USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 GLN : amide:sc= -0.659 K(o=-1.1,f=-2.4!) USER MOD Set 1.2: A 29 GLN : amide:sc= -0.392 K(o=-1.1,f=-2.6) USER MOD Single : A 12 THR OG1 : rot 71:sc= -0.465 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.0184 X(o=-0.018,f=0.18) USER MOD Single : A 25 GLN : amide:sc=-0.00468 X(o=-0.0047,f=-0.069) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -1.64 K(o=-1.6,f=0.46) USER MOD Single : A 40 ASN : amide:sc= -0.134 K(o=-0.13,f=-2.4!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.331 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 45 GLN : amide:sc= -0.0926 K(o=-0.093,f=-0.7) USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -7.95! C(o=-7.9!,f=-10!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -64:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 11 7.056 -5.331 -4.245 1.00 0.00 N ATOM 113 CA TRP A 11 6.369 -5.349 -2.965 1.00 0.00 C ATOM 114 C TRP A 11 6.195 -6.809 -2.543 1.00 0.00 C ATOM 115 O TRP A 11 5.267 -7.482 -2.987 1.00 0.00 O ATOM 116 CB TRP A 11 5.043 -4.589 -3.044 1.00 0.00 C ATOM 117 CG TRP A 11 5.137 -3.127 -2.600 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.901 -2.156 -3.117 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.407 -2.509 -1.520 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.717 -0.961 -2.453 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.780 -1.182 -1.450 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.463 -3.052 -0.631 1.00 0.00 C ATOM 123 CZ2 TRP A 11 4.259 -0.287 -0.507 1.00 0.00 C ATOM 124 CZ3 TRP A 11 2.950 -2.145 0.304 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.315 -0.806 0.387 1.00 0.00 C ATOM 0 HA TRP A 11 6.956 -4.834 -2.205 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.676 -4.624 -4.070 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.306 -5.100 -2.425 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.576 -2.292 -3.949 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.183 -0.077 -2.660 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.158 -4.087 -0.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.569 0.747 -0.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.220 -2.511 1.010 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.872 -0.169 1.138 1.00 0.00 H new ATOM 135 N THR A 12 7.105 -7.257 -1.689 1.00 0.00 N ATOM 136 CA THR A 12 7.064 -8.625 -1.201 1.00 0.00 C ATOM 137 C THR A 12 5.902 -8.808 -0.223 1.00 0.00 C ATOM 138 O THR A 12 5.224 -7.844 0.129 1.00 0.00 O ATOM 139 CB THR A 12 8.429 -8.951 -0.592 1.00 0.00 C ATOM 140 OG1 THR A 12 8.238 -10.219 0.029 1.00 0.00 O ATOM 141 CG2 THR A 12 8.790 -8.019 0.567 1.00 0.00 C ATOM 0 H THR A 12 7.875 -6.696 -1.323 1.00 0.00 H new ATOM 0 HA THR A 12 6.878 -9.329 -2.012 1.00 0.00 H new ATOM 0 HB THR A 12 9.196 -8.885 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.141 -10.909 -0.660 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.768 -8.293 0.963 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.819 -6.989 0.211 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.041 -8.110 1.354 1.00 0.00 H new ATOM 149 N HIS A 13 5.708 -10.052 0.190 1.00 0.00 N ATOM 150 CA HIS A 13 4.640 -10.374 1.120 1.00 0.00 C ATOM 151 C HIS A 13 4.806 -9.548 2.397 1.00 0.00 C ATOM 152 O HIS A 13 3.863 -9.401 3.173 1.00 0.00 O ATOM 153 CB HIS A 13 4.590 -11.879 1.390 1.00 0.00 C ATOM 154 CG HIS A 13 3.475 -12.597 0.668 1.00 0.00 C ATOM 155 ND1 HIS A 13 3.647 -13.195 -0.568 1.00 0.00 N ATOM 156 CD2 HIS A 13 2.174 -12.805 1.020 1.00 0.00 C ATOM 157 CE1 HIS A 13 2.494 -13.736 -0.935 1.00 0.00 C ATOM 158 NE2 HIS A 13 1.583 -13.492 0.051 1.00 0.00 N ATOM 0 H HIS A 13 6.273 -10.849 -0.103 1.00 0.00 H new ATOM 0 HA HIS A 13 3.678 -10.111 0.680 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.542 -12.322 1.098 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.478 -12.042 2.462 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.705 -12.468 1.932 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.308 -14.275 -1.852 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.607 -13.789 0.044 1.00 0.00 H new ATOM 165 N GLU A 14 6.012 -9.030 2.576 1.00 0.00 N ATOM 166 CA GLU A 14 6.314 -8.222 3.745 1.00 0.00 C ATOM 167 C GLU A 14 5.677 -6.837 3.613 1.00 0.00 C ATOM 168 O GLU A 14 4.760 -6.498 4.360 1.00 0.00 O ATOM 169 CB GLU A 14 7.825 -8.111 3.960 1.00 0.00 C ATOM 170 CG GLU A 14 8.313 -9.153 4.969 1.00 0.00 C ATOM 171 CD GLU A 14 9.535 -9.903 4.435 1.00 0.00 C ATOM 172 OE1 GLU A 14 9.390 -10.987 3.851 1.00 0.00 O ATOM 173 OE2 GLU A 14 10.666 -9.321 4.644 1.00 0.00 O ATOM 0 H GLU A 14 6.792 -9.154 1.931 1.00 0.00 H new ATOM 0 HA GLU A 14 5.890 -8.714 4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.342 -8.249 3.010 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.073 -7.111 4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.565 -8.663 5.910 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.512 -9.861 5.182 1.00 0.00 H new ATOM 179 N GLU A 15 6.187 -6.074 2.658 1.00 0.00 N ATOM 180 CA GLU A 15 5.678 -4.735 2.418 1.00 0.00 C ATOM 181 C GLU A 15 4.166 -4.775 2.186 1.00 0.00 C ATOM 182 O GLU A 15 3.490 -3.754 2.307 1.00 0.00 O ATOM 183 CB GLU A 15 6.397 -4.079 1.236 1.00 0.00 C ATOM 184 CG GLU A 15 7.704 -3.424 1.684 1.00 0.00 C ATOM 185 CD GLU A 15 7.829 -2.006 1.122 1.00 0.00 C ATOM 186 OE1 GLU A 15 8.458 -1.809 0.073 1.00 0.00 O ATOM 187 OE2 GLU A 15 7.240 -1.092 1.816 1.00 0.00 O ATOM 0 H GLU A 15 6.948 -6.358 2.041 1.00 0.00 H new ATOM 0 HA GLU A 15 5.874 -4.129 3.303 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.605 -4.828 0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.748 -3.330 0.781 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.744 -3.392 2.773 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.549 -4.026 1.351 1.00 0.00 H new ATOM 193 N ASP A 16 3.680 -5.963 1.860 1.00 0.00 N ATOM 194 CA ASP A 16 2.261 -6.148 1.611 1.00 0.00 C ATOM 195 C ASP A 16 1.541 -6.383 2.940 1.00 0.00 C ATOM 196 O ASP A 16 0.667 -5.606 3.323 1.00 0.00 O ATOM 197 CB ASP A 16 2.013 -7.366 0.717 1.00 0.00 C ATOM 198 CG ASP A 16 0.584 -7.912 0.751 1.00 0.00 C ATOM 199 OD1 ASP A 16 -0.377 -7.171 1.012 1.00 0.00 O ATOM 200 OD2 ASP A 16 0.475 -9.170 0.492 1.00 0.00 O ATOM 0 H ASP A 16 4.244 -6.807 1.762 1.00 0.00 H new ATOM 0 HA ASP A 16 1.886 -5.253 1.114 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.260 -7.100 -0.311 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.697 -8.161 1.014 1.00 0.00 H new ATOM 205 N GLU A 17 1.935 -7.458 3.608 1.00 0.00 N ATOM 206 CA GLU A 17 1.338 -7.804 4.886 1.00 0.00 C ATOM 207 C GLU A 17 1.355 -6.596 5.825 1.00 0.00 C ATOM 208 O GLU A 17 0.521 -6.492 6.724 1.00 0.00 O ATOM 209 CB GLU A 17 2.053 -9.000 5.520 1.00 0.00 C ATOM 210 CG GLU A 17 3.410 -8.587 6.092 1.00 0.00 C ATOM 211 CD GLU A 17 3.466 -8.831 7.601 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.674 -8.244 8.354 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.372 -9.665 7.985 1.00 0.00 O ATOM 0 H GLU A 17 2.660 -8.100 3.288 1.00 0.00 H new ATOM 0 HA GLU A 17 0.301 -8.091 4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.433 -9.421 6.312 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.192 -9.783 4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.203 -9.150 5.599 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.591 -7.533 5.884 1.00 0.00 H new ATOM 219 N GLN A 18 2.312 -5.713 5.584 1.00 0.00 N ATOM 220 CA GLN A 18 2.448 -4.516 6.398 1.00 0.00 C ATOM 221 C GLN A 18 1.291 -3.554 6.123 1.00 0.00 C ATOM 222 O GLN A 18 0.484 -3.279 7.009 1.00 0.00 O ATOM 223 CB GLN A 18 3.797 -3.837 6.151 1.00 0.00 C ATOM 224 CG GLN A 18 4.836 -4.291 7.179 1.00 0.00 C ATOM 225 CD GLN A 18 6.185 -4.566 6.511 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.661 -3.810 5.681 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.772 -5.687 6.920 1.00 0.00 N ATOM 0 H GLN A 18 3.001 -5.802 4.837 1.00 0.00 H new ATOM 0 HA GLN A 18 2.411 -4.807 7.448 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.148 -4.072 5.146 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.678 -2.755 6.202 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.955 -3.524 7.944 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.485 -5.192 7.682 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.318 -6.275 7.619 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.676 -5.959 6.535 1.00 0.00 H new ATOM 234 N LEU A 19 1.248 -3.068 4.890 1.00 0.00 N ATOM 235 CA LEU A 19 0.203 -2.142 4.488 1.00 0.00 C ATOM 236 C LEU A 19 -1.162 -2.732 4.848 1.00 0.00 C ATOM 237 O LEU A 19 -1.971 -2.078 5.503 1.00 0.00 O ATOM 238 CB LEU A 19 0.347 -1.783 3.007 1.00 0.00 C ATOM 239 CG LEU A 19 -0.501 -0.608 2.517 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.367 0.594 3.454 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.155 -0.248 1.070 1.00 0.00 C ATOM 0 H LEU A 19 1.919 -3.298 4.158 1.00 0.00 H new ATOM 0 HA LEU A 19 0.297 -1.202 5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.395 -1.557 2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.092 -2.661 2.414 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.547 -0.913 2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.980 1.415 3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.701 0.315 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.676 0.909 3.495 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.772 0.590 0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.897 0.030 1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.343 -1.107 0.426 1.00 0.00 H new ATOM 252 N ARG A 20 -1.375 -3.962 4.403 1.00 0.00 N ATOM 253 CA ARG A 20 -2.627 -4.647 4.671 1.00 0.00 C ATOM 254 C ARG A 20 -3.061 -4.417 6.121 1.00 0.00 C ATOM 255 O ARG A 20 -4.182 -3.984 6.376 1.00 0.00 O ATOM 256 CB ARG A 20 -2.499 -6.150 4.416 1.00 0.00 C ATOM 257 CG ARG A 20 -2.913 -6.501 2.986 1.00 0.00 C ATOM 258 CD ARG A 20 -3.655 -7.839 2.943 1.00 0.00 C ATOM 259 NE ARG A 20 -5.023 -7.641 2.411 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.748 -8.609 1.811 1.00 0.00 C ATOM 261 NH1 ARG A 20 -5.242 -9.851 1.661 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.960 -8.323 1.373 1.00 0.00 N ATOM 0 H ARG A 20 -0.701 -4.501 3.859 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.378 -4.238 3.995 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.470 -6.465 4.588 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.122 -6.697 5.123 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.551 -5.714 2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.030 -6.550 2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.111 -8.546 2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.703 -8.270 3.943 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.443 -6.716 2.504 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.305 -10.064 2.002 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.797 -10.576 1.206 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.336 -7.382 1.490 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.521 -9.043 0.917 1.00 0.00 H new ATOM 272 N ALA A 21 -2.146 -4.718 7.031 1.00 0.00 N ATOM 273 CA ALA A 21 -2.418 -4.550 8.449 1.00 0.00 C ATOM 274 C ALA A 21 -2.437 -3.057 8.787 1.00 0.00 C ATOM 275 O ALA A 21 -3.429 -2.547 9.304 1.00 0.00 O ATOM 276 CB ALA A 21 -1.376 -5.319 9.264 1.00 0.00 C ATOM 0 H ALA A 21 -1.216 -5.077 6.814 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.396 -4.958 8.703 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.580 -5.193 10.327 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.423 -6.378 9.009 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.381 -4.935 9.038 1.00 0.00 H new ATOM 282 N LEU A 22 -1.329 -2.399 8.478 1.00 0.00 N ATOM 283 CA LEU A 22 -1.206 -0.976 8.743 1.00 0.00 C ATOM 284 C LEU A 22 -2.529 -0.284 8.414 1.00 0.00 C ATOM 285 O LEU A 22 -2.877 0.724 9.027 1.00 0.00 O ATOM 286 CB LEU A 22 -0.005 -0.394 7.995 1.00 0.00 C ATOM 287 CG LEU A 22 1.373 -0.746 8.559 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.486 -0.106 7.728 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.472 -0.368 10.039 1.00 0.00 C ATOM 0 H LEU A 22 -0.509 -2.825 8.047 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.009 -0.801 9.801 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.049 -0.732 6.960 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.103 0.691 7.980 1.00 0.00 H new ATOM 0 HG LEU A 22 1.504 -1.826 8.493 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.455 -0.372 8.151 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.427 -0.467 6.701 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.371 0.978 7.739 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.461 -0.629 10.416 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.311 0.704 10.152 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.714 -0.910 10.604 1.00 0.00 H new ATOM 300 N VAL A 23 -3.234 -0.854 7.446 1.00 0.00 N ATOM 301 CA VAL A 23 -4.513 -0.303 7.029 1.00 0.00 C ATOM 302 C VAL A 23 -5.552 -0.552 8.123 1.00 0.00 C ATOM 303 O VAL A 23 -6.103 0.393 8.687 1.00 0.00 O ATOM 304 CB VAL A 23 -4.918 -0.891 5.676 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.397 -0.628 5.384 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.031 -0.346 4.554 1.00 0.00 C ATOM 0 H VAL A 23 -2.944 -1.690 6.939 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.438 0.776 6.892 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.773 -1.970 5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.659 -1.056 4.416 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.008 -1.087 6.161 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.579 0.447 5.366 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.340 -0.780 3.603 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.129 0.739 4.507 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.992 -0.608 4.752 1.00 0.00 H new ATOM 316 N ARG A 24 -5.788 -1.828 8.392 1.00 0.00 N ATOM 317 CA ARG A 24 -6.752 -2.212 9.410 1.00 0.00 C ATOM 318 C ARG A 24 -6.324 -1.674 10.777 1.00 0.00 C ATOM 319 O ARG A 24 -7.166 -1.331 11.605 1.00 0.00 O ATOM 320 CB ARG A 24 -6.892 -3.733 9.490 1.00 0.00 C ATOM 321 CG ARG A 24 -5.805 -4.339 10.381 1.00 0.00 C ATOM 322 CD ARG A 24 -5.926 -5.863 10.435 1.00 0.00 C ATOM 323 NE ARG A 24 -7.098 -6.250 11.250 1.00 0.00 N ATOM 324 CZ ARG A 24 -7.653 -7.481 11.241 1.00 0.00 C ATOM 325 NH1 ARG A 24 -7.146 -8.456 10.458 1.00 0.00 N ATOM 326 NH2 ARG A 24 -8.700 -7.716 12.011 1.00 0.00 N ATOM 0 H ARG A 24 -5.329 -2.609 7.923 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.715 -1.784 9.132 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.875 -3.991 9.884 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.827 -4.161 8.490 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.822 -4.062 10.000 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.884 -3.929 11.388 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.026 -6.264 9.426 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.019 -6.293 10.860 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.513 -5.543 11.857 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.337 -8.266 9.866 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.572 -9.383 10.458 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.077 -6.973 12.600 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.132 -8.640 12.017 1.00 0.00 H new ATOM 336 N GLN A 25 -5.014 -1.617 10.971 1.00 0.00 N ATOM 337 CA GLN A 25 -4.463 -1.127 12.223 1.00 0.00 C ATOM 338 C GLN A 25 -5.209 0.130 12.675 1.00 0.00 C ATOM 339 O GLN A 25 -5.897 0.115 13.694 1.00 0.00 O ATOM 340 CB GLN A 25 -2.963 -0.857 12.094 1.00 0.00 C ATOM 341 CG GLN A 25 -2.222 -1.257 13.371 1.00 0.00 C ATOM 342 CD GLN A 25 -1.435 -2.554 13.166 1.00 0.00 C ATOM 343 OE1 GLN A 25 -1.914 -3.515 12.587 1.00 0.00 O ATOM 344 NE2 GLN A 25 -0.205 -2.526 13.672 1.00 0.00 N ATOM 0 H GLN A 25 -4.318 -1.902 10.282 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.596 -1.898 12.982 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.561 -1.413 11.247 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.797 0.201 11.889 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.542 -0.458 13.667 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.936 -1.385 14.185 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.133 -1.688 14.145 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.400 -3.343 13.587 1.00 0.00 H new ATOM 351 N PHE A 26 -5.049 1.188 11.893 1.00 0.00 N ATOM 352 CA PHE A 26 -5.698 2.451 12.200 1.00 0.00 C ATOM 353 C PHE A 26 -6.768 2.784 11.159 1.00 0.00 C ATOM 354 O PHE A 26 -7.899 3.119 11.510 1.00 0.00 O ATOM 355 CB PHE A 26 -4.615 3.531 12.166 1.00 0.00 C ATOM 356 CG PHE A 26 -3.323 3.140 12.887 1.00 0.00 C ATOM 357 CD1 PHE A 26 -2.336 2.493 12.212 1.00 0.00 C ATOM 358 CD2 PHE A 26 -3.163 3.441 14.204 1.00 0.00 C ATOM 359 CE1 PHE A 26 -1.138 2.131 12.881 1.00 0.00 C ATOM 360 CE2 PHE A 26 -1.963 3.079 14.873 1.00 0.00 C ATOM 361 CZ PHE A 26 -0.977 2.431 14.198 1.00 0.00 C ATOM 0 H PHE A 26 -4.479 1.196 11.047 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.183 2.393 13.174 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.383 3.765 11.127 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.010 4.441 12.617 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.464 2.254 11.166 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.947 3.955 14.740 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.354 1.617 12.344 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.834 3.319 15.918 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.066 2.154 14.707 1.00 0.00 H new ATOM 370 N GLY A 27 -6.373 2.682 9.899 1.00 0.00 N ATOM 371 CA GLY A 27 -7.284 2.969 8.803 1.00 0.00 C ATOM 372 C GLY A 27 -6.523 3.466 7.573 1.00 0.00 C ATOM 373 O GLY A 27 -5.711 4.384 7.670 1.00 0.00 O ATOM 0 H GLY A 27 -5.434 2.405 9.612 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.847 2.071 8.548 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.009 3.721 9.115 1.00 0.00 H new ATOM 377 N GLN A 28 -6.813 2.838 6.443 1.00 0.00 N ATOM 378 CA GLN A 28 -6.167 3.204 5.195 1.00 0.00 C ATOM 379 C GLN A 28 -6.399 4.686 4.891 1.00 0.00 C ATOM 380 O GLN A 28 -5.542 5.346 4.307 1.00 0.00 O ATOM 381 CB GLN A 28 -6.657 2.325 4.043 1.00 0.00 C ATOM 382 CG GLN A 28 -8.172 2.119 4.118 1.00 0.00 C ATOM 383 CD GLN A 28 -8.836 2.448 2.779 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.213 2.443 1.730 1.00 0.00 O ATOM 385 NE2 GLN A 28 -10.132 2.732 2.873 1.00 0.00 N ATOM 0 H GLN A 28 -7.488 2.077 6.366 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.095 3.038 5.303 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.396 2.787 3.091 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.153 1.359 4.077 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.389 1.087 4.392 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.591 2.751 4.901 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.592 2.718 3.783 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.665 2.964 2.035 1.00 0.00 H new ATOM 392 N GLN A 29 -7.566 5.164 5.302 1.00 0.00 N ATOM 393 CA GLN A 29 -7.923 6.556 5.081 1.00 0.00 C ATOM 394 C GLN A 29 -6.706 7.456 5.294 1.00 0.00 C ATOM 395 O GLN A 29 -6.460 8.370 4.508 1.00 0.00 O ATOM 396 CB GLN A 29 -9.081 6.975 5.989 1.00 0.00 C ATOM 397 CG GLN A 29 -10.402 6.999 5.217 1.00 0.00 C ATOM 398 CD GLN A 29 -10.741 5.612 4.667 1.00 0.00 C ATOM 399 OE1 GLN A 29 -10.678 4.609 5.359 1.00 0.00 O ATOM 400 NE2 GLN A 29 -11.104 5.611 3.388 1.00 0.00 N ATOM 0 H GLN A 29 -8.275 4.613 5.786 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.255 6.667 4.049 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.159 6.284 6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.882 7.962 6.407 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.204 7.340 5.872 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.335 7.713 4.396 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.136 6.487 2.866 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.351 4.734 2.929 1.00 0.00 H new ATOM 407 N ASP A 30 -5.975 7.168 6.361 1.00 0.00 N ATOM 408 CA ASP A 30 -4.788 7.940 6.687 1.00 0.00 C ATOM 409 C ASP A 30 -3.562 7.273 6.062 1.00 0.00 C ATOM 410 O ASP A 30 -2.757 6.662 6.764 1.00 0.00 O ATOM 411 CB ASP A 30 -4.572 8.005 8.201 1.00 0.00 C ATOM 412 CG ASP A 30 -5.402 9.064 8.928 1.00 0.00 C ATOM 413 OD1 ASP A 30 -5.594 10.181 8.427 1.00 0.00 O ATOM 414 OD2 ASP A 30 -5.868 8.698 10.075 1.00 0.00 O ATOM 0 H ASP A 30 -6.182 6.410 7.011 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.925 8.949 6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.802 7.029 8.628 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.517 8.197 8.394 1.00 0.00 H new ATOM 419 N TRP A 31 -3.457 7.413 4.749 1.00 0.00 N ATOM 420 CA TRP A 31 -2.343 6.831 4.021 1.00 0.00 C ATOM 421 C TRP A 31 -1.081 7.617 4.380 1.00 0.00 C ATOM 422 O TRP A 31 -0.038 7.029 4.663 1.00 0.00 O ATOM 423 CB TRP A 31 -2.623 6.807 2.517 1.00 0.00 C ATOM 424 CG TRP A 31 -3.736 5.840 2.106 1.00 0.00 C ATOM 425 CD1 TRP A 31 -5.034 6.111 1.915 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.596 4.428 1.844 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.738 4.981 1.549 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.835 3.925 1.505 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.458 3.602 1.892 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -5.056 2.580 1.186 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.696 2.260 1.571 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.937 1.739 1.228 1.00 0.00 C ATOM 0 H TRP A 31 -4.126 7.921 4.170 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.198 5.789 4.307 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.891 7.812 2.192 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.707 6.535 1.992 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.474 7.090 2.033 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.737 4.930 1.348 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.479 3.974 2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.036 2.211 0.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.855 1.582 1.592 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.039 0.689 0.995 1.00 0.00 H new ATOM 442 N LYS A 32 -1.217 8.934 4.359 1.00 0.00 N ATOM 443 CA LYS A 32 -0.101 9.807 4.680 1.00 0.00 C ATOM 444 C LYS A 32 0.692 9.208 5.843 1.00 0.00 C ATOM 445 O LYS A 32 1.918 9.128 5.786 1.00 0.00 O ATOM 446 CB LYS A 32 -0.593 11.233 4.941 1.00 0.00 C ATOM 447 CG LYS A 32 -0.830 11.981 3.628 1.00 0.00 C ATOM 448 CD LYS A 32 -2.240 12.574 3.581 1.00 0.00 C ATOM 449 CE LYS A 32 -2.205 14.034 3.128 1.00 0.00 C ATOM 450 NZ LYS A 32 -3.574 14.524 2.849 1.00 0.00 N ATOM 0 H LYS A 32 -2.084 9.418 4.125 1.00 0.00 H new ATOM 0 HA LYS A 32 0.581 9.880 3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.517 11.203 5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.141 11.770 5.542 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.093 12.777 3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.689 11.301 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.860 11.993 2.899 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.700 12.506 4.567 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.743 14.649 3.900 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.589 14.129 2.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.532 15.517 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.002 13.948 2.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.151 14.452 3.711 1.00 0.00 H new ATOM 459 N PHE A 33 -0.040 8.803 6.870 1.00 0.00 N ATOM 460 CA PHE A 33 0.579 8.213 8.045 1.00 0.00 C ATOM 461 C PHE A 33 1.172 6.840 7.721 1.00 0.00 C ATOM 462 O PHE A 33 2.353 6.596 7.963 1.00 0.00 O ATOM 463 CB PHE A 33 -0.520 8.046 9.095 1.00 0.00 C ATOM 464 CG PHE A 33 -0.105 7.204 10.303 1.00 0.00 C ATOM 465 CD1 PHE A 33 1.110 7.398 10.881 1.00 0.00 C ATOM 466 CD2 PHE A 33 -0.951 6.262 10.798 1.00 0.00 C ATOM 467 CE1 PHE A 33 1.496 6.617 12.002 1.00 0.00 C ATOM 468 CE2 PHE A 33 -0.566 5.481 11.920 1.00 0.00 C ATOM 469 CZ PHE A 33 0.650 5.675 12.498 1.00 0.00 C ATOM 0 H PHE A 33 -1.057 8.872 6.913 1.00 0.00 H new ATOM 0 HA PHE A 33 1.386 8.853 8.401 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.830 9.032 9.442 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.389 7.586 8.626 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.782 8.146 10.487 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.916 6.108 10.338 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.461 6.771 12.461 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.238 4.733 12.314 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.944 5.081 13.351 1.00 0.00 H new ATOM 478 N LEU A 34 0.324 5.978 7.178 1.00 0.00 N ATOM 479 CA LEU A 34 0.748 4.636 6.818 1.00 0.00 C ATOM 480 C LEU A 34 2.124 4.702 6.152 1.00 0.00 C ATOM 481 O LEU A 34 3.098 4.163 6.676 1.00 0.00 O ATOM 482 CB LEU A 34 -0.318 3.949 5.962 1.00 0.00 C ATOM 483 CG LEU A 34 -1.673 3.720 6.633 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.747 3.380 5.598 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.571 2.653 7.726 1.00 0.00 C ATOM 0 H LEU A 34 -0.655 6.184 6.979 1.00 0.00 H new ATOM 0 HA LEU A 34 0.855 4.018 7.709 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.476 4.547 5.065 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.072 2.984 5.637 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.975 4.649 7.117 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.701 3.222 6.102 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.843 4.203 4.889 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.464 2.473 5.064 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.548 2.510 8.187 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.236 1.713 7.287 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.856 2.975 8.483 1.00 0.00 H new ATOM 496 N ALA A 35 2.160 5.367 5.006 1.00 0.00 N ATOM 497 CA ALA A 35 3.401 5.510 4.264 1.00 0.00 C ATOM 498 C ALA A 35 4.520 5.921 5.222 1.00 0.00 C ATOM 499 O ALA A 35 5.638 5.417 5.129 1.00 0.00 O ATOM 500 CB ALA A 35 3.203 6.519 3.130 1.00 0.00 C ATOM 0 H ALA A 35 1.350 5.812 4.574 1.00 0.00 H new ATOM 0 HA ALA A 35 3.689 4.561 3.811 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.133 6.627 2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.418 6.165 2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.916 7.484 3.548 1.00 0.00 H new ATOM 506 N SER A 36 4.180 6.833 6.122 1.00 0.00 N ATOM 507 CA SER A 36 5.142 7.317 7.097 1.00 0.00 C ATOM 508 C SER A 36 5.700 6.146 7.909 1.00 0.00 C ATOM 509 O SER A 36 6.869 6.150 8.288 1.00 0.00 O ATOM 510 CB SER A 36 4.509 8.355 8.027 1.00 0.00 C ATOM 511 OG SER A 36 5.221 9.589 8.012 1.00 0.00 O ATOM 0 H SER A 36 3.252 7.249 6.196 1.00 0.00 H new ATOM 0 HA SER A 36 5.959 7.800 6.561 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.476 8.529 7.727 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.484 7.963 9.044 1.00 0.00 H new ATOM 0 HG SER A 36 4.785 10.226 8.616 1.00 0.00 H new ATOM 516 N HIS A 37 4.835 5.171 8.151 1.00 0.00 N ATOM 517 CA HIS A 37 5.226 3.997 8.912 1.00 0.00 C ATOM 518 C HIS A 37 6.312 3.232 8.152 1.00 0.00 C ATOM 519 O HIS A 37 7.220 2.668 8.760 1.00 0.00 O ATOM 520 CB HIS A 37 4.008 3.130 9.237 1.00 0.00 C ATOM 521 CG HIS A 37 3.793 2.901 10.714 1.00 0.00 C ATOM 522 ND1 HIS A 37 4.447 1.910 11.422 1.00 0.00 N ATOM 523 CD2 HIS A 37 2.992 3.549 11.607 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.049 1.965 12.685 1.00 0.00 C ATOM 525 NE2 HIS A 37 3.146 2.981 12.797 1.00 0.00 N ATOM 0 H HIS A 37 3.866 5.171 7.833 1.00 0.00 H new ATOM 0 HA HIS A 37 5.647 4.303 9.869 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.118 3.601 8.820 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.120 2.165 8.743 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.343 4.383 11.384 1.00 0.00 H new ATOM 0 HE1 HIS A 37 4.381 1.319 13.484 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.668 3.259 13.654 1.00 0.00 H new ATOM 532 N PHE A 38 6.183 3.239 6.833 1.00 0.00 N ATOM 533 CA PHE A 38 7.142 2.553 5.984 1.00 0.00 C ATOM 534 C PHE A 38 8.420 3.379 5.822 1.00 0.00 C ATOM 535 O PHE A 38 8.437 4.569 6.129 1.00 0.00 O ATOM 536 CB PHE A 38 6.483 2.381 4.614 1.00 0.00 C ATOM 537 CG PHE A 38 5.616 1.125 4.494 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.191 -0.072 4.204 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.271 1.209 4.677 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.386 -1.237 4.093 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.466 0.044 4.566 1.00 0.00 C ATOM 542 CZ PHE A 38 4.040 -1.154 4.276 1.00 0.00 C ATOM 0 H PHE A 38 5.429 3.709 6.332 1.00 0.00 H new ATOM 0 HA PHE A 38 7.414 1.595 6.428 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.868 3.256 4.406 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.260 2.348 3.850 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.259 -0.137 4.058 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.815 2.161 4.907 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.842 -2.189 3.863 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.398 0.110 4.712 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.428 -2.040 4.191 1.00 0.00 H new ATOM 551 N PRO A 39 9.488 2.695 5.328 1.00 0.00 N ATOM 552 CA PRO A 39 10.766 3.353 5.122 1.00 0.00 C ATOM 553 C PRO A 39 10.727 4.253 3.886 1.00 0.00 C ATOM 554 O PRO A 39 10.405 5.437 3.985 1.00 0.00 O ATOM 555 CB PRO A 39 11.775 2.222 5.001 1.00 0.00 C ATOM 556 CG PRO A 39 10.967 0.975 4.679 1.00 0.00 C ATOM 557 CD PRO A 39 9.504 1.285 4.955 1.00 0.00 C ATOM 0 HA PRO A 39 11.032 4.021 5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.502 2.430 4.216 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.334 2.096 5.928 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.107 0.688 3.637 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.301 0.135 5.288 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.887 1.101 4.075 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.111 0.659 5.756 1.00 0.00 H new ATOM 562 N ASN A 40 11.059 3.660 2.749 1.00 0.00 N ATOM 563 CA ASN A 40 11.066 4.394 1.495 1.00 0.00 C ATOM 564 C ASN A 40 9.735 4.172 0.773 1.00 0.00 C ATOM 565 O ASN A 40 9.669 3.417 -0.196 1.00 0.00 O ATOM 566 CB ASN A 40 12.189 3.906 0.577 1.00 0.00 C ATOM 567 CG ASN A 40 13.475 4.700 0.815 1.00 0.00 C ATOM 568 OD1 ASN A 40 13.514 5.655 1.574 1.00 0.00 O ATOM 569 ND2 ASN A 40 14.521 4.255 0.126 1.00 0.00 N ATOM 0 H ASN A 40 11.325 2.679 2.670 1.00 0.00 H new ATOM 0 HA ASN A 40 11.219 5.449 1.722 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.374 2.846 0.754 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.882 4.007 -0.464 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.425 4.718 0.215 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.419 3.450 -0.492 1.00 0.00 H new ATOM 575 N ARG A 41 8.708 4.844 1.271 1.00 0.00 N ATOM 576 CA ARG A 41 7.383 4.731 0.686 1.00 0.00 C ATOM 577 C ARG A 41 6.626 6.053 0.825 1.00 0.00 C ATOM 578 O ARG A 41 7.076 6.959 1.525 1.00 0.00 O ATOM 579 CB ARG A 41 6.578 3.617 1.358 1.00 0.00 C ATOM 580 CG ARG A 41 7.361 2.302 1.367 1.00 0.00 C ATOM 581 CD ARG A 41 7.496 1.736 -0.049 1.00 0.00 C ATOM 582 NE ARG A 41 8.807 1.067 -0.202 1.00 0.00 N ATOM 583 CZ ARG A 41 9.445 0.913 -1.382 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.897 1.383 -2.523 1.00 0.00 N ATOM 585 NH2 ARG A 41 10.613 0.299 -1.403 1.00 0.00 N ATOM 0 H ARG A 41 8.767 5.470 2.074 1.00 0.00 H new ATOM 0 HA ARG A 41 7.506 4.489 -0.370 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.334 3.906 2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.633 3.478 0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.351 2.467 1.793 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.856 1.578 2.006 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.691 1.027 -0.245 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.400 2.538 -0.781 1.00 0.00 H new ATOM 0 HE ARG A 41 9.257 0.699 0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.995 1.858 -2.497 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.385 1.263 -3.410 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.021 -0.051 -0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.108 0.175 -2.286 1.00 0.00 H new ATOM 595 N THR A 42 5.490 6.122 0.146 1.00 0.00 N ATOM 596 CA THR A 42 4.667 7.318 0.185 1.00 0.00 C ATOM 597 C THR A 42 3.184 6.946 0.147 1.00 0.00 C ATOM 598 O THR A 42 2.831 5.822 -0.209 1.00 0.00 O ATOM 599 CB THR A 42 5.096 8.225 -0.970 1.00 0.00 C ATOM 600 OG1 THR A 42 4.604 7.562 -2.133 1.00 0.00 O ATOM 601 CG2 THR A 42 6.613 8.245 -1.167 1.00 0.00 C ATOM 0 H THR A 42 5.121 5.369 -0.434 1.00 0.00 H new ATOM 0 HA THR A 42 4.809 7.865 1.117 1.00 0.00 H new ATOM 0 HB THR A 42 4.741 9.239 -0.786 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.837 8.083 -2.930 1.00 0.00 H new ATOM 0 HG21 THR A 42 6.863 8.904 -1.999 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.093 8.609 -0.259 1.00 0.00 H new ATOM 0 HG23 THR A 42 6.965 7.237 -1.384 1.00 0.00 H new ATOM 609 N ASP A 43 2.354 7.911 0.517 1.00 0.00 N ATOM 610 CA ASP A 43 0.917 7.698 0.530 1.00 0.00 C ATOM 611 C ASP A 43 0.461 7.245 -0.859 1.00 0.00 C ATOM 612 O ASP A 43 -0.447 6.423 -0.979 1.00 0.00 O ATOM 613 CB ASP A 43 0.173 8.990 0.875 1.00 0.00 C ATOM 614 CG ASP A 43 0.797 10.267 0.308 1.00 0.00 C ATOM 615 OD1 ASP A 43 1.986 10.546 0.522 1.00 0.00 O ATOM 616 OD2 ASP A 43 -0.002 11.000 -0.390 1.00 0.00 O ATOM 0 H ASP A 43 2.650 8.842 0.810 1.00 0.00 H new ATOM 0 HA ASP A 43 0.694 6.941 1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.851 8.911 0.509 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.118 9.081 1.960 1.00 0.00 H new ATOM 621 N GLN A 44 1.110 7.801 -1.870 1.00 0.00 N ATOM 622 CA GLN A 44 0.783 7.464 -3.245 1.00 0.00 C ATOM 623 C GLN A 44 1.159 6.010 -3.540 1.00 0.00 C ATOM 624 O GLN A 44 0.322 5.227 -3.986 1.00 0.00 O ATOM 625 CB GLN A 44 1.471 8.418 -4.223 1.00 0.00 C ATOM 626 CG GLN A 44 0.451 9.098 -5.137 1.00 0.00 C ATOM 627 CD GLN A 44 0.477 8.486 -6.539 1.00 0.00 C ATOM 628 OE1 GLN A 44 0.610 7.286 -6.718 1.00 0.00 O ATOM 629 NE2 GLN A 44 0.344 9.375 -7.520 1.00 0.00 N ATOM 0 H GLN A 44 1.861 8.483 -1.765 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.293 7.574 -3.379 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.028 9.173 -3.668 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.194 7.868 -4.825 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.547 8.998 -4.711 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.666 10.165 -5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.236 10.365 -7.300 1.00 0.00 H new ATOM 0 HE22 GLN A 44 0.350 9.066 -8.492 1.00 0.00 H new ATOM 636 N GLN A 45 2.419 5.695 -3.278 1.00 0.00 N ATOM 637 CA GLN A 45 2.916 4.349 -3.511 1.00 0.00 C ATOM 638 C GLN A 45 2.056 3.329 -2.762 1.00 0.00 C ATOM 639 O GLN A 45 1.666 2.308 -3.326 1.00 0.00 O ATOM 640 CB GLN A 45 4.387 4.230 -3.104 1.00 0.00 C ATOM 641 CG GLN A 45 5.279 5.063 -4.026 1.00 0.00 C ATOM 642 CD GLN A 45 5.924 4.188 -5.103 1.00 0.00 C ATOM 643 OE1 GLN A 45 6.380 3.084 -4.851 1.00 0.00 O ATOM 644 NE2 GLN A 45 5.935 4.739 -6.313 1.00 0.00 N ATOM 0 H GLN A 45 3.110 6.347 -2.907 1.00 0.00 H new ATOM 0 HA GLN A 45 2.850 4.137 -4.578 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.511 4.563 -2.074 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.695 3.185 -3.141 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.688 5.849 -4.497 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.055 5.555 -3.440 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.536 5.667 -6.454 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.342 4.234 -7.100 1.00 0.00 H new ATOM 651 N CYS A 46 1.786 3.641 -1.503 1.00 0.00 N ATOM 652 CA CYS A 46 0.979 2.763 -0.672 1.00 0.00 C ATOM 653 C CYS A 46 -0.414 2.658 -1.294 1.00 0.00 C ATOM 654 O CYS A 46 -0.787 1.609 -1.815 1.00 0.00 O ATOM 655 CB CYS A 46 0.921 3.253 0.777 1.00 0.00 C ATOM 656 SG CYS A 46 2.367 2.627 1.708 1.00 0.00 S ATOM 0 H CYS A 46 2.111 4.489 -1.038 1.00 0.00 H new ATOM 0 HA CYS A 46 1.434 1.773 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.907 4.343 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.001 2.912 1.248 1.00 0.00 H new ATOM 0 HG CYS A 46 2.309 3.050 2.936 1.00 0.00 H new ATOM 661 N GLN A 47 -1.146 3.760 -1.220 1.00 0.00 N ATOM 662 CA GLN A 47 -2.490 3.806 -1.770 1.00 0.00 C ATOM 663 C GLN A 47 -2.523 3.136 -3.145 1.00 0.00 C ATOM 664 O GLN A 47 -3.393 2.310 -3.416 1.00 0.00 O ATOM 665 CB GLN A 47 -3.002 5.245 -1.850 1.00 0.00 C ATOM 666 CG GLN A 47 -4.520 5.277 -2.038 1.00 0.00 C ATOM 667 CD GLN A 47 -5.182 6.187 -1.002 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.558 7.049 -0.405 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.479 5.949 -0.822 1.00 0.00 N ATOM 0 H GLN A 47 -0.833 4.629 -0.787 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.153 3.256 -1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.733 5.782 -0.940 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.518 5.761 -2.679 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.758 5.629 -3.042 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.922 4.268 -1.950 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.941 5.212 -1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.011 6.504 -0.152 1.00 0.00 H new ATOM 676 N TYR A 48 -1.564 3.515 -3.977 1.00 0.00 N ATOM 677 CA TYR A 48 -1.473 2.962 -5.317 1.00 0.00 C ATOM 678 C TYR A 48 -1.274 1.445 -5.271 1.00 0.00 C ATOM 679 O TYR A 48 -2.120 0.691 -5.746 1.00 0.00 O ATOM 680 CB TYR A 48 -0.242 3.606 -5.956 1.00 0.00 C ATOM 681 CG TYR A 48 0.100 3.056 -7.343 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.808 1.876 -7.462 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.299 3.738 -8.473 1.00 0.00 C ATOM 684 CE1 TYR A 48 1.129 1.358 -8.766 1.00 0.00 C ATOM 685 CE2 TYR A 48 0.022 3.220 -9.778 1.00 0.00 C ATOM 686 CZ TYR A 48 0.720 2.056 -9.860 1.00 0.00 C ATOM 687 OH TYR A 48 1.023 1.566 -11.092 1.00 0.00 O ATOM 0 H TYR A 48 -0.843 4.199 -3.748 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.387 3.160 -5.877 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.406 4.681 -6.033 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.614 3.461 -5.298 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.121 1.342 -6.577 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.852 4.661 -8.380 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.682 0.436 -8.874 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.285 3.744 -10.671 1.00 0.00 H new ATOM 0 HH TYR A 48 0.667 2.167 -11.780 1.00 0.00 H new ATOM 696 N ARG A 49 -0.150 1.045 -4.694 1.00 0.00 N ATOM 697 CA ARG A 49 0.170 -0.368 -4.580 1.00 0.00 C ATOM 698 C ARG A 49 -1.024 -1.139 -4.015 1.00 0.00 C ATOM 699 O ARG A 49 -1.193 -2.324 -4.298 1.00 0.00 O ATOM 700 CB ARG A 49 1.384 -0.585 -3.675 1.00 0.00 C ATOM 701 CG ARG A 49 1.638 -2.077 -3.448 1.00 0.00 C ATOM 702 CD ARG A 49 2.302 -2.712 -4.672 1.00 0.00 C ATOM 703 NE ARG A 49 2.056 -4.171 -4.680 1.00 0.00 N ATOM 704 CZ ARG A 49 2.753 -5.053 -5.431 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.745 -4.627 -6.242 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.448 -6.335 -5.359 1.00 0.00 N ATOM 0 H ARG A 49 0.550 1.674 -4.301 1.00 0.00 H new ATOM 0 HA ARG A 49 0.404 -0.737 -5.578 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.265 -0.127 -4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.222 -0.090 -2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.274 -2.212 -2.573 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.695 -2.582 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.908 -2.263 -5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.374 -2.516 -4.658 1.00 0.00 H new ATOM 0 HE ARG A 49 1.314 -4.534 -4.081 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.973 -3.634 -6.291 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.267 -5.298 -6.806 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.697 -6.647 -4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.964 -7.014 -5.919 1.00 0.00 H new ATOM 716 N TRP A 50 -1.822 -0.435 -3.224 1.00 0.00 N ATOM 717 CA TRP A 50 -2.996 -1.039 -2.617 1.00 0.00 C ATOM 718 C TRP A 50 -4.110 -1.068 -3.665 1.00 0.00 C ATOM 719 O TRP A 50 -4.579 -2.139 -4.049 1.00 0.00 O ATOM 720 CB TRP A 50 -3.395 -0.297 -1.340 1.00 0.00 C ATOM 721 CG TRP A 50 -4.842 -0.542 -0.905 1.00 0.00 C ATOM 722 CD1 TRP A 50 -5.964 -0.101 -1.488 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.277 -1.308 0.238 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.088 -0.525 -0.808 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.656 -1.282 0.275 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.530 -1.999 1.208 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.409 -1.930 1.262 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.298 -2.641 2.188 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.686 -2.626 2.239 1.00 0.00 C ATOM 0 H TRP A 50 -1.678 0.547 -2.990 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.786 -2.062 -2.306 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.728 -0.599 -0.533 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.248 0.772 -1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -5.987 0.510 -2.378 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.056 -0.321 -1.055 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.451 -2.032 1.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.488 -1.895 1.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.774 -3.186 2.959 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.205 -3.149 3.029 1.00 0.00 H new ATOM 739 N LEU A 51 -4.500 0.122 -4.100 1.00 0.00 N ATOM 740 CA LEU A 51 -5.549 0.247 -5.097 1.00 0.00 C ATOM 741 C LEU A 51 -5.113 -0.459 -6.382 1.00 0.00 C ATOM 742 O LEU A 51 -5.905 -0.612 -7.311 1.00 0.00 O ATOM 743 CB LEU A 51 -5.924 1.716 -5.299 1.00 0.00 C ATOM 744 CG LEU A 51 -6.844 2.326 -4.239 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.108 3.804 -4.528 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.142 1.526 -4.113 1.00 0.00 C ATOM 0 H LEU A 51 -4.108 1.008 -3.780 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.459 -0.246 -4.756 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.006 2.303 -5.336 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.406 1.817 -6.271 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.338 2.272 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.764 4.213 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.164 4.349 -4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.584 3.905 -5.503 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.777 1.981 -3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.664 1.526 -5.070 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.911 0.500 -3.826 1.00 0.00 H new ATOM 757 N ARG A 52 -3.854 -0.872 -6.395 1.00 0.00 N ATOM 758 CA ARG A 52 -3.303 -1.558 -7.551 1.00 0.00 C ATOM 759 C ARG A 52 -3.172 -3.055 -7.267 1.00 0.00 C ATOM 760 O ARG A 52 -3.573 -3.883 -8.084 1.00 0.00 O ATOM 761 CB ARG A 52 -1.929 -0.994 -7.922 1.00 0.00 C ATOM 762 CG ARG A 52 -2.062 0.368 -8.606 1.00 0.00 C ATOM 763 CD ARG A 52 -3.092 0.317 -9.736 1.00 0.00 C ATOM 764 NE ARG A 52 -2.950 -0.947 -10.494 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.944 -1.519 -11.204 1.00 0.00 C ATOM 766 NH1 ARG A 52 -5.165 -0.944 -11.261 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.706 -2.650 -11.844 1.00 0.00 N ATOM 0 H ARG A 52 -3.200 -0.745 -5.623 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.986 -1.402 -8.386 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.318 -0.896 -7.025 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.413 -1.689 -8.585 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.358 1.119 -7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.095 0.675 -9.004 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.099 0.393 -9.325 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.955 1.168 -10.403 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.044 -1.415 -10.478 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.341 -0.070 -10.765 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.911 -1.383 -11.800 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.781 -3.078 -11.797 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.447 -3.095 -12.385 1.00 0.00 H new ATOM 777 N VAL A 53 -2.610 -3.358 -6.106 1.00 0.00 N ATOM 778 CA VAL A 53 -2.422 -4.742 -5.704 1.00 0.00 C ATOM 779 C VAL A 53 -3.381 -5.070 -4.558 1.00 0.00 C ATOM 780 O VAL A 53 -4.251 -5.928 -4.700 1.00 0.00 O ATOM 781 CB VAL A 53 -0.954 -4.988 -5.345 1.00 0.00 C ATOM 782 CG1 VAL A 53 -0.721 -6.451 -4.967 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.032 -4.562 -6.488 1.00 0.00 C ATOM 0 H VAL A 53 -2.279 -2.669 -5.431 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.658 -5.415 -6.528 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.713 -4.376 -4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.329 -6.599 -4.716 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.339 -6.707 -4.106 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.987 -7.091 -5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.005 -4.747 -6.207 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.274 -5.135 -7.383 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.169 -3.500 -6.689 1.00 0.00 H new ATOM 793 N LEU A 54 -3.189 -4.372 -3.449 1.00 0.00 N ATOM 794 CA LEU A 54 -4.027 -4.578 -2.280 1.00 0.00 C ATOM 795 C LEU A 54 -5.381 -3.902 -2.501 1.00 0.00 C ATOM 796 O LEU A 54 -5.693 -2.904 -1.854 1.00 0.00 O ATOM 797 CB LEU A 54 -3.305 -4.110 -1.015 1.00 0.00 C ATOM 798 CG LEU A 54 -1.783 -4.272 -1.010 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.191 -3.864 0.340 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.383 -5.696 -1.405 1.00 0.00 C ATOM 0 H LEU A 54 -2.465 -3.663 -3.335 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.222 -5.640 -2.134 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.539 -3.057 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.711 -4.658 -0.165 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.366 -3.600 -1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.108 -3.989 0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.431 -2.820 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.611 -4.492 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.297 -5.785 -1.394 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.813 -6.404 -0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.755 -5.914 -2.406 1.00 0.00 H new ATOM 811 N SER A 55 -6.148 -4.473 -3.418 1.00 0.00 N ATOM 812 CA SER A 55 -7.462 -3.938 -3.734 1.00 0.00 C ATOM 813 C SER A 55 -8.236 -4.930 -4.603 1.00 0.00 C ATOM 814 O SER A 55 -8.348 -4.743 -5.815 1.00 0.00 O ATOM 815 CB SER A 55 -7.350 -2.585 -4.440 1.00 0.00 C ATOM 816 OG SER A 55 -8.505 -2.297 -5.225 1.00 0.00 O ATOM 0 H SER A 55 -5.885 -5.301 -3.952 1.00 0.00 H new ATOM 0 HA SER A 55 -8.003 -3.786 -2.800 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.210 -1.799 -3.698 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.467 -2.581 -5.079 1.00 0.00 H new ATOM 0 HG SER A 55 -8.577 -2.950 -5.952 1.00 0.00 H new