USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 374 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 SER OG : rot 150:sc= -0.241 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -150:sc= 0.217 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 42:sc= 1.18 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.58) USER MOD Single : A 57 THR OG1 : rot 25:sc= 0.275 USER MOD Single : A 58 ASN : amide:sc= -4.52! C(o=-4.5!,f=-8.8!) USER MOD Single : A 59 ASN : amide:sc= -4.49! C(o=-4.5!,f=-3.1!) USER MOD Single : A 63 HIS : no HD1:sc= -5.49 K(o=-5.5,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLY A 5 6.867 -0.324 9.174 1.00 0.00 N ATOM 72 CA GLY A 5 5.954 0.624 9.882 1.00 0.00 C ATOM 73 C GLY A 5 6.388 2.072 9.627 1.00 0.00 C ATOM 74 O GLY A 5 6.024 2.970 10.363 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.930 0.478 9.538 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.963 0.418 10.952 1.00 0.00 H new ATOM 78 N SER A 6 7.159 2.311 8.591 1.00 0.00 N ATOM 79 CA SER A 6 7.610 3.701 8.293 1.00 0.00 C ATOM 80 C SER A 6 6.603 4.373 7.358 1.00 0.00 C ATOM 81 O SER A 6 5.798 3.715 6.726 1.00 0.00 O ATOM 82 CB SER A 6 8.982 3.659 7.619 1.00 0.00 C ATOM 83 OG SER A 6 9.274 4.936 7.067 1.00 0.00 O ATOM 0 H SER A 6 7.493 1.600 7.941 1.00 0.00 H new ATOM 0 HA SER A 6 7.679 4.268 9.222 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.747 3.380 8.343 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.992 2.901 6.836 1.00 0.00 H new ATOM 0 HG SER A 6 10.243 5.082 7.074 1.00 0.00 H new ATOM 89 N LYS A 7 6.646 5.678 7.262 1.00 0.00 N ATOM 90 CA LYS A 7 5.697 6.399 6.365 1.00 0.00 C ATOM 91 C LYS A 7 6.201 6.312 4.924 1.00 0.00 C ATOM 92 O LYS A 7 7.261 6.814 4.599 1.00 0.00 O ATOM 93 CB LYS A 7 5.608 7.867 6.788 1.00 0.00 C ATOM 94 CG LYS A 7 4.636 8.004 7.961 1.00 0.00 C ATOM 95 CD LYS A 7 3.198 7.979 7.438 1.00 0.00 C ATOM 96 CE LYS A 7 2.277 7.379 8.502 1.00 0.00 C ATOM 97 NZ LYS A 7 1.882 8.439 9.472 1.00 0.00 N ATOM 0 H LYS A 7 7.300 6.275 7.768 1.00 0.00 H new ATOM 0 HA LYS A 7 4.709 5.943 6.435 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.594 8.234 7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.271 8.478 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.790 7.192 8.671 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.824 8.935 8.496 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.873 8.989 7.189 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.143 7.391 6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.391 6.952 8.032 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.785 6.567 9.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.256 8.032 10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.732 8.826 9.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.382 9.200 8.970 1.00 0.00 H new ATOM 111 N VAL A 8 5.452 5.675 4.059 1.00 0.00 N ATOM 112 CA VAL A 8 5.889 5.549 2.639 1.00 0.00 C ATOM 113 C VAL A 8 4.877 6.236 1.720 1.00 0.00 C ATOM 114 O VAL A 8 3.694 5.952 1.763 1.00 0.00 O ATOM 115 CB VAL A 8 6.011 4.065 2.262 1.00 0.00 C ATOM 116 CG1 VAL A 8 7.024 3.389 3.187 1.00 0.00 C ATOM 117 CG2 VAL A 8 4.651 3.367 2.406 1.00 0.00 C ATOM 0 H VAL A 8 4.557 5.237 4.277 1.00 0.00 H new ATOM 0 HA VAL A 8 6.860 6.029 2.521 1.00 0.00 H new ATOM 0 HB VAL A 8 6.343 3.989 1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.113 2.336 2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.995 3.873 3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.688 3.476 4.220 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.751 2.316 2.136 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.309 3.445 3.438 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.926 3.844 1.746 1.00 0.00 H new ATOM 127 N LYS A 9 5.339 7.126 0.881 1.00 0.00 N ATOM 128 CA LYS A 9 4.416 7.824 -0.054 1.00 0.00 C ATOM 129 C LYS A 9 4.116 6.892 -1.225 1.00 0.00 C ATOM 130 O LYS A 9 5.015 6.391 -1.872 1.00 0.00 O ATOM 131 CB LYS A 9 5.079 9.103 -0.571 1.00 0.00 C ATOM 132 CG LYS A 9 4.069 9.904 -1.396 1.00 0.00 C ATOM 133 CD LYS A 9 4.736 11.177 -1.927 1.00 0.00 C ATOM 134 CE LYS A 9 5.259 10.927 -3.343 1.00 0.00 C ATOM 135 NZ LYS A 9 5.292 12.215 -4.093 1.00 0.00 N ATOM 0 H LYS A 9 6.319 7.398 0.805 1.00 0.00 H new ATOM 0 HA LYS A 9 3.492 8.087 0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.438 9.703 0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.947 8.854 -1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.701 9.300 -2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.206 10.162 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.021 12.000 -1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.556 11.471 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.257 10.491 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.619 10.210 -3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.647 12.047 -5.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.332 12.613 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.920 12.885 -3.604 1.00 0.00 H new ATOM 149 N ILE A 10 2.861 6.647 -1.490 1.00 0.00 N ATOM 150 CA ILE A 10 2.492 5.737 -2.611 1.00 0.00 C ATOM 151 C ILE A 10 2.726 6.448 -3.946 1.00 0.00 C ATOM 152 O ILE A 10 2.313 7.576 -4.135 1.00 0.00 O ATOM 153 CB ILE A 10 1.014 5.348 -2.486 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.700 4.820 -1.070 1.00 0.00 C ATOM 155 CG2 ILE A 10 0.691 4.264 -3.513 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.693 3.722 -0.656 1.00 0.00 C ATOM 0 H ILE A 10 2.073 7.040 -0.976 1.00 0.00 H new ATOM 0 HA ILE A 10 3.108 4.839 -2.569 1.00 0.00 H new ATOM 0 HB ILE A 10 0.405 6.233 -2.668 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.742 5.641 -0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.316 4.425 -1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.359 3.984 -3.428 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.885 4.644 -4.516 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.316 3.390 -3.328 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.448 3.369 0.346 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.631 2.891 -1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.705 4.126 -0.660 1.00 0.00 H new ATOM 168 N LEU A 11 3.386 5.795 -4.874 1.00 0.00 N ATOM 169 CA LEU A 11 3.648 6.436 -6.199 1.00 0.00 C ATOM 170 C LEU A 11 3.054 5.578 -7.321 1.00 0.00 C ATOM 171 O LEU A 11 3.528 5.601 -8.441 1.00 0.00 O ATOM 172 CB LEU A 11 5.162 6.574 -6.425 1.00 0.00 C ATOM 173 CG LEU A 11 5.682 7.902 -5.852 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.961 9.085 -6.505 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.450 7.931 -4.341 1.00 0.00 C ATOM 0 H LEU A 11 3.753 4.849 -4.770 1.00 0.00 H new ATOM 0 HA LEU A 11 3.185 7.423 -6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.682 5.741 -5.952 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.381 6.523 -7.492 1.00 0.00 H new ATOM 0 HG LEU A 11 6.749 7.983 -6.062 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.341 10.018 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.137 9.070 -7.581 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.891 9.011 -6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.819 8.873 -3.934 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.384 7.839 -4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.982 7.102 -3.875 1.00 0.00 H new ATOM 187 N ARG A 12 2.022 4.827 -7.032 1.00 0.00 N ATOM 188 CA ARG A 12 1.396 3.971 -8.084 1.00 0.00 C ATOM 189 C ARG A 12 0.308 4.768 -8.806 1.00 0.00 C ATOM 190 O ARG A 12 -0.707 5.109 -8.231 1.00 0.00 O ATOM 191 CB ARG A 12 0.777 2.734 -7.433 1.00 0.00 C ATOM 192 CG ARG A 12 0.870 1.549 -8.396 1.00 0.00 C ATOM 193 CD ARG A 12 -0.069 1.779 -9.582 1.00 0.00 C ATOM 194 NE ARG A 12 -0.085 0.564 -10.445 1.00 0.00 N ATOM 195 CZ ARG A 12 0.076 0.675 -11.735 1.00 0.00 C ATOM 196 NH1 ARG A 12 0.978 1.488 -12.213 1.00 0.00 N ATOM 197 NH2 ARG A 12 -0.666 -0.025 -12.548 1.00 0.00 N ATOM 0 H ARG A 12 1.586 4.770 -6.112 1.00 0.00 H new ATOM 0 HA ARG A 12 2.156 3.660 -8.801 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.296 2.502 -6.503 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.265 2.927 -7.177 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.895 1.432 -8.748 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.603 0.626 -7.881 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.075 1.998 -9.226 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.261 2.643 -10.158 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.222 -0.356 -10.026 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.558 2.037 -11.578 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.104 1.574 -13.222 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.372 -0.659 -12.175 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.540 0.062 -13.556 1.00 0.00 H new ATOM 211 N LYS A 13 0.514 5.066 -10.066 1.00 0.00 N ATOM 212 CA LYS A 13 -0.500 5.849 -10.843 1.00 0.00 C ATOM 213 C LYS A 13 -1.876 5.177 -10.748 1.00 0.00 C ATOM 214 O LYS A 13 -2.848 5.791 -10.351 1.00 0.00 O ATOM 215 CB LYS A 13 -0.071 5.917 -12.310 1.00 0.00 C ATOM 216 CG LYS A 13 1.173 6.801 -12.441 1.00 0.00 C ATOM 217 CD LYS A 13 2.427 5.922 -12.439 1.00 0.00 C ATOM 218 CE LYS A 13 3.495 6.554 -13.333 1.00 0.00 C ATOM 219 NZ LYS A 13 4.412 7.383 -12.502 1.00 0.00 N ATOM 0 H LYS A 13 1.345 4.799 -10.593 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.566 6.855 -10.428 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.141 4.915 -12.684 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.881 6.319 -12.918 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.124 7.381 -13.362 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.214 7.514 -11.617 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.806 5.813 -11.423 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.183 4.922 -12.797 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.058 5.777 -13.850 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.025 7.170 -14.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.138 7.813 -13.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.869 8.133 -12.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.870 6.783 -11.787 1.00 0.00 H new ATOM 233 N GLU A 14 -1.960 3.922 -11.111 1.00 0.00 N ATOM 234 CA GLU A 14 -3.267 3.206 -11.043 1.00 0.00 C ATOM 235 C GLU A 14 -3.474 2.659 -9.627 1.00 0.00 C ATOM 236 O GLU A 14 -3.300 1.481 -9.375 1.00 0.00 O ATOM 237 CB GLU A 14 -3.266 2.050 -12.046 1.00 0.00 C ATOM 238 CG GLU A 14 -3.698 2.565 -13.421 1.00 0.00 C ATOM 239 CD GLU A 14 -4.459 1.466 -14.163 1.00 0.00 C ATOM 240 OE1 GLU A 14 -3.808 0.609 -14.739 1.00 0.00 O ATOM 241 OE2 GLU A 14 -5.678 1.501 -14.144 1.00 0.00 O ATOM 0 H GLU A 14 -1.178 3.363 -11.452 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.075 3.895 -11.286 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.271 1.609 -12.107 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.943 1.264 -11.711 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.329 3.447 -13.309 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.825 2.870 -13.998 1.00 0.00 H new ATOM 248 N SER A 15 -3.842 3.511 -8.702 1.00 0.00 N ATOM 249 CA SER A 15 -4.061 3.050 -7.300 1.00 0.00 C ATOM 250 C SER A 15 -5.128 3.921 -6.631 1.00 0.00 C ATOM 251 O SER A 15 -5.142 5.128 -6.781 1.00 0.00 O ATOM 252 CB SER A 15 -2.750 3.153 -6.518 1.00 0.00 C ATOM 253 OG SER A 15 -2.114 1.882 -6.502 1.00 0.00 O ATOM 0 H SER A 15 -4.000 4.506 -8.860 1.00 0.00 H new ATOM 0 HA SER A 15 -4.398 2.013 -7.309 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.096 3.894 -6.977 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.946 3.488 -5.499 1.00 0.00 H new ATOM 0 HG SER A 15 -1.585 1.791 -5.682 1.00 0.00 H new ATOM 259 N TYR A 16 -6.015 3.309 -5.892 1.00 0.00 N ATOM 260 CA TYR A 16 -7.090 4.079 -5.200 1.00 0.00 C ATOM 261 C TYR A 16 -6.477 5.030 -4.158 1.00 0.00 C ATOM 262 O TYR A 16 -7.139 5.932 -3.679 1.00 0.00 O ATOM 263 CB TYR A 16 -8.044 3.088 -4.511 1.00 0.00 C ATOM 264 CG TYR A 16 -9.160 3.820 -3.786 1.00 0.00 C ATOM 265 CD1 TYR A 16 -9.826 4.893 -4.398 1.00 0.00 C ATOM 266 CD2 TYR A 16 -9.528 3.416 -2.496 1.00 0.00 C ATOM 267 CE1 TYR A 16 -10.856 5.556 -3.718 1.00 0.00 C ATOM 268 CE2 TYR A 16 -10.556 4.081 -1.818 1.00 0.00 C ATOM 269 CZ TYR A 16 -11.220 5.151 -2.429 1.00 0.00 C ATOM 270 OH TYR A 16 -12.234 5.806 -1.760 1.00 0.00 O ATOM 0 H TYR A 16 -6.041 2.301 -5.737 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.639 4.676 -5.928 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.470 2.412 -5.253 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.487 2.474 -3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.545 5.207 -5.392 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.017 2.590 -2.024 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.370 6.381 -4.189 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.837 3.768 -0.823 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.361 5.398 -0.878 1.00 0.00 H new ATOM 280 N TRP A 17 -5.227 4.837 -3.796 1.00 0.00 N ATOM 281 CA TRP A 17 -4.597 5.733 -2.781 1.00 0.00 C ATOM 282 C TRP A 17 -3.322 6.363 -3.353 1.00 0.00 C ATOM 283 O TRP A 17 -2.366 6.609 -2.641 1.00 0.00 O ATOM 284 CB TRP A 17 -4.268 4.917 -1.525 1.00 0.00 C ATOM 285 CG TRP A 17 -5.520 4.259 -1.022 1.00 0.00 C ATOM 286 CD1 TRP A 17 -6.732 4.861 -0.931 1.00 0.00 C ATOM 287 CD2 TRP A 17 -5.710 2.893 -0.542 1.00 0.00 C ATOM 288 NE1 TRP A 17 -7.648 3.953 -0.437 1.00 0.00 N ATOM 289 CE2 TRP A 17 -7.068 2.728 -0.178 1.00 0.00 C ATOM 290 CE3 TRP A 17 -4.847 1.792 -0.390 1.00 0.00 C ATOM 291 CZ2 TRP A 17 -7.553 1.517 0.318 1.00 0.00 C ATOM 292 CZ3 TRP A 17 -5.334 0.571 0.111 1.00 0.00 C ATOM 293 CH2 TRP A 17 -6.683 0.435 0.463 1.00 0.00 C ATOM 0 H TRP A 17 -4.623 4.100 -4.160 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.290 6.533 -2.522 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.514 4.164 -1.753 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.849 5.565 -0.755 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.946 5.885 -1.201 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.634 4.163 -0.282 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.805 1.885 -0.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.594 1.418 0.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.663 -0.268 0.225 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -7.050 -0.506 0.846 1.00 0.00 H new ATOM 304 N TYR A 18 -3.310 6.636 -4.634 1.00 0.00 N ATOM 305 CA TYR A 18 -2.111 7.264 -5.266 1.00 0.00 C ATOM 306 C TYR A 18 -1.974 8.705 -4.756 1.00 0.00 C ATOM 307 O TYR A 18 -2.932 9.454 -4.727 1.00 0.00 O ATOM 308 CB TYR A 18 -2.292 7.258 -6.794 1.00 0.00 C ATOM 309 CG TYR A 18 -1.153 7.992 -7.477 1.00 0.00 C ATOM 310 CD1 TYR A 18 0.164 7.537 -7.341 1.00 0.00 C ATOM 311 CD2 TYR A 18 -1.424 9.128 -8.250 1.00 0.00 C ATOM 312 CE1 TYR A 18 1.209 8.220 -7.978 1.00 0.00 C ATOM 313 CE2 TYR A 18 -0.380 9.809 -8.885 1.00 0.00 C ATOM 314 CZ TYR A 18 0.937 9.355 -8.750 1.00 0.00 C ATOM 315 OH TYR A 18 1.966 10.026 -9.378 1.00 0.00 O ATOM 0 H TYR A 18 -4.084 6.449 -5.272 1.00 0.00 H new ATOM 0 HA TYR A 18 -1.211 6.706 -5.008 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.336 6.230 -7.155 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.241 7.728 -7.054 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.374 6.661 -6.746 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.440 9.479 -8.356 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.225 7.870 -7.873 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.590 10.686 -9.480 1.00 0.00 H new ATOM 0 HH TYR A 18 1.604 10.790 -9.873 1.00 0.00 H new ATOM 325 N GLY A 19 -0.787 9.093 -4.365 1.00 0.00 N ATOM 326 CA GLY A 19 -0.576 10.484 -3.865 1.00 0.00 C ATOM 327 C GLY A 19 -0.697 10.530 -2.338 1.00 0.00 C ATOM 328 O GLY A 19 -0.239 11.464 -1.708 1.00 0.00 O ATOM 0 H GLY A 19 0.046 8.505 -4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.408 10.840 -4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.310 11.153 -4.314 1.00 0.00 H new ATOM 332 N ASP A 20 -1.311 9.538 -1.736 1.00 0.00 N ATOM 333 CA ASP A 20 -1.458 9.541 -0.253 1.00 0.00 C ATOM 334 C ASP A 20 -0.371 8.666 0.371 1.00 0.00 C ATOM 335 O ASP A 20 0.180 7.797 -0.272 1.00 0.00 O ATOM 336 CB ASP A 20 -2.833 8.985 0.116 1.00 0.00 C ATOM 337 CG ASP A 20 -3.813 10.140 0.333 1.00 0.00 C ATOM 338 OD1 ASP A 20 -3.774 11.079 -0.444 1.00 0.00 O ATOM 339 OD2 ASP A 20 -4.587 10.065 1.274 1.00 0.00 O ATOM 0 H ASP A 20 -1.714 8.730 -2.210 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.360 10.560 0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.196 8.331 -0.676 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.761 8.381 1.020 1.00 0.00 H new ATOM 344 N VAL A 21 -0.068 8.891 1.623 1.00 0.00 N ATOM 345 CA VAL A 21 0.979 8.074 2.306 1.00 0.00 C ATOM 346 C VAL A 21 0.300 6.953 3.096 1.00 0.00 C ATOM 347 O VAL A 21 -0.884 7.004 3.370 1.00 0.00 O ATOM 348 CB VAL A 21 1.789 8.972 3.253 1.00 0.00 C ATOM 349 CG1 VAL A 21 2.861 8.149 3.975 1.00 0.00 C ATOM 350 CG2 VAL A 21 2.471 10.076 2.442 1.00 0.00 C ATOM 0 H VAL A 21 -0.502 9.608 2.204 1.00 0.00 H new ATOM 0 HA VAL A 21 1.653 7.638 1.569 1.00 0.00 H new ATOM 0 HB VAL A 21 1.115 9.409 3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.428 8.797 4.643 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.384 7.359 4.554 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.534 7.705 3.242 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.047 10.716 3.111 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.138 9.627 1.705 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.715 10.672 1.931 1.00 0.00 H new ATOM 360 N GLY A 22 1.044 5.940 3.458 1.00 0.00 N ATOM 361 CA GLY A 22 0.451 4.807 4.225 1.00 0.00 C ATOM 362 C GLY A 22 1.469 4.288 5.244 1.00 0.00 C ATOM 363 O GLY A 22 2.614 4.698 5.252 1.00 0.00 O ATOM 0 H GLY A 22 2.039 5.850 3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.455 5.135 4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.162 4.006 3.545 1.00 0.00 H new ATOM 367 N THR A 23 1.057 3.389 6.102 1.00 0.00 N ATOM 368 CA THR A 23 1.993 2.836 7.126 1.00 0.00 C ATOM 369 C THR A 23 2.451 1.442 6.696 1.00 0.00 C ATOM 370 O THR A 23 1.662 0.521 6.615 1.00 0.00 O ATOM 371 CB THR A 23 1.278 2.741 8.475 1.00 0.00 C ATOM 372 OG1 THR A 23 0.589 3.957 8.732 1.00 0.00 O ATOM 373 CG2 THR A 23 2.304 2.487 9.581 1.00 0.00 C ATOM 0 H THR A 23 0.109 3.013 6.137 1.00 0.00 H new ATOM 0 HA THR A 23 2.858 3.493 7.219 1.00 0.00 H new ATOM 0 HB THR A 23 0.563 1.918 8.451 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.129 3.896 9.595 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.794 2.419 10.542 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.829 1.553 9.382 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.021 3.308 9.608 1.00 0.00 H new ATOM 381 N VAL A 24 3.723 1.275 6.423 1.00 0.00 N ATOM 382 CA VAL A 24 4.240 -0.064 5.992 1.00 0.00 C ATOM 383 C VAL A 24 3.816 -1.141 7.002 1.00 0.00 C ATOM 384 O VAL A 24 4.242 -1.143 8.142 1.00 0.00 O ATOM 385 CB VAL A 24 5.771 -0.017 5.899 1.00 0.00 C ATOM 386 CG1 VAL A 24 6.297 -1.360 5.381 1.00 0.00 C ATOM 387 CG2 VAL A 24 6.192 1.100 4.937 1.00 0.00 C ATOM 0 H VAL A 24 4.428 2.010 6.480 1.00 0.00 H new ATOM 0 HA VAL A 24 3.824 -0.310 5.015 1.00 0.00 H new ATOM 0 HB VAL A 24 6.186 0.178 6.888 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.384 -1.324 5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.001 -2.155 6.065 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.881 -1.557 4.393 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.280 1.133 4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.775 0.906 3.949 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.822 2.057 5.306 1.00 0.00 H new ATOM 397 N ALA A 25 2.974 -2.050 6.582 1.00 0.00 N ATOM 398 CA ALA A 25 2.502 -3.128 7.499 1.00 0.00 C ATOM 399 C ALA A 25 3.541 -4.249 7.558 1.00 0.00 C ATOM 400 O ALA A 25 3.911 -4.703 8.625 1.00 0.00 O ATOM 401 CB ALA A 25 1.179 -3.692 6.980 1.00 0.00 C ATOM 0 H ALA A 25 2.592 -2.091 5.637 1.00 0.00 H new ATOM 0 HA ALA A 25 2.360 -2.714 8.497 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.832 -4.480 7.649 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.435 -2.896 6.940 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.325 -4.102 5.981 1.00 0.00 H new ATOM 407 N SER A 26 4.011 -4.701 6.422 1.00 0.00 N ATOM 408 CA SER A 26 5.022 -5.798 6.413 1.00 0.00 C ATOM 409 C SER A 26 5.631 -5.938 5.016 1.00 0.00 C ATOM 410 O SER A 26 5.037 -5.556 4.023 1.00 0.00 O ATOM 411 CB SER A 26 4.345 -7.111 6.806 1.00 0.00 C ATOM 412 OG SER A 26 4.476 -7.305 8.209 1.00 0.00 O ATOM 0 H SER A 26 3.737 -4.357 5.502 1.00 0.00 H new ATOM 0 HA SER A 26 5.813 -5.562 7.125 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.292 -7.088 6.527 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.799 -7.943 6.268 1.00 0.00 H new ATOM 0 HG SER A 26 4.314 -6.457 8.673 1.00 0.00 H new ATOM 418 N ILE A 27 6.815 -6.493 4.940 1.00 0.00 N ATOM 419 CA ILE A 27 7.486 -6.677 3.621 1.00 0.00 C ATOM 420 C ILE A 27 7.614 -8.175 3.333 1.00 0.00 C ATOM 421 O ILE A 27 7.457 -8.998 4.216 1.00 0.00 O ATOM 422 CB ILE A 27 8.882 -6.042 3.660 1.00 0.00 C ATOM 423 CG1 ILE A 27 8.795 -4.607 4.210 1.00 0.00 C ATOM 424 CG2 ILE A 27 9.478 -6.016 2.250 1.00 0.00 C ATOM 425 CD1 ILE A 27 7.887 -3.743 3.321 1.00 0.00 C ATOM 0 H ILE A 27 7.348 -6.828 5.743 1.00 0.00 H new ATOM 0 HA ILE A 27 6.897 -6.199 2.839 1.00 0.00 H new ATOM 0 HB ILE A 27 9.522 -6.635 4.313 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.406 -4.625 5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 27 9.792 -4.168 4.257 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.469 -5.564 2.282 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.555 -7.034 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.834 -5.431 1.593 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.837 -2.732 3.725 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.293 -3.710 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.886 -4.173 3.296 1.00 0.00 H new ATOM 527 N TYR A 34 4.856 -7.173 -6.017 1.00 0.00 N ATOM 528 CA TYR A 34 4.776 -6.136 -4.946 1.00 0.00 C ATOM 529 C TYR A 34 4.802 -6.819 -3.565 1.00 0.00 C ATOM 530 O TYR A 34 3.760 -7.156 -3.039 1.00 0.00 O ATOM 531 CB TYR A 34 3.474 -5.349 -5.106 1.00 0.00 C ATOM 532 CG TYR A 34 3.360 -4.822 -6.521 1.00 0.00 C ATOM 533 CD1 TYR A 34 4.412 -4.089 -7.087 1.00 0.00 C ATOM 534 CD2 TYR A 34 2.201 -5.066 -7.267 1.00 0.00 C ATOM 535 CE1 TYR A 34 4.305 -3.602 -8.394 1.00 0.00 C ATOM 536 CE2 TYR A 34 2.093 -4.579 -8.575 1.00 0.00 C ATOM 537 CZ TYR A 34 3.144 -3.847 -9.139 1.00 0.00 C ATOM 538 OH TYR A 34 3.038 -3.367 -10.427 1.00 0.00 O ATOM 0 HA TYR A 34 5.625 -5.458 -5.027 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.622 -5.989 -4.877 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.450 -4.521 -4.397 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.307 -3.900 -6.513 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.389 -5.631 -6.833 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.117 -3.038 -8.828 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.198 -4.768 -9.149 1.00 0.00 H new ATOM 0 HH TYR A 34 2.171 -3.626 -10.802 1.00 0.00 H new ATOM 548 N PRO A 35 5.988 -7.021 -3.014 1.00 0.00 N ATOM 549 CA PRO A 35 6.140 -7.681 -1.701 1.00 0.00 C ATOM 550 C PRO A 35 5.915 -6.703 -0.534 1.00 0.00 C ATOM 551 O PRO A 35 6.093 -7.065 0.613 1.00 0.00 O ATOM 552 CB PRO A 35 7.595 -8.158 -1.711 1.00 0.00 C ATOM 553 CG PRO A 35 8.348 -7.267 -2.728 1.00 0.00 C ATOM 554 CD PRO A 35 7.280 -6.629 -3.633 1.00 0.00 C ATOM 0 HA PRO A 35 5.413 -8.480 -1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 35 8.037 -8.071 -0.719 1.00 0.00 H new ATOM 0 HB3 PRO A 35 7.656 -9.208 -1.997 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.929 -6.500 -2.215 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.050 -7.859 -3.316 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.389 -5.545 -3.673 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.357 -6.995 -4.657 1.00 0.00 H new ATOM 562 N VAL A 36 5.544 -5.471 -0.805 1.00 0.00 N ATOM 563 CA VAL A 36 5.338 -4.494 0.312 1.00 0.00 C ATOM 564 C VAL A 36 3.863 -4.115 0.426 1.00 0.00 C ATOM 565 O VAL A 36 3.331 -3.450 -0.435 1.00 0.00 O ATOM 566 CB VAL A 36 6.143 -3.226 0.027 1.00 0.00 C ATOM 567 CG1 VAL A 36 6.087 -2.301 1.248 1.00 0.00 C ATOM 568 CG2 VAL A 36 7.600 -3.594 -0.270 1.00 0.00 C ATOM 0 H VAL A 36 5.377 -5.104 -1.742 1.00 0.00 H new ATOM 0 HA VAL A 36 5.666 -4.956 1.243 1.00 0.00 H new ATOM 0 HB VAL A 36 5.718 -2.715 -0.837 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.661 -1.397 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.051 -2.035 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.510 -2.813 2.112 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.170 -2.687 -0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.028 -4.107 0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.640 -4.250 -1.140 1.00 0.00 H new ATOM 578 N ILE A 37 3.203 -4.497 1.492 1.00 0.00 N ATOM 579 CA ILE A 37 1.766 -4.115 1.639 1.00 0.00 C ATOM 580 C ILE A 37 1.663 -2.925 2.611 1.00 0.00 C ATOM 581 O ILE A 37 2.012 -3.026 3.773 1.00 0.00 O ATOM 582 CB ILE A 37 0.927 -5.344 2.093 1.00 0.00 C ATOM 583 CG1 ILE A 37 -0.461 -5.259 1.452 1.00 0.00 C ATOM 584 CG2 ILE A 37 0.763 -5.422 3.619 1.00 0.00 C ATOM 585 CD1 ILE A 37 -0.451 -5.992 0.110 1.00 0.00 C ATOM 0 H ILE A 37 3.591 -5.049 2.257 1.00 0.00 H new ATOM 0 HA ILE A 37 1.353 -3.798 0.681 1.00 0.00 H new ATOM 0 HB ILE A 37 1.461 -6.239 1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.206 -5.701 2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.742 -4.216 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.169 -6.299 3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.744 -5.498 4.087 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.259 -4.524 3.977 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.439 -5.931 -0.345 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.282 -5.530 -0.551 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.189 -7.038 0.269 1.00 0.00 H new ATOM 597 N VAL A 38 1.201 -1.800 2.132 1.00 0.00 N ATOM 598 CA VAL A 38 1.082 -0.598 3.009 1.00 0.00 C ATOM 599 C VAL A 38 -0.325 -0.555 3.607 1.00 0.00 C ATOM 600 O VAL A 38 -1.216 -1.232 3.141 1.00 0.00 O ATOM 601 CB VAL A 38 1.331 0.666 2.182 1.00 0.00 C ATOM 602 CG1 VAL A 38 1.424 1.872 3.114 1.00 0.00 C ATOM 603 CG2 VAL A 38 2.642 0.525 1.403 1.00 0.00 C ATOM 0 H VAL A 38 0.900 -1.661 1.167 1.00 0.00 H new ATOM 0 HA VAL A 38 1.819 -0.651 3.810 1.00 0.00 H new ATOM 0 HB VAL A 38 0.508 0.806 1.481 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.601 2.773 2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.491 1.977 3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.247 1.728 3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.815 1.427 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.467 0.383 2.101 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.579 -0.335 0.737 1.00 0.00 H new ATOM 613 N ARG A 39 -0.528 0.232 4.632 1.00 0.00 N ATOM 614 CA ARG A 39 -1.878 0.319 5.264 1.00 0.00 C ATOM 615 C ARG A 39 -2.491 1.689 4.966 1.00 0.00 C ATOM 616 O ARG A 39 -1.788 2.674 4.826 1.00 0.00 O ATOM 617 CB ARG A 39 -1.750 0.143 6.780 1.00 0.00 C ATOM 618 CG ARG A 39 -0.966 -1.136 7.090 1.00 0.00 C ATOM 619 CD ARG A 39 -1.580 -1.835 8.306 1.00 0.00 C ATOM 620 NE ARG A 39 -0.493 -2.412 9.147 1.00 0.00 N ATOM 621 CZ ARG A 39 -0.790 -3.134 10.193 1.00 0.00 C ATOM 622 NH1 ARG A 39 -1.720 -2.737 11.017 1.00 0.00 N ATOM 623 NH2 ARG A 39 -0.158 -4.255 10.414 1.00 0.00 N ATOM 0 H ARG A 39 0.187 0.821 5.060 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.517 -0.466 4.860 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.243 1.005 7.214 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.740 0.093 7.234 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.983 -1.803 6.228 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.079 -0.895 7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.168 -1.126 8.889 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.260 -2.622 7.982 1.00 0.00 H new ATOM 0 HE ARG A 39 0.483 -2.243 8.905 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.215 -1.862 10.844 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.952 -3.301 11.834 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.568 -4.567 9.769 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.390 -4.819 11.232 1.00 0.00 H new ATOM 637 N PHE A 40 -3.795 1.758 4.872 1.00 0.00 N ATOM 638 CA PHE A 40 -4.463 3.061 4.586 1.00 0.00 C ATOM 639 C PHE A 40 -5.767 3.153 5.381 1.00 0.00 C ATOM 640 O PHE A 40 -6.510 2.194 5.480 1.00 0.00 O ATOM 641 CB PHE A 40 -4.774 3.160 3.091 1.00 0.00 C ATOM 642 CG PHE A 40 -3.506 2.962 2.294 1.00 0.00 C ATOM 643 CD1 PHE A 40 -3.054 1.669 2.006 1.00 0.00 C ATOM 644 CD2 PHE A 40 -2.785 4.074 1.841 1.00 0.00 C ATOM 645 CE1 PHE A 40 -1.881 1.487 1.263 1.00 0.00 C ATOM 646 CE2 PHE A 40 -1.612 3.891 1.099 1.00 0.00 C ATOM 647 CZ PHE A 40 -1.161 2.598 0.810 1.00 0.00 C ATOM 0 H PHE A 40 -4.426 0.964 4.982 1.00 0.00 H new ATOM 0 HA PHE A 40 -3.801 3.877 4.876 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.512 2.407 2.812 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -5.210 4.133 2.864 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.610 0.812 2.357 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -3.134 5.072 2.064 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.532 0.490 1.040 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.055 4.748 0.750 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.256 2.458 0.237 1.00 0.00 H new ATOM 657 N ASN A 41 -6.051 4.301 5.942 1.00 0.00 N ATOM 658 CA ASN A 41 -7.310 4.467 6.728 1.00 0.00 C ATOM 659 C ASN A 41 -8.519 4.266 5.809 1.00 0.00 C ATOM 660 O ASN A 41 -9.579 3.857 6.244 1.00 0.00 O ATOM 661 CB ASN A 41 -7.354 5.874 7.329 1.00 0.00 C ATOM 662 CG ASN A 41 -6.339 5.975 8.468 1.00 0.00 C ATOM 663 OD1 ASN A 41 -5.467 6.820 8.448 1.00 0.00 O ATOM 664 ND2 ASN A 41 -6.416 5.142 9.470 1.00 0.00 N ATOM 0 H ASN A 41 -5.463 5.133 5.889 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.337 3.728 7.529 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.131 6.616 6.562 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.356 6.091 7.700 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.744 5.201 10.235 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.148 4.432 9.488 1.00 0.00 H new ATOM 671 N LYS A 42 -8.365 4.552 4.539 1.00 0.00 N ATOM 672 CA LYS A 42 -9.497 4.382 3.577 1.00 0.00 C ATOM 673 C LYS A 42 -9.954 2.920 3.571 1.00 0.00 C ATOM 674 O LYS A 42 -9.241 2.038 4.013 1.00 0.00 O ATOM 675 CB LYS A 42 -9.020 4.769 2.174 1.00 0.00 C ATOM 676 CG LYS A 42 -10.185 5.343 1.358 1.00 0.00 C ATOM 677 CD LYS A 42 -10.703 6.634 2.013 1.00 0.00 C ATOM 678 CE LYS A 42 -10.424 7.831 1.099 1.00 0.00 C ATOM 679 NZ LYS A 42 -10.290 9.065 1.924 1.00 0.00 N ATOM 0 H LYS A 42 -7.499 4.898 4.126 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.330 5.018 3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.219 5.504 2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.608 3.896 1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.859 5.549 0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.990 4.611 1.293 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.773 6.552 2.202 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.219 6.782 2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.511 7.661 0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.233 7.948 0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.101 9.878 1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.172 9.229 2.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.504 8.950 2.595 1.00 0.00 H new ATOM 693 N VAL A 43 -11.135 2.661 3.073 1.00 0.00 N ATOM 694 CA VAL A 43 -11.647 1.259 3.033 1.00 0.00 C ATOM 695 C VAL A 43 -12.486 1.058 1.770 1.00 0.00 C ATOM 696 O VAL A 43 -13.342 1.861 1.449 1.00 0.00 O ATOM 697 CB VAL A 43 -12.512 0.996 4.268 1.00 0.00 C ATOM 698 CG1 VAL A 43 -12.913 -0.480 4.308 1.00 0.00 C ATOM 699 CG2 VAL A 43 -11.717 1.342 5.528 1.00 0.00 C ATOM 0 H VAL A 43 -11.769 3.363 2.691 1.00 0.00 H new ATOM 0 HA VAL A 43 -10.806 0.565 3.024 1.00 0.00 H new ATOM 0 HB VAL A 43 -13.409 1.614 4.221 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -13.529 -0.666 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -13.479 -0.728 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -12.017 -1.099 4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -12.332 1.155 6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -10.820 0.724 5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -11.432 2.394 5.501 1.00 0.00 H new ATOM 857 N ASN A 56 -7.953 -2.652 3.187 1.00 0.00 N ATOM 858 CA ASN A 56 -7.144 -1.873 4.175 1.00 0.00 C ATOM 859 C ASN A 56 -5.640 -2.063 3.916 1.00 0.00 C ATOM 860 O ASN A 56 -4.823 -1.703 4.741 1.00 0.00 O ATOM 861 CB ASN A 56 -7.474 -2.334 5.600 1.00 0.00 C ATOM 862 CG ASN A 56 -8.990 -2.311 5.809 1.00 0.00 C ATOM 863 OD1 ASN A 56 -9.695 -3.177 5.330 1.00 0.00 O ATOM 864 ND2 ASN A 56 -9.525 -1.348 6.509 1.00 0.00 N ATOM 0 HA ASN A 56 -7.392 -0.817 4.063 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.089 -3.340 5.766 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.987 -1.683 6.326 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.534 -1.323 6.654 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.934 -0.621 6.911 1.00 0.00 H new ATOM 871 N THR A 57 -5.264 -2.607 2.777 1.00 0.00 N ATOM 872 CA THR A 57 -3.812 -2.797 2.477 1.00 0.00 C ATOM 873 C THR A 57 -3.607 -2.832 0.961 1.00 0.00 C ATOM 874 O THR A 57 -4.280 -3.557 0.253 1.00 0.00 O ATOM 875 CB THR A 57 -3.314 -4.115 3.088 1.00 0.00 C ATOM 876 OG1 THR A 57 -4.012 -5.201 2.495 1.00 0.00 O ATOM 877 CG2 THR A 57 -3.560 -4.112 4.597 1.00 0.00 C ATOM 0 H THR A 57 -5.902 -2.925 2.047 1.00 0.00 H new ATOM 0 HA THR A 57 -3.249 -1.969 2.908 1.00 0.00 H new ATOM 0 HB THR A 57 -2.245 -4.220 2.900 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.335 -4.937 1.608 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.205 -5.049 5.025 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.024 -3.279 5.051 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.627 -4.006 4.791 1.00 0.00 H new ATOM 885 N ASN A 58 -2.682 -2.052 0.459 1.00 0.00 N ATOM 886 CA ASN A 58 -2.427 -2.036 -1.012 1.00 0.00 C ATOM 887 C ASN A 58 -1.082 -2.705 -1.304 1.00 0.00 C ATOM 888 O ASN A 58 -0.200 -2.731 -0.467 1.00 0.00 O ATOM 889 CB ASN A 58 -2.395 -0.590 -1.513 1.00 0.00 C ATOM 890 CG ASN A 58 -2.558 -0.573 -3.034 1.00 0.00 C ATOM 891 OD1 ASN A 58 -1.706 -1.054 -3.753 1.00 0.00 O ATOM 892 ND2 ASN A 58 -3.626 -0.035 -3.556 1.00 0.00 N ATOM 0 H ASN A 58 -2.092 -1.425 1.006 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.223 -2.578 -1.522 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -3.193 -0.014 -1.045 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.454 -0.117 -1.232 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -3.746 -0.018 -4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -4.341 0.369 -2.951 1.00 0.00 H new ATOM 899 N ASN A 59 -0.922 -3.247 -2.485 1.00 0.00 N ATOM 900 CA ASN A 59 0.364 -3.919 -2.840 1.00 0.00 C ATOM 901 C ASN A 59 1.246 -2.950 -3.636 1.00 0.00 C ATOM 902 O ASN A 59 0.806 -2.348 -4.596 1.00 0.00 O ATOM 903 CB ASN A 59 0.073 -5.159 -3.692 1.00 0.00 C ATOM 904 CG ASN A 59 0.081 -6.406 -2.805 1.00 0.00 C ATOM 905 OD1 ASN A 59 1.125 -6.851 -2.373 1.00 0.00 O ATOM 906 ND2 ASN A 59 -1.048 -6.994 -2.516 1.00 0.00 N ATOM 0 H ASN A 59 -1.629 -3.253 -3.220 1.00 0.00 H new ATOM 0 HA ASN A 59 0.882 -4.216 -1.928 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.895 -5.056 -4.183 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.821 -5.256 -4.479 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.053 -7.827 -1.927 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.925 -6.620 -2.879 1.00 0.00 H new ATOM 913 N PHE A 60 2.490 -2.814 -3.251 1.00 0.00 N ATOM 914 CA PHE A 60 3.419 -1.903 -3.977 1.00 0.00 C ATOM 915 C PHE A 60 4.834 -2.486 -3.935 1.00 0.00 C ATOM 916 O PHE A 60 5.201 -3.182 -3.003 1.00 0.00 O ATOM 917 CB PHE A 60 3.428 -0.529 -3.305 1.00 0.00 C ATOM 918 CG PHE A 60 2.086 0.135 -3.487 1.00 0.00 C ATOM 919 CD1 PHE A 60 1.532 0.269 -4.766 1.00 0.00 C ATOM 920 CD2 PHE A 60 1.395 0.616 -2.372 1.00 0.00 C ATOM 921 CE1 PHE A 60 0.285 0.883 -4.927 1.00 0.00 C ATOM 922 CE2 PHE A 60 0.149 1.231 -2.532 1.00 0.00 C ATOM 923 CZ PHE A 60 -0.406 1.363 -3.809 1.00 0.00 C ATOM 0 H PHE A 60 2.903 -3.302 -2.456 1.00 0.00 H new ATOM 0 HA PHE A 60 3.087 -1.801 -5.010 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.651 -0.634 -2.243 1.00 0.00 H new ATOM 0 HB3 PHE A 60 4.213 0.092 -3.736 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.067 -0.101 -5.628 1.00 0.00 H new ATOM 0 HD2 PHE A 60 1.823 0.513 -1.386 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -0.144 0.986 -5.913 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.384 1.604 -1.670 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.369 1.836 -3.932 1.00 0.00 H new ATOM 933 N ALA A 61 5.630 -2.199 -4.932 1.00 0.00 N ATOM 934 CA ALA A 61 7.027 -2.718 -4.955 1.00 0.00 C ATOM 935 C ALA A 61 7.913 -1.779 -4.131 1.00 0.00 C ATOM 936 O ALA A 61 7.469 -0.742 -3.674 1.00 0.00 O ATOM 937 CB ALA A 61 7.531 -2.773 -6.403 1.00 0.00 C ATOM 0 H ALA A 61 5.370 -1.625 -5.734 1.00 0.00 H new ATOM 0 HA ALA A 61 7.060 -3.722 -4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.553 -3.153 -6.418 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.890 -3.433 -6.987 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.509 -1.772 -6.834 1.00 0.00 H new ATOM 943 N GLU A 62 9.158 -2.132 -3.941 1.00 0.00 N ATOM 944 CA GLU A 62 10.073 -1.259 -3.148 1.00 0.00 C ATOM 945 C GLU A 62 10.271 0.072 -3.879 1.00 0.00 C ATOM 946 O GLU A 62 10.258 1.128 -3.274 1.00 0.00 O ATOM 947 CB GLU A 62 11.425 -1.956 -2.982 1.00 0.00 C ATOM 948 CG GLU A 62 11.220 -3.319 -2.319 1.00 0.00 C ATOM 949 CD GLU A 62 12.378 -4.247 -2.690 1.00 0.00 C ATOM 950 OE1 GLU A 62 13.512 -3.876 -2.439 1.00 0.00 O ATOM 951 OE2 GLU A 62 12.109 -5.315 -3.218 1.00 0.00 O ATOM 0 H GLU A 62 9.580 -2.988 -4.301 1.00 0.00 H new ATOM 0 HA GLU A 62 9.637 -1.072 -2.167 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.903 -2.081 -3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.091 -1.342 -2.376 1.00 0.00 H new ATOM 0 HG2 GLU A 62 11.165 -3.204 -1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 62 10.274 -3.754 -2.642 1.00 0.00 H new ATOM 958 N HIS A 63 10.457 0.025 -5.173 1.00 0.00 N ATOM 959 CA HIS A 63 10.662 1.282 -5.955 1.00 0.00 C ATOM 960 C HIS A 63 9.347 2.067 -6.051 1.00 0.00 C ATOM 961 O HIS A 63 9.352 3.267 -6.258 1.00 0.00 O ATOM 962 CB HIS A 63 11.149 0.932 -7.364 1.00 0.00 C ATOM 963 CG HIS A 63 10.193 -0.039 -8.004 1.00 0.00 C ATOM 964 ND1 HIS A 63 10.502 -1.379 -8.170 1.00 0.00 N ATOM 965 CD2 HIS A 63 8.934 0.123 -8.525 1.00 0.00 C ATOM 966 CE1 HIS A 63 9.450 -1.967 -8.767 1.00 0.00 C ATOM 967 NE2 HIS A 63 8.465 -1.096 -9.007 1.00 0.00 N ATOM 0 H HIS A 63 10.476 -0.833 -5.724 1.00 0.00 H new ATOM 0 HA HIS A 63 11.407 1.897 -5.449 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.224 1.836 -7.969 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.147 0.497 -7.317 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.389 1.055 -8.556 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.406 -3.016 -9.022 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.565 -1.284 -9.448 1.00 0.00 H new ATOM 975 N GLU A 64 8.225 1.405 -5.906 1.00 0.00 N ATOM 976 CA GLU A 64 6.914 2.117 -5.993 1.00 0.00 C ATOM 977 C GLU A 64 6.599 2.837 -4.672 1.00 0.00 C ATOM 978 O GLU A 64 5.572 3.484 -4.548 1.00 0.00 O ATOM 979 CB GLU A 64 5.808 1.103 -6.291 1.00 0.00 C ATOM 980 CG GLU A 64 5.967 0.578 -7.719 1.00 0.00 C ATOM 981 CD GLU A 64 4.593 0.216 -8.286 1.00 0.00 C ATOM 982 OE1 GLU A 64 4.075 -0.823 -7.914 1.00 0.00 O ATOM 983 OE2 GLU A 64 4.082 0.985 -9.085 1.00 0.00 O ATOM 0 H GLU A 64 8.161 0.402 -5.731 1.00 0.00 H new ATOM 0 HA GLU A 64 6.970 2.858 -6.791 1.00 0.00 H new ATOM 0 HB2 GLU A 64 5.857 0.277 -5.581 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.830 1.570 -6.171 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.443 1.333 -8.345 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.617 -0.297 -7.726 1.00 0.00 H new ATOM 990 N LEU A 65 7.462 2.737 -3.684 1.00 0.00 N ATOM 991 CA LEU A 65 7.197 3.418 -2.384 1.00 0.00 C ATOM 992 C LEU A 65 8.331 4.401 -2.083 1.00 0.00 C ATOM 993 O LEU A 65 9.475 4.161 -2.419 1.00 0.00 O ATOM 994 CB LEU A 65 7.115 2.374 -1.268 1.00 0.00 C ATOM 995 CG LEU A 65 6.058 1.326 -1.622 1.00 0.00 C ATOM 996 CD1 LEU A 65 6.342 0.034 -0.855 1.00 0.00 C ATOM 997 CD2 LEU A 65 4.671 1.852 -1.241 1.00 0.00 C ATOM 0 H LEU A 65 8.336 2.212 -3.727 1.00 0.00 H new ATOM 0 HA LEU A 65 6.253 3.960 -2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.085 1.895 -1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 65 6.862 2.856 -0.324 1.00 0.00 H new ATOM 0 HG LEU A 65 6.090 1.126 -2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.589 -0.712 -1.108 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.329 -0.341 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.311 0.233 0.216 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.917 1.106 -1.493 1.00 0.00 H new ATOM 0 HD22 LEU A 65 4.639 2.053 -0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 65 4.468 2.772 -1.789 1.00 0.00 H new ATOM 1009 N GLU A 66 8.019 5.504 -1.450 1.00 0.00 N ATOM 1010 CA GLU A 66 9.072 6.510 -1.123 1.00 0.00 C ATOM 1011 C GLU A 66 9.202 6.636 0.396 1.00 0.00 C ATOM 1012 O GLU A 66 8.519 7.425 1.021 1.00 0.00 O ATOM 1013 CB GLU A 66 8.684 7.866 -1.716 1.00 0.00 C ATOM 1014 CG GLU A 66 9.863 8.834 -1.590 1.00 0.00 C ATOM 1015 CD GLU A 66 9.771 9.895 -2.689 1.00 0.00 C ATOM 1016 OE1 GLU A 66 9.862 9.527 -3.849 1.00 0.00 O ATOM 1017 OE2 GLU A 66 9.613 11.056 -2.352 1.00 0.00 O ATOM 0 H GLU A 66 7.077 5.751 -1.145 1.00 0.00 H new ATOM 0 HA GLU A 66 10.025 6.189 -1.544 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.405 7.750 -2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.814 8.267 -1.196 1.00 0.00 H new ATOM 0 HG2 GLU A 66 9.854 9.309 -0.609 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.804 8.290 -1.672 1.00 0.00 H new ATOM 1024 N VAL A 67 10.076 5.864 0.994 1.00 0.00 N ATOM 1025 CA VAL A 67 10.258 5.933 2.476 1.00 0.00 C ATOM 1026 C VAL A 67 10.695 7.347 2.875 1.00 0.00 C ATOM 1027 O VAL A 67 11.865 7.676 2.839 1.00 0.00 O ATOM 1028 CB VAL A 67 11.327 4.923 2.908 1.00 0.00 C ATOM 1029 CG1 VAL A 67 11.444 4.915 4.434 1.00 0.00 C ATOM 1030 CG2 VAL A 67 10.937 3.524 2.422 1.00 0.00 C ATOM 0 H VAL A 67 10.672 5.187 0.518 1.00 0.00 H new ATOM 0 HA VAL A 67 9.315 5.695 2.968 1.00 0.00 H new ATOM 0 HB VAL A 67 12.285 5.207 2.473 1.00 0.00 H new ATOM 0 HG11 VAL A 67 12.205 4.196 4.737 1.00 0.00 H new ATOM 0 HG12 VAL A 67 11.725 5.909 4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 67 10.486 4.635 4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 67 11.698 2.807 2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 67 9.977 3.243 2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.858 3.525 1.335 1.00 0.00 H new ATOM 1040 N VAL A 68 9.758 8.181 3.251 1.00 0.00 N ATOM 1041 CA VAL A 68 10.108 9.576 3.652 1.00 0.00 C ATOM 1042 C VAL A 68 10.583 9.591 5.108 1.00 0.00 C ATOM 1043 O VAL A 68 11.376 10.427 5.501 1.00 0.00 O ATOM 1044 CB VAL A 68 8.878 10.480 3.494 1.00 0.00 C ATOM 1045 CG1 VAL A 68 8.445 10.495 2.026 1.00 0.00 C ATOM 1046 CG2 VAL A 68 7.724 9.957 4.366 1.00 0.00 C ATOM 0 H VAL A 68 8.765 7.955 3.297 1.00 0.00 H new ATOM 0 HA VAL A 68 10.909 9.946 3.013 1.00 0.00 H new ATOM 0 HB VAL A 68 9.133 11.491 3.812 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.571 11.136 1.911 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.259 10.877 1.410 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.196 9.482 1.710 1.00 0.00 H new ATOM 0 HG21 VAL A 68 6.856 10.605 4.247 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.466 8.944 4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 68 8.032 9.951 5.412 1.00 0.00 H new