USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 451 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 11 LYS NZ :NH3+ 159:sc= -0.036 (180deg=-0.335) USER MOD Single : A 19 HIS : no HD1:sc= -0.0325 X(o=-0.033,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= 0.622 (180deg=0.355) USER MOD Single : A 29 ASN : amide:sc= -0.434 K(o=-0.43,f=-2.8) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0.965 K(o=0.97,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.00101) USER MOD Single : A 41 HIS : no HD1:sc=-0.000105 X(o=-0.0001,f=0) USER MOD Single : A 42 CYS SG : rot -123:sc= 1.19 USER MOD Single : A 48 ASN : amide:sc= -0.535 K(o=-0.53,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 146:sc= -0.0673 (180deg=-1.39!) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.613 -5.492 3.204 1.00 0.00 N ATOM 67 CA ARG A 8 0.382 -5.134 2.509 1.00 0.00 C ATOM 68 C ARG A 8 0.673 -4.228 1.317 1.00 0.00 C ATOM 69 O ARG A 8 1.797 -3.756 1.144 1.00 0.00 O ATOM 70 CB ARG A 8 -0.585 -4.437 3.469 1.00 0.00 C ATOM 71 CG ARG A 8 -1.455 -5.399 4.262 1.00 0.00 C ATOM 72 CD ARG A 8 -2.470 -4.656 5.118 1.00 0.00 C ATOM 73 NE ARG A 8 -3.313 -5.570 5.885 1.00 0.00 N ATOM 74 CZ ARG A 8 -3.929 -5.230 7.011 1.00 0.00 C ATOM 75 NH1 ARG A 8 -3.799 -4.004 7.498 1.00 0.00 N ATOM 76 NH2 ARG A 8 -4.681 -6.117 7.651 1.00 0.00 N ATOM 0 HA ARG A 8 -0.078 -6.051 2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.014 -3.821 4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.227 -3.765 2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.975 -6.069 3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.825 -6.020 4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.947 -3.986 5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.097 -4.034 4.479 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.435 -6.521 5.537 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.224 -3.319 7.007 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.274 -3.746 8.363 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.786 -7.060 7.278 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.154 -5.855 8.516 1.00 0.00 H new ATOM 90 N ARG A 9 -0.346 -3.991 0.498 1.00 0.00 N ATOM 91 CA ARG A 9 -0.199 -3.143 -0.679 1.00 0.00 C ATOM 92 C ARG A 9 -1.464 -2.324 -0.921 1.00 0.00 C ATOM 93 O ARG A 9 -2.576 -2.843 -0.837 1.00 0.00 O ATOM 94 CB ARG A 9 0.113 -3.995 -1.911 1.00 0.00 C ATOM 95 CG ARG A 9 1.404 -4.788 -1.792 1.00 0.00 C ATOM 96 CD ARG A 9 1.943 -5.183 -3.158 1.00 0.00 C ATOM 97 NE ARG A 9 1.399 -6.459 -3.612 1.00 0.00 N ATOM 98 CZ ARG A 9 1.908 -7.160 -4.619 1.00 0.00 C ATOM 99 NH1 ARG A 9 2.970 -6.709 -5.272 1.00 0.00 N ATOM 100 NH2 ARG A 9 1.356 -8.312 -4.975 1.00 0.00 N ATOM 0 H ARG A 9 -1.282 -4.374 0.628 1.00 0.00 H new ATOM 0 HA ARG A 9 0.629 -2.457 -0.500 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.713 -4.685 -2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.174 -3.346 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.150 -4.194 -1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.229 -5.684 -1.196 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.699 -4.406 -3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.030 -5.247 -3.114 1.00 0.00 H new ATOM 0 HE ARG A 9 0.582 -6.833 -3.129 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.397 -5.823 -5.001 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.360 -7.248 -6.045 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.539 -8.662 -4.475 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.749 -8.848 -5.749 1.00 0.00 H new ATOM 114 N ALA A 10 -1.284 -1.042 -1.220 1.00 0.00 N ATOM 115 CA ALA A 10 -2.410 -0.153 -1.475 1.00 0.00 C ATOM 116 C ALA A 10 -2.381 0.374 -2.906 1.00 0.00 C ATOM 117 O ALA A 10 -1.316 0.648 -3.457 1.00 0.00 O ATOM 118 CB ALA A 10 -2.403 1.004 -0.486 1.00 0.00 C ATOM 0 H ALA A 10 -0.369 -0.596 -1.292 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.329 -0.725 -1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.249 1.660 -0.688 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.479 0.615 0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.475 1.566 -0.590 1.00 0.00 H new ATOM 124 N LYS A 11 -3.559 0.511 -3.506 1.00 0.00 N ATOM 125 CA LYS A 11 -3.669 1.005 -4.873 1.00 0.00 C ATOM 126 C LYS A 11 -3.906 2.511 -4.891 1.00 0.00 C ATOM 127 O LYS A 11 -4.772 3.020 -4.178 1.00 0.00 O ATOM 128 CB LYS A 11 -4.809 0.290 -5.604 1.00 0.00 C ATOM 129 CG LYS A 11 -4.751 0.439 -7.115 1.00 0.00 C ATOM 130 CD LYS A 11 -6.067 0.049 -7.765 1.00 0.00 C ATOM 131 CE LYS A 11 -7.098 1.161 -7.645 1.00 0.00 C ATOM 132 NZ LYS A 11 -6.724 2.354 -8.453 1.00 0.00 N ATOM 0 H LYS A 11 -4.451 0.286 -3.066 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.729 0.798 -5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.784 -0.770 -5.351 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.761 0.681 -5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.510 1.471 -7.371 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.949 -0.184 -7.512 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.900 -0.182 -8.817 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.451 -0.857 -7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.070 0.792 -7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.201 1.449 -6.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.572 2.927 -8.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.029 2.924 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.309 2.046 -9.356 1.00 0.00 H new ATOM 146 N ALA A 12 -3.135 3.217 -5.709 1.00 0.00 N ATOM 147 CA ALA A 12 -3.264 4.666 -5.822 1.00 0.00 C ATOM 148 C ALA A 12 -4.464 5.043 -6.684 1.00 0.00 C ATOM 149 O ALA A 12 -4.416 4.947 -7.910 1.00 0.00 O ATOM 150 CB ALA A 12 -1.989 5.265 -6.397 1.00 0.00 C ATOM 0 H ALA A 12 -2.413 2.810 -6.304 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.425 5.072 -4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.099 6.347 -6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.150 5.032 -5.741 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.804 4.846 -7.386 1.00 0.00 H new ATOM 156 N LEU A 13 -5.539 5.475 -6.034 1.00 0.00 N ATOM 157 CA LEU A 13 -6.754 5.869 -6.742 1.00 0.00 C ATOM 158 C LEU A 13 -6.484 7.048 -7.671 1.00 0.00 C ATOM 159 O LEU A 13 -7.084 7.157 -8.742 1.00 0.00 O ATOM 160 CB LEU A 13 -7.854 6.233 -5.742 1.00 0.00 C ATOM 161 CG LEU A 13 -8.110 5.219 -4.627 1.00 0.00 C ATOM 162 CD1 LEU A 13 -8.724 5.903 -3.415 1.00 0.00 C ATOM 163 CD2 LEU A 13 -9.013 4.098 -5.123 1.00 0.00 C ATOM 0 H LEU A 13 -5.595 5.562 -5.019 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.085 5.024 -7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.600 7.189 -5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.783 6.380 -6.292 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.155 4.785 -4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.899 5.166 -2.631 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.043 6.670 -3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.670 6.364 -3.698 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.185 3.385 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.966 4.515 -5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.535 3.590 -5.961 1.00 0.00 H new ATOM 175 N LEU A 14 -5.578 7.926 -7.257 1.00 0.00 N ATOM 176 CA LEU A 14 -5.227 9.096 -8.054 1.00 0.00 C ATOM 177 C LEU A 14 -3.752 9.445 -7.889 1.00 0.00 C ATOM 178 O LEU A 14 -3.056 8.865 -7.056 1.00 0.00 O ATOM 179 CB LEU A 14 -6.093 10.291 -7.651 1.00 0.00 C ATOM 180 CG LEU A 14 -5.857 10.848 -6.247 1.00 0.00 C ATOM 181 CD1 LEU A 14 -6.196 12.330 -6.196 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.677 10.077 -5.222 1.00 0.00 C ATOM 0 H LEU A 14 -5.073 7.850 -6.374 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.410 8.859 -9.102 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.928 11.093 -8.371 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.140 9.999 -7.733 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.801 10.729 -6.003 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.022 12.709 -5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.566 12.872 -6.901 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.244 12.473 -6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.496 10.487 -4.228 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.736 10.164 -5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.386 9.027 -5.239 1.00 0.00 H new ATOM 194 N ASP A 15 -3.282 10.398 -8.685 1.00 0.00 N ATOM 195 CA ASP A 15 -1.889 10.828 -8.625 1.00 0.00 C ATOM 196 C ASP A 15 -1.639 11.687 -7.391 1.00 0.00 C ATOM 197 O ASP A 15 -2.454 12.541 -7.039 1.00 0.00 O ATOM 198 CB ASP A 15 -1.518 11.607 -9.888 1.00 0.00 C ATOM 199 CG ASP A 15 -0.267 12.443 -9.706 1.00 0.00 C ATOM 200 OD1 ASP A 15 0.807 11.856 -9.463 1.00 0.00 O ATOM 201 OD2 ASP A 15 -0.363 13.685 -9.806 1.00 0.00 O ATOM 0 H ASP A 15 -3.845 10.888 -9.380 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.262 9.938 -8.560 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.368 10.908 -10.711 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.348 12.256 -10.168 1.00 0.00 H new ATOM 206 N PHE A 16 -0.506 11.455 -6.735 1.00 0.00 N ATOM 207 CA PHE A 16 -0.149 12.207 -5.537 1.00 0.00 C ATOM 208 C PHE A 16 1.245 12.814 -5.671 1.00 0.00 C ATOM 209 O PHE A 16 2.247 12.102 -5.645 1.00 0.00 O ATOM 210 CB PHE A 16 -0.207 11.302 -4.304 1.00 0.00 C ATOM 211 CG PHE A 16 0.245 11.979 -3.043 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.426 13.090 -2.558 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.342 11.505 -2.340 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.013 13.715 -1.396 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.759 12.125 -1.178 1.00 0.00 C ATOM 216 CZ PHE A 16 1.082 13.232 -0.706 1.00 0.00 C ATOM 0 H PHE A 16 0.180 10.753 -7.013 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.869 13.017 -5.419 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.229 10.948 -4.171 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.414 10.424 -4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.282 13.472 -3.094 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.877 10.641 -2.705 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.546 14.580 -1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.614 11.744 -0.639 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.408 13.719 0.201 1.00 0.00 H new ATOM 226 N GLU A 17 1.298 14.135 -5.816 1.00 0.00 N ATOM 227 CA GLU A 17 2.567 14.838 -5.956 1.00 0.00 C ATOM 228 C GLU A 17 3.115 15.248 -4.592 1.00 0.00 C ATOM 229 O GLU A 17 2.650 16.217 -3.991 1.00 0.00 O ATOM 230 CB GLU A 17 2.397 16.072 -6.842 1.00 0.00 C ATOM 231 CG GLU A 17 3.604 16.995 -6.837 1.00 0.00 C ATOM 232 CD GLU A 17 4.662 16.579 -7.842 1.00 0.00 C ATOM 233 OE1 GLU A 17 4.289 16.207 -8.974 1.00 0.00 O ATOM 234 OE2 GLU A 17 5.860 16.625 -7.495 1.00 0.00 O ATOM 0 H GLU A 17 0.476 14.739 -5.839 1.00 0.00 H new ATOM 0 HA GLU A 17 3.279 14.159 -6.425 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.200 15.750 -7.865 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.522 16.630 -6.509 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.280 18.012 -7.057 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.042 17.009 -5.839 1.00 0.00 H new ATOM 241 N ARG A 18 4.106 14.506 -4.111 1.00 0.00 N ATOM 242 CA ARG A 18 4.716 14.790 -2.817 1.00 0.00 C ATOM 243 C ARG A 18 5.416 16.147 -2.833 1.00 0.00 C ATOM 244 O ARG A 18 6.262 16.409 -3.689 1.00 0.00 O ATOM 245 CB ARG A 18 5.715 13.692 -2.447 1.00 0.00 C ATOM 246 CG ARG A 18 7.043 13.806 -3.177 1.00 0.00 C ATOM 247 CD ARG A 18 7.778 12.476 -3.209 1.00 0.00 C ATOM 248 NE ARG A 18 9.227 12.651 -3.236 1.00 0.00 N ATOM 249 CZ ARG A 18 10.087 11.732 -2.810 1.00 0.00 C ATOM 250 NH1 ARG A 18 9.645 10.580 -2.324 1.00 0.00 N ATOM 251 NH2 ARG A 18 11.391 11.966 -2.866 1.00 0.00 N ATOM 0 H ARG A 18 4.504 13.703 -4.598 1.00 0.00 H new ATOM 0 HA ARG A 18 3.924 14.817 -2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.897 13.725 -1.373 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.272 12.721 -2.666 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.870 14.152 -4.196 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.665 14.555 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.500 11.888 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.465 11.910 -4.086 1.00 0.00 H new ATOM 0 HE ARG A 18 9.600 13.527 -3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.643 10.398 -2.277 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.307 9.876 -1.998 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.735 12.852 -3.236 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.050 11.260 -2.539 1.00 0.00 H new ATOM 265 N HIS A 19 5.058 17.004 -1.883 1.00 0.00 N ATOM 266 CA HIS A 19 5.652 18.333 -1.788 1.00 0.00 C ATOM 267 C HIS A 19 7.054 18.260 -1.193 1.00 0.00 C ATOM 268 O HIS A 19 7.992 18.863 -1.712 1.00 0.00 O ATOM 269 CB HIS A 19 4.770 19.249 -0.939 1.00 0.00 C ATOM 270 CG HIS A 19 5.315 20.636 -0.793 1.00 0.00 C ATOM 271 ND1 HIS A 19 4.999 21.664 -1.656 1.00 0.00 N ATOM 272 CD2 HIS A 19 6.158 21.165 0.125 1.00 0.00 C ATOM 273 CE1 HIS A 19 5.626 22.764 -1.279 1.00 0.00 C ATOM 274 NE2 HIS A 19 6.336 22.487 -0.199 1.00 0.00 N ATOM 0 H HIS A 19 4.359 16.802 -1.168 1.00 0.00 H new ATOM 0 HA HIS A 19 5.726 18.744 -2.795 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.778 19.302 -1.387 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.649 18.809 0.051 1.00 0.00 H new ATOM 0 HD2 HIS A 19 6.607 20.644 0.958 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.568 23.725 -1.769 1.00 0.00 H new ATOM 0 HE2 HIS A 19 6.921 23.148 0.311 1.00 0.00 H new ATOM 283 N ASP A 20 7.189 17.516 -0.099 1.00 0.00 N ATOM 284 CA ASP A 20 8.477 17.365 0.568 1.00 0.00 C ATOM 285 C ASP A 20 9.038 15.962 0.352 1.00 0.00 C ATOM 286 O ASP A 20 8.293 14.983 0.321 1.00 0.00 O ATOM 287 CB ASP A 20 8.338 17.648 2.064 1.00 0.00 C ATOM 288 CG ASP A 20 8.443 19.125 2.386 1.00 0.00 C ATOM 289 OD1 ASP A 20 9.029 19.870 1.572 1.00 0.00 O ATOM 290 OD2 ASP A 20 7.939 19.537 3.452 1.00 0.00 O ATOM 0 H ASP A 20 6.423 17.009 0.344 1.00 0.00 H new ATOM 0 HA ASP A 20 9.170 18.086 0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.378 17.270 2.415 1.00 0.00 H new ATOM 0 HB3 ASP A 20 9.112 17.105 2.607 1.00 0.00 H new ATOM 295 N ASP A 21 10.355 15.875 0.203 1.00 0.00 N ATOM 296 CA ASP A 21 11.016 14.592 -0.011 1.00 0.00 C ATOM 297 C ASP A 21 10.417 13.516 0.889 1.00 0.00 C ATOM 298 O ASP A 21 9.964 12.475 0.411 1.00 0.00 O ATOM 299 CB ASP A 21 12.517 14.717 0.256 1.00 0.00 C ATOM 300 CG ASP A 21 12.820 15.576 1.468 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.752 15.054 2.600 1.00 0.00 O ATOM 302 OD2 ASP A 21 13.128 16.773 1.285 1.00 0.00 O ATOM 0 H ASP A 21 10.986 16.676 0.226 1.00 0.00 H new ATOM 0 HA ASP A 21 10.862 14.301 -1.050 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.941 13.724 0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.004 15.145 -0.620 1.00 0.00 H new ATOM 307 N ASP A 22 10.416 13.773 2.192 1.00 0.00 N ATOM 308 CA ASP A 22 9.872 12.826 3.159 1.00 0.00 C ATOM 309 C ASP A 22 8.634 12.131 2.600 1.00 0.00 C ATOM 310 O ASP A 22 8.555 10.903 2.580 1.00 0.00 O ATOM 311 CB ASP A 22 9.526 13.541 4.466 1.00 0.00 C ATOM 312 CG ASP A 22 10.719 14.251 5.071 1.00 0.00 C ATOM 313 OD1 ASP A 22 11.554 13.573 5.704 1.00 0.00 O ATOM 314 OD2 ASP A 22 10.820 15.486 4.913 1.00 0.00 O ATOM 0 H ASP A 22 10.786 14.630 2.604 1.00 0.00 H new ATOM 0 HA ASP A 22 10.632 12.070 3.359 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.732 14.264 4.282 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.137 12.816 5.181 1.00 0.00 H new ATOM 319 N GLU A 23 7.668 12.925 2.148 1.00 0.00 N ATOM 320 CA GLU A 23 6.433 12.387 1.591 1.00 0.00 C ATOM 321 C GLU A 23 6.729 11.415 0.453 1.00 0.00 C ATOM 322 O GLU A 23 7.788 11.478 -0.174 1.00 0.00 O ATOM 323 CB GLU A 23 5.536 13.520 1.090 1.00 0.00 C ATOM 324 CG GLU A 23 4.655 14.122 2.170 1.00 0.00 C ATOM 325 CD GLU A 23 3.324 13.409 2.302 1.00 0.00 C ATOM 326 OE1 GLU A 23 3.319 12.160 2.298 1.00 0.00 O ATOM 327 OE2 GLU A 23 2.288 14.098 2.412 1.00 0.00 O ATOM 0 H GLU A 23 7.717 13.944 2.157 1.00 0.00 H new ATOM 0 HA GLU A 23 5.913 11.846 2.382 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.161 14.305 0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.904 13.143 0.286 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.180 14.084 3.125 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.479 15.174 1.945 1.00 0.00 H new ATOM 334 N LEU A 24 5.787 10.516 0.190 1.00 0.00 N ATOM 335 CA LEU A 24 5.944 9.530 -0.873 1.00 0.00 C ATOM 336 C LEU A 24 4.958 9.788 -2.007 1.00 0.00 C ATOM 337 O LEU A 24 3.757 9.564 -1.861 1.00 0.00 O ATOM 338 CB LEU A 24 5.744 8.117 -0.319 1.00 0.00 C ATOM 339 CG LEU A 24 6.013 6.970 -1.294 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.498 6.872 -1.607 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.498 5.657 -0.725 1.00 0.00 C ATOM 0 H LEU A 24 4.906 10.450 0.699 1.00 0.00 H new ATOM 0 HA LEU A 24 6.955 9.619 -1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.395 7.992 0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.718 8.030 0.039 1.00 0.00 H new ATOM 0 HG LEU A 24 5.481 7.175 -2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.670 6.050 -2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.837 7.805 -2.057 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.053 6.690 -0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.697 4.851 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.003 5.446 0.218 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.424 5.731 -0.553 1.00 0.00 H new ATOM 353 N GLY A 25 5.473 10.259 -3.138 1.00 0.00 N ATOM 354 CA GLY A 25 4.625 10.539 -4.282 1.00 0.00 C ATOM 355 C GLY A 25 4.384 9.310 -5.137 1.00 0.00 C ATOM 356 O GLY A 25 5.215 8.403 -5.183 1.00 0.00 O ATOM 0 H GLY A 25 6.464 10.452 -3.283 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.669 10.930 -3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.086 11.317 -4.891 1.00 0.00 H new ATOM 360 N PHE A 26 3.243 9.280 -5.817 1.00 0.00 N ATOM 361 CA PHE A 26 2.892 8.154 -6.675 1.00 0.00 C ATOM 362 C PHE A 26 1.942 8.589 -7.784 1.00 0.00 C ATOM 363 O PHE A 26 1.490 9.734 -7.816 1.00 0.00 O ATOM 364 CB PHE A 26 2.251 7.037 -5.848 1.00 0.00 C ATOM 365 CG PHE A 26 1.366 7.541 -4.744 1.00 0.00 C ATOM 366 CD1 PHE A 26 1.893 7.837 -3.497 1.00 0.00 C ATOM 367 CD2 PHE A 26 0.009 7.717 -4.953 1.00 0.00 C ATOM 368 CE1 PHE A 26 1.080 8.300 -2.480 1.00 0.00 C ATOM 369 CE2 PHE A 26 -0.809 8.180 -3.939 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.272 8.473 -2.701 1.00 0.00 C ATOM 0 H PHE A 26 2.545 10.023 -5.791 1.00 0.00 H new ATOM 0 HA PHE A 26 3.808 7.780 -7.133 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.666 6.397 -6.508 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.038 6.417 -5.418 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.950 7.704 -3.318 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.416 7.490 -5.920 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.502 8.527 -1.512 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.866 8.312 -4.115 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.908 8.837 -1.907 1.00 0.00 H new ATOM 380 N ARG A 27 1.643 7.668 -8.695 1.00 0.00 N ATOM 381 CA ARG A 27 0.748 7.957 -9.810 1.00 0.00 C ATOM 382 C ARG A 27 -0.547 7.159 -9.686 1.00 0.00 C ATOM 383 O ARG A 27 -0.686 6.309 -8.807 1.00 0.00 O ATOM 384 CB ARG A 27 1.433 7.637 -11.138 1.00 0.00 C ATOM 385 CG ARG A 27 2.579 8.575 -11.474 1.00 0.00 C ATOM 386 CD ARG A 27 2.075 9.957 -11.860 1.00 0.00 C ATOM 387 NE ARG A 27 3.123 10.970 -11.763 1.00 0.00 N ATOM 388 CZ ARG A 27 4.031 11.180 -12.710 1.00 0.00 C ATOM 389 NH1 ARG A 27 4.019 10.453 -13.817 1.00 0.00 N ATOM 390 NH2 ARG A 27 4.952 12.121 -12.548 1.00 0.00 N ATOM 0 H ARG A 27 2.007 6.715 -8.683 1.00 0.00 H new ATOM 0 HA ARG A 27 0.505 9.019 -9.783 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.809 6.615 -11.106 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.694 7.679 -11.938 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.247 8.657 -10.616 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.163 8.158 -12.294 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.690 9.931 -12.879 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.243 10.233 -11.212 1.00 0.00 H new ATOM 0 HE ARG A 27 3.160 11.547 -10.923 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.311 9.730 -13.944 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.717 10.617 -14.542 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.963 12.683 -11.697 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.649 12.283 -13.275 1.00 0.00 H new ATOM 404 N LYS A 28 -1.495 7.441 -10.575 1.00 0.00 N ATOM 405 CA LYS A 28 -2.779 6.750 -10.568 1.00 0.00 C ATOM 406 C LYS A 28 -2.619 5.297 -11.005 1.00 0.00 C ATOM 407 O LYS A 28 -1.814 4.989 -11.884 1.00 0.00 O ATOM 408 CB LYS A 28 -3.770 7.463 -11.491 1.00 0.00 C ATOM 409 CG LYS A 28 -5.186 6.919 -11.401 1.00 0.00 C ATOM 410 CD LYS A 28 -6.091 7.546 -12.448 1.00 0.00 C ATOM 411 CE LYS A 28 -7.559 7.312 -12.125 1.00 0.00 C ATOM 412 NZ LYS A 28 -8.106 8.371 -11.232 1.00 0.00 N ATOM 0 H LYS A 28 -1.398 8.143 -11.309 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.164 6.764 -9.548 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.782 8.525 -11.246 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.421 7.377 -12.520 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.170 5.837 -11.533 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.589 7.113 -10.407 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.896 8.617 -12.506 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.861 7.127 -13.428 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.134 7.284 -13.050 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.675 6.339 -11.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.141 8.406 -11.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.857 8.156 -10.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.702 9.292 -11.498 1.00 0.00 H new ATOM 426 N ASN A 29 -3.390 4.408 -10.387 1.00 0.00 N ATOM 427 CA ASN A 29 -3.333 2.989 -10.713 1.00 0.00 C ATOM 428 C ASN A 29 -1.933 2.432 -10.474 1.00 0.00 C ATOM 429 O ASN A 29 -1.414 1.659 -11.282 1.00 0.00 O ATOM 430 CB ASN A 29 -3.744 2.761 -12.170 1.00 0.00 C ATOM 431 CG ASN A 29 -5.206 3.082 -12.414 1.00 0.00 C ATOM 432 OD1 ASN A 29 -5.896 3.592 -11.533 1.00 0.00 O ATOM 433 ND2 ASN A 29 -5.684 2.780 -13.616 1.00 0.00 N ATOM 0 H ASN A 29 -4.062 4.646 -9.657 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.030 2.464 -10.060 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.125 3.379 -12.820 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.552 1.723 -12.441 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.661 2.970 -13.839 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.074 2.358 -14.316 1.00 0.00 H new ATOM 440 N ASP A 30 -1.325 2.829 -9.361 1.00 0.00 N ATOM 441 CA ASP A 30 0.014 2.368 -9.016 1.00 0.00 C ATOM 442 C ASP A 30 0.005 1.616 -7.688 1.00 0.00 C ATOM 443 O ASP A 30 -0.722 1.978 -6.764 1.00 0.00 O ATOM 444 CB ASP A 30 0.979 3.552 -8.938 1.00 0.00 C ATOM 445 CG ASP A 30 1.265 4.157 -10.298 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.333 4.221 -11.127 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.420 4.568 -10.534 1.00 0.00 O ATOM 0 H ASP A 30 -1.739 3.469 -8.683 1.00 0.00 H new ATOM 0 HA ASP A 30 0.349 1.686 -9.797 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.559 4.317 -8.285 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.915 3.225 -8.485 1.00 0.00 H new ATOM 452 N ILE A 31 0.814 0.565 -7.604 1.00 0.00 N ATOM 453 CA ILE A 31 0.899 -0.238 -6.391 1.00 0.00 C ATOM 454 C ILE A 31 2.038 0.235 -5.496 1.00 0.00 C ATOM 455 O ILE A 31 3.183 0.349 -5.938 1.00 0.00 O ATOM 456 CB ILE A 31 1.102 -1.730 -6.716 1.00 0.00 C ATOM 457 CG1 ILE A 31 0.040 -2.207 -7.708 1.00 0.00 C ATOM 458 CG2 ILE A 31 1.058 -2.560 -5.443 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.322 -2.409 -7.085 1.00 0.00 C ATOM 0 H ILE A 31 1.420 0.250 -8.362 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.048 -0.114 -5.865 1.00 0.00 H new ATOM 0 HB ILE A 31 2.083 -1.857 -7.174 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.043 -1.480 -8.516 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.368 -3.145 -8.156 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.203 -3.612 -5.689 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.849 -2.233 -4.768 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.091 -2.431 -4.958 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.024 -2.747 -7.847 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.254 -3.158 -6.296 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.672 -1.467 -6.662 1.00 0.00 H new ATOM 471 N ILE A 32 1.719 0.510 -4.236 1.00 0.00 N ATOM 472 CA ILE A 32 2.717 0.969 -3.277 1.00 0.00 C ATOM 473 C ILE A 32 2.749 0.072 -2.045 1.00 0.00 C ATOM 474 O ILE A 32 1.724 -0.152 -1.400 1.00 0.00 O ATOM 475 CB ILE A 32 2.449 2.419 -2.836 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.454 3.353 -4.049 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.485 2.863 -1.814 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.576 4.573 -3.875 1.00 0.00 C ATOM 0 H ILE A 32 0.777 0.423 -3.855 1.00 0.00 H new ATOM 0 HA ILE A 32 3.682 0.924 -3.781 1.00 0.00 H new ATOM 0 HB ILE A 32 1.465 2.465 -2.369 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.476 3.676 -4.245 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.122 2.798 -4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.281 3.890 -1.512 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.437 2.212 -0.941 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.480 2.805 -2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.628 5.190 -4.772 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.545 4.259 -3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.921 5.151 -3.018 1.00 0.00 H new ATOM 490 N THR A 33 3.933 -0.439 -1.721 1.00 0.00 N ATOM 491 CA THR A 33 4.099 -1.312 -0.565 1.00 0.00 C ATOM 492 C THR A 33 3.965 -0.530 0.737 1.00 0.00 C ATOM 493 O THR A 33 4.471 0.586 0.856 1.00 0.00 O ATOM 494 CB THR A 33 5.467 -2.020 -0.589 1.00 0.00 C ATOM 495 OG1 THR A 33 5.575 -2.838 -1.759 1.00 0.00 O ATOM 496 CG2 THR A 33 5.652 -2.877 0.655 1.00 0.00 C ATOM 0 H THR A 33 4.791 -0.263 -2.243 1.00 0.00 H new ATOM 0 HA THR A 33 3.310 -2.062 -0.617 1.00 0.00 H new ATOM 0 HB THR A 33 6.247 -1.259 -0.607 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.448 -3.283 -1.767 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.625 -3.368 0.617 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.598 -2.247 1.543 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.866 -3.631 0.697 1.00 0.00 H new ATOM 504 N ILE A 34 3.282 -1.123 1.710 1.00 0.00 N ATOM 505 CA ILE A 34 3.085 -0.482 3.003 1.00 0.00 C ATOM 506 C ILE A 34 4.065 -1.023 4.040 1.00 0.00 C ATOM 507 O ILE A 34 4.007 -2.196 4.411 1.00 0.00 O ATOM 508 CB ILE A 34 1.647 -0.685 3.519 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.638 -0.130 2.512 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.471 -0.020 4.875 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.802 -0.396 2.889 1.00 0.00 C ATOM 0 H ILE A 34 2.856 -2.046 1.627 1.00 0.00 H new ATOM 0 HA ILE A 34 3.264 0.583 2.857 1.00 0.00 H new ATOM 0 HB ILE A 34 1.466 -1.754 3.635 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.787 0.945 2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.836 -0.568 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.450 -0.173 5.225 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.169 -0.458 5.588 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.668 1.048 4.785 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.461 0.026 2.130 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.968 -1.471 2.957 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.017 0.066 3.853 1.00 0.00 H new ATOM 523 N ILE A 35 4.961 -0.158 4.504 1.00 0.00 N ATOM 524 CA ILE A 35 5.952 -0.548 5.501 1.00 0.00 C ATOM 525 C ILE A 35 5.426 -0.325 6.914 1.00 0.00 C ATOM 526 O ILE A 35 5.252 -1.272 7.679 1.00 0.00 O ATOM 527 CB ILE A 35 7.266 0.236 5.323 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.808 0.050 3.904 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.292 -0.213 6.351 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.336 -1.342 3.637 1.00 0.00 C ATOM 0 H ILE A 35 5.021 0.816 4.206 1.00 0.00 H new ATOM 0 HA ILE A 35 6.149 -1.610 5.354 1.00 0.00 H new ATOM 0 HB ILE A 35 7.064 1.296 5.478 1.00 0.00 H new ATOM 0 HG12 ILE A 35 7.016 0.273 3.189 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.606 0.772 3.731 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.215 0.350 6.213 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.904 -0.034 7.354 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.493 -1.277 6.224 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.704 -1.401 2.613 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.150 -1.561 4.328 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.535 -2.068 3.778 1.00 0.00 H new ATOM 542 N SER A 36 5.174 0.935 7.255 1.00 0.00 N ATOM 543 CA SER A 36 4.671 1.285 8.578 1.00 0.00 C ATOM 544 C SER A 36 3.379 2.089 8.472 1.00 0.00 C ATOM 545 O SER A 36 3.081 2.669 7.428 1.00 0.00 O ATOM 546 CB SER A 36 5.720 2.083 9.352 1.00 0.00 C ATOM 547 OG SER A 36 5.604 1.860 10.747 1.00 0.00 O ATOM 0 H SER A 36 5.310 1.731 6.632 1.00 0.00 H new ATOM 0 HA SER A 36 4.460 0.360 9.116 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.718 1.799 9.017 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.603 3.146 9.139 1.00 0.00 H new ATOM 0 HG SER A 36 6.287 2.380 11.219 1.00 0.00 H new ATOM 553 N GLN A 37 2.617 2.117 9.561 1.00 0.00 N ATOM 554 CA GLN A 37 1.356 2.850 9.590 1.00 0.00 C ATOM 555 C GLN A 37 1.222 3.651 10.881 1.00 0.00 C ATOM 556 O GLN A 37 1.069 3.085 11.964 1.00 0.00 O ATOM 557 CB GLN A 37 0.177 1.884 9.452 1.00 0.00 C ATOM 558 CG GLN A 37 0.024 1.308 8.055 1.00 0.00 C ATOM 559 CD GLN A 37 -1.088 0.283 7.965 1.00 0.00 C ATOM 560 OE1 GLN A 37 -1.037 -0.765 8.610 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.104 0.579 7.161 1.00 0.00 N ATOM 0 H GLN A 37 2.850 1.642 10.433 1.00 0.00 H new ATOM 0 HA GLN A 37 1.349 3.544 8.750 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.303 1.066 10.161 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.742 2.404 9.724 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.175 2.117 7.352 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.964 0.847 7.752 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.106 1.459 6.645 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.881 -0.074 7.060 1.00 0.00 H new ATOM 570 N LYS A 38 1.284 4.974 10.759 1.00 0.00 N ATOM 571 CA LYS A 38 1.169 5.854 11.916 1.00 0.00 C ATOM 572 C LYS A 38 -0.287 6.003 12.344 1.00 0.00 C ATOM 573 O LYS A 38 -0.609 5.895 13.528 1.00 0.00 O ATOM 574 CB LYS A 38 1.761 7.230 11.596 1.00 0.00 C ATOM 575 CG LYS A 38 3.277 7.273 11.675 1.00 0.00 C ATOM 576 CD LYS A 38 3.915 6.937 10.338 1.00 0.00 C ATOM 577 CE LYS A 38 3.934 8.142 9.411 1.00 0.00 C ATOM 578 NZ LYS A 38 5.025 9.094 9.761 1.00 0.00 N ATOM 0 H LYS A 38 1.413 5.459 9.871 1.00 0.00 H new ATOM 0 HA LYS A 38 1.727 5.407 12.739 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.449 7.526 10.594 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.348 7.964 12.289 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.598 8.265 11.993 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.623 6.569 12.431 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.934 6.584 10.498 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.366 6.122 9.866 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.061 7.806 8.382 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.974 8.655 9.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.737 10.061 9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.213 9.046 10.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.887 8.841 9.238 1.00 0.00 H new ATOM 592 N ASP A 39 -1.162 6.250 11.376 1.00 0.00 N ATOM 593 CA ASP A 39 -2.584 6.411 11.653 1.00 0.00 C ATOM 594 C ASP A 39 -3.397 6.383 10.362 1.00 0.00 C ATOM 595 O ASP A 39 -2.928 6.826 9.315 1.00 0.00 O ATOM 596 CB ASP A 39 -2.836 7.721 12.402 1.00 0.00 C ATOM 597 CG ASP A 39 -2.241 8.919 11.685 1.00 0.00 C ATOM 598 OD1 ASP A 39 -1.359 8.718 10.825 1.00 0.00 O ATOM 599 OD2 ASP A 39 -2.658 10.056 11.986 1.00 0.00 O ATOM 0 H ASP A 39 -0.911 6.343 10.392 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.903 5.578 12.279 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.909 7.868 12.521 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.411 7.652 13.403 1.00 0.00 H new ATOM 604 N GLU A 40 -4.615 5.858 10.447 1.00 0.00 N ATOM 605 CA GLU A 40 -5.491 5.773 9.284 1.00 0.00 C ATOM 606 C GLU A 40 -5.378 7.027 8.424 1.00 0.00 C ATOM 607 O GLU A 40 -5.627 6.992 7.218 1.00 0.00 O ATOM 608 CB GLU A 40 -6.942 5.570 9.725 1.00 0.00 C ATOM 609 CG GLU A 40 -7.162 4.306 10.538 1.00 0.00 C ATOM 610 CD GLU A 40 -8.591 4.164 11.023 1.00 0.00 C ATOM 611 OE1 GLU A 40 -9.437 3.683 10.240 1.00 0.00 O ATOM 612 OE2 GLU A 40 -8.864 4.535 12.183 1.00 0.00 O ATOM 0 H GLU A 40 -5.017 5.486 11.307 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.178 4.917 8.687 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.257 6.430 10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.580 5.539 8.842 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.901 3.439 9.932 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.490 4.309 11.396 1.00 0.00 H new ATOM 619 N HIS A 41 -5.001 8.136 9.051 1.00 0.00 N ATOM 620 CA HIS A 41 -4.857 9.404 8.344 1.00 0.00 C ATOM 621 C HIS A 41 -3.654 9.367 7.405 1.00 0.00 C ATOM 622 O HIS A 41 -3.775 9.657 6.214 1.00 0.00 O ATOM 623 CB HIS A 41 -4.705 10.552 9.341 1.00 0.00 C ATOM 624 CG HIS A 41 -5.913 10.764 10.200 1.00 0.00 C ATOM 625 ND1 HIS A 41 -5.876 11.444 11.399 1.00 0.00 N ATOM 626 CD2 HIS A 41 -7.200 10.380 10.027 1.00 0.00 C ATOM 627 CE1 HIS A 41 -7.085 11.469 11.927 1.00 0.00 C ATOM 628 NE2 HIS A 41 -7.908 10.831 11.115 1.00 0.00 N ATOM 0 H HIS A 41 -4.789 8.183 10.048 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.756 9.566 7.749 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -3.845 10.355 9.981 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -4.492 11.471 8.795 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -7.596 9.823 9.190 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.356 11.933 12.864 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -8.907 10.695 11.270 1.00 0.00 H new ATOM 637 N CYS A 42 -2.496 9.009 7.950 1.00 0.00 N ATOM 638 CA CYS A 42 -1.271 8.936 7.160 1.00 0.00 C ATOM 639 C CYS A 42 -0.554 7.609 7.393 1.00 0.00 C ATOM 640 O CYS A 42 -0.426 7.152 8.527 1.00 0.00 O ATOM 641 CB CYS A 42 -0.344 10.099 7.512 1.00 0.00 C ATOM 642 SG CYS A 42 -0.769 11.656 6.696 1.00 0.00 S ATOM 0 H CYS A 42 -2.380 8.765 8.934 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.541 9.003 6.106 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.362 10.250 8.591 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.678 9.829 7.245 1.00 0.00 H new ATOM 0 HG CYS A 42 0.252 12.080 6.011 1.00 0.00 H new ATOM 648 N TRP A 43 -0.089 6.997 6.309 1.00 0.00 N ATOM 649 CA TRP A 43 0.614 5.723 6.394 1.00 0.00 C ATOM 650 C TRP A 43 2.007 5.828 5.782 1.00 0.00 C ATOM 651 O TRP A 43 2.382 6.868 5.241 1.00 0.00 O ATOM 652 CB TRP A 43 -0.186 4.628 5.685 1.00 0.00 C ATOM 653 CG TRP A 43 -1.450 4.261 6.400 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.769 4.539 7.698 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.565 3.545 5.856 1.00 0.00 C ATOM 656 NE1 TRP A 43 -3.015 4.039 7.994 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.524 3.428 6.880 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.848 2.995 4.602 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.743 2.780 6.687 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.056 2.353 4.413 1.00 0.00 C ATOM 661 CH2 TRP A 43 -4.993 2.251 5.450 1.00 0.00 C ATOM 0 H TRP A 43 -0.186 7.363 5.362 1.00 0.00 H new ATOM 0 HA TRP A 43 0.719 5.463 7.447 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.431 4.962 4.677 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.437 3.740 5.584 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.136 5.073 8.391 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.484 4.112 8.897 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.134 3.071 3.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.465 2.698 7.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.283 1.922 3.449 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.930 1.745 5.270 1.00 0.00 H new ATOM 672 N VAL A 44 2.772 4.744 5.874 1.00 0.00 N ATOM 673 CA VAL A 44 4.124 4.714 5.328 1.00 0.00 C ATOM 674 C VAL A 44 4.301 3.548 4.363 1.00 0.00 C ATOM 675 O VAL A 44 4.050 2.396 4.713 1.00 0.00 O ATOM 676 CB VAL A 44 5.178 4.607 6.447 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.576 4.502 5.855 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.078 5.797 7.390 1.00 0.00 C ATOM 0 H VAL A 44 2.478 3.876 6.321 1.00 0.00 H new ATOM 0 HA VAL A 44 4.270 5.651 4.790 1.00 0.00 H new ATOM 0 HB VAL A 44 4.982 3.701 7.021 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.307 4.427 6.660 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.638 3.615 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.785 5.388 5.256 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.830 5.704 8.174 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.247 6.718 6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.086 5.822 7.840 1.00 0.00 H new ATOM 688 N GLY A 45 4.738 3.855 3.146 1.00 0.00 N ATOM 689 CA GLY A 45 4.943 2.822 2.148 1.00 0.00 C ATOM 690 C GLY A 45 6.309 2.908 1.496 1.00 0.00 C ATOM 691 O GLY A 45 7.179 3.644 1.960 1.00 0.00 O ATOM 0 H GLY A 45 4.954 4.802 2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.827 1.843 2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.172 2.904 1.382 1.00 0.00 H new ATOM 695 N GLU A 46 6.498 2.152 0.419 1.00 0.00 N ATOM 696 CA GLU A 46 7.768 2.144 -0.294 1.00 0.00 C ATOM 697 C GLU A 46 7.546 2.058 -1.802 1.00 0.00 C ATOM 698 O GLU A 46 6.851 1.165 -2.288 1.00 0.00 O ATOM 699 CB GLU A 46 8.635 0.972 0.171 1.00 0.00 C ATOM 700 CG GLU A 46 10.085 1.070 -0.274 1.00 0.00 C ATOM 701 CD GLU A 46 10.735 -0.288 -0.444 1.00 0.00 C ATOM 702 OE1 GLU A 46 11.043 -0.931 0.582 1.00 0.00 O ATOM 703 OE2 GLU A 46 10.937 -0.710 -1.602 1.00 0.00 O ATOM 0 H GLU A 46 5.787 1.538 0.022 1.00 0.00 H new ATOM 0 HA GLU A 46 8.284 3.078 -0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.601 0.916 1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.209 0.043 -0.209 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.136 1.614 -1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.648 1.649 0.458 1.00 0.00 H new ATOM 710 N LEU A 47 8.141 2.991 -2.536 1.00 0.00 N ATOM 711 CA LEU A 47 8.008 3.023 -3.989 1.00 0.00 C ATOM 712 C LEU A 47 9.180 3.760 -4.627 1.00 0.00 C ATOM 713 O LEU A 47 9.727 4.697 -4.048 1.00 0.00 O ATOM 714 CB LEU A 47 6.690 3.693 -4.385 1.00 0.00 C ATOM 715 CG LEU A 47 6.221 3.451 -5.821 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.371 2.193 -5.898 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.445 4.655 -6.336 1.00 0.00 C ATOM 0 H LEU A 47 8.721 3.736 -2.149 1.00 0.00 H new ATOM 0 HA LEU A 47 8.009 1.995 -4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.911 3.347 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.791 4.768 -4.233 1.00 0.00 H new ATOM 0 HG LEU A 47 7.098 3.311 -6.453 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.046 2.036 -6.926 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.959 1.336 -5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.498 2.304 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.118 4.467 -7.359 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.574 4.825 -5.702 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.086 5.537 -6.316 1.00 0.00 H new ATOM 729 N ASN A 48 9.559 3.332 -5.827 1.00 0.00 N ATOM 730 CA ASN A 48 10.665 3.953 -6.546 1.00 0.00 C ATOM 731 C ASN A 48 11.936 3.948 -5.700 1.00 0.00 C ATOM 732 O ASN A 48 12.753 4.864 -5.782 1.00 0.00 O ATOM 733 CB ASN A 48 10.306 5.388 -6.936 1.00 0.00 C ATOM 734 CG ASN A 48 9.525 5.454 -8.234 1.00 0.00 C ATOM 735 OD1 ASN A 48 10.093 5.678 -9.304 1.00 0.00 O ATOM 736 ND2 ASN A 48 8.214 5.261 -8.146 1.00 0.00 N ATOM 0 H ASN A 48 9.116 2.558 -6.322 1.00 0.00 H new ATOM 0 HA ASN A 48 10.848 3.372 -7.450 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.719 5.843 -6.138 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.219 5.975 -7.034 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.636 5.295 -8.986 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.785 5.078 -7.239 1.00 0.00 H new ATOM 743 N GLY A 49 12.093 2.908 -4.885 1.00 0.00 N ATOM 744 CA GLY A 49 13.265 2.803 -4.036 1.00 0.00 C ATOM 745 C GLY A 49 13.296 3.865 -2.955 1.00 0.00 C ATOM 746 O GLY A 49 14.366 4.311 -2.543 1.00 0.00 O ATOM 0 H GLY A 49 11.430 2.138 -4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.287 1.817 -3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 49 14.162 2.887 -4.649 1.00 0.00 H new ATOM 750 N LEU A 50 12.119 4.275 -2.497 1.00 0.00 N ATOM 751 CA LEU A 50 12.013 5.293 -1.458 1.00 0.00 C ATOM 752 C LEU A 50 11.087 4.835 -0.337 1.00 0.00 C ATOM 753 O LEU A 50 10.299 3.906 -0.511 1.00 0.00 O ATOM 754 CB LEU A 50 11.502 6.606 -2.054 1.00 0.00 C ATOM 755 CG LEU A 50 12.131 7.032 -3.381 1.00 0.00 C ATOM 756 CD1 LEU A 50 11.322 8.148 -4.023 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.574 7.469 -3.171 1.00 0.00 C ATOM 0 H LEU A 50 11.223 3.918 -2.829 1.00 0.00 H new ATOM 0 HA LEU A 50 13.006 5.453 -1.039 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.425 6.522 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.666 7.400 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 50 12.126 6.175 -4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.786 8.437 -4.966 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.306 7.800 -4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.294 9.008 -3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 50 14.006 7.769 -4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.602 8.311 -2.480 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.149 6.640 -2.757 1.00 0.00 H new ATOM 769 N ARG A 51 11.185 5.494 0.813 1.00 0.00 N ATOM 770 CA ARG A 51 10.354 5.156 1.961 1.00 0.00 C ATOM 771 C ARG A 51 9.887 6.415 2.686 1.00 0.00 C ATOM 772 O ARG A 51 10.671 7.080 3.365 1.00 0.00 O ATOM 773 CB ARG A 51 11.127 4.255 2.927 1.00 0.00 C ATOM 774 CG ARG A 51 10.239 3.299 3.709 1.00 0.00 C ATOM 775 CD ARG A 51 10.837 2.971 5.069 1.00 0.00 C ATOM 776 NE ARG A 51 10.787 4.113 5.978 1.00 0.00 N ATOM 777 CZ ARG A 51 10.902 4.008 7.298 1.00 0.00 C ATOM 778 NH1 ARG A 51 11.072 2.818 7.858 1.00 0.00 N ATOM 779 NH2 ARG A 51 10.847 5.093 8.058 1.00 0.00 N ATOM 0 H ARG A 51 11.832 6.266 0.974 1.00 0.00 H new ATOM 0 HA ARG A 51 9.476 4.622 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.861 3.678 2.364 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.681 4.879 3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.252 3.743 3.841 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.101 2.380 3.139 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.297 2.133 5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.872 2.653 4.943 1.00 0.00 H new ATOM 0 HE ARG A 51 10.657 5.042 5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.115 1.982 7.276 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.160 2.739 8.871 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.716 6.009 7.630 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.935 5.011 9.071 1.00 0.00 H new ATOM 793 N GLY A 52 8.607 6.738 2.536 1.00 0.00 N ATOM 794 CA GLY A 52 8.059 7.918 3.181 1.00 0.00 C ATOM 795 C GLY A 52 6.630 7.714 3.644 1.00 0.00 C ATOM 796 O GLY A 52 6.190 6.580 3.843 1.00 0.00 O ATOM 0 H GLY A 52 7.939 6.204 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.681 8.183 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.097 8.758 2.488 1.00 0.00 H new ATOM 800 N TRP A 53 5.904 8.812 3.818 1.00 0.00 N ATOM 801 CA TRP A 53 4.516 8.748 4.262 1.00 0.00 C ATOM 802 C TRP A 53 3.574 9.272 3.183 1.00 0.00 C ATOM 803 O TRP A 53 4.014 9.855 2.192 1.00 0.00 O ATOM 804 CB TRP A 53 4.334 9.553 5.550 1.00 0.00 C ATOM 805 CG TRP A 53 4.681 11.003 5.398 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.913 11.526 5.126 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.787 12.116 5.512 1.00 0.00 C ATOM 808 NE1 TRP A 53 5.838 12.897 5.063 1.00 0.00 N ATOM 809 CE2 TRP A 53 4.545 13.284 5.297 1.00 0.00 C ATOM 810 CE3 TRP A 53 2.420 12.238 5.774 1.00 0.00 C ATOM 811 CZ2 TRP A 53 3.979 14.555 5.336 1.00 0.00 C ATOM 812 CZ3 TRP A 53 1.860 13.501 5.812 1.00 0.00 C ATOM 813 CH2 TRP A 53 2.639 14.646 5.593 1.00 0.00 C ATOM 0 H TRP A 53 6.253 9.757 3.659 1.00 0.00 H new ATOM 0 HA TRP A 53 4.270 7.704 4.456 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.299 9.467 5.880 1.00 0.00 H new ATOM 0 HB3 TRP A 53 4.956 9.118 6.333 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.814 10.948 4.982 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.619 13.525 4.873 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.812 11.362 5.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.577 15.439 5.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.804 13.608 6.014 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.172 15.619 5.628 1.00 0.00 H new ATOM 824 N PHE A 54 2.278 9.059 3.382 1.00 0.00 N ATOM 825 CA PHE A 54 1.273 9.510 2.425 1.00 0.00 C ATOM 826 C PHE A 54 -0.135 9.283 2.967 1.00 0.00 C ATOM 827 O PHE A 54 -0.378 8.391 3.779 1.00 0.00 O ATOM 828 CB PHE A 54 1.445 8.778 1.092 1.00 0.00 C ATOM 829 CG PHE A 54 1.215 7.296 1.190 1.00 0.00 C ATOM 830 CD1 PHE A 54 -0.042 6.793 1.478 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.260 6.406 0.994 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.256 5.430 1.568 1.00 0.00 C ATOM 833 CE2 PHE A 54 2.053 5.043 1.082 1.00 0.00 C ATOM 834 CZ PHE A 54 0.793 4.555 1.371 1.00 0.00 C ATOM 0 H PHE A 54 1.898 8.577 4.197 1.00 0.00 H new ATOM 0 HA PHE A 54 1.412 10.579 2.265 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.752 9.198 0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.452 8.958 0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.866 7.474 1.634 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.247 6.783 0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.242 5.051 1.792 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.875 4.360 0.925 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.629 3.490 1.443 1.00 0.00 H new ATOM 844 N PRO A 55 -1.085 10.112 2.508 1.00 0.00 N ATOM 845 CA PRO A 55 -2.485 10.022 2.933 1.00 0.00 C ATOM 846 C PRO A 55 -3.175 8.773 2.396 1.00 0.00 C ATOM 847 O PRO A 55 -3.340 8.615 1.186 1.00 0.00 O ATOM 848 CB PRO A 55 -3.118 11.281 2.335 1.00 0.00 C ATOM 849 CG PRO A 55 -2.260 11.618 1.165 1.00 0.00 C ATOM 850 CD PRO A 55 -0.865 11.198 1.540 1.00 0.00 C ATOM 0 HA PRO A 55 -2.578 9.954 4.017 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.149 11.099 2.031 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.138 12.096 3.059 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.598 11.095 0.270 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.301 12.685 0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.302 10.855 0.672 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.302 12.021 1.980 1.00 0.00 H new ATOM 858 N ALA A 56 -3.577 7.888 3.302 1.00 0.00 N ATOM 859 CA ALA A 56 -4.252 6.655 2.917 1.00 0.00 C ATOM 860 C ALA A 56 -5.496 6.945 2.086 1.00 0.00 C ATOM 861 O ALA A 56 -5.799 6.230 1.130 1.00 0.00 O ATOM 862 CB ALA A 56 -4.618 5.846 4.153 1.00 0.00 C ATOM 0 H ALA A 56 -3.447 8.002 4.307 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.566 6.072 2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.122 4.928 3.851 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.713 5.598 4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.282 6.432 4.788 1.00 0.00 H new ATOM 868 N LYS A 57 -6.217 7.998 2.456 1.00 0.00 N ATOM 869 CA LYS A 57 -7.430 8.385 1.746 1.00 0.00 C ATOM 870 C LYS A 57 -7.178 8.462 0.244 1.00 0.00 C ATOM 871 O LYS A 57 -8.059 8.156 -0.560 1.00 0.00 O ATOM 872 CB LYS A 57 -7.938 9.733 2.259 1.00 0.00 C ATOM 873 CG LYS A 57 -6.907 10.845 2.177 1.00 0.00 C ATOM 874 CD LYS A 57 -7.340 12.068 2.967 1.00 0.00 C ATOM 875 CE LYS A 57 -8.220 12.986 2.132 1.00 0.00 C ATOM 876 NZ LYS A 57 -9.626 12.501 2.069 1.00 0.00 N ATOM 0 H LYS A 57 -5.981 8.600 3.245 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.189 7.625 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.818 10.022 1.684 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.257 9.621 3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.951 10.485 2.558 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.751 11.121 1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.883 11.754 3.859 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.460 12.615 3.306 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.201 13.990 2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.815 13.058 1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.273 13.315 2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.755 11.921 1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.834 11.928 2.912 1.00 0.00 H new ATOM 890 N PHE A 58 -5.971 8.874 -0.128 1.00 0.00 N ATOM 891 CA PHE A 58 -5.603 8.992 -1.535 1.00 0.00 C ATOM 892 C PHE A 58 -5.530 7.617 -2.195 1.00 0.00 C ATOM 893 O PHE A 58 -5.824 7.469 -3.381 1.00 0.00 O ATOM 894 CB PHE A 58 -4.258 9.710 -1.674 1.00 0.00 C ATOM 895 CG PHE A 58 -4.385 11.201 -1.794 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.797 11.962 -0.712 1.00 0.00 C ATOM 897 CD2 PHE A 58 -4.090 11.842 -2.986 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.915 13.336 -0.819 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.206 13.216 -3.099 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.617 13.962 -2.014 1.00 0.00 C ATOM 0 H PHE A 58 -5.231 9.132 0.525 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.373 9.577 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.638 9.475 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.739 9.326 -2.552 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -5.028 11.477 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.766 11.262 -3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.240 13.919 0.030 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.975 13.703 -4.035 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.706 15.035 -2.099 1.00 0.00 H new ATOM 910 N VAL A 59 -5.133 6.615 -1.418 1.00 0.00 N ATOM 911 CA VAL A 59 -5.021 5.253 -1.925 1.00 0.00 C ATOM 912 C VAL A 59 -6.090 4.351 -1.318 1.00 0.00 C ATOM 913 O VAL A 59 -6.895 4.791 -0.498 1.00 0.00 O ATOM 914 CB VAL A 59 -3.634 4.656 -1.629 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.536 5.613 -2.069 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.500 4.325 -0.151 1.00 0.00 C ATOM 0 H VAL A 59 -4.883 6.721 -0.435 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.163 5.305 -3.004 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.528 3.731 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.562 5.174 -1.852 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.621 5.796 -3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.637 6.555 -1.531 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.513 3.904 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.627 5.233 0.438 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.264 3.600 0.130 1.00 0.00 H new ATOM 926 N GLU A 60 -6.090 3.085 -1.726 1.00 0.00 N ATOM 927 CA GLU A 60 -7.061 2.120 -1.221 1.00 0.00 C ATOM 928 C GLU A 60 -6.370 0.831 -0.787 1.00 0.00 C ATOM 929 O GLU A 60 -5.594 0.244 -1.542 1.00 0.00 O ATOM 930 CB GLU A 60 -8.111 1.815 -2.289 1.00 0.00 C ATOM 931 CG GLU A 60 -9.151 0.798 -1.848 1.00 0.00 C ATOM 932 CD GLU A 60 -10.443 0.905 -2.635 1.00 0.00 C ATOM 933 OE1 GLU A 60 -10.818 2.034 -3.010 1.00 0.00 O ATOM 934 OE2 GLU A 60 -11.077 -0.144 -2.875 1.00 0.00 O ATOM 0 H GLU A 60 -5.430 2.704 -2.404 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.554 2.558 -0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.615 2.741 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.610 1.445 -3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.743 -0.206 -1.962 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.363 0.937 -0.788 1.00 0.00 H new ATOM 941 N VAL A 61 -6.659 0.396 0.435 1.00 0.00 N ATOM 942 CA VAL A 61 -6.066 -0.824 0.971 1.00 0.00 C ATOM 943 C VAL A 61 -6.548 -2.051 0.205 1.00 0.00 C ATOM 944 O VAL A 61 -7.690 -2.101 -0.255 1.00 0.00 O ATOM 945 CB VAL A 61 -6.401 -1.003 2.464 1.00 0.00 C ATOM 946 CG1 VAL A 61 -5.683 -2.217 3.032 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.038 0.254 3.243 1.00 0.00 C ATOM 0 H VAL A 61 -7.299 0.869 1.072 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.986 -0.727 0.857 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.474 -1.169 2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -5.932 -2.326 4.087 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -5.995 -3.110 2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.606 -2.086 2.925 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.281 0.112 4.296 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.971 0.451 3.140 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.602 1.100 2.852 1.00 0.00 H new ATOM 957 N LEU A 62 -5.671 -3.040 0.071 1.00 0.00 N ATOM 958 CA LEU A 62 -6.008 -4.269 -0.641 1.00 0.00 C ATOM 959 C LEU A 62 -5.617 -5.495 0.180 1.00 0.00 C ATOM 960 O LEU A 62 -4.581 -5.508 0.842 1.00 0.00 O ATOM 961 CB LEU A 62 -5.305 -4.305 -1.998 1.00 0.00 C ATOM 962 CG LEU A 62 -5.033 -2.948 -2.649 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.831 -3.032 -3.578 1.00 0.00 C ATOM 964 CD2 LEU A 62 -6.261 -2.462 -3.405 1.00 0.00 C ATOM 0 H LEU A 62 -4.722 -3.016 0.445 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.086 -4.286 -0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.355 -4.825 -1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.910 -4.899 -2.683 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.808 -2.228 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.653 -2.057 -4.032 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.952 -3.333 -3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.026 -3.766 -4.360 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.048 -1.495 -3.861 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.518 -3.182 -4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.097 -2.361 -2.714 1.00 0.00 H new