ATOM 1076 OH TYR A 67 6.922 -2.614 -6.388 1.00 0.32 O ATOM 0 H TYR A 67 8.348 -0.606 -0.119 1.00 0.23 H new ATOM 0 HA TYR A 67 7.950 1.533 -1.929 1.00 0.22 H new ATOM 0 HB2 TYR A 67 6.293 -0.658 -0.644 1.00 0.22 H new ATOM 0 HB3 TYR A 67 5.447 0.634 -1.472 1.00 0.22 H new ATOM 0 HD1 TYR A 67 7.008 1.129 -3.876 1.00 1.15 H new ATOM 0 HD2 TYR A 67 6.055 -2.557 -1.963 1.00 1.16 H new ATOM 0 HE1 TYR A 67 7.272 -0.049 -6.012 1.00 1.19 H new ATOM 0 HE2 TYR A 67 6.296 -3.734 -4.102 1.00 1.13 H new ATOM 0 HH TYR A 67 6.749 -3.570 -6.260 1.00 0.32 H new ATOM 1086 N CYS A 68 7.114 3.419 -0.510 1.00 0.17 N ATOM 1087 CA CYS A 68 6.502 4.546 0.199 1.00 0.17 C ATOM 1088 C CYS A 68 5.587 5.317 -0.749 1.00 0.20 C ATOM 1089 O CYS A 68 5.551 5.050 -1.955 1.00 0.27 O ATOM 1090 CB CYS A 68 7.570 5.480 0.790 1.00 0.16 C ATOM 1091 SG CYS A 68 8.642 6.272 -0.435 1.00 1.61 S ATOM 0 H CYS A 68 7.713 3.692 -1.289 1.00 0.17 H new ATOM 0 HA CYS A 68 5.913 4.151 1.026 1.00 0.17 H new ATOM 0 HB2 CYS A 68 7.073 6.255 1.373 1.00 0.16 H new ATOM 0 HB3 CYS A 68 8.190 4.909 1.481 1.00 0.16 H new ATOM 0 HG CYS A 68 8.783 5.486 -1.461 1.00 1.61 H new ATOM 1097 N LEU A 69 4.841 6.263 -0.196 1.00 0.21 N ATOM 1098 CA LEU A 69 3.887 7.049 -0.977 1.00 0.25 C ATOM 1099 C LEU A 69 4.353 8.499 -1.152 1.00 0.30 C ATOM 1100 O LEU A 69 4.603 9.183 -0.164 1.00 0.41 O ATOM 1101 CB LEU A 69 2.509 7.031 -0.290 1.00 0.36 C ATOM 1102 CG LEU A 69 1.311 7.013 -1.243 1.00 0.48 C ATOM 1103 CD1 LEU A 69 1.330 5.757 -2.108 1.00 0.61 C ATOM 1104 CD2 LEU A 69 0.012 7.109 -0.462 1.00 0.94 C ATOM 0 H LEU A 69 4.876 6.508 0.794 1.00 0.21 H new ATOM 0 HA LEU A 69 3.817 6.596 -1.966 1.00 0.25 H new ATOM 0 HB2 LEU A 69 2.453 6.155 0.356 1.00 0.36 H new ATOM 0 HB3 LEU A 69 2.429 7.907 0.353 1.00 0.36 H new ATOM 0 HG LEU A 69 1.381 7.879 -1.902 1.00 0.48 H new ATOM 0 HD11 LEU A 69 0.470 5.764 -2.778 1.00 0.61 H new ATOM 0 HD12 LEU A 69 2.248 5.734 -2.695 1.00 0.61 H new ATOM 0 HD13 LEU A 69 1.285 4.875 -1.469 1.00 0.61 H new ATOM 0 HD21 LEU A 69 -0.830 7.095 -1.154 1.00 0.94 H new ATOM 0 HD22 LEU A 69 -0.065 6.263 0.221 1.00 0.94 H new ATOM 0 HD23 LEU A 69 -0.002 8.038 0.108 1.00 0.94 H new ATOM 1116 N PRO A 70 4.410 9.012 -2.412 1.00 0.37 N ATOM 1117 CA PRO A 70 4.731 10.427 -2.694 1.00 0.51 C ATOM 1118 C PRO A 70 3.652 11.369 -2.141 1.00 0.71 C ATOM 1119 O PRO A 70 2.961 11.049 -1.170 1.00 1.00 O ATOM 1120 CB PRO A 70 4.766 10.495 -4.241 1.00 0.70 C ATOM 1121 CG PRO A 70 4.851 9.080 -4.690 1.00 0.64 C ATOM 1122 CD PRO A 70 4.109 8.281 -3.657 1.00 0.41 C ATOM 0 HA PRO A 70 5.665 10.739 -2.228 1.00 0.51 H new ATOM 0 HB2 PRO A 70 3.873 10.980 -4.634 1.00 0.70 H new ATOM 0 HB3 PRO A 70 5.622 11.072 -4.591 1.00 0.70 H new ATOM 0 HG2 PRO A 70 4.405 8.955 -5.677 1.00 0.64 H new ATOM 0 HG3 PRO A 70 5.889 8.755 -4.766 1.00 0.64 H new ATOM 0 HD2 PRO A 70 3.039 8.249 -3.860 1.00 0.41 H new ATOM 0 HD3 PRO A 70 4.456 7.249 -3.616 1.00 0.41 H new