USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=5 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+ -163:sc= -1.37 (180deg=-2.33!) USER MOD Single : A 19 HIS : no HD1:sc= -1.46! C(o=-1.5!,f=-4.6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.78 K(o=-1.8,f=-1.1) 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 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 CYS SG : rot -123:sc= 0.183 USER MOD Single : A 48 ASN : amide:sc= -0.537 K(o=-0.54,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0419) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.703 -5.338 3.421 1.00 0.00 N ATOM 67 CA ARG A 8 0.463 -4.988 2.742 1.00 0.00 C ATOM 68 C ARG A 8 0.743 -4.155 1.493 1.00 0.00 C ATOM 69 O ARG A 8 1.881 -3.756 1.243 1.00 0.00 O ATOM 70 CB ARG A 8 -0.461 -4.215 3.686 1.00 0.00 C ATOM 71 CG ARG A 8 -1.285 -5.109 4.596 1.00 0.00 C ATOM 72 CD ARG A 8 -2.176 -4.294 5.521 1.00 0.00 C ATOM 73 NE ARG A 8 -3.332 -5.057 5.982 1.00 0.00 N ATOM 74 CZ ARG A 8 -4.248 -4.573 6.813 1.00 0.00 C ATOM 75 NH1 ARG A 8 -4.143 -3.334 7.272 1.00 0.00 N ATOM 76 NH2 ARG A 8 -5.273 -5.329 7.186 1.00 0.00 N ATOM 0 HA ARG A 8 -0.029 -5.912 2.439 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.139 -3.542 4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.134 -3.594 3.095 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.900 -5.777 3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.621 -5.737 5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.596 -3.960 6.381 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.517 -3.399 5.000 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.442 -6.014 5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.357 -2.749 6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.848 -2.965 7.910 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.358 -6.283 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.976 -4.956 7.824 1.00 0.00 H new ATOM 90 N ARG A 9 -0.303 -3.897 0.713 1.00 0.00 N ATOM 91 CA ARG A 9 -0.169 -3.114 -0.510 1.00 0.00 C ATOM 92 C ARG A 9 -1.388 -2.222 -0.718 1.00 0.00 C ATOM 93 O ARG A 9 -2.521 -2.632 -0.468 1.00 0.00 O ATOM 94 CB ARG A 9 0.013 -4.037 -1.714 1.00 0.00 C ATOM 95 CG ARG A 9 1.139 -5.045 -1.545 1.00 0.00 C ATOM 96 CD ARG A 9 1.662 -5.528 -2.889 1.00 0.00 C ATOM 97 NE ARG A 9 0.884 -6.649 -3.408 1.00 0.00 N ATOM 98 CZ ARG A 9 1.179 -7.290 -4.533 1.00 0.00 C ATOM 99 NH1 ARG A 9 2.229 -6.922 -5.254 1.00 0.00 N ATOM 100 NH2 ARG A 9 0.423 -8.302 -4.940 1.00 0.00 N ATOM 0 H ARG A 9 -1.251 -4.219 0.906 1.00 0.00 H new ATOM 0 HA ARG A 9 0.712 -2.480 -0.412 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.919 -4.573 -1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.209 -3.431 -2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.952 -4.592 -0.979 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.783 -5.896 -0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.636 -4.706 -3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.705 -5.828 -2.786 1.00 0.00 H new ATOM 0 HE ARG A 9 0.069 -6.957 -2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.813 -6.145 -4.945 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.453 -7.416 -6.118 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.386 -8.588 -4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.651 -8.793 -5.804 1.00 0.00 H new ATOM 114 N ALA A 10 -1.147 -0.998 -1.178 1.00 0.00 N ATOM 115 CA ALA A 10 -2.225 -0.048 -1.423 1.00 0.00 C ATOM 116 C ALA A 10 -2.223 0.424 -2.874 1.00 0.00 C ATOM 117 O ALA A 10 -1.168 0.544 -3.496 1.00 0.00 O ATOM 118 CB ALA A 10 -2.107 1.140 -0.480 1.00 0.00 C ATOM 0 H ALA A 10 -0.215 -0.642 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.171 -0.555 -1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.919 1.841 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.167 0.793 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.151 1.638 -0.640 1.00 0.00 H new ATOM 124 N LYS A 11 -3.410 0.691 -3.406 1.00 0.00 N ATOM 125 CA LYS A 11 -3.545 1.150 -4.784 1.00 0.00 C ATOM 126 C LYS A 11 -3.899 2.633 -4.830 1.00 0.00 C ATOM 127 O LYS A 11 -4.846 3.075 -4.178 1.00 0.00 O ATOM 128 CB LYS A 11 -4.618 0.336 -5.510 1.00 0.00 C ATOM 129 CG LYS A 11 -4.930 0.852 -6.905 1.00 0.00 C ATOM 130 CD LYS A 11 -6.081 0.086 -7.538 1.00 0.00 C ATOM 131 CE LYS A 11 -7.423 0.715 -7.198 1.00 0.00 C ATOM 132 NZ LYS A 11 -7.710 0.657 -5.737 1.00 0.00 N ATOM 0 H LYS A 11 -4.293 0.598 -2.904 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.588 1.007 -5.285 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.291 -0.701 -5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.532 0.343 -4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.181 1.912 -6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.044 0.764 -7.533 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.953 0.063 -8.620 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.065 -0.948 -7.193 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.431 1.754 -7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.214 0.200 -7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.724 0.822 -5.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.449 -0.280 -5.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.158 1.388 -5.245 1.00 0.00 H new ATOM 146 N ALA A 12 -3.134 3.395 -5.603 1.00 0.00 N ATOM 147 CA ALA A 12 -3.370 4.828 -5.737 1.00 0.00 C ATOM 148 C ALA A 12 -4.597 5.104 -6.601 1.00 0.00 C ATOM 149 O ALA A 12 -4.584 4.866 -7.810 1.00 0.00 O ATOM 150 CB ALA A 12 -2.144 5.512 -6.324 1.00 0.00 C ATOM 0 H ALA A 12 -2.345 3.045 -6.146 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.559 5.235 -4.743 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.334 6.581 -6.419 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.289 5.352 -5.667 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.930 5.093 -7.307 1.00 0.00 H new ATOM 156 N LEU A 13 -5.654 5.608 -5.974 1.00 0.00 N ATOM 157 CA LEU A 13 -6.889 5.918 -6.686 1.00 0.00 C ATOM 158 C LEU A 13 -6.701 7.117 -7.608 1.00 0.00 C ATOM 159 O LEU A 13 -7.490 7.336 -8.529 1.00 0.00 O ATOM 160 CB LEU A 13 -8.017 6.196 -5.692 1.00 0.00 C ATOM 161 CG LEU A 13 -8.274 5.110 -4.646 1.00 0.00 C ATOM 162 CD1 LEU A 13 -9.187 5.632 -3.546 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.878 3.874 -5.299 1.00 0.00 C ATOM 0 H LEU A 13 -5.681 5.811 -4.975 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.154 5.054 -7.295 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.794 7.128 -5.172 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.937 6.357 -6.253 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.320 4.832 -4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.358 4.845 -2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.718 6.487 -3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.140 5.938 -3.978 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.054 3.111 -4.541 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.823 4.138 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.190 3.486 -6.050 1.00 0.00 H new ATOM 175 N LEU A 14 -5.650 7.890 -7.358 1.00 0.00 N ATOM 176 CA LEU A 14 -5.356 9.067 -8.168 1.00 0.00 C ATOM 177 C LEU A 14 -3.877 9.431 -8.081 1.00 0.00 C ATOM 178 O LEU A 14 -3.087 8.721 -7.461 1.00 0.00 O ATOM 179 CB LEU A 14 -6.212 10.250 -7.713 1.00 0.00 C ATOM 180 CG LEU A 14 -6.139 10.600 -6.226 1.00 0.00 C ATOM 181 CD1 LEU A 14 -6.457 12.071 -6.007 1.00 0.00 C ATOM 182 CD2 LEU A 14 -7.088 9.722 -5.424 1.00 0.00 C ATOM 0 H LEU A 14 -4.987 7.723 -6.601 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.594 8.833 -9.206 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.917 11.128 -8.287 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.251 10.039 -7.965 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.123 10.414 -5.878 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.400 12.301 -4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.737 12.684 -6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.462 12.284 -6.371 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.023 9.985 -4.368 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.109 9.876 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.813 8.675 -5.555 1.00 0.00 H new ATOM 194 N ASP A 15 -3.511 10.546 -8.706 1.00 0.00 N ATOM 195 CA ASP A 15 -2.128 11.007 -8.697 1.00 0.00 C ATOM 196 C ASP A 15 -1.830 11.806 -7.432 1.00 0.00 C ATOM 197 O ASP A 15 -2.682 12.542 -6.934 1.00 0.00 O ATOM 198 CB ASP A 15 -1.846 11.863 -9.933 1.00 0.00 C ATOM 199 CG ASP A 15 -2.127 13.334 -9.696 1.00 0.00 C ATOM 200 OD1 ASP A 15 -3.309 13.689 -9.511 1.00 0.00 O ATOM 201 OD2 ASP A 15 -1.163 14.129 -9.695 1.00 0.00 O ATOM 0 H ASP A 15 -4.153 11.146 -9.224 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.479 10.132 -8.714 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.804 11.738 -10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.457 11.509 -10.764 1.00 0.00 H new ATOM 206 N PHE A 16 -0.615 11.654 -6.916 1.00 0.00 N ATOM 207 CA PHE A 16 -0.204 12.359 -5.707 1.00 0.00 C ATOM 208 C PHE A 16 1.208 12.916 -5.855 1.00 0.00 C ATOM 209 O PHE A 16 2.144 12.184 -6.176 1.00 0.00 O ATOM 210 CB PHE A 16 -0.271 11.424 -4.497 1.00 0.00 C ATOM 211 CG PHE A 16 -0.070 12.126 -3.185 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.998 13.049 -2.727 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.047 11.864 -2.408 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.816 13.696 -1.520 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.234 12.509 -1.200 1.00 0.00 C ATOM 216 CZ PHE A 16 0.302 13.425 -0.755 1.00 0.00 C ATOM 0 H PHE A 16 0.102 11.049 -7.316 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.890 13.192 -5.552 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.239 10.924 -4.488 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.487 10.648 -4.605 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.874 13.265 -3.321 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.780 11.148 -2.750 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.547 14.413 -1.175 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.109 12.296 -0.604 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.447 13.929 0.189 1.00 0.00 H new ATOM 226 N GLU A 17 1.354 14.216 -5.618 1.00 0.00 N ATOM 227 CA GLU A 17 2.652 14.872 -5.727 1.00 0.00 C ATOM 228 C GLU A 17 3.190 15.245 -4.349 1.00 0.00 C ATOM 229 O GLU A 17 2.736 16.211 -3.734 1.00 0.00 O ATOM 230 CB GLU A 17 2.545 16.122 -6.602 1.00 0.00 C ATOM 231 CG GLU A 17 1.419 17.056 -6.192 1.00 0.00 C ATOM 232 CD GLU A 17 1.286 18.252 -7.116 1.00 0.00 C ATOM 233 OE1 GLU A 17 2.311 18.918 -7.376 1.00 0.00 O ATOM 234 OE2 GLU A 17 0.159 18.521 -7.579 1.00 0.00 O ATOM 0 H GLU A 17 0.590 14.836 -5.349 1.00 0.00 H new ATOM 0 HA GLU A 17 3.347 14.172 -6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.489 16.665 -6.562 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.395 15.818 -7.638 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.479 16.503 -6.182 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.594 17.406 -5.175 1.00 0.00 H new ATOM 241 N ARG A 18 4.160 14.474 -3.870 1.00 0.00 N ATOM 242 CA ARG A 18 4.759 14.722 -2.564 1.00 0.00 C ATOM 243 C ARG A 18 5.276 16.154 -2.466 1.00 0.00 C ATOM 244 O ARG A 18 6.149 16.564 -3.232 1.00 0.00 O ATOM 245 CB ARG A 18 5.902 13.737 -2.308 1.00 0.00 C ATOM 246 CG ARG A 18 7.183 14.086 -3.048 1.00 0.00 C ATOM 247 CD ARG A 18 8.006 12.844 -3.353 1.00 0.00 C ATOM 248 NE ARG A 18 8.906 13.047 -4.483 1.00 0.00 N ATOM 249 CZ ARG A 18 9.972 13.839 -4.441 1.00 0.00 C ATOM 250 NH1 ARG A 18 10.270 14.497 -3.329 1.00 0.00 N ATOM 251 NH2 ARG A 18 10.744 13.974 -5.511 1.00 0.00 N ATOM 0 H ARG A 18 4.548 13.672 -4.367 1.00 0.00 H new ATOM 0 HA ARG A 18 3.989 14.579 -1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.108 13.703 -1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.582 12.738 -2.603 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.939 14.600 -3.978 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.774 14.777 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.587 12.569 -2.472 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.338 12.010 -3.567 1.00 0.00 H new ATOM 0 HE ARG A 18 8.706 12.554 -5.353 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.680 14.396 -2.503 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.089 15.104 -3.300 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.520 13.469 -6.369 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.562 14.583 -5.476 1.00 0.00 H new ATOM 265 N HIS A 19 4.730 16.911 -1.519 1.00 0.00 N ATOM 266 CA HIS A 19 5.136 18.299 -1.321 1.00 0.00 C ATOM 267 C HIS A 19 6.529 18.374 -0.706 1.00 0.00 C ATOM 268 O HIS A 19 7.346 19.207 -1.098 1.00 0.00 O ATOM 269 CB HIS A 19 4.131 19.023 -0.426 1.00 0.00 C ATOM 270 CG HIS A 19 4.723 20.168 0.337 1.00 0.00 C ATOM 271 ND1 HIS A 19 5.624 20.000 1.367 1.00 0.00 N ATOM 272 CD2 HIS A 19 4.541 21.503 0.211 1.00 0.00 C ATOM 273 CE1 HIS A 19 5.968 21.182 1.844 1.00 0.00 C ATOM 274 NE2 HIS A 19 5.326 22.112 1.160 1.00 0.00 N ATOM 0 H HIS A 19 4.006 16.587 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 19 5.161 18.787 -2.295 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.310 19.393 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.705 18.309 0.279 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.899 21.998 -0.502 1.00 0.00 H new ATOM 0 HE1 HIS A 19 6.658 21.359 2.656 1.00 0.00 H new ATOM 0 HE2 HIS A 19 5.401 23.118 1.312 1.00 0.00 H new ATOM 283 N ASP A 20 6.793 17.499 0.260 1.00 0.00 N ATOM 284 CA ASP A 20 8.089 17.467 0.928 1.00 0.00 C ATOM 285 C ASP A 20 8.925 16.289 0.436 1.00 0.00 C ATOM 286 O ASP A 20 8.400 15.346 -0.153 1.00 0.00 O ATOM 287 CB ASP A 20 7.902 17.379 2.443 1.00 0.00 C ATOM 288 CG ASP A 20 9.033 18.041 3.206 1.00 0.00 C ATOM 289 OD1 ASP A 20 9.653 18.973 2.654 1.00 0.00 O ATOM 290 OD2 ASP A 20 9.298 17.625 4.353 1.00 0.00 O ATOM 0 H ASP A 20 6.127 16.804 0.597 1.00 0.00 H new ATOM 0 HA ASP A 20 8.618 18.389 0.688 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.958 17.850 2.717 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.833 16.332 2.737 1.00 0.00 H new ATOM 295 N ASP A 21 10.229 16.354 0.682 1.00 0.00 N ATOM 296 CA ASP A 21 11.139 15.294 0.264 1.00 0.00 C ATOM 297 C ASP A 21 10.779 13.973 0.937 1.00 0.00 C ATOM 298 O ASP A 21 10.899 12.905 0.336 1.00 0.00 O ATOM 299 CB ASP A 21 12.583 15.672 0.592 1.00 0.00 C ATOM 300 CG ASP A 21 13.166 16.654 -0.404 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.703 17.815 -0.434 1.00 0.00 O ATOM 302 OD2 ASP A 21 14.084 16.264 -1.155 1.00 0.00 O ATOM 0 H ASP A 21 10.679 17.129 1.169 1.00 0.00 H new ATOM 0 HA ASP A 21 11.042 15.170 -0.815 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.624 16.106 1.591 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.196 14.771 0.610 1.00 0.00 H new ATOM 307 N ASP A 22 10.340 14.053 2.189 1.00 0.00 N ATOM 308 CA ASP A 22 9.963 12.865 2.945 1.00 0.00 C ATOM 309 C ASP A 22 8.706 12.227 2.365 1.00 0.00 C ATOM 310 O ASP A 22 8.660 11.019 2.136 1.00 0.00 O ATOM 311 CB ASP A 22 9.738 13.220 4.416 1.00 0.00 C ATOM 312 CG ASP A 22 10.994 13.742 5.084 1.00 0.00 C ATOM 313 OD1 ASP A 22 11.890 12.926 5.382 1.00 0.00 O ATOM 314 OD2 ASP A 22 11.079 14.968 5.311 1.00 0.00 O ATOM 0 H ASP A 22 10.237 14.929 2.701 1.00 0.00 H new ATOM 0 HA ASP A 22 10.779 12.146 2.874 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.952 13.972 4.489 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.386 12.337 4.950 1.00 0.00 H new ATOM 319 N GLU A 23 7.686 13.047 2.128 1.00 0.00 N ATOM 320 CA GLU A 23 6.428 12.562 1.576 1.00 0.00 C ATOM 321 C GLU A 23 6.676 11.643 0.383 1.00 0.00 C ATOM 322 O GLU A 23 7.568 11.888 -0.430 1.00 0.00 O ATOM 323 CB GLU A 23 5.544 13.737 1.153 1.00 0.00 C ATOM 324 CG GLU A 23 4.761 14.353 2.300 1.00 0.00 C ATOM 325 CD GLU A 23 4.094 15.660 1.917 1.00 0.00 C ATOM 326 OE1 GLU A 23 2.969 15.615 1.375 1.00 0.00 O ATOM 327 OE2 GLU A 23 4.697 16.727 2.158 1.00 0.00 O ATOM 0 H GLU A 23 7.707 14.050 2.310 1.00 0.00 H new ATOM 0 HA GLU A 23 5.916 11.992 2.352 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.169 14.505 0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.845 13.398 0.388 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.002 13.647 2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.432 14.525 3.142 1.00 0.00 H new ATOM 334 N LEU A 24 5.880 10.583 0.284 1.00 0.00 N ATOM 335 CA LEU A 24 6.011 9.627 -0.808 1.00 0.00 C ATOM 336 C LEU A 24 5.023 9.938 -1.927 1.00 0.00 C ATOM 337 O LEU A 24 3.810 9.886 -1.730 1.00 0.00 O ATOM 338 CB LEU A 24 5.788 8.203 -0.294 1.00 0.00 C ATOM 339 CG LEU A 24 6.058 7.079 -1.296 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.545 6.971 -1.589 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.518 5.756 -0.771 1.00 0.00 C ATOM 0 H LEU A 24 5.137 10.365 0.948 1.00 0.00 H new ATOM 0 HA LEU A 24 7.021 9.708 -1.210 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.426 8.048 0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.756 8.118 0.048 1.00 0.00 H new ATOM 0 HG LEU A 24 5.542 7.316 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.718 6.166 -2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.902 7.911 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.083 6.758 -0.665 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.719 4.968 -1.496 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.005 5.513 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.443 5.839 -0.613 1.00 0.00 H new ATOM 353 N GLY A 25 5.551 10.259 -3.105 1.00 0.00 N ATOM 354 CA GLY A 25 4.700 10.572 -4.237 1.00 0.00 C ATOM 355 C GLY A 25 4.474 9.374 -5.140 1.00 0.00 C ATOM 356 O GLY A 25 5.350 8.522 -5.286 1.00 0.00 O ATOM 0 H GLY A 25 6.552 10.308 -3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.739 10.937 -3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.151 11.379 -4.815 1.00 0.00 H new ATOM 360 N PHE A 26 3.293 9.308 -5.746 1.00 0.00 N ATOM 361 CA PHE A 26 2.951 8.204 -6.636 1.00 0.00 C ATOM 362 C PHE A 26 1.990 8.664 -7.729 1.00 0.00 C ATOM 363 O PHE A 26 1.529 9.804 -7.723 1.00 0.00 O ATOM 364 CB PHE A 26 2.326 7.055 -5.843 1.00 0.00 C ATOM 365 CG PHE A 26 1.405 7.513 -4.749 1.00 0.00 C ATOM 366 CD1 PHE A 26 1.896 7.818 -3.490 1.00 0.00 C ATOM 367 CD2 PHE A 26 0.043 7.641 -4.981 1.00 0.00 C ATOM 368 CE1 PHE A 26 1.049 8.238 -2.483 1.00 0.00 C ATOM 369 CE2 PHE A 26 -0.808 8.062 -3.977 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.304 8.362 -2.728 1.00 0.00 C ATOM 0 H PHE A 26 2.557 10.006 -5.637 1.00 0.00 H new ATOM 0 HA PHE A 26 3.869 7.853 -7.107 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.773 6.411 -6.527 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.121 6.450 -5.408 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.954 7.726 -3.293 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.356 7.409 -5.957 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.445 8.469 -1.505 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.866 8.156 -4.170 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.967 8.693 -1.943 1.00 0.00 H new ATOM 380 N ARG A 27 1.695 7.768 -8.664 1.00 0.00 N ATOM 381 CA ARG A 27 0.791 8.080 -9.765 1.00 0.00 C ATOM 382 C ARG A 27 -0.500 7.275 -9.651 1.00 0.00 C ATOM 383 O ARG A 27 -0.598 6.345 -8.852 1.00 0.00 O ATOM 384 CB ARG A 27 1.468 7.795 -11.106 1.00 0.00 C ATOM 385 CG ARG A 27 2.682 8.669 -11.374 1.00 0.00 C ATOM 386 CD ARG A 27 2.277 10.055 -11.853 1.00 0.00 C ATOM 387 NE ARG A 27 3.395 10.993 -11.825 1.00 0.00 N ATOM 388 CZ ARG A 27 3.899 11.502 -10.707 1.00 0.00 C ATOM 389 NH1 ARG A 27 3.388 11.165 -9.531 1.00 0.00 N ATOM 390 NH2 ARG A 27 4.918 12.350 -10.763 1.00 0.00 N ATOM 0 H ARG A 27 2.069 6.819 -8.682 1.00 0.00 H new ATOM 0 HA ARG A 27 0.544 9.140 -9.711 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.771 6.748 -11.135 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.743 7.939 -11.907 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.276 8.757 -10.465 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.315 8.194 -12.124 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.886 9.988 -12.868 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.470 10.434 -11.225 1.00 0.00 H new ATOM 0 HE ARG A 27 3.812 11.273 -12.713 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.605 10.513 -9.483 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.778 11.558 -8.674 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.315 12.611 -11.666 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.304 12.740 -9.904 1.00 0.00 H new ATOM 404 N LYS A 28 -1.490 7.640 -10.461 1.00 0.00 N ATOM 405 CA LYS A 28 -2.775 6.951 -10.455 1.00 0.00 C ATOM 406 C LYS A 28 -2.621 5.504 -10.910 1.00 0.00 C ATOM 407 O LYS A 28 -1.845 5.209 -11.817 1.00 0.00 O ATOM 408 CB LYS A 28 -3.770 7.679 -11.363 1.00 0.00 C ATOM 409 CG LYS A 28 -5.168 7.086 -11.332 1.00 0.00 C ATOM 410 CD LYS A 28 -6.094 7.786 -12.313 1.00 0.00 C ATOM 411 CE LYS A 28 -6.526 9.149 -11.794 1.00 0.00 C ATOM 412 NZ LYS A 28 -7.479 9.819 -12.724 1.00 0.00 N ATOM 0 H LYS A 28 -1.426 8.408 -11.129 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.154 6.952 -9.433 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.822 8.726 -11.065 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.398 7.657 -12.387 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.119 6.024 -11.572 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.576 7.167 -10.324 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.589 7.904 -13.272 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.974 7.167 -12.490 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.993 9.034 -10.816 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.648 9.780 -11.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.750 10.745 -12.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.025 9.952 -13.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.328 9.229 -12.836 1.00 0.00 H new ATOM 426 N ASN A 29 -3.366 4.606 -10.275 1.00 0.00 N ATOM 427 CA ASN A 29 -3.313 3.189 -10.616 1.00 0.00 C ATOM 428 C ASN A 29 -1.919 2.621 -10.362 1.00 0.00 C ATOM 429 O ASN A 29 -1.408 1.827 -11.151 1.00 0.00 O ATOM 430 CB ASN A 29 -3.700 2.981 -12.082 1.00 0.00 C ATOM 431 CG ASN A 29 -5.049 3.591 -12.415 1.00 0.00 C ATOM 432 OD1 ASN A 29 -6.071 3.213 -11.844 1.00 0.00 O ATOM 433 ND2 ASN A 29 -5.055 4.539 -13.344 1.00 0.00 N ATOM 0 H ASN A 29 -4.014 4.834 -9.521 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.024 2.661 -9.981 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.936 3.422 -12.723 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.723 1.914 -12.301 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.932 4.986 -13.611 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.182 4.821 -13.791 1.00 0.00 H new ATOM 440 N ASP A 30 -1.312 3.034 -9.254 1.00 0.00 N ATOM 441 CA ASP A 30 0.022 2.566 -8.895 1.00 0.00 C ATOM 442 C ASP A 30 -0.016 1.767 -7.595 1.00 0.00 C ATOM 443 O ASP A 30 -0.714 2.134 -6.650 1.00 0.00 O ATOM 444 CB ASP A 30 0.980 3.749 -8.753 1.00 0.00 C ATOM 445 CG ASP A 30 1.303 4.395 -10.086 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.394 4.483 -10.939 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.464 4.814 -10.276 1.00 0.00 O ATOM 0 H ASP A 30 -1.722 3.691 -8.590 1.00 0.00 H new ATOM 0 HA ASP A 30 0.379 1.914 -9.692 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.539 4.493 -8.090 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.904 3.411 -8.283 1.00 0.00 H new ATOM 452 N ILE A 31 0.738 0.673 -7.557 1.00 0.00 N ATOM 453 CA ILE A 31 0.791 -0.177 -6.375 1.00 0.00 C ATOM 454 C ILE A 31 1.938 0.230 -5.456 1.00 0.00 C ATOM 455 O ILE A 31 3.101 0.234 -5.864 1.00 0.00 O ATOM 456 CB ILE A 31 0.952 -1.661 -6.754 1.00 0.00 C ATOM 457 CG1 ILE A 31 -0.155 -2.085 -7.721 1.00 0.00 C ATOM 458 CG2 ILE A 31 0.935 -2.531 -5.505 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.542 -2.006 -7.124 1.00 0.00 C ATOM 0 H ILE A 31 1.320 0.355 -8.332 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.155 -0.046 -5.850 1.00 0.00 H new ATOM 0 HB ILE A 31 1.913 -1.793 -7.251 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.113 -1.453 -8.608 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.033 -3.107 -8.049 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.050 -3.577 -5.789 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.755 -2.241 -4.848 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.012 -2.399 -4.982 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.276 -2.321 -7.866 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.601 -2.660 -6.254 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.750 -0.980 -6.821 1.00 0.00 H new ATOM 471 N ILE A 32 1.606 0.566 -4.215 1.00 0.00 N ATOM 472 CA ILE A 32 2.610 0.971 -3.238 1.00 0.00 C ATOM 473 C ILE A 32 2.613 0.035 -2.034 1.00 0.00 C ATOM 474 O ILE A 32 1.577 -0.204 -1.416 1.00 0.00 O ATOM 475 CB ILE A 32 2.374 2.413 -2.753 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.338 3.376 -3.941 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.455 2.823 -1.764 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.457 4.585 -3.713 1.00 0.00 C ATOM 0 H ILE A 32 0.649 0.566 -3.861 1.00 0.00 H new ATOM 0 HA ILE A 32 3.577 0.919 -3.738 1.00 0.00 H new ATOM 0 HB ILE A 32 1.410 2.456 -2.246 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.352 3.711 -4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.985 2.840 -4.822 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.274 3.845 -1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.436 2.152 -0.905 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.431 2.766 -2.247 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.480 5.223 -4.596 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.434 4.259 -3.527 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.822 5.144 -2.852 1.00 0.00 H new ATOM 490 N THR A 33 3.790 -0.492 -1.705 1.00 0.00 N ATOM 491 CA THR A 33 3.930 -1.401 -0.575 1.00 0.00 C ATOM 492 C THR A 33 3.835 -0.651 0.749 1.00 0.00 C ATOM 493 O THR A 33 4.426 0.415 0.912 1.00 0.00 O ATOM 494 CB THR A 33 5.270 -2.160 -0.627 1.00 0.00 C ATOM 495 OG1 THR A 33 5.313 -2.997 -1.788 1.00 0.00 O ATOM 496 CG2 THR A 33 5.461 -3.006 0.622 1.00 0.00 C ATOM 0 H THR A 33 4.659 -0.304 -2.206 1.00 0.00 H new ATOM 0 HA THR A 33 3.112 -2.118 -0.643 1.00 0.00 H new ATOM 0 HB THR A 33 6.076 -1.428 -0.677 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.168 -3.475 -1.815 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.414 -3.532 0.563 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.456 -2.362 1.502 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.650 -3.730 0.698 1.00 0.00 H new ATOM 504 N ILE A 34 3.087 -1.217 1.690 1.00 0.00 N ATOM 505 CA ILE A 34 2.917 -0.602 3.002 1.00 0.00 C ATOM 506 C ILE A 34 3.922 -1.159 4.004 1.00 0.00 C ATOM 507 O ILE A 34 3.901 -2.348 4.325 1.00 0.00 O ATOM 508 CB ILE A 34 1.492 -0.819 3.544 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.462 -0.194 2.601 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.362 -0.234 4.942 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.951 -0.230 3.139 1.00 0.00 C ATOM 0 H ILE A 34 2.589 -2.099 1.569 1.00 0.00 H new ATOM 0 HA ILE A 34 3.089 0.467 2.875 1.00 0.00 H new ATOM 0 HB ILE A 34 1.301 -1.891 3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.741 0.841 2.406 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.492 -0.718 1.645 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.349 -0.395 5.311 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.073 -0.722 5.608 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.570 0.835 4.910 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.627 0.230 2.418 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.250 -1.265 3.308 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.996 0.319 4.080 1.00 0.00 H new ATOM 523 N ILE A 35 4.798 -0.291 4.498 1.00 0.00 N ATOM 524 CA ILE A 35 5.808 -0.695 5.468 1.00 0.00 C ATOM 525 C ILE A 35 5.315 -0.490 6.896 1.00 0.00 C ATOM 526 O ILE A 35 5.196 -1.442 7.666 1.00 0.00 O ATOM 527 CB ILE A 35 7.121 0.087 5.273 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.587 -0.011 3.820 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.195 -0.437 6.215 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.081 -1.387 3.433 1.00 0.00 C ATOM 0 H ILE A 35 4.829 0.696 4.243 1.00 0.00 H new ATOM 0 HA ILE A 35 5.997 -1.755 5.301 1.00 0.00 H new ATOM 0 HB ILE A 35 6.940 1.136 5.507 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.763 0.268 3.163 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.385 0.712 3.654 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.116 0.126 6.065 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.863 -0.321 7.247 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.376 -1.492 6.009 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.395 -1.381 2.389 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.926 -1.661 4.064 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.278 -2.112 3.566 1.00 0.00 H new ATOM 542 N SER A 36 5.026 0.762 7.242 1.00 0.00 N ATOM 543 CA SER A 36 4.546 1.093 8.577 1.00 0.00 C ATOM 544 C SER A 36 3.337 2.022 8.506 1.00 0.00 C ATOM 545 O SER A 36 2.932 2.448 7.423 1.00 0.00 O ATOM 546 CB SER A 36 5.660 1.748 9.394 1.00 0.00 C ATOM 547 OG SER A 36 5.511 1.472 10.775 1.00 0.00 O ATOM 0 H SER A 36 5.116 1.562 6.616 1.00 0.00 H new ATOM 0 HA SER A 36 4.242 0.168 9.067 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.629 1.385 9.050 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.648 2.826 9.232 1.00 0.00 H new ATOM 0 HG SER A 36 6.237 1.901 11.274 1.00 0.00 H new ATOM 553 N GLN A 37 2.767 2.333 9.665 1.00 0.00 N ATOM 554 CA GLN A 37 1.605 3.211 9.733 1.00 0.00 C ATOM 555 C GLN A 37 1.786 4.269 10.817 1.00 0.00 C ATOM 556 O GLN A 37 1.264 4.133 11.925 1.00 0.00 O ATOM 557 CB GLN A 37 0.339 2.397 10.004 1.00 0.00 C ATOM 558 CG GLN A 37 0.151 1.230 9.049 1.00 0.00 C ATOM 559 CD GLN A 37 -1.228 0.606 9.154 1.00 0.00 C ATOM 560 OE1 GLN A 37 -1.544 -0.066 10.137 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.055 0.824 8.138 1.00 0.00 N ATOM 0 H GLN A 37 3.091 1.990 10.570 1.00 0.00 H new ATOM 0 HA GLN A 37 1.505 3.715 8.772 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.372 2.018 11.026 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.528 3.055 9.936 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.314 1.572 8.027 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.906 0.471 9.256 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.750 1.387 7.344 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.995 0.428 8.152 1.00 0.00 H new ATOM 570 N LYS A 38 2.528 5.322 10.493 1.00 0.00 N ATOM 571 CA LYS A 38 2.777 6.404 11.438 1.00 0.00 C ATOM 572 C LYS A 38 1.469 6.926 12.024 1.00 0.00 C ATOM 573 O LYS A 38 1.401 7.275 13.202 1.00 0.00 O ATOM 574 CB LYS A 38 3.532 7.544 10.752 1.00 0.00 C ATOM 575 CG LYS A 38 5.012 7.264 10.560 1.00 0.00 C ATOM 576 CD LYS A 38 5.821 7.674 11.780 1.00 0.00 C ATOM 577 CE LYS A 38 5.925 9.186 11.899 1.00 0.00 C ATOM 578 NZ LYS A 38 6.911 9.595 12.937 1.00 0.00 N ATOM 0 H LYS A 38 2.968 5.449 9.582 1.00 0.00 H new ATOM 0 HA LYS A 38 3.387 6.010 12.251 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.078 7.736 9.780 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.416 8.453 11.343 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.160 6.202 10.365 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.374 7.803 9.684 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.356 7.269 12.679 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.820 7.244 11.716 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.216 9.607 10.936 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.947 9.599 12.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.952 10.633 12.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.621 9.215 13.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.850 9.223 12.690 1.00 0.00 H new ATOM 592 N ASP A 39 0.433 6.977 11.194 1.00 0.00 N ATOM 593 CA ASP A 39 -0.874 7.454 11.631 1.00 0.00 C ATOM 594 C ASP A 39 -1.989 6.803 10.819 1.00 0.00 C ATOM 595 O ASP A 39 -1.778 6.378 9.684 1.00 0.00 O ATOM 596 CB ASP A 39 -0.954 8.977 11.501 1.00 0.00 C ATOM 597 CG ASP A 39 0.347 9.658 11.876 1.00 0.00 C ATOM 598 OD1 ASP A 39 1.263 9.697 11.029 1.00 0.00 O ATOM 599 OD2 ASP A 39 0.449 10.153 13.019 1.00 0.00 O ATOM 0 H ASP A 39 0.473 6.694 10.215 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.003 7.179 12.678 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.215 9.238 10.475 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.754 9.352 12.139 1.00 0.00 H new ATOM 604 N GLU A 40 -3.177 6.728 11.410 1.00 0.00 N ATOM 605 CA GLU A 40 -4.326 6.127 10.742 1.00 0.00 C ATOM 606 C GLU A 40 -4.633 6.848 9.433 1.00 0.00 C ATOM 607 O GLU A 40 -5.093 6.237 8.468 1.00 0.00 O ATOM 608 CB GLU A 40 -5.553 6.162 11.656 1.00 0.00 C ATOM 609 CG GLU A 40 -5.599 5.018 12.656 1.00 0.00 C ATOM 610 CD GLU A 40 -4.775 5.294 13.897 1.00 0.00 C ATOM 611 OE1 GLU A 40 -5.217 6.112 14.732 1.00 0.00 O ATOM 612 OE2 GLU A 40 -3.690 4.692 14.036 1.00 0.00 O ATOM 0 H GLU A 40 -3.369 7.076 12.349 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.080 5.089 10.517 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.565 7.108 12.198 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.454 6.134 11.043 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.634 4.835 12.945 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.236 4.108 12.178 1.00 0.00 H new ATOM 619 N HIS A 41 -4.376 8.153 9.409 1.00 0.00 N ATOM 620 CA HIS A 41 -4.625 8.958 8.219 1.00 0.00 C ATOM 621 C HIS A 41 -3.411 8.953 7.294 1.00 0.00 C ATOM 622 O HIS A 41 -3.549 8.981 6.071 1.00 0.00 O ATOM 623 CB HIS A 41 -4.974 10.393 8.613 1.00 0.00 C ATOM 624 CG HIS A 41 -6.069 10.486 9.632 1.00 0.00 C ATOM 625 ND1 HIS A 41 -6.070 11.416 10.650 1.00 0.00 N ATOM 626 CD2 HIS A 41 -7.200 9.760 9.784 1.00 0.00 C ATOM 627 CE1 HIS A 41 -7.157 11.255 11.386 1.00 0.00 C ATOM 628 NE2 HIS A 41 -7.859 10.256 10.882 1.00 0.00 N ATOM 0 H HIS A 41 -3.996 8.674 10.199 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.468 8.520 7.685 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.082 10.880 9.005 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.272 10.944 7.721 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -7.525 8.942 9.158 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.425 11.841 12.253 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -8.746 9.910 11.248 1.00 0.00 H new ATOM 637 N CYS A 42 -2.223 8.916 7.888 1.00 0.00 N ATOM 638 CA CYS A 42 -0.983 8.910 7.119 1.00 0.00 C ATOM 639 C CYS A 42 -0.234 7.595 7.307 1.00 0.00 C ATOM 640 O CYS A 42 0.132 7.233 8.425 1.00 0.00 O ATOM 641 CB CYS A 42 -0.094 10.082 7.534 1.00 0.00 C ATOM 642 SG CYS A 42 -0.779 11.706 7.135 1.00 0.00 S ATOM 0 H CYS A 42 -2.092 8.890 8.899 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.238 9.015 6.064 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.082 10.028 8.608 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.876 9.979 7.047 1.00 0.00 H new ATOM 0 HG CYS A 42 0.058 12.357 6.382 1.00 0.00 H new ATOM 648 N TRP A 43 -0.013 6.884 6.208 1.00 0.00 N ATOM 649 CA TRP A 43 0.692 5.608 6.253 1.00 0.00 C ATOM 650 C TRP A 43 2.074 5.726 5.621 1.00 0.00 C ATOM 651 O TRP A 43 2.389 6.726 4.976 1.00 0.00 O ATOM 652 CB TRP A 43 -0.121 4.529 5.534 1.00 0.00 C ATOM 653 CG TRP A 43 -1.413 4.201 6.220 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.723 4.424 7.530 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.566 3.591 5.629 1.00 0.00 C ATOM 656 NE1 TRP A 43 -3.001 3.989 7.790 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.539 3.475 6.641 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.871 3.133 4.345 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.793 2.919 6.406 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.116 2.581 4.113 1.00 0.00 C ATOM 661 CH2 TRP A 43 -5.066 2.478 5.138 1.00 0.00 C ATOM 0 H TRP A 43 -0.311 7.169 5.275 1.00 0.00 H new ATOM 0 HA TRP A 43 0.815 5.326 7.299 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.332 4.861 4.517 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.480 3.623 5.456 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.062 4.875 8.255 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.472 4.041 8.693 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.146 3.209 3.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.525 2.838 7.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.361 2.223 3.124 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.031 2.043 4.924 1.00 0.00 H new ATOM 672 N VAL A 44 2.896 4.698 5.810 1.00 0.00 N ATOM 673 CA VAL A 44 4.245 4.686 5.257 1.00 0.00 C ATOM 674 C VAL A 44 4.456 3.481 4.349 1.00 0.00 C ATOM 675 O VAL A 44 4.387 2.335 4.794 1.00 0.00 O ATOM 676 CB VAL A 44 5.308 4.670 6.371 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.658 4.241 5.815 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.405 6.035 7.036 1.00 0.00 C ATOM 0 H VAL A 44 2.651 3.863 6.342 1.00 0.00 H new ATOM 0 HA VAL A 44 4.356 5.600 4.673 1.00 0.00 H new ATOM 0 HB VAL A 44 5.006 3.945 7.127 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.397 4.236 6.617 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.575 3.240 5.391 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.970 4.939 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.161 6.005 7.821 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.683 6.783 6.293 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.441 6.297 7.471 1.00 0.00 H new ATOM 688 N GLY A 45 4.718 3.746 3.073 1.00 0.00 N ATOM 689 CA GLY A 45 4.937 2.671 2.121 1.00 0.00 C ATOM 690 C GLY A 45 6.294 2.757 1.453 1.00 0.00 C ATOM 691 O GLY A 45 7.143 3.553 1.856 1.00 0.00 O ATOM 0 H GLY A 45 4.783 4.685 2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.847 1.713 2.633 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.158 2.700 1.359 1.00 0.00 H new ATOM 695 N GLU A 46 6.503 1.933 0.431 1.00 0.00 N ATOM 696 CA GLU A 46 7.769 1.917 -0.291 1.00 0.00 C ATOM 697 C GLU A 46 7.535 1.850 -1.798 1.00 0.00 C ATOM 698 O GLU A 46 6.875 0.938 -2.295 1.00 0.00 O ATOM 699 CB GLU A 46 8.623 0.729 0.156 1.00 0.00 C ATOM 700 CG GLU A 46 10.109 0.918 -0.096 1.00 0.00 C ATOM 701 CD GLU A 46 10.966 -0.005 0.747 1.00 0.00 C ATOM 702 OE1 GLU A 46 10.632 -0.205 1.934 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.971 -0.530 0.222 1.00 0.00 O ATOM 0 H GLU A 46 5.812 1.268 0.085 1.00 0.00 H new ATOM 0 HA GLU A 46 8.299 2.842 -0.063 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.463 0.557 1.220 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.286 -0.167 -0.366 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.320 0.741 -1.151 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.381 1.952 0.114 1.00 0.00 H new ATOM 710 N LEU A 47 8.082 2.824 -2.519 1.00 0.00 N ATOM 711 CA LEU A 47 7.934 2.877 -3.969 1.00 0.00 C ATOM 712 C LEU A 47 9.113 3.600 -4.611 1.00 0.00 C ATOM 713 O LEU A 47 9.641 4.563 -4.055 1.00 0.00 O ATOM 714 CB LEU A 47 6.626 3.578 -4.343 1.00 0.00 C ATOM 715 CG LEU A 47 6.146 3.384 -5.781 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.323 2.111 -5.902 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.340 4.588 -6.242 1.00 0.00 C ATOM 0 H LEU A 47 8.631 3.587 -2.123 1.00 0.00 H new ATOM 0 HA LEU A 47 7.911 1.854 -4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.844 3.227 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.746 4.646 -4.162 1.00 0.00 H new ATOM 0 HG LEU A 47 7.020 3.290 -6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.990 1.990 -6.933 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.933 1.255 -5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.455 2.175 -5.245 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.007 4.432 -7.268 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.473 4.715 -5.594 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.962 5.482 -6.195 1.00 0.00 H new ATOM 729 N ASN A 48 9.520 3.130 -5.786 1.00 0.00 N ATOM 730 CA ASN A 48 10.636 3.734 -6.505 1.00 0.00 C ATOM 731 C ASN A 48 11.894 3.752 -5.641 1.00 0.00 C ATOM 732 O ASN A 48 12.765 4.603 -5.812 1.00 0.00 O ATOM 733 CB ASN A 48 10.281 5.159 -6.937 1.00 0.00 C ATOM 734 CG ASN A 48 9.470 5.189 -8.218 1.00 0.00 C ATOM 735 OD1 ASN A 48 10.019 5.333 -9.311 1.00 0.00 O ATOM 736 ND2 ASN A 48 8.155 5.052 -8.089 1.00 0.00 N ATOM 0 H ASN A 48 9.094 2.334 -6.260 1.00 0.00 H new ATOM 0 HA ASN A 48 10.833 3.131 -7.391 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.718 5.647 -6.142 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.197 5.732 -7.077 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.558 5.064 -8.916 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.743 4.935 -7.163 1.00 0.00 H new ATOM 743 N GLY A 49 11.982 2.803 -4.713 1.00 0.00 N ATOM 744 CA GLY A 49 13.135 2.727 -3.837 1.00 0.00 C ATOM 745 C GLY A 49 13.148 3.829 -2.797 1.00 0.00 C ATOM 746 O GLY A 49 14.209 4.224 -2.313 1.00 0.00 O ATOM 0 H GLY A 49 11.275 2.086 -4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.143 1.759 -3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 49 14.045 2.785 -4.434 1.00 0.00 H new ATOM 750 N LEU A 50 11.966 4.329 -2.453 1.00 0.00 N ATOM 751 CA LEU A 50 11.844 5.393 -1.464 1.00 0.00 C ATOM 752 C LEU A 50 10.859 5.007 -0.365 1.00 0.00 C ATOM 753 O LEU A 50 9.923 4.243 -0.599 1.00 0.00 O ATOM 754 CB LEU A 50 11.393 6.692 -2.136 1.00 0.00 C ATOM 755 CG LEU A 50 12.045 7.015 -3.480 1.00 0.00 C ATOM 756 CD1 LEU A 50 11.388 8.230 -4.115 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.539 7.245 -3.305 1.00 0.00 C ATOM 0 H LEU A 50 11.079 4.014 -2.845 1.00 0.00 H new ATOM 0 HA LEU A 50 12.823 5.546 -1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.314 6.647 -2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.589 7.518 -1.452 1.00 0.00 H new ATOM 0 HG LEU A 50 11.903 6.163 -4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.866 8.444 -5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.329 8.028 -4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.497 9.090 -3.454 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.988 7.474 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.701 8.080 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.000 6.346 -2.895 1.00 0.00 H new ATOM 769 N ARG A 51 11.076 5.542 0.833 1.00 0.00 N ATOM 770 CA ARG A 51 10.206 5.254 1.966 1.00 0.00 C ATOM 771 C ARG A 51 9.738 6.542 2.635 1.00 0.00 C ATOM 772 O ARG A 51 10.503 7.203 3.337 1.00 0.00 O ATOM 773 CB ARG A 51 10.936 4.375 2.984 1.00 0.00 C ATOM 774 CG ARG A 51 10.777 2.885 2.728 1.00 0.00 C ATOM 775 CD ARG A 51 10.901 2.081 4.013 1.00 0.00 C ATOM 776 NE ARG A 51 12.276 2.041 4.502 1.00 0.00 N ATOM 777 CZ ARG A 51 12.602 1.760 5.760 1.00 0.00 C ATOM 778 NH1 ARG A 51 11.652 1.497 6.650 1.00 0.00 N ATOM 779 NH2 ARG A 51 13.875 1.744 6.130 1.00 0.00 N ATOM 0 H ARG A 51 11.846 6.177 1.043 1.00 0.00 H new ATOM 0 HA ARG A 51 9.331 4.721 1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.997 4.626 2.973 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.564 4.605 3.983 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.806 2.695 2.271 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.534 2.554 2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.257 2.517 4.777 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.548 1.064 3.840 1.00 0.00 H new ATOM 0 HE ARG A 51 13.028 2.240 3.842 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.672 1.510 6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.903 1.281 7.615 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.607 1.948 5.449 1.00 0.00 H new ATOM 0 HH22 ARG A 51 14.123 1.528 7.096 1.00 0.00 H new ATOM 793 N GLY A 52 8.477 6.896 2.410 1.00 0.00 N ATOM 794 CA GLY A 52 7.929 8.105 2.996 1.00 0.00 C ATOM 795 C GLY A 52 6.478 7.945 3.404 1.00 0.00 C ATOM 796 O GLY A 52 5.872 6.898 3.171 1.00 0.00 O ATOM 0 H GLY A 52 7.824 6.367 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.520 8.382 3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.014 8.923 2.280 1.00 0.00 H new ATOM 800 N TRP A 53 5.919 8.984 4.015 1.00 0.00 N ATOM 801 CA TRP A 53 4.529 8.953 4.456 1.00 0.00 C ATOM 802 C TRP A 53 3.597 9.448 3.356 1.00 0.00 C ATOM 803 O TRP A 53 4.038 10.060 2.383 1.00 0.00 O ATOM 804 CB TRP A 53 4.353 9.807 5.713 1.00 0.00 C ATOM 805 CG TRP A 53 4.301 11.278 5.428 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.360 12.140 5.372 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.131 12.059 5.166 1.00 0.00 C ATOM 808 NE1 TRP A 53 4.917 13.410 5.090 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.554 13.386 4.957 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.768 11.766 5.083 1.00 0.00 C ATOM 811 CZ2 TRP A 53 2.660 14.416 4.673 1.00 0.00 C ATOM 812 CZ3 TRP A 53 0.882 12.789 4.802 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.331 14.100 4.598 1.00 0.00 C ATOM 0 H TRP A 53 6.406 9.857 4.216 1.00 0.00 H new ATOM 0 HA TRP A 53 4.270 7.920 4.687 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.435 9.510 6.220 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.176 9.606 6.399 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.393 11.864 5.527 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.507 14.236 4.995 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.412 10.758 5.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.004 15.428 4.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.174 12.574 4.739 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.614 14.877 4.377 1.00 0.00 H new ATOM 824 N PHE A 54 2.305 9.182 3.516 1.00 0.00 N ATOM 825 CA PHE A 54 1.310 9.599 2.535 1.00 0.00 C ATOM 826 C PHE A 54 -0.103 9.334 3.047 1.00 0.00 C ATOM 827 O PHE A 54 -0.340 8.434 3.853 1.00 0.00 O ATOM 828 CB PHE A 54 1.530 8.865 1.211 1.00 0.00 C ATOM 829 CG PHE A 54 1.281 7.387 1.295 1.00 0.00 C ATOM 830 CD1 PHE A 54 -0.004 6.896 1.462 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.332 6.488 1.207 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.237 5.536 1.540 1.00 0.00 C ATOM 833 CE2 PHE A 54 2.105 5.128 1.284 1.00 0.00 C ATOM 834 CZ PHE A 54 0.819 4.650 1.452 1.00 0.00 C ATOM 0 H PHE A 54 1.922 8.679 4.317 1.00 0.00 H new ATOM 0 HA PHE A 54 1.424 10.671 2.372 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.873 9.293 0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.554 9.034 0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.833 7.584 1.532 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.339 6.855 1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.243 5.166 1.670 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.933 4.438 1.213 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.640 3.587 1.514 1.00 0.00 H new ATOM 844 N PRO A 55 -1.065 10.137 2.569 1.00 0.00 N ATOM 845 CA PRO A 55 -2.471 10.010 2.964 1.00 0.00 C ATOM 846 C PRO A 55 -3.115 8.744 2.410 1.00 0.00 C ATOM 847 O PRO A 55 -3.073 8.489 1.208 1.00 0.00 O ATOM 848 CB PRO A 55 -3.123 11.253 2.354 1.00 0.00 C ATOM 849 CG PRO A 55 -2.251 11.613 1.202 1.00 0.00 C ATOM 850 CD PRO A 55 -0.854 11.231 1.605 1.00 0.00 C ATOM 0 HA PRO A 55 -2.587 9.938 4.045 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.143 11.046 2.029 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.178 12.066 3.078 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.556 11.082 0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.316 12.678 0.981 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.264 10.904 0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.323 12.069 2.057 1.00 0.00 H new ATOM 858 N ALA A 56 -3.714 7.955 3.296 1.00 0.00 N ATOM 859 CA ALA A 56 -4.371 6.717 2.897 1.00 0.00 C ATOM 860 C ALA A 56 -5.631 7.001 2.085 1.00 0.00 C ATOM 861 O ALA A 56 -6.026 6.205 1.232 1.00 0.00 O ATOM 862 CB ALA A 56 -4.708 5.878 4.120 1.00 0.00 C ATOM 0 H ALA A 56 -3.758 8.152 4.296 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.681 6.157 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.198 4.957 3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.792 5.636 4.659 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.376 6.439 4.774 1.00 0.00 H new ATOM 868 N LYS A 57 -6.259 8.140 2.355 1.00 0.00 N ATOM 869 CA LYS A 57 -7.473 8.531 1.650 1.00 0.00 C ATOM 870 C LYS A 57 -7.224 8.630 0.149 1.00 0.00 C ATOM 871 O LYS A 57 -8.151 8.525 -0.654 1.00 0.00 O ATOM 872 CB LYS A 57 -7.987 9.870 2.182 1.00 0.00 C ATOM 873 CG LYS A 57 -7.130 11.056 1.776 1.00 0.00 C ATOM 874 CD LYS A 57 -7.284 12.215 2.747 1.00 0.00 C ATOM 875 CE LYS A 57 -6.742 13.509 2.161 1.00 0.00 C ATOM 876 NZ LYS A 57 -7.659 14.081 1.136 1.00 0.00 N ATOM 0 H LYS A 57 -5.946 8.809 3.058 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.227 7.764 1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.004 10.028 1.823 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.037 9.824 3.270 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.084 10.752 1.734 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.408 11.381 0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.337 12.342 3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.759 11.986 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.593 14.235 2.960 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.766 13.324 1.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.334 15.033 0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.663 13.470 0.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.622 14.140 1.525 1.00 0.00 H new ATOM 890 N PHE A 58 -5.964 8.831 -0.225 1.00 0.00 N ATOM 891 CA PHE A 58 -5.593 8.944 -1.630 1.00 0.00 C ATOM 892 C PHE A 58 -5.524 7.568 -2.287 1.00 0.00 C ATOM 893 O PHE A 58 -5.838 7.414 -3.468 1.00 0.00 O ATOM 894 CB PHE A 58 -4.244 9.653 -1.767 1.00 0.00 C ATOM 895 CG PHE A 58 -4.362 11.145 -1.895 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.637 11.929 -0.785 1.00 0.00 C ATOM 897 CD2 PHE A 58 -4.198 11.765 -3.124 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.747 13.302 -0.901 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.306 13.138 -3.245 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.581 13.906 -2.131 1.00 0.00 C ATOM 0 H PHE A 58 -5.183 8.919 0.426 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.359 9.532 -2.136 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.629 9.418 -0.898 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.724 9.261 -2.641 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.767 11.462 0.180 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.983 11.168 -3.998 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -4.963 13.902 -0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -4.176 13.609 -4.208 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.666 14.979 -2.222 1.00 0.00 H new ATOM 910 N VAL A 59 -5.111 6.569 -1.513 1.00 0.00 N ATOM 911 CA VAL A 59 -5.002 5.206 -2.018 1.00 0.00 C ATOM 912 C VAL A 59 -6.056 4.301 -1.389 1.00 0.00 C ATOM 913 O VAL A 59 -6.869 4.748 -0.581 1.00 0.00 O ATOM 914 CB VAL A 59 -3.606 4.616 -1.744 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.524 5.644 -2.037 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.508 4.122 -0.309 1.00 0.00 C ATOM 0 H VAL A 59 -4.847 6.678 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.163 5.254 -3.095 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.455 3.765 -2.408 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.545 5.209 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.581 5.944 -3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.669 6.517 -1.401 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.515 3.708 -0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.681 4.953 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.258 3.350 -0.138 1.00 0.00 H new ATOM 926 N GLU A 60 -6.035 3.025 -1.767 1.00 0.00 N ATOM 927 CA GLU A 60 -6.990 2.059 -1.241 1.00 0.00 C ATOM 928 C GLU A 60 -6.286 0.769 -0.826 1.00 0.00 C ATOM 929 O GLU A 60 -5.510 0.199 -1.593 1.00 0.00 O ATOM 930 CB GLU A 60 -8.068 1.752 -2.283 1.00 0.00 C ATOM 931 CG GLU A 60 -9.052 0.681 -1.843 1.00 0.00 C ATOM 932 CD GLU A 60 -10.014 0.285 -2.948 1.00 0.00 C ATOM 933 OE1 GLU A 60 -9.624 -0.533 -3.807 1.00 0.00 O ATOM 934 OE2 GLU A 60 -11.154 0.793 -2.952 1.00 0.00 O ATOM 0 H GLU A 60 -5.367 2.639 -2.435 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.461 2.496 -0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.616 2.667 -2.507 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.587 1.434 -3.208 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.501 -0.200 -1.512 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.619 1.043 -0.985 1.00 0.00 H new ATOM 941 N VAL A 61 -6.563 0.316 0.392 1.00 0.00 N ATOM 942 CA VAL A 61 -5.958 -0.906 0.910 1.00 0.00 C ATOM 943 C VAL A 61 -6.289 -2.102 0.024 1.00 0.00 C ATOM 944 O VAL A 61 -7.320 -2.121 -0.651 1.00 0.00 O ATOM 945 CB VAL A 61 -6.426 -1.200 2.347 1.00 0.00 C ATOM 946 CG1 VAL A 61 -5.800 -2.488 2.859 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.094 -0.033 3.265 1.00 0.00 C ATOM 0 H VAL A 61 -7.203 0.777 1.039 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.880 -0.747 0.913 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.508 -1.329 2.339 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -6.142 -2.680 3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -6.094 -3.317 2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.714 -2.392 2.854 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.432 -0.258 4.277 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.016 0.131 3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.596 0.866 2.907 1.00 0.00 H new ATOM 957 N LEU A 62 -5.410 -3.097 0.029 1.00 0.00 N ATOM 958 CA LEU A 62 -5.609 -4.298 -0.774 1.00 0.00 C ATOM 959 C LEU A 62 -5.248 -5.550 0.019 1.00 0.00 C ATOM 960 O LEU A 62 -4.090 -5.751 0.387 1.00 0.00 O ATOM 961 CB LEU A 62 -4.768 -4.229 -2.049 1.00 0.00 C ATOM 962 CG LEU A 62 -4.502 -2.827 -2.602 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.231 -2.815 -3.435 1.00 0.00 C ATOM 964 CD2 LEU A 62 -5.686 -2.345 -3.425 1.00 0.00 C ATOM 0 H LEU A 62 -4.552 -3.096 0.580 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.664 -4.353 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.809 -4.709 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.267 -4.814 -2.822 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.368 -2.145 -1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.058 -1.810 -3.820 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.387 -3.117 -2.815 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.336 -3.510 -4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.479 -1.347 -3.810 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.852 -3.028 -4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.577 -2.314 -2.798 1.00 0.00 H new