USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=9 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 170:sc= -0.134 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+ -113:sc= -0.0027 (180deg=-0.059) USER MOD Single : A 15 SER OG : rot -172:sc= -0.231 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 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -1.76! C(o=-1.8!,f=-6.6!) USER MOD Single : A 57 THR OG1 : rot 18:sc= 0.177 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0.033) USER MOD Single : A 59 ASN : amide:sc= -3.77 K(o=-3.8,f=-4.7!) USER MOD Single : A 63 HIS : no HD1:sc= -1.13 X(o=-1.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 71 N GLY A 5 6.561 -0.262 9.362 1.00 0.00 N ATOM 72 CA GLY A 5 5.686 0.728 10.058 1.00 0.00 C ATOM 73 C GLY A 5 6.171 2.157 9.773 1.00 0.00 C ATOM 74 O GLY A 5 5.835 3.082 10.489 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.655 0.612 9.723 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.695 0.540 11.132 1.00 0.00 H new ATOM 78 N SER A 6 6.953 2.345 8.737 1.00 0.00 N ATOM 79 CA SER A 6 7.452 3.713 8.409 1.00 0.00 C ATOM 80 C SER A 6 6.470 4.396 7.456 1.00 0.00 C ATOM 81 O SER A 6 5.670 3.747 6.809 1.00 0.00 O ATOM 82 CB SER A 6 8.823 3.610 7.743 1.00 0.00 C ATOM 83 OG SER A 6 9.160 4.864 7.165 1.00 0.00 O ATOM 0 H SER A 6 7.266 1.608 8.105 1.00 0.00 H new ATOM 0 HA SER A 6 7.538 4.299 9.324 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.576 3.321 8.477 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.810 2.835 6.977 1.00 0.00 H new ATOM 0 HG SER A 6 10.098 4.852 6.880 1.00 0.00 H new ATOM 89 N LYS A 7 6.528 5.700 7.362 1.00 0.00 N ATOM 90 CA LYS A 7 5.604 6.432 6.449 1.00 0.00 C ATOM 91 C LYS A 7 6.133 6.342 5.016 1.00 0.00 C ATOM 92 O LYS A 7 7.217 6.807 4.718 1.00 0.00 O ATOM 93 CB LYS A 7 5.523 7.899 6.873 1.00 0.00 C ATOM 94 CG LYS A 7 4.601 8.030 8.086 1.00 0.00 C ATOM 95 CD LYS A 7 4.348 9.510 8.381 1.00 0.00 C ATOM 96 CE LYS A 7 3.057 9.956 7.690 1.00 0.00 C ATOM 97 NZ LYS A 7 1.895 9.664 8.576 1.00 0.00 N ATOM 0 H LYS A 7 7.179 6.290 7.881 1.00 0.00 H new ATOM 0 HA LYS A 7 4.611 5.986 6.500 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.517 8.273 7.117 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.147 8.506 6.050 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.657 7.520 7.894 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.053 7.548 8.953 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.271 9.669 9.457 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.187 10.110 8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.100 11.022 7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.943 9.437 6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.017 9.966 8.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.852 8.642 8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.004 10.179 9.473 1.00 0.00 H new ATOM 111 N VAL A 8 5.375 5.746 4.130 1.00 0.00 N ATOM 112 CA VAL A 8 5.830 5.621 2.714 1.00 0.00 C ATOM 113 C VAL A 8 4.833 6.317 1.787 1.00 0.00 C ATOM 114 O VAL A 8 3.659 6.002 1.776 1.00 0.00 O ATOM 115 CB VAL A 8 5.948 4.138 2.335 1.00 0.00 C ATOM 116 CG1 VAL A 8 6.961 3.459 3.256 1.00 0.00 C ATOM 117 CG2 VAL A 8 4.587 3.443 2.477 1.00 0.00 C ATOM 0 H VAL A 8 4.460 5.341 4.328 1.00 0.00 H new ATOM 0 HA VAL A 8 6.806 6.095 2.608 1.00 0.00 H new ATOM 0 HB VAL A 8 6.279 4.062 1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.047 2.406 2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.932 3.941 3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.627 3.545 4.290 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.685 2.392 2.205 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.245 3.520 3.509 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.863 3.922 1.818 1.00 0.00 H new ATOM 127 N LYS A 9 5.300 7.255 1.005 1.00 0.00 N ATOM 128 CA LYS A 9 4.390 7.970 0.068 1.00 0.00 C ATOM 129 C LYS A 9 4.156 7.087 -1.156 1.00 0.00 C ATOM 130 O LYS A 9 5.070 6.797 -1.903 1.00 0.00 O ATOM 131 CB LYS A 9 5.031 9.289 -0.369 1.00 0.00 C ATOM 132 CG LYS A 9 4.007 10.123 -1.144 1.00 0.00 C ATOM 133 CD LYS A 9 4.696 11.342 -1.773 1.00 0.00 C ATOM 134 CE LYS A 9 4.957 11.088 -3.263 1.00 0.00 C ATOM 135 NZ LYS A 9 4.445 12.240 -4.058 1.00 0.00 N ATOM 0 H LYS A 9 6.274 7.556 0.976 1.00 0.00 H new ATOM 0 HA LYS A 9 3.442 8.182 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.381 9.842 0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.903 9.093 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.543 9.515 -1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.210 10.449 -0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.071 12.226 -1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.636 11.543 -1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.025 10.956 -3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.466 10.167 -3.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.621 12.070 -5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.423 12.346 -3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.933 13.110 -3.763 1.00 0.00 H new ATOM 149 N ILE A 10 2.941 6.650 -1.357 1.00 0.00 N ATOM 150 CA ILE A 10 2.637 5.778 -2.528 1.00 0.00 C ATOM 151 C ILE A 10 2.914 6.547 -3.822 1.00 0.00 C ATOM 152 O ILE A 10 2.494 7.679 -3.976 1.00 0.00 O ATOM 153 CB ILE A 10 1.162 5.361 -2.490 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.788 4.776 -1.110 1.00 0.00 C ATOM 155 CG2 ILE A 10 0.908 4.313 -3.572 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.773 3.672 -0.694 1.00 0.00 C ATOM 0 H ILE A 10 2.143 6.861 -0.758 1.00 0.00 H new ATOM 0 HA ILE A 10 3.266 4.889 -2.489 1.00 0.00 H new ATOM 0 HB ILE A 10 0.546 6.243 -2.668 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.789 5.569 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.224 4.372 -1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.140 4.013 -3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.144 4.734 -4.549 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.539 3.443 -3.391 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.487 3.277 0.281 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.752 2.869 -1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.780 4.085 -0.637 1.00 0.00 H new ATOM 168 N LEU A 11 3.618 5.945 -4.751 1.00 0.00 N ATOM 169 CA LEU A 11 3.919 6.653 -6.033 1.00 0.00 C ATOM 170 C LEU A 11 3.271 5.927 -7.222 1.00 0.00 C ATOM 171 O LEU A 11 3.484 6.300 -8.361 1.00 0.00 O ATOM 172 CB LEU A 11 5.439 6.715 -6.252 1.00 0.00 C ATOM 173 CG LEU A 11 6.009 8.054 -5.754 1.00 0.00 C ATOM 174 CD1 LEU A 11 5.329 9.226 -6.473 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.779 8.176 -4.247 1.00 0.00 C ATOM 0 H LEU A 11 3.995 5.000 -4.677 1.00 0.00 H new ATOM 0 HA LEU A 11 3.511 7.662 -5.967 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.921 5.891 -5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.664 6.591 -7.311 1.00 0.00 H new ATOM 0 HG LEU A 11 7.077 8.084 -5.968 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.744 10.166 -6.109 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.502 9.144 -7.546 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.257 9.202 -6.275 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.183 9.125 -3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.710 8.136 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.280 7.355 -3.735 1.00 0.00 H new ATOM 187 N ARG A 12 2.487 4.901 -6.982 1.00 0.00 N ATOM 188 CA ARG A 12 1.840 4.174 -8.115 1.00 0.00 C ATOM 189 C ARG A 12 0.889 5.122 -8.849 1.00 0.00 C ATOM 190 O ARG A 12 0.001 5.704 -8.257 1.00 0.00 O ATOM 191 CB ARG A 12 1.056 2.979 -7.571 1.00 0.00 C ATOM 192 CG ARG A 12 1.124 1.824 -8.571 1.00 0.00 C ATOM 193 CD ARG A 12 0.168 2.097 -9.733 1.00 0.00 C ATOM 194 NE ARG A 12 0.245 0.979 -10.714 1.00 0.00 N ATOM 195 CZ ARG A 12 -0.848 0.412 -11.146 1.00 0.00 C ATOM 196 NH1 ARG A 12 -1.594 -0.278 -10.326 1.00 0.00 N ATOM 197 NH2 ARG A 12 -1.197 0.536 -12.397 1.00 0.00 N ATOM 0 H ARG A 12 2.270 4.539 -6.053 1.00 0.00 H new ATOM 0 HA ARG A 12 2.604 3.820 -8.807 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.468 2.667 -6.611 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.018 3.261 -7.396 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.142 1.711 -8.943 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.858 0.888 -8.080 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.852 2.200 -9.362 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.427 3.038 -10.218 1.00 0.00 H new ATOM 0 HE ARG A 12 1.153 0.656 -11.048 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.322 -0.374 -9.348 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.448 -0.721 -10.664 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.615 1.076 -13.038 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.051 0.093 -12.734 1.00 0.00 H new ATOM 211 N LYS A 13 1.073 5.283 -10.137 1.00 0.00 N ATOM 212 CA LYS A 13 0.188 6.196 -10.922 1.00 0.00 C ATOM 213 C LYS A 13 -1.269 5.737 -10.809 1.00 0.00 C ATOM 214 O LYS A 13 -2.087 6.391 -10.189 1.00 0.00 O ATOM 215 CB LYS A 13 0.614 6.176 -12.391 1.00 0.00 C ATOM 216 CG LYS A 13 2.043 6.711 -12.518 1.00 0.00 C ATOM 217 CD LYS A 13 2.775 5.957 -13.629 1.00 0.00 C ATOM 218 CE LYS A 13 2.557 6.675 -14.962 1.00 0.00 C ATOM 219 NZ LYS A 13 1.338 6.132 -15.626 1.00 0.00 N ATOM 0 H LYS A 13 1.802 4.819 -10.679 1.00 0.00 H new ATOM 0 HA LYS A 13 0.276 7.208 -10.526 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.559 5.160 -12.782 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.067 6.784 -12.986 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.024 7.778 -12.740 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.573 6.591 -11.573 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.840 5.901 -13.404 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.408 4.933 -13.691 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.447 7.747 -14.796 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.426 6.540 -15.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.611 5.624 -16.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.853 5.478 -14.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.698 6.915 -15.871 1.00 0.00 H new ATOM 233 N GLU A 14 -1.594 4.616 -11.402 1.00 0.00 N ATOM 234 CA GLU A 14 -2.995 4.107 -11.332 1.00 0.00 C ATOM 235 C GLU A 14 -3.207 3.389 -9.998 1.00 0.00 C ATOM 236 O GLU A 14 -3.133 2.177 -9.916 1.00 0.00 O ATOM 237 CB GLU A 14 -3.239 3.129 -12.484 1.00 0.00 C ATOM 238 CG GLU A 14 -3.732 3.897 -13.711 1.00 0.00 C ATOM 239 CD GLU A 14 -4.684 3.013 -14.518 1.00 0.00 C ATOM 240 OE1 GLU A 14 -4.287 1.914 -14.867 1.00 0.00 O ATOM 241 OE2 GLU A 14 -5.795 3.449 -14.772 1.00 0.00 O ATOM 0 H GLU A 14 -0.948 4.031 -11.932 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.692 4.941 -11.411 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.319 2.594 -12.722 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.975 2.381 -12.190 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.241 4.810 -13.401 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.886 4.198 -14.329 1.00 0.00 H new ATOM 248 N SER A 15 -3.471 4.131 -8.951 1.00 0.00 N ATOM 249 CA SER A 15 -3.687 3.501 -7.616 1.00 0.00 C ATOM 250 C SER A 15 -4.838 4.207 -6.896 1.00 0.00 C ATOM 251 O SER A 15 -5.003 5.408 -6.995 1.00 0.00 O ATOM 252 CB SER A 15 -2.405 3.617 -6.786 1.00 0.00 C ATOM 253 OG SER A 15 -1.839 2.324 -6.617 1.00 0.00 O ATOM 0 H SER A 15 -3.546 5.148 -8.966 1.00 0.00 H new ATOM 0 HA SER A 15 -3.939 2.448 -7.745 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.694 4.276 -7.284 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.625 4.061 -5.815 1.00 0.00 H new ATOM 0 HG SER A 15 -1.093 2.374 -5.984 1.00 0.00 H new ATOM 259 N TYR A 16 -5.630 3.463 -6.169 1.00 0.00 N ATOM 260 CA TYR A 16 -6.774 4.070 -5.429 1.00 0.00 C ATOM 261 C TYR A 16 -6.254 5.040 -4.356 1.00 0.00 C ATOM 262 O TYR A 16 -7.005 5.842 -3.832 1.00 0.00 O ATOM 263 CB TYR A 16 -7.588 2.952 -4.765 1.00 0.00 C ATOM 264 CG TYR A 16 -8.800 3.529 -4.064 1.00 0.00 C ATOM 265 CD1 TYR A 16 -9.654 4.412 -4.739 1.00 0.00 C ATOM 266 CD2 TYR A 16 -9.070 3.176 -2.736 1.00 0.00 C ATOM 267 CE1 TYR A 16 -10.774 4.940 -4.085 1.00 0.00 C ATOM 268 CE2 TYR A 16 -10.191 3.704 -2.082 1.00 0.00 C ATOM 269 CZ TYR A 16 -11.042 4.587 -2.757 1.00 0.00 C ATOM 270 OH TYR A 16 -12.146 5.107 -2.114 1.00 0.00 O ATOM 0 H TYR A 16 -5.532 2.454 -6.056 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.404 4.623 -6.125 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.904 2.228 -5.516 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.966 2.416 -4.048 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.448 4.685 -5.763 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.413 2.495 -2.215 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.432 5.620 -4.606 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.398 3.430 -1.058 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.185 4.759 -1.199 1.00 0.00 H new ATOM 280 N TRP A 17 -4.984 4.973 -4.019 1.00 0.00 N ATOM 281 CA TRP A 17 -4.442 5.891 -2.975 1.00 0.00 C ATOM 282 C TRP A 17 -3.173 6.584 -3.485 1.00 0.00 C ATOM 283 O TRP A 17 -2.290 6.922 -2.719 1.00 0.00 O ATOM 284 CB TRP A 17 -4.126 5.082 -1.711 1.00 0.00 C ATOM 285 CG TRP A 17 -5.390 4.467 -1.177 1.00 0.00 C ATOM 286 CD1 TRP A 17 -6.596 5.085 -1.119 1.00 0.00 C ATOM 287 CD2 TRP A 17 -5.594 3.134 -0.622 1.00 0.00 C ATOM 288 NE1 TRP A 17 -7.521 4.215 -0.580 1.00 0.00 N ATOM 289 CE2 TRP A 17 -6.954 3.002 -0.251 1.00 0.00 C ATOM 290 CE3 TRP A 17 -4.742 2.035 -0.406 1.00 0.00 C ATOM 291 CZ2 TRP A 17 -7.451 1.827 0.312 1.00 0.00 C ATOM 292 CZ3 TRP A 17 -5.240 0.850 0.162 1.00 0.00 C ATOM 293 CH2 TRP A 17 -6.591 0.748 0.520 1.00 0.00 C ATOM 0 H TRP A 17 -4.307 4.325 -4.422 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.184 6.655 -2.745 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.398 4.303 -1.938 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.677 5.728 -0.956 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.799 6.095 -1.443 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.506 4.442 -0.442 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.699 2.103 -0.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.493 1.753 0.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.577 0.013 0.324 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.967 -0.166 0.957 1.00 0.00 H new ATOM 304 N TYR A 18 -3.087 6.810 -4.773 1.00 0.00 N ATOM 305 CA TYR A 18 -1.887 7.495 -5.342 1.00 0.00 C ATOM 306 C TYR A 18 -1.891 8.960 -4.887 1.00 0.00 C ATOM 307 O TYR A 18 -2.821 9.698 -5.153 1.00 0.00 O ATOM 308 CB TYR A 18 -1.941 7.412 -6.880 1.00 0.00 C ATOM 309 CG TYR A 18 -0.817 8.219 -7.509 1.00 0.00 C ATOM 310 CD1 TYR A 18 0.497 8.105 -7.031 1.00 0.00 C ATOM 311 CD2 TYR A 18 -1.097 9.082 -8.577 1.00 0.00 C ATOM 312 CE1 TYR A 18 1.523 8.855 -7.623 1.00 0.00 C ATOM 313 CE2 TYR A 18 -0.071 9.829 -9.166 1.00 0.00 C ATOM 314 CZ TYR A 18 1.238 9.716 -8.688 1.00 0.00 C ATOM 315 OH TYR A 18 2.251 10.453 -9.269 1.00 0.00 O ATOM 0 H TYR A 18 -3.798 6.549 -5.456 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.973 7.014 -4.994 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.866 6.371 -7.194 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.903 7.784 -7.234 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.718 7.441 -6.209 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.108 9.171 -8.947 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.535 8.768 -7.256 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.290 10.493 -9.989 1.00 0.00 H new ATOM 0 HH TYR A 18 1.883 10.999 -9.995 1.00 0.00 H new ATOM 325 N GLY A 19 -0.854 9.381 -4.206 1.00 0.00 N ATOM 326 CA GLY A 19 -0.789 10.796 -3.735 1.00 0.00 C ATOM 327 C GLY A 19 -0.878 10.861 -2.204 1.00 0.00 C ATOM 328 O GLY A 19 -0.688 11.912 -1.619 1.00 0.00 O ATOM 0 H GLY A 19 -0.050 8.805 -3.957 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.142 11.254 -4.070 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.604 11.370 -4.177 1.00 0.00 H new ATOM 332 N ASP A 20 -1.166 9.760 -1.545 1.00 0.00 N ATOM 333 CA ASP A 20 -1.264 9.787 -0.055 1.00 0.00 C ATOM 334 C ASP A 20 -0.176 8.894 0.545 1.00 0.00 C ATOM 335 O ASP A 20 0.505 8.176 -0.160 1.00 0.00 O ATOM 336 CB ASP A 20 -2.646 9.277 0.376 1.00 0.00 C ATOM 337 CG ASP A 20 -3.232 10.203 1.445 1.00 0.00 C ATOM 338 OD1 ASP A 20 -2.462 10.735 2.226 1.00 0.00 O ATOM 339 OD2 ASP A 20 -4.442 10.362 1.465 1.00 0.00 O ATOM 0 H ASP A 20 -1.336 8.851 -1.975 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.129 10.809 0.300 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.312 9.234 -0.485 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.564 8.263 0.766 1.00 0.00 H new ATOM 344 N VAL A 21 -0.013 8.936 1.842 1.00 0.00 N ATOM 345 CA VAL A 21 1.025 8.092 2.503 1.00 0.00 C ATOM 346 C VAL A 21 0.342 6.912 3.200 1.00 0.00 C ATOM 347 O VAL A 21 -0.854 6.924 3.429 1.00 0.00 O ATOM 348 CB VAL A 21 1.790 8.934 3.530 1.00 0.00 C ATOM 349 CG1 VAL A 21 2.886 8.090 4.188 1.00 0.00 C ATOM 350 CG2 VAL A 21 2.436 10.128 2.823 1.00 0.00 C ATOM 0 H VAL A 21 -0.558 9.522 2.475 1.00 0.00 H new ATOM 0 HA VAL A 21 1.726 7.716 1.758 1.00 0.00 H new ATOM 0 HB VAL A 21 1.095 9.282 4.294 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.424 8.697 4.916 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.434 7.235 4.691 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.580 7.737 3.426 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.981 10.730 3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.125 9.769 2.059 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.662 10.737 2.356 1.00 0.00 H new ATOM 360 N GLY A 22 1.091 5.891 3.530 1.00 0.00 N ATOM 361 CA GLY A 22 0.493 4.704 4.206 1.00 0.00 C ATOM 362 C GLY A 22 1.477 4.141 5.234 1.00 0.00 C ATOM 363 O GLY A 22 2.676 4.297 5.105 1.00 0.00 O ATOM 0 H GLY A 22 2.095 5.830 3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.439 4.985 4.697 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.247 3.940 3.469 1.00 0.00 H new ATOM 367 N THR A 23 0.976 3.482 6.251 1.00 0.00 N ATOM 368 CA THR A 23 1.878 2.903 7.291 1.00 0.00 C ATOM 369 C THR A 23 2.307 1.498 6.861 1.00 0.00 C ATOM 370 O THR A 23 1.509 0.583 6.810 1.00 0.00 O ATOM 371 CB THR A 23 1.140 2.831 8.633 1.00 0.00 C ATOM 372 OG1 THR A 23 0.650 4.120 8.970 1.00 0.00 O ATOM 373 CG2 THR A 23 2.105 2.350 9.718 1.00 0.00 C ATOM 0 H THR A 23 -0.019 3.321 6.404 1.00 0.00 H new ATOM 0 HA THR A 23 2.759 3.535 7.403 1.00 0.00 H new ATOM 0 HB THR A 23 0.305 2.134 8.555 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.176 4.076 9.827 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.582 2.298 10.673 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.483 1.361 9.457 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.939 3.047 9.798 1.00 0.00 H new ATOM 381 N VAL A 24 3.568 1.323 6.554 1.00 0.00 N ATOM 382 CA VAL A 24 4.070 -0.020 6.115 1.00 0.00 C ATOM 383 C VAL A 24 3.663 -1.097 7.133 1.00 0.00 C ATOM 384 O VAL A 24 3.916 -0.973 8.316 1.00 0.00 O ATOM 385 CB VAL A 24 5.598 0.023 5.992 1.00 0.00 C ATOM 386 CG1 VAL A 24 6.115 -1.321 5.468 1.00 0.00 C ATOM 387 CG2 VAL A 24 6.003 1.137 5.019 1.00 0.00 C ATOM 0 H VAL A 24 4.277 2.056 6.588 1.00 0.00 H new ATOM 0 HA VAL A 24 3.631 -0.266 5.148 1.00 0.00 H new ATOM 0 HB VAL A 24 6.030 0.219 6.973 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.201 -1.285 5.383 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.832 -2.114 6.160 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.681 -1.521 4.489 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.089 1.167 4.932 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.566 0.942 4.040 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.642 2.095 5.393 1.00 0.00 H new ATOM 397 N ALA A 25 3.032 -2.148 6.672 1.00 0.00 N ATOM 398 CA ALA A 25 2.601 -3.237 7.597 1.00 0.00 C ATOM 399 C ALA A 25 3.641 -4.359 7.592 1.00 0.00 C ATOM 400 O ALA A 25 4.079 -4.811 8.633 1.00 0.00 O ATOM 401 CB ALA A 25 1.252 -3.791 7.136 1.00 0.00 C ATOM 0 H ALA A 25 2.797 -2.298 5.691 1.00 0.00 H new ATOM 0 HA ALA A 25 2.506 -2.837 8.607 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.936 -4.587 7.811 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.510 -2.993 7.143 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.348 -4.189 6.126 1.00 0.00 H new ATOM 407 N SER A 26 4.035 -4.810 6.428 1.00 0.00 N ATOM 408 CA SER A 26 5.045 -5.907 6.351 1.00 0.00 C ATOM 409 C SER A 26 5.443 -6.142 4.892 1.00 0.00 C ATOM 410 O SER A 26 4.809 -5.650 3.976 1.00 0.00 O ATOM 411 CB SER A 26 4.447 -7.191 6.927 1.00 0.00 C ATOM 412 OG SER A 26 5.472 -7.942 7.561 1.00 0.00 O ATOM 0 H SER A 26 3.701 -4.466 5.528 1.00 0.00 H new ATOM 0 HA SER A 26 5.928 -5.624 6.925 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.661 -6.951 7.643 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.987 -7.780 6.133 1.00 0.00 H new ATOM 0 HG SER A 26 5.092 -8.765 7.933 1.00 0.00 H new ATOM 418 N ILE A 27 6.492 -6.895 4.674 1.00 0.00 N ATOM 419 CA ILE A 27 6.947 -7.176 3.280 1.00 0.00 C ATOM 420 C ILE A 27 6.761 -8.664 2.979 1.00 0.00 C ATOM 421 O ILE A 27 6.583 -9.467 3.876 1.00 0.00 O ATOM 422 CB ILE A 27 8.432 -6.813 3.137 1.00 0.00 C ATOM 423 CG1 ILE A 27 8.697 -5.412 3.719 1.00 0.00 C ATOM 424 CG2 ILE A 27 8.824 -6.836 1.657 1.00 0.00 C ATOM 425 CD1 ILE A 27 7.851 -4.362 2.989 1.00 0.00 C ATOM 0 H ILE A 27 7.055 -7.329 5.406 1.00 0.00 H new ATOM 0 HA ILE A 27 6.360 -6.581 2.581 1.00 0.00 H new ATOM 0 HB ILE A 27 9.029 -7.542 3.686 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.461 -5.403 4.783 1.00 0.00 H new ATOM 0 HG13 ILE A 27 9.755 -5.166 3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.878 -6.578 1.556 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.654 -7.833 1.251 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.220 -6.113 1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.049 -3.377 3.412 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.107 -4.361 1.930 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.794 -4.601 3.106 1.00 0.00 H new ATOM 527 N TYR A 34 5.051 -6.622 -6.338 1.00 0.00 N ATOM 528 CA TYR A 34 4.560 -5.679 -5.288 1.00 0.00 C ATOM 529 C TYR A 34 4.272 -6.470 -3.993 1.00 0.00 C ATOM 530 O TYR A 34 3.127 -6.651 -3.630 1.00 0.00 O ATOM 531 CB TYR A 34 3.272 -4.984 -5.773 1.00 0.00 C ATOM 532 CG TYR A 34 3.384 -4.601 -7.238 1.00 0.00 C ATOM 533 CD1 TYR A 34 3.073 -5.538 -8.230 1.00 0.00 C ATOM 534 CD2 TYR A 34 3.791 -3.310 -7.601 1.00 0.00 C ATOM 535 CE1 TYR A 34 3.168 -5.187 -9.583 1.00 0.00 C ATOM 536 CE2 TYR A 34 3.884 -2.959 -8.953 1.00 0.00 C ATOM 537 CZ TYR A 34 3.573 -3.897 -9.943 1.00 0.00 C ATOM 538 OH TYR A 34 3.665 -3.551 -11.277 1.00 0.00 O ATOM 0 HA TYR A 34 5.319 -4.921 -5.092 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.419 -5.648 -5.630 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.086 -4.093 -5.173 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.759 -6.533 -7.952 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.033 -2.586 -6.837 1.00 0.00 H new ATOM 0 HE1 TYR A 34 2.929 -5.911 -10.347 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.196 -1.963 -9.232 1.00 0.00 H new ATOM 0 HH TYR A 34 3.959 -2.619 -11.354 1.00 0.00 H new ATOM 548 N PRO A 35 5.320 -6.942 -3.333 1.00 0.00 N ATOM 549 CA PRO A 35 5.177 -7.731 -2.093 1.00 0.00 C ATOM 550 C PRO A 35 4.993 -6.828 -0.865 1.00 0.00 C ATOM 551 O PRO A 35 4.572 -7.283 0.183 1.00 0.00 O ATOM 552 CB PRO A 35 6.507 -8.483 -1.994 1.00 0.00 C ATOM 553 CG PRO A 35 7.536 -7.669 -2.816 1.00 0.00 C ATOM 554 CD PRO A 35 6.731 -6.746 -3.751 1.00 0.00 C ATOM 0 HA PRO A 35 4.304 -8.383 -2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 35 6.825 -8.573 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.410 -9.495 -2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.181 -7.086 -2.159 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.183 -8.332 -3.391 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.037 -5.705 -3.643 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.877 -7.014 -4.797 1.00 0.00 H new ATOM 562 N VAL A 36 5.319 -5.562 -0.974 1.00 0.00 N ATOM 563 CA VAL A 36 5.180 -4.646 0.200 1.00 0.00 C ATOM 564 C VAL A 36 3.722 -4.214 0.362 1.00 0.00 C ATOM 565 O VAL A 36 3.191 -3.488 -0.455 1.00 0.00 O ATOM 566 CB VAL A 36 6.042 -3.403 -0.019 1.00 0.00 C ATOM 567 CG1 VAL A 36 6.049 -2.556 1.257 1.00 0.00 C ATOM 568 CG2 VAL A 36 7.474 -3.823 -0.363 1.00 0.00 C ATOM 0 H VAL A 36 5.675 -5.125 -1.824 1.00 0.00 H new ATOM 0 HA VAL A 36 5.504 -5.173 1.097 1.00 0.00 H new ATOM 0 HB VAL A 36 5.631 -2.818 -0.842 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.664 -1.669 1.102 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.030 -2.254 1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.458 -3.142 2.080 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.086 -2.935 -0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.888 -4.410 0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.468 -4.424 -1.273 1.00 0.00 H new ATOM 578 N ILE A 37 3.078 -4.633 1.423 1.00 0.00 N ATOM 579 CA ILE A 37 1.661 -4.223 1.640 1.00 0.00 C ATOM 580 C ILE A 37 1.647 -2.993 2.564 1.00 0.00 C ATOM 581 O ILE A 37 2.051 -3.057 3.712 1.00 0.00 O ATOM 582 CB ILE A 37 0.847 -5.432 2.204 1.00 0.00 C ATOM 583 CG1 ILE A 37 -0.463 -5.561 1.420 1.00 0.00 C ATOM 584 CG2 ILE A 37 0.509 -5.293 3.699 1.00 0.00 C ATOM 585 CD1 ILE A 37 -0.159 -5.945 -0.029 1.00 0.00 C ATOM 0 H ILE A 37 3.472 -5.238 2.144 1.00 0.00 H new ATOM 0 HA ILE A 37 1.179 -3.938 0.705 1.00 0.00 H new ATOM 0 HB ILE A 37 1.475 -6.316 2.092 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.101 -6.315 1.880 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.011 -4.619 1.450 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.056 -6.165 4.027 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.431 -5.221 4.275 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.088 -4.394 3.855 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.092 -6.036 -0.585 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.462 -5.175 -0.487 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.370 -6.898 -0.050 1.00 0.00 H new ATOM 597 N VAL A 38 1.200 -1.873 2.058 1.00 0.00 N ATOM 598 CA VAL A 38 1.168 -0.635 2.886 1.00 0.00 C ATOM 599 C VAL A 38 -0.184 -0.537 3.595 1.00 0.00 C ATOM 600 O VAL A 38 -1.131 -1.206 3.235 1.00 0.00 O ATOM 601 CB VAL A 38 1.375 0.584 1.984 1.00 0.00 C ATOM 602 CG1 VAL A 38 1.486 1.843 2.843 1.00 0.00 C ATOM 603 CG2 VAL A 38 2.661 0.406 1.175 1.00 0.00 C ATOM 0 H VAL A 38 0.855 -1.764 1.104 1.00 0.00 H new ATOM 0 HA VAL A 38 1.963 -0.667 3.631 1.00 0.00 H new ATOM 0 HB VAL A 38 0.527 0.681 1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.633 2.711 2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.571 1.971 3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.333 1.747 3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.809 1.274 0.532 1.00 0.00 H new ATOM 0 HG22 VAL A 38 3.508 0.309 1.854 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.583 -0.491 0.561 1.00 0.00 H new ATOM 613 N ARG A 39 -0.274 0.291 4.602 1.00 0.00 N ATOM 614 CA ARG A 39 -1.554 0.444 5.352 1.00 0.00 C ATOM 615 C ARG A 39 -2.197 1.785 4.984 1.00 0.00 C ATOM 616 O ARG A 39 -1.514 2.754 4.707 1.00 0.00 O ATOM 617 CB ARG A 39 -1.254 0.407 6.854 1.00 0.00 C ATOM 618 CG ARG A 39 -2.549 0.531 7.656 1.00 0.00 C ATOM 619 CD ARG A 39 -2.272 0.188 9.120 1.00 0.00 C ATOM 620 NE ARG A 39 -3.508 -0.357 9.748 1.00 0.00 N ATOM 621 CZ ARG A 39 -3.916 0.110 10.897 1.00 0.00 C ATOM 622 NH1 ARG A 39 -4.446 1.300 10.966 1.00 0.00 N ATOM 623 NH2 ARG A 39 -3.795 -0.615 11.975 1.00 0.00 N ATOM 0 H ARG A 39 0.492 0.873 4.940 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.239 -0.364 5.096 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.749 -0.525 7.108 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.576 1.219 7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.944 1.544 7.576 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.307 -0.139 7.251 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.466 -0.542 9.187 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.941 1.078 9.656 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.035 -1.095 9.281 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.542 1.865 10.122 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.765 1.665 11.863 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.382 -1.546 11.920 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.113 -0.251 12.873 1.00 0.00 H new ATOM 637 N PHE A 40 -3.504 1.846 4.984 1.00 0.00 N ATOM 638 CA PHE A 40 -4.201 3.120 4.640 1.00 0.00 C ATOM 639 C PHE A 40 -5.461 3.260 5.496 1.00 0.00 C ATOM 640 O PHE A 40 -6.001 2.286 5.984 1.00 0.00 O ATOM 641 CB PHE A 40 -4.604 3.104 3.163 1.00 0.00 C ATOM 642 CG PHE A 40 -3.384 2.900 2.298 1.00 0.00 C ATOM 643 CD1 PHE A 40 -2.969 1.604 1.969 1.00 0.00 C ATOM 644 CD2 PHE A 40 -2.672 4.006 1.819 1.00 0.00 C ATOM 645 CE1 PHE A 40 -1.841 1.415 1.163 1.00 0.00 C ATOM 646 CE2 PHE A 40 -1.543 3.816 1.012 1.00 0.00 C ATOM 647 CZ PHE A 40 -1.129 2.520 0.685 1.00 0.00 C ATOM 0 H PHE A 40 -4.120 1.065 5.208 1.00 0.00 H new ATOM 0 HA PHE A 40 -3.529 3.957 4.829 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.325 2.307 2.983 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -5.093 4.042 2.901 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.519 0.751 2.337 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -2.993 5.006 2.072 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.520 0.415 0.910 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.993 4.669 0.643 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.259 2.373 0.063 1.00 0.00 H new ATOM 657 N ASN A 41 -5.939 4.467 5.665 1.00 0.00 N ATOM 658 CA ASN A 41 -7.176 4.682 6.471 1.00 0.00 C ATOM 659 C ASN A 41 -8.361 4.853 5.518 1.00 0.00 C ATOM 660 O ASN A 41 -9.298 5.577 5.798 1.00 0.00 O ATOM 661 CB ASN A 41 -7.018 5.944 7.324 1.00 0.00 C ATOM 662 CG ASN A 41 -5.966 5.700 8.407 1.00 0.00 C ATOM 663 OD1 ASN A 41 -4.784 5.852 8.168 1.00 0.00 O ATOM 664 ND2 ASN A 41 -6.346 5.323 9.597 1.00 0.00 N ATOM 0 H ASN A 41 -5.524 5.314 5.278 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.346 3.827 7.125 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.721 6.785 6.697 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.971 6.208 7.781 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.651 5.156 10.325 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.338 5.195 9.799 1.00 0.00 H new ATOM 671 N LYS A 42 -8.314 4.193 4.389 1.00 0.00 N ATOM 672 CA LYS A 42 -9.416 4.305 3.394 1.00 0.00 C ATOM 673 C LYS A 42 -9.901 2.902 3.024 1.00 0.00 C ATOM 674 O LYS A 42 -9.110 2.001 2.813 1.00 0.00 O ATOM 675 CB LYS A 42 -8.877 5.005 2.146 1.00 0.00 C ATOM 676 CG LYS A 42 -10.034 5.420 1.228 1.00 0.00 C ATOM 677 CD LYS A 42 -10.911 6.471 1.928 1.00 0.00 C ATOM 678 CE LYS A 42 -12.365 5.993 1.968 1.00 0.00 C ATOM 679 NZ LYS A 42 -12.991 6.414 3.253 1.00 0.00 N ATOM 0 H LYS A 42 -7.550 3.576 4.114 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.245 4.877 3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.299 5.883 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.200 4.339 1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.641 5.825 0.295 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.634 4.548 0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.548 6.644 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.846 7.422 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.919 6.410 1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.405 4.908 1.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.979 6.090 3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.467 5.996 4.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.965 7.451 3.328 1.00 0.00 H new ATOM 693 N VAL A 43 -11.192 2.710 2.944 1.00 0.00 N ATOM 694 CA VAL A 43 -11.731 1.364 2.589 1.00 0.00 C ATOM 695 C VAL A 43 -12.319 1.406 1.177 1.00 0.00 C ATOM 696 O VAL A 43 -12.932 2.380 0.780 1.00 0.00 O ATOM 697 CB VAL A 43 -12.823 0.973 3.587 1.00 0.00 C ATOM 698 CG1 VAL A 43 -13.279 -0.461 3.313 1.00 0.00 C ATOM 699 CG2 VAL A 43 -12.267 1.067 5.009 1.00 0.00 C ATOM 0 H VAL A 43 -11.897 3.428 3.109 1.00 0.00 H new ATOM 0 HA VAL A 43 -10.927 0.629 2.625 1.00 0.00 H new ATOM 0 HB VAL A 43 -13.671 1.649 3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -14.057 -0.738 4.025 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -13.674 -0.530 2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -12.432 -1.139 3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -13.043 0.789 5.722 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -11.419 0.390 5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -11.942 2.089 5.206 1.00 0.00 H new ATOM 857 N ASN A 56 -7.952 -1.992 3.082 1.00 0.00 N ATOM 858 CA ASN A 56 -7.070 -1.214 4.006 1.00 0.00 C ATOM 859 C ASN A 56 -5.595 -1.567 3.759 1.00 0.00 C ATOM 860 O ASN A 56 -4.743 -1.278 4.578 1.00 0.00 O ATOM 861 CB ASN A 56 -7.434 -1.532 5.461 1.00 0.00 C ATOM 862 CG ASN A 56 -8.944 -1.376 5.666 1.00 0.00 C ATOM 863 OD1 ASN A 56 -9.606 -0.703 4.902 1.00 0.00 O ATOM 864 ND2 ASN A 56 -9.517 -1.975 6.673 1.00 0.00 N ATOM 0 HA ASN A 56 -7.217 -0.151 3.817 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -7.128 -2.549 5.708 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.896 -0.865 6.134 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.522 -1.878 6.819 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.960 -2.540 7.314 1.00 0.00 H new ATOM 871 N THR A 57 -5.283 -2.173 2.636 1.00 0.00 N ATOM 872 CA THR A 57 -3.862 -2.529 2.335 1.00 0.00 C ATOM 873 C THR A 57 -3.683 -2.613 0.818 1.00 0.00 C ATOM 874 O THR A 57 -4.474 -3.228 0.127 1.00 0.00 O ATOM 875 CB THR A 57 -3.512 -3.882 2.969 1.00 0.00 C ATOM 876 OG1 THR A 57 -4.320 -4.897 2.391 1.00 0.00 O ATOM 877 CG2 THR A 57 -3.763 -3.826 4.477 1.00 0.00 C ATOM 0 H THR A 57 -5.955 -2.436 1.915 1.00 0.00 H new ATOM 0 HA THR A 57 -3.201 -1.766 2.747 1.00 0.00 H new ATOM 0 HB THR A 57 -2.461 -4.105 2.788 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.697 -4.574 1.546 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.513 -4.789 4.923 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.142 -3.048 4.921 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.813 -3.601 4.663 1.00 0.00 H new ATOM 885 N ASN A 58 -2.654 -1.995 0.296 1.00 0.00 N ATOM 886 CA ASN A 58 -2.425 -2.031 -1.179 1.00 0.00 C ATOM 887 C ASN A 58 -1.024 -2.572 -1.475 1.00 0.00 C ATOM 888 O ASN A 58 -0.050 -2.159 -0.875 1.00 0.00 O ATOM 889 CB ASN A 58 -2.556 -0.617 -1.748 1.00 0.00 C ATOM 890 CG ASN A 58 -3.036 -0.692 -3.198 1.00 0.00 C ATOM 891 OD1 ASN A 58 -2.270 -1.000 -4.089 1.00 0.00 O ATOM 892 ND2 ASN A 58 -4.284 -0.423 -3.474 1.00 0.00 N ATOM 0 H ASN A 58 -1.963 -1.467 0.828 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.166 -2.683 -1.642 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -3.260 -0.037 -1.151 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -1.596 -0.103 -1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -4.615 -0.472 -4.438 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -4.927 -0.164 -2.726 1.00 0.00 H new ATOM 899 N ASN A 59 -0.920 -3.491 -2.402 1.00 0.00 N ATOM 900 CA ASN A 59 0.413 -4.066 -2.750 1.00 0.00 C ATOM 901 C ASN A 59 1.265 -2.997 -3.441 1.00 0.00 C ATOM 902 O ASN A 59 0.757 -2.174 -4.177 1.00 0.00 O ATOM 903 CB ASN A 59 0.224 -5.252 -3.701 1.00 0.00 C ATOM 904 CG ASN A 59 -0.501 -6.385 -2.973 1.00 0.00 C ATOM 905 OD1 ASN A 59 0.127 -7.277 -2.437 1.00 0.00 O ATOM 906 ND2 ASN A 59 -1.805 -6.387 -2.929 1.00 0.00 N ATOM 0 H ASN A 59 -1.704 -3.868 -2.934 1.00 0.00 H new ATOM 0 HA ASN A 59 0.912 -4.401 -1.841 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.349 -4.942 -4.575 1.00 0.00 H new ATOM 0 HB3 ASN A 59 1.192 -5.599 -4.062 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.298 -7.137 -2.445 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.332 -5.638 -3.379 1.00 0.00 H new ATOM 913 N PHE A 60 2.556 -3.014 -3.216 1.00 0.00 N ATOM 914 CA PHE A 60 3.450 -2.009 -3.862 1.00 0.00 C ATOM 915 C PHE A 60 4.881 -2.550 -3.894 1.00 0.00 C ATOM 916 O PHE A 60 5.309 -3.248 -2.994 1.00 0.00 O ATOM 917 CB PHE A 60 3.425 -0.700 -3.065 1.00 0.00 C ATOM 918 CG PHE A 60 2.163 0.074 -3.376 1.00 0.00 C ATOM 919 CD1 PHE A 60 1.777 0.298 -4.705 1.00 0.00 C ATOM 920 CD2 PHE A 60 1.381 0.572 -2.329 1.00 0.00 C ATOM 921 CE1 PHE A 60 0.606 1.016 -4.982 1.00 0.00 C ATOM 922 CE2 PHE A 60 0.213 1.290 -2.607 1.00 0.00 C ATOM 923 CZ PHE A 60 -0.175 1.511 -3.933 1.00 0.00 C ATOM 0 H PHE A 60 3.029 -3.684 -2.610 1.00 0.00 H new ATOM 0 HA PHE A 60 3.102 -1.820 -4.877 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.476 -0.914 -1.997 1.00 0.00 H new ATOM 0 HB3 PHE A 60 4.300 -0.098 -3.311 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.382 -0.083 -5.515 1.00 0.00 H new ATOM 0 HD2 PHE A 60 1.679 0.402 -1.305 1.00 0.00 H new ATOM 0 HE1 PHE A 60 0.307 1.187 -6.006 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.390 1.674 -1.797 1.00 0.00 H new ATOM 0 HZ PHE A 60 -1.078 2.064 -4.146 1.00 0.00 H new ATOM 933 N ALA A 61 5.623 -2.227 -4.922 1.00 0.00 N ATOM 934 CA ALA A 61 7.031 -2.708 -5.015 1.00 0.00 C ATOM 935 C ALA A 61 7.925 -1.778 -4.193 1.00 0.00 C ATOM 936 O ALA A 61 7.499 -0.722 -3.761 1.00 0.00 O ATOM 937 CB ALA A 61 7.483 -2.689 -6.477 1.00 0.00 C ATOM 0 H ALA A 61 5.312 -1.649 -5.703 1.00 0.00 H new ATOM 0 HA ALA A 61 7.101 -3.726 -4.631 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.512 -3.041 -6.544 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.838 -3.341 -7.066 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.421 -1.672 -6.864 1.00 0.00 H new ATOM 943 N GLU A 62 9.158 -2.158 -3.973 1.00 0.00 N ATOM 944 CA GLU A 62 10.080 -1.295 -3.175 1.00 0.00 C ATOM 945 C GLU A 62 10.288 0.040 -3.897 1.00 0.00 C ATOM 946 O GLU A 62 10.185 1.097 -3.303 1.00 0.00 O ATOM 947 CB GLU A 62 11.429 -2.001 -3.015 1.00 0.00 C ATOM 948 CG GLU A 62 11.208 -3.401 -2.438 1.00 0.00 C ATOM 949 CD GLU A 62 12.438 -3.821 -1.630 1.00 0.00 C ATOM 950 OE1 GLU A 62 13.532 -3.722 -2.161 1.00 0.00 O ATOM 951 OE2 GLU A 62 12.263 -4.234 -0.496 1.00 0.00 O ATOM 0 H GLU A 62 9.566 -3.029 -4.312 1.00 0.00 H new ATOM 0 HA GLU A 62 9.644 -1.113 -2.193 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.932 -2.069 -3.979 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.078 -1.423 -2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 62 10.323 -3.408 -1.802 1.00 0.00 H new ATOM 0 HG3 GLU A 62 11.028 -4.113 -3.243 1.00 0.00 H new ATOM 958 N HIS A 63 10.580 -0.003 -5.172 1.00 0.00 N ATOM 959 CA HIS A 63 10.800 1.258 -5.942 1.00 0.00 C ATOM 960 C HIS A 63 9.481 2.027 -6.100 1.00 0.00 C ATOM 961 O HIS A 63 9.480 3.207 -6.398 1.00 0.00 O ATOM 962 CB HIS A 63 11.359 0.918 -7.327 1.00 0.00 C ATOM 963 CG HIS A 63 10.447 -0.062 -8.014 1.00 0.00 C ATOM 964 ND1 HIS A 63 10.784 -1.396 -8.178 1.00 0.00 N ATOM 965 CD2 HIS A 63 9.207 0.084 -8.587 1.00 0.00 C ATOM 966 CE1 HIS A 63 9.768 -1.995 -8.825 1.00 0.00 C ATOM 967 NE2 HIS A 63 8.781 -1.138 -9.097 1.00 0.00 N ATOM 0 H HIS A 63 10.676 -0.861 -5.715 1.00 0.00 H new ATOM 0 HA HIS A 63 11.509 1.883 -5.399 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.452 1.824 -7.925 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.359 0.495 -7.233 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.648 1.007 -8.634 1.00 0.00 H new ATOM 0 HE1 HIS A 63 9.753 -3.041 -9.092 1.00 0.00 H new ATOM 0 HE2 HIS A 63 7.903 -1.337 -9.576 1.00 0.00 H new ATOM 975 N GLU A 64 8.359 1.374 -5.907 1.00 0.00 N ATOM 976 CA GLU A 64 7.046 2.072 -6.051 1.00 0.00 C ATOM 977 C GLU A 64 6.737 2.888 -4.789 1.00 0.00 C ATOM 978 O GLU A 64 5.913 3.786 -4.812 1.00 0.00 O ATOM 979 CB GLU A 64 5.941 1.037 -6.270 1.00 0.00 C ATOM 980 CG GLU A 64 5.909 0.626 -7.744 1.00 0.00 C ATOM 981 CD GLU A 64 4.472 0.294 -8.150 1.00 0.00 C ATOM 982 OE1 GLU A 64 3.773 -0.301 -7.347 1.00 0.00 O ATOM 983 OE2 GLU A 64 4.097 0.640 -9.258 1.00 0.00 O ATOM 0 H GLU A 64 8.298 0.387 -5.656 1.00 0.00 H new ATOM 0 HA GLU A 64 7.095 2.746 -6.906 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.117 0.164 -5.642 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.977 1.452 -5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.297 1.433 -8.366 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.553 -0.239 -7.906 1.00 0.00 H new ATOM 990 N LEU A 65 7.382 2.583 -3.687 1.00 0.00 N ATOM 991 CA LEU A 65 7.119 3.340 -2.428 1.00 0.00 C ATOM 992 C LEU A 65 8.250 4.342 -2.189 1.00 0.00 C ATOM 993 O LEU A 65 9.394 4.089 -2.516 1.00 0.00 O ATOM 994 CB LEU A 65 7.049 2.365 -1.251 1.00 0.00 C ATOM 995 CG LEU A 65 5.993 1.295 -1.530 1.00 0.00 C ATOM 996 CD1 LEU A 65 6.344 0.021 -0.761 1.00 0.00 C ATOM 997 CD2 LEU A 65 4.623 1.803 -1.076 1.00 0.00 C ATOM 0 H LEU A 65 8.079 1.842 -3.608 1.00 0.00 H new ATOM 0 HA LEU A 65 6.172 3.873 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.021 1.898 -1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 65 6.803 2.902 -0.335 1.00 0.00 H new ATOM 0 HG LEU A 65 5.966 1.079 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.592 -0.743 -0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.321 -0.340 -1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.370 0.236 0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.869 1.042 -1.274 1.00 0.00 H new ATOM 0 HD22 LEU A 65 4.650 2.018 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 65 4.373 2.712 -1.622 1.00 0.00 H new ATOM 1009 N GLU A 66 7.934 5.476 -1.617 1.00 0.00 N ATOM 1010 CA GLU A 66 8.983 6.503 -1.347 1.00 0.00 C ATOM 1011 C GLU A 66 9.108 6.712 0.164 1.00 0.00 C ATOM 1012 O GLU A 66 8.463 7.570 0.734 1.00 0.00 O ATOM 1013 CB GLU A 66 8.590 7.822 -2.014 1.00 0.00 C ATOM 1014 CG GLU A 66 9.851 8.615 -2.360 1.00 0.00 C ATOM 1015 CD GLU A 66 9.526 10.110 -2.380 1.00 0.00 C ATOM 1016 OE1 GLU A 66 8.632 10.492 -3.116 1.00 0.00 O ATOM 1017 OE2 GLU A 66 10.176 10.846 -1.656 1.00 0.00 O ATOM 0 H GLU A 66 6.992 5.735 -1.325 1.00 0.00 H new ATOM 0 HA GLU A 66 9.938 6.165 -1.750 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.011 7.627 -2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.954 8.404 -1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 66 10.633 8.412 -1.628 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.235 8.303 -3.331 1.00 0.00 H new ATOM 1024 N VAL A 67 9.936 5.932 0.815 1.00 0.00 N ATOM 1025 CA VAL A 67 10.109 6.074 2.295 1.00 0.00 C ATOM 1026 C VAL A 67 10.561 7.499 2.632 1.00 0.00 C ATOM 1027 O VAL A 67 11.670 7.896 2.326 1.00 0.00 O ATOM 1028 CB VAL A 67 11.164 5.079 2.782 1.00 0.00 C ATOM 1029 CG1 VAL A 67 11.227 5.107 4.311 1.00 0.00 C ATOM 1030 CG2 VAL A 67 10.791 3.670 2.315 1.00 0.00 C ATOM 0 H VAL A 67 10.501 5.201 0.384 1.00 0.00 H new ATOM 0 HA VAL A 67 9.158 5.872 2.788 1.00 0.00 H new ATOM 0 HB VAL A 67 12.136 5.353 2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 67 11.979 4.398 4.657 1.00 0.00 H new ATOM 0 HG12 VAL A 67 11.492 6.110 4.646 1.00 0.00 H new ATOM 0 HG13 VAL A 67 10.255 4.833 4.720 1.00 0.00 H new ATOM 0 HG21 VAL A 67 11.543 2.961 2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 67 9.818 3.397 2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.746 3.648 1.226 1.00 0.00 H new ATOM 1040 N VAL A 68 9.706 8.266 3.259 1.00 0.00 N ATOM 1041 CA VAL A 68 10.073 9.668 3.620 1.00 0.00 C ATOM 1042 C VAL A 68 10.246 9.776 5.137 1.00 0.00 C ATOM 1043 O VAL A 68 11.020 10.580 5.624 1.00 0.00 O ATOM 1044 CB VAL A 68 8.965 10.619 3.164 1.00 0.00 C ATOM 1045 CG1 VAL A 68 8.892 10.623 1.635 1.00 0.00 C ATOM 1046 CG2 VAL A 68 7.623 10.152 3.734 1.00 0.00 C ATOM 0 H VAL A 68 8.767 7.981 3.537 1.00 0.00 H new ATOM 0 HA VAL A 68 11.008 9.937 3.128 1.00 0.00 H new ATOM 0 HB VAL A 68 9.183 11.625 3.522 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.102 11.301 1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.846 10.955 1.226 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.675 9.616 1.278 1.00 0.00 H new ATOM 0 HG21 VAL A 68 6.834 10.830 3.409 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.407 9.145 3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 68 7.672 10.148 4.823 1.00 0.00 H new