USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 381 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 16 GLN : amide:sc= -3.81! K(o=-2.8!,f=0.034) USER MOD Set 1.2: A 24 THR OG1 : rot 92:sc= 1.03 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -125:sc= 1.12 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0386 (180deg=-0.301) USER MOD Single : A 19 SER OG : rot -82:sc= 1.28 USER MOD Single : A 25 MET CE :methyl 137:sc= -0.0158 (180deg=-0.855) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.027) USER MOD Single : A 27 LYS NZ :NH3+ -107:sc= 1.24 (180deg=-0.23) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -7.16! C(o=-7.2!,f=-5.1!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -44:sc= 0.0818 USER MOD Single : A 38 ASN : amide:sc= -1.54! K(o=-1.5!,f=-1) USER MOD Single : A 39 LYS NZ :NH3+ 172:sc= 0.954 (180deg=0.755) USER MOD Single : A 43 LYS NZ :NH3+ -117:sc= 0.00373 (180deg=-0.209) USER MOD Single : A 47 ASN : amide:sc= -1.35! C(o=-1.4!,f=-5.7!) USER MOD Single : A 50 GLN : amide:sc= -0.724 K(o=-0.72,f=-1.6!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 163:sc= -0.0598 (180deg=-0.341) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 1.01 (180deg=1.01) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -9.138 1.915 -0.715 1.00 0.38 N ATOM 95 CA LEU A 8 -8.079 2.340 -1.640 1.00 0.31 C ATOM 96 C LEU A 8 -7.041 3.250 -0.978 1.00 0.29 C ATOM 97 O LEU A 8 -7.337 4.020 -0.059 1.00 0.42 O ATOM 98 CB LEU A 8 -8.671 3.051 -2.866 1.00 0.33 C ATOM 99 CG LEU A 8 -9.415 2.151 -3.857 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.160 2.992 -4.880 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.440 1.212 -4.553 1.00 0.65 C ATOM 0 HA LEU A 8 -7.570 1.428 -1.953 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.357 3.824 -2.519 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -7.863 3.555 -3.396 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.141 1.553 -3.306 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.684 2.338 -5.577 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -10.881 3.631 -4.370 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.450 3.612 -5.428 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -8.983 0.578 -5.254 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.695 1.796 -5.093 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -7.943 0.588 -3.810 1.00 0.65 H new ATOM 112 N VAL A 9 -5.811 3.147 -1.448 1.00 0.16 N ATOM 113 CA VAL A 9 -4.755 4.045 -1.017 1.00 0.14 C ATOM 114 C VAL A 9 -3.955 4.536 -2.210 1.00 0.12 C ATOM 115 O VAL A 9 -3.702 3.790 -3.157 1.00 0.15 O ATOM 116 CB VAL A 9 -3.797 3.403 0.010 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.447 3.338 1.382 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.363 2.017 -0.442 1.00 0.15 C ATOM 0 H VAL A 9 -5.518 2.448 -2.131 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.250 4.882 -0.525 1.00 0.14 H new ATOM 0 HB VAL A 9 -2.908 4.030 0.079 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.756 2.882 2.091 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.696 4.346 1.715 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.356 2.739 1.326 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.689 1.587 0.299 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.240 1.378 -0.549 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.849 2.091 -1.400 1.00 0.15 H new ATOM 128 N LEU A 10 -3.572 5.791 -2.159 1.00 0.11 N ATOM 129 CA LEU A 10 -2.820 6.411 -3.226 1.00 0.10 C ATOM 130 C LEU A 10 -1.339 6.448 -2.867 1.00 0.08 C ATOM 131 O LEU A 10 -0.954 7.048 -1.859 1.00 0.10 O ATOM 132 CB LEU A 10 -3.374 7.822 -3.476 1.00 0.12 C ATOM 133 CG LEU A 10 -2.384 8.835 -4.049 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.135 8.567 -5.521 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.884 10.255 -3.835 1.00 0.17 C ATOM 0 H LEU A 10 -3.773 6.412 -1.375 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.922 5.830 -4.143 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.220 7.744 -4.159 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.759 8.212 -2.534 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.438 8.725 -3.519 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.427 9.299 -5.910 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.724 7.565 -5.644 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.074 8.644 -6.069 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.164 10.961 -4.250 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.845 10.381 -4.333 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.001 10.442 -2.768 1.00 0.17 H new ATOM 146 N ALA A 11 -0.519 5.769 -3.664 1.00 0.07 N ATOM 147 CA ALA A 11 0.923 5.768 -3.460 1.00 0.08 C ATOM 148 C ALA A 11 1.493 7.164 -3.693 1.00 0.08 C ATOM 149 O ALA A 11 1.360 7.724 -4.783 1.00 0.10 O ATOM 150 CB ALA A 11 1.583 4.757 -4.385 1.00 0.10 C ATOM 0 H ALA A 11 -0.831 5.211 -4.459 1.00 0.07 H new ATOM 0 HA ALA A 11 1.132 5.481 -2.429 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.661 4.765 -4.223 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.192 3.762 -4.174 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.370 5.019 -5.421 1.00 0.10 H new ATOM 156 N LEU A 12 2.115 7.727 -2.663 1.00 0.11 N ATOM 157 CA LEU A 12 2.637 9.090 -2.736 1.00 0.11 C ATOM 158 C LEU A 12 4.069 9.114 -3.226 1.00 0.11 C ATOM 159 O LEU A 12 4.478 10.035 -3.930 1.00 0.11 O ATOM 160 CB LEU A 12 2.593 9.750 -1.362 1.00 0.15 C ATOM 161 CG LEU A 12 1.200 9.857 -0.735 1.00 0.13 C ATOM 162 CD1 LEU A 12 1.293 10.432 0.666 1.00 0.14 C ATOM 163 CD2 LEU A 12 0.286 10.716 -1.600 1.00 0.15 C ATOM 0 H LEU A 12 2.271 7.263 -1.768 1.00 0.11 H new ATOM 0 HA LEU A 12 2.008 9.634 -3.441 1.00 0.11 H new ATOM 0 HB2 LEU A 12 3.236 9.187 -0.685 1.00 0.15 H new ATOM 0 HB3 LEU A 12 3.015 10.752 -1.444 1.00 0.15 H new ATOM 0 HG LEU A 12 0.774 8.855 -0.673 1.00 0.13 H new ATOM 0 HD11 LEU A 12 0.295 10.502 1.098 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.912 9.783 1.285 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.740 11.425 0.623 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -0.699 10.780 -1.137 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.708 11.717 -1.693 1.00 0.15 H new ATOM 0 HD23 LEU A 12 0.194 10.267 -2.589 1.00 0.15 H new ATOM 174 N TYR A 13 4.833 8.108 -2.845 1.00 0.14 N ATOM 175 CA TYR A 13 6.258 8.112 -3.103 1.00 0.13 C ATOM 176 C TYR A 13 6.688 6.786 -3.722 1.00 0.15 C ATOM 177 O TYR A 13 6.062 5.751 -3.478 1.00 0.21 O ATOM 178 CB TYR A 13 7.034 8.353 -1.801 1.00 0.15 C ATOM 179 CG TYR A 13 6.455 9.447 -0.919 1.00 0.17 C ATOM 180 CD1 TYR A 13 6.277 10.744 -1.389 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.086 9.175 0.390 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.751 11.732 -0.578 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.561 10.160 1.207 1.00 0.25 C ATOM 184 CZ TYR A 13 5.394 11.435 0.716 1.00 0.24 C ATOM 185 OH TYR A 13 4.870 12.419 1.526 1.00 0.28 O ATOM 0 H TYR A 13 4.491 7.280 -2.357 1.00 0.14 H new ATOM 0 HA TYR A 13 6.479 8.918 -3.803 1.00 0.13 H new ATOM 0 HB2 TYR A 13 7.065 7.423 -1.233 1.00 0.15 H new ATOM 0 HB3 TYR A 13 8.064 8.609 -2.048 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.555 10.983 -2.405 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.211 8.175 0.779 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.621 12.734 -0.960 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.284 9.930 2.225 1.00 0.25 H new ATOM 0 HH TYR A 13 4.670 12.044 2.409 1.00 0.28 H new ATOM 194 N ASP A 14 7.741 6.820 -4.534 1.00 0.15 N ATOM 195 CA ASP A 14 8.295 5.607 -5.122 1.00 0.17 C ATOM 196 C ASP A 14 8.939 4.768 -4.027 1.00 0.15 C ATOM 197 O ASP A 14 9.979 5.139 -3.479 1.00 0.27 O ATOM 198 CB ASP A 14 9.356 5.941 -6.177 1.00 0.24 C ATOM 199 CG ASP A 14 8.982 7.110 -7.066 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.214 8.269 -6.651 1.00 0.97 O ATOM 201 OD2 ASP A 14 8.477 6.885 -8.186 1.00 1.47 O ATOM 0 H ASP A 14 8.227 7.676 -4.799 1.00 0.15 H new ATOM 0 HA ASP A 14 7.485 5.057 -5.601 1.00 0.17 H new ATOM 0 HB2 ASP A 14 10.298 6.164 -5.675 1.00 0.24 H new ATOM 0 HB3 ASP A 14 9.527 5.062 -6.799 1.00 0.24 H new ATOM 205 N TYR A 15 8.333 3.641 -3.703 1.00 0.10 N ATOM 206 CA TYR A 15 8.806 2.837 -2.593 1.00 0.10 C ATOM 207 C TYR A 15 9.504 1.578 -3.075 1.00 0.11 C ATOM 208 O TYR A 15 8.947 0.804 -3.853 1.00 0.18 O ATOM 209 CB TYR A 15 7.658 2.455 -1.652 1.00 0.10 C ATOM 210 CG TYR A 15 8.137 1.830 -0.357 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.979 2.517 0.511 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.734 0.548 -0.002 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.410 1.938 1.692 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.158 -0.033 1.172 1.00 0.17 C ATOM 215 CZ TYR A 15 9.033 0.705 2.022 1.00 0.19 C ATOM 216 OH TYR A 15 9.420 0.067 3.178 1.00 0.22 O ATOM 0 H TYR A 15 7.519 3.264 -4.188 1.00 0.10 H new ATOM 0 HA TYR A 15 9.524 3.448 -2.046 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.071 3.345 -1.424 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.994 1.757 -2.162 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.301 3.517 0.260 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.077 -0.002 -0.659 1.00 0.14 H new ATOM 0 HE1 TYR A 15 10.059 2.493 2.353 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.835 -1.027 1.443 1.00 0.17 H new ATOM 0 HH TYR A 15 9.830 -0.795 2.955 1.00 0.22 H new ATOM 225 N GLN A 16 10.733 1.398 -2.622 1.00 0.17 N ATOM 226 CA GLN A 16 11.455 0.160 -2.836 1.00 0.19 C ATOM 227 C GLN A 16 11.380 -0.680 -1.569 1.00 0.19 C ATOM 228 O GLN A 16 11.889 -0.276 -0.521 1.00 0.24 O ATOM 229 CB GLN A 16 12.914 0.445 -3.219 1.00 0.25 C ATOM 230 CG GLN A 16 13.765 -0.804 -3.431 1.00 0.78 C ATOM 231 CD GLN A 16 13.141 -1.782 -4.411 1.00 0.50 C ATOM 232 OE1 GLN A 16 13.377 -1.708 -5.617 1.00 0.50 O ATOM 233 NE2 GLN A 16 12.343 -2.705 -3.902 1.00 0.45 N ATOM 0 H GLN A 16 11.254 2.102 -2.099 1.00 0.17 H new ATOM 0 HA GLN A 16 11.001 -0.390 -3.660 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.928 1.039 -4.133 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.370 1.052 -2.437 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.749 -0.510 -3.795 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.915 -1.302 -2.473 1.00 0.78 H new ATOM 0 HE21 GLN A 16 12.172 -2.734 -2.897 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.898 -3.389 -4.514 1.00 0.45 H new ATOM 240 N GLU A 17 10.697 -1.820 -1.665 1.00 0.19 N ATOM 241 CA GLU A 17 10.567 -2.745 -0.543 1.00 0.21 C ATOM 242 C GLU A 17 11.931 -3.069 0.068 1.00 0.29 C ATOM 243 O GLU A 17 12.898 -3.366 -0.640 1.00 0.33 O ATOM 244 CB GLU A 17 9.861 -4.030 -0.993 1.00 0.20 C ATOM 245 CG GLU A 17 10.622 -4.829 -2.037 1.00 0.24 C ATOM 246 CD GLU A 17 9.766 -5.881 -2.707 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.894 -5.505 -3.524 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.989 -7.084 -2.458 1.00 0.48 O ATOM 0 H GLU A 17 10.223 -2.125 -2.515 1.00 0.19 H new ATOM 0 HA GLU A 17 9.963 -2.262 0.225 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.692 -4.662 -0.121 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.881 -3.771 -1.394 1.00 0.20 H new ATOM 0 HG2 GLU A 17 11.014 -4.149 -2.794 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.479 -5.310 -1.566 1.00 0.24 H new ATOM 253 N LYS A 18 12.001 -2.972 1.384 1.00 0.35 N ATOM 254 CA LYS A 18 13.226 -3.242 2.121 1.00 0.46 C ATOM 255 C LYS A 18 13.286 -4.711 2.529 1.00 0.44 C ATOM 256 O LYS A 18 14.315 -5.198 2.997 1.00 0.57 O ATOM 257 CB LYS A 18 13.290 -2.341 3.362 1.00 0.58 C ATOM 258 CG LYS A 18 13.055 -0.871 3.049 1.00 1.30 C ATOM 259 CD LYS A 18 12.892 -0.039 4.311 1.00 1.26 C ATOM 260 CE LYS A 18 14.182 0.032 5.111 1.00 2.20 C ATOM 261 NZ LYS A 18 15.276 0.684 4.344 1.00 3.04 N ATOM 0 H LYS A 18 11.212 -2.704 1.973 1.00 0.35 H new ATOM 0 HA LYS A 18 14.082 -3.028 1.481 1.00 0.46 H new ATOM 0 HB2 LYS A 18 12.545 -2.675 4.084 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.266 -2.454 3.835 1.00 0.58 H new ATOM 0 HG2 LYS A 18 13.892 -0.486 2.467 1.00 1.30 H new ATOM 0 HG3 LYS A 18 12.163 -0.770 2.431 1.00 1.30 H new ATOM 0 HD2 LYS A 18 12.574 0.969 4.043 1.00 1.26 H new ATOM 0 HD3 LYS A 18 12.104 -0.468 4.930 1.00 1.26 H new ATOM 0 HE2 LYS A 18 14.007 0.585 6.034 1.00 2.20 H new ATOM 0 HE3 LYS A 18 14.488 -0.975 5.396 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 16.040 0.958 4.994 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 15.646 0.020 3.634 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 14.908 1.531 3.866 1.00 3.04 H new ATOM 271 N SER A 19 12.176 -5.409 2.341 1.00 0.39 N ATOM 272 CA SER A 19 12.080 -6.819 2.675 1.00 0.40 C ATOM 273 C SER A 19 11.037 -7.468 1.765 1.00 0.36 C ATOM 274 O SER A 19 10.137 -6.783 1.282 1.00 0.29 O ATOM 275 CB SER A 19 11.699 -6.975 4.156 1.00 0.42 C ATOM 276 OG SER A 19 10.416 -6.437 4.419 1.00 0.85 O ATOM 0 H SER A 19 11.319 -5.014 1.953 1.00 0.39 H new ATOM 0 HA SER A 19 13.039 -7.313 2.522 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.715 -8.030 4.428 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.440 -6.474 4.779 1.00 0.42 H new ATOM 0 HG SER A 19 10.486 -5.466 4.536 1.00 0.85 H new ATOM 281 N PRO A 20 11.148 -8.783 1.489 1.00 0.45 N ATOM 282 CA PRO A 20 10.187 -9.498 0.629 1.00 0.48 C ATOM 283 C PRO A 20 8.753 -9.474 1.167 1.00 0.42 C ATOM 284 O PRO A 20 7.808 -9.822 0.457 1.00 0.66 O ATOM 285 CB PRO A 20 10.727 -10.935 0.601 1.00 0.62 C ATOM 286 CG PRO A 20 11.629 -11.036 1.783 1.00 0.63 C ATOM 287 CD PRO A 20 12.231 -9.671 1.949 1.00 0.56 C ATOM 0 HA PRO A 20 10.115 -9.031 -0.353 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.917 -11.662 0.661 1.00 0.62 H new ATOM 0 HB3 PRO A 20 11.267 -11.135 -0.325 1.00 0.62 H new ATOM 0 HG2 PRO A 20 11.076 -11.331 2.674 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.401 -11.788 1.624 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.505 -9.472 2.985 1.00 0.56 H new ATOM 0 HD3 PRO A 20 13.135 -9.551 1.351 1.00 0.56 H new ATOM 292 N ALA A 21 8.594 -9.063 2.421 1.00 0.28 N ATOM 293 CA ALA A 21 7.273 -8.943 3.028 1.00 0.24 C ATOM 294 C ALA A 21 6.637 -7.609 2.652 1.00 0.20 C ATOM 295 O ALA A 21 5.435 -7.399 2.830 1.00 0.28 O ATOM 296 CB ALA A 21 7.368 -9.077 4.540 1.00 0.27 C ATOM 0 H ALA A 21 9.365 -8.807 3.038 1.00 0.28 H new ATOM 0 HA ALA A 21 6.643 -9.748 2.649 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.374 -8.985 4.977 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.787 -10.051 4.793 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.012 -8.291 4.935 1.00 0.27 H new ATOM 302 N GLU A 22 7.464 -6.713 2.137 1.00 0.13 N ATOM 303 CA GLU A 22 7.014 -5.415 1.668 1.00 0.13 C ATOM 304 C GLU A 22 6.660 -5.494 0.191 1.00 0.16 C ATOM 305 O GLU A 22 6.839 -6.534 -0.444 1.00 0.26 O ATOM 306 CB GLU A 22 8.111 -4.376 1.891 1.00 0.15 C ATOM 307 CG GLU A 22 8.305 -3.994 3.343 1.00 0.19 C ATOM 308 CD GLU A 22 9.639 -3.331 3.588 1.00 0.26 C ATOM 309 OE1 GLU A 22 9.937 -2.317 2.922 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.386 -3.804 4.464 1.00 0.47 O ATOM 0 H GLU A 22 8.467 -6.867 2.033 1.00 0.13 H new ATOM 0 HA GLU A 22 6.127 -5.119 2.228 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.051 -4.764 1.498 1.00 0.15 H new ATOM 0 HB3 GLU A 22 7.872 -3.480 1.318 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.505 -3.320 3.649 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.225 -4.886 3.965 1.00 0.19 H new ATOM 315 N VAL A 23 6.145 -4.407 -0.354 1.00 0.15 N ATOM 316 CA VAL A 23 5.845 -4.352 -1.773 1.00 0.20 C ATOM 317 C VAL A 23 6.372 -3.066 -2.400 1.00 0.16 C ATOM 318 O VAL A 23 6.169 -1.969 -1.879 1.00 0.19 O ATOM 319 CB VAL A 23 4.323 -4.512 -2.057 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.488 -3.990 -0.906 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.923 -3.796 -3.339 1.00 0.96 C ATOM 0 H VAL A 23 5.927 -3.554 0.161 1.00 0.15 H new ATOM 0 HA VAL A 23 6.356 -5.197 -2.235 1.00 0.20 H new ATOM 0 HB VAL A 23 4.133 -5.579 -2.173 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.430 -4.117 -1.137 1.00 1.19 H new ATOM 0 HG12 VAL A 23 3.731 -4.545 0.000 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.701 -2.932 -0.752 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.854 -3.926 -3.510 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.149 -2.734 -3.248 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.478 -4.215 -4.178 1.00 0.96 H new ATOM 331 N THR A 24 7.082 -3.230 -3.504 1.00 0.17 N ATOM 332 CA THR A 24 7.558 -2.111 -4.301 1.00 0.16 C ATOM 333 C THR A 24 6.393 -1.442 -5.031 1.00 0.13 C ATOM 334 O THR A 24 5.556 -2.119 -5.628 1.00 0.16 O ATOM 335 CB THR A 24 8.607 -2.595 -5.321 1.00 0.23 C ATOM 336 OG1 THR A 24 9.678 -3.253 -4.634 1.00 0.29 O ATOM 337 CG2 THR A 24 9.157 -1.442 -6.143 1.00 0.24 C ATOM 0 H THR A 24 7.345 -4.144 -3.873 1.00 0.17 H new ATOM 0 HA THR A 24 8.019 -1.382 -3.634 1.00 0.16 H new ATOM 0 HB THR A 24 8.120 -3.292 -6.003 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.493 -4.214 -4.584 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.894 -1.820 -6.852 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.343 -0.962 -6.687 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.629 -0.716 -5.481 1.00 0.24 H new ATOM 345 N MET A 25 6.337 -0.118 -4.975 1.00 0.12 N ATOM 346 CA MET A 25 5.245 0.617 -5.597 1.00 0.12 C ATOM 347 C MET A 25 5.744 1.946 -6.154 1.00 0.11 C ATOM 348 O MET A 25 6.731 2.502 -5.668 1.00 0.15 O ATOM 349 CB MET A 25 4.127 0.870 -4.577 1.00 0.12 C ATOM 350 CG MET A 25 4.512 1.871 -3.496 1.00 0.10 C ATOM 351 SD MET A 25 3.249 2.066 -2.229 1.00 0.14 S ATOM 352 CE MET A 25 4.027 3.303 -1.198 1.00 0.15 C ATOM 0 H MET A 25 7.031 0.466 -4.508 1.00 0.12 H new ATOM 0 HA MET A 25 4.851 0.017 -6.417 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.243 1.233 -5.100 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.853 -0.075 -4.107 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.442 1.550 -3.027 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.706 2.839 -3.958 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.289 4.051 -0.907 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.434 2.829 -0.305 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.832 3.785 -1.752 1.00 0.15 H new ATOM 360 N LYS A 26 5.073 2.439 -7.179 1.00 0.14 N ATOM 361 CA LYS A 26 5.368 3.750 -7.729 1.00 0.18 C ATOM 362 C LYS A 26 4.237 4.716 -7.407 1.00 0.15 C ATOM 363 O LYS A 26 3.059 4.352 -7.454 1.00 0.17 O ATOM 364 CB LYS A 26 5.569 3.670 -9.246 1.00 0.29 C ATOM 365 CG LYS A 26 6.888 3.044 -9.676 1.00 1.03 C ATOM 366 CD LYS A 26 8.070 3.936 -9.321 1.00 0.91 C ATOM 367 CE LYS A 26 9.359 3.447 -9.958 1.00 1.19 C ATOM 368 NZ LYS A 26 9.715 2.069 -9.528 1.00 1.82 N ATOM 0 H LYS A 26 4.314 1.947 -7.651 1.00 0.14 H new ATOM 0 HA LYS A 26 6.291 4.113 -7.277 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.750 3.095 -9.678 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.506 4.676 -9.662 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.006 2.073 -9.194 1.00 1.03 H new ATOM 0 HG3 LYS A 26 6.875 2.867 -10.751 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.867 4.956 -9.649 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.189 3.967 -8.238 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.257 3.472 -11.043 1.00 1.19 H new ATOM 0 HE3 LYS A 26 10.170 4.127 -9.698 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.658 1.824 -9.893 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.723 2.021 -8.489 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.014 1.397 -9.901 1.00 1.82 H new ATOM 378 N LYS A 27 4.603 5.939 -7.053 1.00 0.16 N ATOM 379 CA LYS A 27 3.621 6.976 -6.764 1.00 0.14 C ATOM 380 C LYS A 27 2.672 7.183 -7.935 1.00 0.13 C ATOM 381 O LYS A 27 3.034 6.988 -9.099 1.00 0.15 O ATOM 382 CB LYS A 27 4.294 8.301 -6.402 1.00 0.17 C ATOM 383 CG LYS A 27 4.739 9.141 -7.584 1.00 0.20 C ATOM 384 CD LYS A 27 6.006 8.600 -8.221 1.00 0.36 C ATOM 385 CE LYS A 27 6.478 9.459 -9.376 1.00 0.94 C ATOM 386 NZ LYS A 27 7.860 9.093 -9.786 1.00 1.04 N ATOM 0 H LYS A 27 5.573 6.239 -6.959 1.00 0.16 H new ATOM 0 HA LYS A 27 3.045 6.634 -5.904 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.603 8.889 -5.798 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.163 8.091 -5.778 1.00 0.17 H new ATOM 0 HG2 LYS A 27 3.943 9.170 -8.328 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.907 10.167 -7.257 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.793 8.542 -7.469 1.00 0.36 H new ATOM 0 HD3 LYS A 27 5.828 7.585 -8.575 1.00 0.36 H new ATOM 0 HE2 LYS A 27 5.801 9.340 -10.222 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.447 10.510 -9.088 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.521 9.835 -9.479 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.125 8.189 -9.345 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 7.902 8.999 -10.821 1.00 1.04 H new ATOM 396 N GLY A 28 1.458 7.578 -7.610 1.00 0.13 N ATOM 397 CA GLY A 28 0.451 7.788 -8.624 1.00 0.15 C ATOM 398 C GLY A 28 -0.386 6.547 -8.860 1.00 0.14 C ATOM 399 O GLY A 28 -1.460 6.619 -9.462 1.00 0.21 O ATOM 0 H GLY A 28 1.148 7.759 -6.655 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.198 8.611 -8.325 1.00 0.15 H new ATOM 0 HA3 GLY A 28 0.932 8.083 -9.557 1.00 0.15 H new ATOM 403 N ASP A 29 0.109 5.401 -8.402 1.00 0.13 N ATOM 404 CA ASP A 29 -0.637 4.158 -8.510 1.00 0.14 C ATOM 405 C ASP A 29 -1.631 4.034 -7.370 1.00 0.13 C ATOM 406 O ASP A 29 -1.324 4.355 -6.220 1.00 0.20 O ATOM 407 CB ASP A 29 0.294 2.941 -8.534 1.00 0.18 C ATOM 408 CG ASP A 29 0.987 2.766 -9.868 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.295 2.613 -10.897 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.235 2.806 -9.899 1.00 0.87 O ATOM 0 H ASP A 29 1.021 5.310 -7.954 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.180 4.182 -9.455 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.044 3.046 -7.750 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.281 2.043 -8.307 1.00 0.18 H new ATOM 414 N ILE A 30 -2.832 3.592 -7.702 1.00 0.11 N ATOM 415 CA ILE A 30 -3.882 3.408 -6.712 1.00 0.11 C ATOM 416 C ILE A 30 -3.904 1.955 -6.254 1.00 0.11 C ATOM 417 O ILE A 30 -4.307 1.069 -7.008 1.00 0.18 O ATOM 418 CB ILE A 30 -5.268 3.782 -7.286 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.224 5.158 -7.964 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.324 3.761 -6.189 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.782 6.281 -7.052 1.00 0.30 C ATOM 0 H ILE A 30 -3.106 3.352 -8.655 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.670 4.065 -5.869 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.536 3.040 -8.038 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.547 5.109 -8.817 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.214 5.390 -8.355 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.293 4.027 -6.612 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.379 2.762 -5.756 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.057 4.479 -5.413 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.777 7.219 -7.606 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.471 6.360 -6.211 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.778 6.074 -6.680 1.00 0.30 H new ATOM 432 N LEU A 31 -3.461 1.705 -5.029 1.00 0.11 N ATOM 433 CA LEU A 31 -3.360 0.338 -4.539 1.00 0.11 C ATOM 434 C LEU A 31 -4.618 -0.034 -3.773 1.00 0.12 C ATOM 435 O LEU A 31 -5.347 0.835 -3.280 1.00 0.15 O ATOM 436 CB LEU A 31 -2.150 0.135 -3.617 1.00 0.12 C ATOM 437 CG LEU A 31 -0.891 0.969 -3.900 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.276 0.399 -3.124 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.544 1.005 -5.376 1.00 0.14 C ATOM 0 H LEU A 31 -3.169 2.421 -4.364 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.236 -0.301 -5.413 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.468 0.343 -2.595 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.871 -0.918 -3.656 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.097 1.992 -3.585 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.170 0.990 -3.324 1.00 0.18 H new ATOM 0 HD12 LEU A 31 0.053 0.428 -2.057 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.447 -0.633 -3.430 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.353 1.606 -5.524 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.364 -0.009 -5.732 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.371 1.444 -5.934 1.00 0.14 H new ATOM 450 N THR A 32 -4.863 -1.323 -3.662 1.00 0.14 N ATOM 451 CA THR A 32 -5.991 -1.820 -2.903 1.00 0.17 C ATOM 452 C THR A 32 -5.603 -2.016 -1.439 1.00 0.14 C ATOM 453 O THR A 32 -4.597 -2.662 -1.138 1.00 0.16 O ATOM 454 CB THR A 32 -6.523 -3.143 -3.495 1.00 0.25 C ATOM 455 OG1 THR A 32 -7.147 -2.884 -4.763 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.522 -3.810 -2.563 1.00 0.28 C ATOM 0 H THR A 32 -4.291 -2.050 -4.091 1.00 0.14 H new ATOM 0 HA THR A 32 -6.787 -1.078 -2.962 1.00 0.17 H new ATOM 0 HB THR A 32 -5.678 -3.820 -3.624 1.00 0.25 H new ATOM 0 HG1 THR A 32 -7.483 -3.724 -5.140 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.875 -4.738 -3.012 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.041 -4.028 -1.610 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.368 -3.142 -2.398 1.00 0.28 H new ATOM 464 N LEU A 33 -6.390 -1.437 -0.540 1.00 0.14 N ATOM 465 CA LEU A 33 -6.127 -1.556 0.885 1.00 0.15 C ATOM 466 C LEU A 33 -6.530 -2.933 1.393 1.00 0.16 C ATOM 467 O LEU A 33 -7.659 -3.376 1.190 1.00 0.30 O ATOM 468 CB LEU A 33 -6.860 -0.479 1.695 1.00 0.21 C ATOM 469 CG LEU A 33 -5.951 0.505 2.436 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.731 1.272 3.493 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.771 -0.216 3.067 1.00 0.21 C ATOM 0 H LEU A 33 -7.213 -0.882 -0.774 1.00 0.14 H new ATOM 0 HA LEU A 33 -5.055 -1.416 1.022 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.506 0.084 1.021 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.507 -0.970 2.422 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.567 1.219 1.707 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -6.064 1.965 4.006 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.537 1.830 3.017 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.151 0.572 4.215 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.140 0.505 3.587 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.136 -0.958 3.777 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.190 -0.712 2.290 1.00 0.21 H new ATOM 482 N LEU A 34 -5.589 -3.600 2.035 1.00 0.10 N ATOM 483 CA LEU A 34 -5.824 -4.910 2.616 1.00 0.11 C ATOM 484 C LEU A 34 -5.856 -4.821 4.136 1.00 0.13 C ATOM 485 O LEU A 34 -6.599 -5.545 4.800 1.00 0.23 O ATOM 486 CB LEU A 34 -4.722 -5.870 2.168 1.00 0.12 C ATOM 487 CG LEU A 34 -4.727 -6.216 0.674 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.556 -7.119 0.335 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.039 -6.872 0.266 1.00 0.17 C ATOM 0 H LEU A 34 -4.640 -3.250 2.169 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.790 -5.283 2.274 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.756 -5.433 2.420 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.812 -6.794 2.739 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.626 -5.287 0.113 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.575 -7.355 -0.729 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.623 -6.611 0.578 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.628 -8.041 0.912 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -6.013 -7.106 -0.798 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.179 -7.790 0.836 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.865 -6.190 0.468 1.00 0.17 H new ATOM 500 N ASN A 35 -5.045 -3.927 4.676 1.00 0.10 N ATOM 501 CA ASN A 35 -4.959 -3.734 6.115 1.00 0.13 C ATOM 502 C ASN A 35 -4.658 -2.281 6.436 1.00 0.15 C ATOM 503 O ASN A 35 -3.759 -1.683 5.846 1.00 0.16 O ATOM 504 CB ASN A 35 -3.877 -4.648 6.711 1.00 0.15 C ATOM 505 CG ASN A 35 -3.135 -4.025 7.884 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.521 -4.187 9.039 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.078 -3.281 7.591 1.00 0.18 N ATOM 0 H ASN A 35 -4.431 -3.318 4.134 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.919 -3.995 6.559 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.339 -5.580 7.037 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.159 -4.904 5.932 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.556 -2.820 8.337 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.786 -3.169 6.620 1.00 0.18 H new ATOM 513 N SER A 36 -5.424 -1.726 7.356 1.00 0.20 N ATOM 514 CA SER A 36 -5.191 -0.380 7.849 1.00 0.24 C ATOM 515 C SER A 36 -5.432 -0.330 9.351 1.00 0.31 C ATOM 516 O SER A 36 -5.664 0.731 9.929 1.00 0.41 O ATOM 517 CB SER A 36 -6.101 0.608 7.121 1.00 0.29 C ATOM 518 OG SER A 36 -7.423 0.100 7.012 1.00 0.74 O ATOM 0 H SER A 36 -6.224 -2.194 7.782 1.00 0.20 H new ATOM 0 HA SER A 36 -4.156 -0.100 7.656 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.116 1.557 7.657 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.702 0.810 6.127 1.00 0.29 H new ATOM 0 HG SER A 36 -7.986 0.751 6.544 1.00 0.74 H new ATOM 523 N THR A 37 -5.368 -1.498 9.979 1.00 0.30 N ATOM 524 CA THR A 37 -5.601 -1.614 11.406 1.00 0.38 C ATOM 525 C THR A 37 -4.278 -1.505 12.173 1.00 0.38 C ATOM 526 O THR A 37 -4.259 -1.465 13.403 1.00 0.49 O ATOM 527 CB THR A 37 -6.316 -2.948 11.740 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.867 -2.908 13.064 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.368 -4.136 11.623 1.00 0.41 C ATOM 0 H THR A 37 -5.155 -2.381 9.515 1.00 0.30 H new ATOM 0 HA THR A 37 -6.250 -0.795 11.715 1.00 0.38 H new ATOM 0 HB THR A 37 -7.120 -3.074 11.015 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.215 -2.511 13.678 1.00 0.53 H new ATOM 0 HG21 THR A 37 -5.904 -5.054 11.864 1.00 0.41 H new ATOM 0 HG22 THR A 37 -4.985 -4.197 10.604 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.537 -4.008 12.317 1.00 0.41 H new ATOM 537 N ASN A 38 -3.177 -1.448 11.431 1.00 0.35 N ATOM 538 CA ASN A 38 -1.856 -1.281 12.025 1.00 0.36 C ATOM 539 C ASN A 38 -1.440 0.181 11.927 1.00 0.41 C ATOM 540 O ASN A 38 -1.634 0.819 10.892 1.00 0.61 O ATOM 541 CB ASN A 38 -0.827 -2.185 11.330 1.00 0.33 C ATOM 542 CG ASN A 38 0.544 -2.148 11.990 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.679 -1.801 13.161 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.572 -2.526 11.244 1.00 0.35 N ATOM 0 H ASN A 38 -3.174 -1.515 10.413 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.898 -1.573 13.074 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.196 -3.211 11.329 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.730 -1.880 10.288 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.512 -2.535 11.639 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.423 -2.808 10.275 1.00 0.35 H new ATOM 550 N LYS A 39 -0.879 0.712 13.002 1.00 0.39 N ATOM 551 CA LYS A 39 -0.534 2.130 13.058 1.00 0.49 C ATOM 552 C LYS A 39 0.743 2.433 12.272 1.00 0.43 C ATOM 553 O LYS A 39 1.046 3.595 11.995 1.00 0.51 O ATOM 554 CB LYS A 39 -0.370 2.592 14.516 1.00 0.64 C ATOM 555 CG LYS A 39 0.945 2.177 15.160 1.00 0.69 C ATOM 556 CD LYS A 39 1.062 2.696 16.580 1.00 0.97 C ATOM 557 CE LYS A 39 2.410 2.338 17.190 1.00 1.29 C ATOM 558 NZ LYS A 39 3.544 2.964 16.458 1.00 1.87 N ATOM 0 H LYS A 39 -0.652 0.187 13.847 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.355 2.680 12.597 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.452 3.678 14.552 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.193 2.190 15.107 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.022 1.090 15.162 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.777 2.554 14.565 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.934 3.778 16.586 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.262 2.277 17.190 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.432 2.658 18.232 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.532 1.255 17.187 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.427 2.805 16.984 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 3.624 2.539 15.512 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.375 3.986 16.365 1.00 1.87 H new ATOM 568 N ASP A 40 1.487 1.396 11.903 1.00 0.36 N ATOM 569 CA ASP A 40 2.780 1.592 11.252 1.00 0.39 C ATOM 570 C ASP A 40 2.768 1.065 9.825 1.00 0.31 C ATOM 571 O ASP A 40 2.866 1.830 8.865 1.00 0.36 O ATOM 572 CB ASP A 40 3.895 0.890 12.036 1.00 0.48 C ATOM 573 CG ASP A 40 3.885 1.220 13.513 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.025 2.406 13.871 1.00 1.37 O ATOM 575 OD2 ASP A 40 3.727 0.286 14.329 1.00 1.92 O ATOM 0 H ASP A 40 1.222 0.421 12.041 1.00 0.36 H new ATOM 0 HA ASP A 40 2.970 2.665 11.230 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.795 -0.188 11.911 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.860 1.172 11.614 1.00 0.48 H new ATOM 579 N TRP A 41 2.642 -0.246 9.694 1.00 0.25 N ATOM 580 CA TRP A 41 2.733 -0.898 8.400 1.00 0.20 C ATOM 581 C TRP A 41 1.364 -1.340 7.902 1.00 0.18 C ATOM 582 O TRP A 41 0.633 -2.049 8.597 1.00 0.25 O ATOM 583 CB TRP A 41 3.672 -2.103 8.488 1.00 0.23 C ATOM 584 CG TRP A 41 5.116 -1.727 8.644 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.787 -1.505 9.813 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.068 -1.528 7.593 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.095 -1.182 9.550 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.293 -1.187 8.197 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.007 -1.605 6.199 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.441 -0.926 7.457 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.147 -1.344 5.467 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.350 -1.007 6.096 1.00 0.19 C ATOM 0 H TRP A 41 2.475 -0.882 10.474 1.00 0.25 H new ATOM 0 HA TRP A 41 3.132 -0.177 7.687 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.374 -2.725 9.332 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.558 -2.709 7.589 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.352 -1.574 10.799 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.805 -0.972 10.251 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.083 -1.864 5.703 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.372 -0.668 7.941 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.110 -1.401 4.389 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.224 -0.807 5.494 1.00 0.19 H new ATOM 602 N TRP A 42 1.022 -0.924 6.699 1.00 0.11 N ATOM 603 CA TRP A 42 -0.234 -1.313 6.083 1.00 0.10 C ATOM 604 C TRP A 42 -0.001 -2.397 5.045 1.00 0.09 C ATOM 605 O TRP A 42 1.126 -2.615 4.619 1.00 0.13 O ATOM 606 CB TRP A 42 -0.905 -0.111 5.430 1.00 0.12 C ATOM 607 CG TRP A 42 -1.507 0.855 6.405 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.522 0.769 7.765 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.184 2.059 6.076 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.159 1.863 8.301 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.576 2.672 7.277 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.486 2.672 4.872 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.259 3.884 7.302 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.165 3.875 4.890 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.545 4.471 6.101 1.00 0.30 C ATOM 0 H TRP A 42 1.600 -0.312 6.124 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.889 -1.702 6.863 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.171 0.415 4.820 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.685 -0.465 4.756 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -1.095 -0.041 8.338 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.298 2.042 9.295 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.196 2.218 3.936 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.552 4.343 8.234 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.407 4.364 3.958 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.074 5.412 6.085 1.00 0.30 H new ATOM 625 N LYS A 43 -1.068 -3.057 4.627 1.00 0.08 N ATOM 626 CA LYS A 43 -0.957 -4.130 3.651 1.00 0.09 C ATOM 627 C LYS A 43 -1.708 -3.724 2.401 1.00 0.08 C ATOM 628 O LYS A 43 -2.872 -3.330 2.474 1.00 0.08 O ATOM 629 CB LYS A 43 -1.514 -5.451 4.197 1.00 0.11 C ATOM 630 CG LYS A 43 -0.922 -6.679 3.517 1.00 0.16 C ATOM 631 CD LYS A 43 -1.413 -7.967 4.166 1.00 0.20 C ATOM 632 CE LYS A 43 -0.954 -9.202 3.399 1.00 0.25 C ATOM 633 NZ LYS A 43 0.522 -9.387 3.436 1.00 1.07 N ATOM 0 H LYS A 43 -2.018 -2.870 4.946 1.00 0.08 H new ATOM 0 HA LYS A 43 0.097 -4.293 3.425 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.317 -5.506 5.268 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.597 -5.461 4.071 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.191 -6.677 2.461 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.166 -6.636 3.569 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.046 -8.019 5.191 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.502 -7.955 4.217 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.437 -10.085 3.818 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.280 -9.122 2.362 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.905 -9.318 2.471 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.949 -8.649 4.032 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.745 -10.323 3.831 1.00 1.07 H new ATOM 643 N VAL A 44 -1.040 -3.790 1.269 1.00 0.11 N ATOM 644 CA VAL A 44 -1.627 -3.367 0.009 1.00 0.12 C ATOM 645 C VAL A 44 -1.303 -4.356 -1.093 1.00 0.13 C ATOM 646 O VAL A 44 -0.288 -5.051 -1.033 1.00 0.20 O ATOM 647 CB VAL A 44 -1.127 -1.968 -0.408 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.675 -0.904 0.528 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.392 -1.924 -0.432 1.00 0.13 C ATOM 0 H VAL A 44 -0.083 -4.135 1.193 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.706 -3.325 0.158 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.491 -1.763 -1.415 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.311 0.076 0.218 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.764 -0.915 0.493 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.343 -1.109 1.546 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.723 -0.929 -0.729 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.778 -2.154 0.561 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.766 -2.658 -1.146 1.00 0.13 H new ATOM 659 N GLU A 45 -2.171 -4.429 -2.089 1.00 0.16 N ATOM 660 CA GLU A 45 -1.942 -5.301 -3.225 1.00 0.17 C ATOM 661 C GLU A 45 -1.701 -4.474 -4.477 1.00 0.17 C ATOM 662 O GLU A 45 -2.448 -3.539 -4.773 1.00 0.18 O ATOM 663 CB GLU A 45 -3.123 -6.246 -3.437 1.00 0.24 C ATOM 664 CG GLU A 45 -2.854 -7.329 -4.474 1.00 0.36 C ATOM 665 CD GLU A 45 -4.013 -8.292 -4.640 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.092 -9.276 -3.874 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.862 -8.067 -5.531 1.00 0.77 O ATOM 0 H GLU A 45 -3.039 -3.895 -2.132 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.058 -5.904 -3.020 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.376 -6.718 -2.487 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.992 -5.665 -3.746 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.639 -6.860 -5.434 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -1.963 -7.887 -4.185 1.00 0.36 H new ATOM 672 N VAL A 46 -0.642 -4.820 -5.191 1.00 0.20 N ATOM 673 CA VAL A 46 -0.249 -4.118 -6.403 1.00 0.23 C ATOM 674 C VAL A 46 0.289 -5.143 -7.386 1.00 0.32 C ATOM 675 O VAL A 46 1.022 -6.033 -6.973 1.00 0.39 O ATOM 676 CB VAL A 46 0.856 -3.063 -6.136 1.00 0.24 C ATOM 677 CG1 VAL A 46 0.647 -1.816 -6.979 1.00 0.27 C ATOM 678 CG2 VAL A 46 0.953 -2.708 -4.663 1.00 0.25 C ATOM 0 H VAL A 46 -0.029 -5.598 -4.946 1.00 0.20 H new ATOM 0 HA VAL A 46 -1.121 -3.595 -6.795 1.00 0.23 H new ATOM 0 HB VAL A 46 1.804 -3.514 -6.429 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.439 -1.097 -6.768 1.00 0.27 H new ATOM 0 HG12 VAL A 46 0.672 -2.083 -8.036 1.00 0.27 H new ATOM 0 HG13 VAL A 46 -0.319 -1.373 -6.739 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.739 -1.966 -4.518 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.001 -2.299 -4.324 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.189 -3.603 -4.088 1.00 0.25 H new ATOM 688 N ASN A 47 -0.084 -5.015 -8.664 1.00 0.46 N ATOM 689 CA ASN A 47 0.288 -5.965 -9.730 1.00 0.62 C ATOM 690 C ASN A 47 -0.083 -7.411 -9.363 1.00 0.56 C ATOM 691 O ASN A 47 -1.126 -7.902 -9.795 1.00 0.64 O ATOM 692 CB ASN A 47 1.775 -5.830 -10.195 1.00 0.79 C ATOM 693 CG ASN A 47 2.833 -6.021 -9.113 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.252 -7.142 -8.826 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.309 -4.923 -8.544 1.00 0.84 N ATOM 0 H ASN A 47 -0.660 -4.241 -8.996 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.310 -5.690 -10.598 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.956 -6.559 -10.985 1.00 0.79 H new ATOM 0 HB3 ASN A 47 1.909 -4.842 -10.636 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.047 -4.991 -7.843 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.937 -4.010 -8.807 1.00 0.84 H new ATOM 701 N ASP A 48 0.748 -8.087 -8.584 1.00 0.53 N ATOM 702 CA ASP A 48 0.433 -9.423 -8.088 1.00 0.55 C ATOM 703 C ASP A 48 1.151 -9.662 -6.759 1.00 0.54 C ATOM 704 O ASP A 48 1.229 -10.781 -6.255 1.00 0.72 O ATOM 705 CB ASP A 48 0.820 -10.493 -9.115 1.00 0.68 C ATOM 706 CG ASP A 48 0.337 -11.879 -8.727 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.894 -12.079 -8.623 1.00 2.13 O ATOM 708 OD2 ASP A 48 1.182 -12.778 -8.529 1.00 1.63 O ATOM 0 H ASP A 48 1.654 -7.731 -8.278 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.643 -9.493 -7.926 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.403 -10.226 -10.086 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.904 -10.508 -9.227 1.00 0.68 H new ATOM 712 N ARG A 49 1.658 -8.587 -6.184 1.00 0.43 N ATOM 713 CA ARG A 49 2.362 -8.648 -4.915 1.00 0.48 C ATOM 714 C ARG A 49 1.607 -7.850 -3.860 1.00 0.34 C ATOM 715 O ARG A 49 1.410 -6.641 -3.995 1.00 0.31 O ATOM 716 CB ARG A 49 3.797 -8.132 -5.085 1.00 0.65 C ATOM 717 CG ARG A 49 4.529 -7.837 -3.781 1.00 1.12 C ATOM 718 CD ARG A 49 6.046 -7.915 -3.936 1.00 1.33 C ATOM 719 NE ARG A 49 6.553 -7.125 -5.067 1.00 1.21 N ATOM 720 CZ ARG A 49 7.033 -7.670 -6.185 1.00 1.15 C ATOM 721 NH1 ARG A 49 7.087 -8.991 -6.303 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.459 -6.902 -7.178 1.00 1.51 N ATOM 0 H ARG A 49 1.594 -7.650 -6.581 1.00 0.43 H new ATOM 0 HA ARG A 49 2.414 -9.684 -4.580 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.369 -8.870 -5.648 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.772 -7.222 -5.685 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.253 -6.843 -3.429 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.207 -8.546 -3.018 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.517 -7.566 -3.017 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.338 -8.957 -4.069 1.00 1.33 H new ATOM 0 HE ARG A 49 6.537 -6.108 -4.993 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.762 -9.585 -5.540 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.453 -9.412 -7.157 1.00 1.54 H new ATOM 0 HH21 ARG A 49 7.421 -5.887 -7.090 1.00 1.51 H new ATOM 0 HH22 ARG A 49 7.825 -7.327 -8.030 1.00 1.51 H new ATOM 733 N GLN A 50 1.156 -8.543 -2.829 1.00 0.32 N ATOM 734 CA GLN A 50 0.446 -7.909 -1.736 1.00 0.28 C ATOM 735 C GLN A 50 1.225 -8.068 -0.438 1.00 0.29 C ATOM 736 O GLN A 50 1.300 -9.152 0.142 1.00 0.61 O ATOM 737 CB GLN A 50 -0.984 -8.471 -1.603 1.00 0.45 C ATOM 738 CG GLN A 50 -1.075 -9.991 -1.522 1.00 0.79 C ATOM 739 CD GLN A 50 -2.028 -10.479 -0.441 1.00 1.58 C ATOM 740 OE1 GLN A 50 -1.638 -10.660 0.709 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.278 -10.724 -0.808 1.00 1.90 N ATOM 0 H GLN A 50 1.271 -9.551 -2.727 1.00 0.32 H new ATOM 0 HA GLN A 50 0.359 -6.844 -1.953 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -1.443 -8.047 -0.710 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.572 -8.132 -2.456 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.400 -10.381 -2.487 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.082 -10.398 -1.332 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.567 -10.562 -1.773 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -3.950 -11.074 -0.126 1.00 1.90 H new ATOM 748 N GLY A 51 1.821 -6.977 -0.006 1.00 0.16 N ATOM 749 CA GLY A 51 2.648 -7.000 1.176 1.00 0.14 C ATOM 750 C GLY A 51 2.460 -5.753 2.007 1.00 0.13 C ATOM 751 O GLY A 51 1.411 -5.115 1.937 1.00 0.18 O ATOM 0 H GLY A 51 1.747 -6.065 -0.457 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.405 -7.878 1.775 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.695 -7.092 0.887 1.00 0.14 H new ATOM 755 N PHE A 52 3.468 -5.398 2.782 1.00 0.09 N ATOM 756 CA PHE A 52 3.379 -4.236 3.648 1.00 0.09 C ATOM 757 C PHE A 52 4.054 -3.011 3.045 1.00 0.10 C ATOM 758 O PHE A 52 5.033 -3.112 2.303 1.00 0.13 O ATOM 759 CB PHE A 52 3.982 -4.536 5.020 1.00 0.11 C ATOM 760 CG PHE A 52 3.066 -5.313 5.924 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.127 -4.654 6.698 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.146 -6.693 6.005 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.286 -5.351 7.541 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.302 -7.398 6.845 1.00 0.34 C ATOM 765 CZ PHE A 52 1.371 -6.724 7.615 1.00 0.30 C ATOM 0 H PHE A 52 4.357 -5.896 2.830 1.00 0.09 H new ATOM 0 HA PHE A 52 2.319 -4.009 3.760 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.907 -5.096 4.886 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.246 -3.596 5.505 1.00 0.11 H new ATOM 0 HD1 PHE A 52 2.051 -3.578 6.641 1.00 0.27 H new ATOM 0 HD2 PHE A 52 3.873 -7.223 5.408 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.562 -4.821 8.142 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.370 -8.474 6.899 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.713 -7.273 8.272 1.00 0.30 H new ATOM 774 N VAL A 53 3.481 -1.861 3.364 1.00 0.09 N ATOM 775 CA VAL A 53 4.047 -0.562 3.021 1.00 0.10 C ATOM 776 C VAL A 53 3.913 0.378 4.215 1.00 0.09 C ATOM 777 O VAL A 53 3.032 0.187 5.058 1.00 0.12 O ATOM 778 CB VAL A 53 3.343 0.083 1.803 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.625 -0.698 0.529 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.842 0.194 2.043 1.00 0.13 C ATOM 0 H VAL A 53 2.600 -1.801 3.874 1.00 0.09 H new ATOM 0 HA VAL A 53 5.094 -0.722 2.761 1.00 0.10 H new ATOM 0 HB VAL A 53 3.747 1.088 1.678 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.118 -0.221 -0.310 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.699 -0.714 0.342 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.261 -1.719 0.640 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.367 0.650 1.174 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.425 -0.800 2.204 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.659 0.811 2.922 1.00 0.13 H new ATOM 790 N PRO A 54 4.790 1.384 4.326 1.00 0.11 N ATOM 791 CA PRO A 54 4.685 2.396 5.376 1.00 0.11 C ATOM 792 C PRO A 54 3.439 3.261 5.196 1.00 0.12 C ATOM 793 O PRO A 54 3.162 3.748 4.097 1.00 0.12 O ATOM 794 CB PRO A 54 5.959 3.229 5.212 1.00 0.12 C ATOM 795 CG PRO A 54 6.399 2.995 3.806 1.00 0.28 C ATOM 796 CD PRO A 54 5.953 1.603 3.452 1.00 0.18 C ATOM 0 HA PRO A 54 4.592 1.956 6.369 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.765 4.286 5.393 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.726 2.920 5.922 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.956 3.729 3.132 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.481 3.092 3.716 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.685 1.523 2.399 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.738 0.870 3.637 1.00 0.18 H new ATOM 801 N ALA A 55 2.698 3.455 6.280 1.00 0.13 N ATOM 802 CA ALA A 55 1.447 4.202 6.235 1.00 0.16 C ATOM 803 C ALA A 55 1.672 5.667 5.870 1.00 0.17 C ATOM 804 O ALA A 55 0.766 6.343 5.396 1.00 0.30 O ATOM 805 CB ALA A 55 0.729 4.092 7.569 1.00 0.20 C ATOM 0 H ALA A 55 2.943 3.103 7.206 1.00 0.13 H new ATOM 0 HA ALA A 55 0.825 3.765 5.454 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.205 4.653 7.527 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.514 3.045 7.781 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.362 4.499 8.357 1.00 0.20 H new ATOM 811 N ALA A 56 2.890 6.148 6.083 1.00 0.12 N ATOM 812 CA ALA A 56 3.231 7.531 5.773 1.00 0.13 C ATOM 813 C ALA A 56 3.613 7.704 4.302 1.00 0.14 C ATOM 814 O ALA A 56 3.986 8.800 3.874 1.00 0.27 O ATOM 815 CB ALA A 56 4.369 7.996 6.666 1.00 0.14 C ATOM 0 H ALA A 56 3.659 5.601 6.469 1.00 0.12 H new ATOM 0 HA ALA A 56 2.348 8.142 5.959 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.618 9.030 6.429 1.00 0.14 H new ATOM 0 HB2 ALA A 56 4.064 7.927 7.710 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.242 7.365 6.501 1.00 0.14 H new ATOM 821 N TYR A 57 3.529 6.625 3.534 1.00 0.10 N ATOM 822 CA TYR A 57 3.883 6.669 2.115 1.00 0.11 C ATOM 823 C TYR A 57 2.660 6.519 1.228 1.00 0.11 C ATOM 824 O TYR A 57 2.731 6.715 0.011 1.00 0.16 O ATOM 825 CB TYR A 57 4.913 5.587 1.777 1.00 0.12 C ATOM 826 CG TYR A 57 6.345 6.013 2.016 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.705 6.733 3.149 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.337 5.688 1.105 1.00 0.19 C ATOM 829 CE1 TYR A 57 8.014 7.113 3.365 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.651 6.060 1.315 1.00 0.26 C ATOM 831 CZ TYR A 57 8.985 6.774 2.448 1.00 0.31 C ATOM 832 OH TYR A 57 10.293 7.145 2.665 1.00 0.39 O ATOM 0 H TYR A 57 3.221 5.711 3.865 1.00 0.10 H new ATOM 0 HA TYR A 57 4.322 7.648 1.922 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.703 4.699 2.374 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.798 5.303 0.731 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.948 6.999 3.872 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.079 5.134 0.215 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.276 7.674 4.250 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.412 5.794 0.597 1.00 0.26 H new ATOM 0 HH TYR A 57 10.850 6.827 1.924 1.00 0.39 H new ATOM 841 N VAL A 58 1.543 6.164 1.835 1.00 0.10 N ATOM 842 CA VAL A 58 0.299 6.022 1.110 1.00 0.09 C ATOM 843 C VAL A 58 -0.761 6.949 1.686 1.00 0.12 C ATOM 844 O VAL A 58 -0.750 7.264 2.875 1.00 0.18 O ATOM 845 CB VAL A 58 -0.197 4.563 1.134 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.812 3.662 0.444 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.429 4.090 2.561 1.00 0.18 C ATOM 0 H VAL A 58 1.474 5.968 2.834 1.00 0.10 H new ATOM 0 HA VAL A 58 0.483 6.299 0.072 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.146 4.515 0.601 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.455 2.632 0.465 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.938 3.982 -0.591 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.769 3.724 0.962 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.779 3.058 2.550 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.504 4.151 3.121 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.179 4.722 3.036 1.00 0.18 H new ATOM 857 N LYS A 59 -1.660 7.400 0.835 1.00 0.10 N ATOM 858 CA LYS A 59 -2.701 8.323 1.245 1.00 0.14 C ATOM 859 C LYS A 59 -4.055 7.630 1.217 1.00 0.13 C ATOM 860 O LYS A 59 -4.334 6.837 0.319 1.00 0.13 O ATOM 861 CB LYS A 59 -2.718 9.537 0.316 1.00 0.20 C ATOM 862 CG LYS A 59 -3.644 10.659 0.763 1.00 0.26 C ATOM 863 CD LYS A 59 -3.652 11.801 -0.241 1.00 0.72 C ATOM 864 CE LYS A 59 -4.459 12.988 0.262 1.00 0.75 C ATOM 865 NZ LYS A 59 -3.872 13.573 1.497 1.00 1.40 N ATOM 0 H LYS A 59 -1.691 7.141 -0.151 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.496 8.656 2.262 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.705 9.930 0.233 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.016 9.212 -0.681 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.656 10.272 0.885 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.325 11.030 1.737 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.628 12.116 -0.442 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.069 11.452 -1.186 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.505 13.751 -0.515 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.483 12.673 0.461 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -4.259 14.526 1.648 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.107 12.971 2.312 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -2.839 13.631 1.396 1.00 1.40 H new ATOM 875 N LYS A 60 -4.887 7.926 2.199 1.00 0.19 N ATOM 876 CA LYS A 60 -6.229 7.365 2.244 1.00 0.26 C ATOM 877 C LYS A 60 -7.106 8.023 1.196 1.00 0.30 C ATOM 878 O LYS A 60 -7.437 9.202 1.305 1.00 0.43 O ATOM 879 CB LYS A 60 -6.878 7.549 3.621 1.00 0.37 C ATOM 880 CG LYS A 60 -6.308 6.667 4.720 1.00 0.58 C ATOM 881 CD LYS A 60 -6.881 5.253 4.667 1.00 0.38 C ATOM 882 CE LYS A 60 -8.405 5.263 4.627 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.989 3.896 4.650 1.00 1.32 N ATOM 0 H LYS A 60 -4.660 8.549 2.974 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.139 6.297 2.044 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -6.772 8.592 3.920 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -7.946 7.350 3.533 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.223 6.623 4.625 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -6.525 7.111 5.692 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.497 4.738 3.786 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.544 4.691 5.538 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.783 5.829 5.478 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.737 5.780 3.727 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.027 3.961 4.621 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.653 3.361 3.824 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.697 3.408 5.521 1.00 1.32 H new ATOM 893 N LEU A 61 -7.488 7.262 0.186 1.00 0.26 N ATOM 894 CA LEU A 61 -8.454 7.733 -0.790 1.00 0.31 C ATOM 895 C LEU A 61 -9.848 7.356 -0.303 1.00 0.43 C ATOM 896 O LEU A 61 -10.744 7.033 -1.082 1.00 0.60 O ATOM 897 CB LEU A 61 -8.166 7.119 -2.164 1.00 0.29 C ATOM 898 CG LEU A 61 -6.848 7.538 -2.836 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.614 6.675 -4.062 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.876 9.007 -3.237 1.00 0.35 C ATOM 0 H LEU A 61 -7.144 6.316 0.020 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.386 8.816 -0.896 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.167 6.034 -2.061 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -8.988 7.376 -2.833 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.036 7.399 -2.122 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.680 6.969 -4.541 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.555 5.628 -3.764 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.439 6.807 -4.763 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.930 9.273 -3.709 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.693 9.177 -3.938 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.025 9.623 -2.350 1.00 0.35 H new ATOM 911 N ASP A 62 -10.011 7.439 1.010 1.00 0.49 N ATOM 912 CA ASP A 62 -11.199 6.959 1.688 1.00 0.64 C ATOM 913 C ASP A 62 -11.586 7.914 2.810 1.00 0.71 C ATOM 914 O ASP A 62 -11.058 7.770 3.933 1.00 1.41 O ATOM 915 CB ASP A 62 -10.922 5.560 2.238 1.00 0.72 C ATOM 916 CG ASP A 62 -12.017 5.040 3.142 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.197 5.053 2.733 1.00 1.00 O ATOM 918 OD2 ASP A 62 -11.694 4.604 4.267 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.389 8.831 2.562 1.00 1.24 O ATOM 0 H ASP A 62 -9.315 7.845 1.636 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.032 6.911 0.987 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -10.791 4.870 1.405 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -9.982 5.575 2.790 1.00 0.72 H new