USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 264 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.0343 X(o=-0.034,f=0) USER MOD Set 2.1: A 7 GLN : amide:sc= 0.881 K(o=2.2,f=-3) USER MOD Set 2.2: A 11 SER OG : rot -150:sc= 1.33 USER MOD Single : A 12 HIS : no HD1:sc=-0.00318 X(o=-0.0032,f=-0.37) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc=-0.00663 X(o=-0.0066,f=-0.0035) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc=-0.00497 (180deg=-0.00497) USER MOD Single : A 30 THR OG1 : rot -116:sc= 1.37 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN :FLIP amide:sc= -0.215 F(o=-2.2,f=-0.22) USER MOD Single : A 37 GLN : amide:sc= -0.622 K(o=-0.62,f=-1.9) USER MOD Single : A 38 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.314) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -4.685 4.926 -4.528 1.00 0.00 N ATOM 112 CA GLN A 7 -5.676 5.274 -3.517 1.00 0.00 C ATOM 113 C GLN A 7 -5.523 4.396 -2.279 1.00 0.00 C ATOM 114 O GLN A 7 -4.647 3.533 -2.222 1.00 0.00 O ATOM 115 CB GLN A 7 -7.088 5.131 -4.089 1.00 0.00 C ATOM 116 CG GLN A 7 -7.653 6.428 -4.645 1.00 0.00 C ATOM 117 CD GLN A 7 -9.169 6.433 -4.683 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.827 5.998 -3.739 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.731 6.930 -5.778 1.00 0.00 N ATOM 0 HA GLN A 7 -5.513 6.311 -3.225 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.077 4.381 -4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.752 4.761 -3.308 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.305 7.262 -4.036 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.267 6.586 -5.652 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.147 7.280 -6.537 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.747 6.962 -5.860 1.00 0.00 H new ATOM 128 N ALA A 8 -6.382 4.622 -1.290 1.00 0.00 N ATOM 129 CA ALA A 8 -6.342 3.852 -0.053 1.00 0.00 C ATOM 130 C ALA A 8 -6.985 2.481 -0.239 1.00 0.00 C ATOM 131 O ALA A 8 -7.955 2.334 -0.981 1.00 0.00 O ATOM 132 CB ALA A 8 -7.038 4.615 1.064 1.00 0.00 C ATOM 0 H ALA A 8 -7.114 5.332 -1.322 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.297 3.701 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.001 4.029 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.535 5.569 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.077 4.794 0.789 1.00 0.00 H new ATOM 138 N CYS A 9 -6.436 1.481 0.442 1.00 0.00 N ATOM 139 CA CYS A 9 -6.955 0.120 0.354 1.00 0.00 C ATOM 140 C CYS A 9 -8.374 0.041 0.904 1.00 0.00 C ATOM 141 O CYS A 9 -9.167 -0.800 0.484 1.00 0.00 O ATOM 142 CB CYS A 9 -6.050 -0.844 1.120 1.00 0.00 C ATOM 143 SG CYS A 9 -6.261 -2.590 0.650 1.00 0.00 S ATOM 0 H CYS A 9 -5.632 1.587 1.061 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.974 -0.165 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.011 -0.558 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.246 -0.740 2.187 1.00 0.00 H new ATOM 148 N TRP A 10 -8.688 0.924 1.845 1.00 0.00 N ATOM 149 CA TRP A 10 -10.018 0.954 2.450 1.00 0.00 C ATOM 150 C TRP A 10 -10.986 1.738 1.569 1.00 0.00 C ATOM 151 O TRP A 10 -12.166 1.401 1.473 1.00 0.00 O ATOM 152 CB TRP A 10 -9.989 1.567 3.861 1.00 0.00 C ATOM 153 CG TRP A 10 -8.692 2.214 4.233 1.00 0.00 C ATOM 154 CD1 TRP A 10 -7.509 1.604 4.540 1.00 0.00 C ATOM 155 CD2 TRP A 10 -8.462 3.612 4.339 1.00 0.00 C ATOM 156 NE1 TRP A 10 -6.554 2.553 4.827 1.00 0.00 N ATOM 157 CE2 TRP A 10 -7.120 3.797 4.710 1.00 0.00 C ATOM 158 CE3 TRP A 10 -9.273 4.721 4.150 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -6.570 5.064 4.896 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.735 5.981 4.333 1.00 0.00 C ATOM 161 CH2 TRP A 10 -7.392 6.143 4.703 1.00 0.00 C ATOM 0 H TRP A 10 -8.043 1.627 2.206 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.359 -0.078 2.536 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.785 2.308 3.937 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.211 0.785 4.587 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.347 0.536 4.555 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.585 2.363 5.084 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.308 4.602 3.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.536 5.190 5.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.357 6.852 4.189 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.997 7.139 4.839 1.00 0.00 H new ATOM 172 N SER A 11 -10.475 2.784 0.928 1.00 0.00 N ATOM 173 CA SER A 11 -11.291 3.618 0.053 1.00 0.00 C ATOM 174 C SER A 11 -11.945 2.781 -1.042 1.00 0.00 C ATOM 175 O SER A 11 -13.032 3.106 -1.521 1.00 0.00 O ATOM 176 CB SER A 11 -10.437 4.721 -0.575 1.00 0.00 C ATOM 177 OG SER A 11 -11.165 5.430 -1.562 1.00 0.00 O ATOM 0 H SER A 11 -9.500 3.074 0.998 1.00 0.00 H new ATOM 0 HA SER A 11 -12.077 4.074 0.656 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.101 5.411 0.199 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.544 4.284 -1.021 1.00 0.00 H new ATOM 0 HG SER A 11 -10.548 5.765 -2.246 1.00 0.00 H new ATOM 183 N HIS A 12 -11.276 1.701 -1.433 1.00 0.00 N ATOM 184 CA HIS A 12 -11.790 0.813 -2.471 1.00 0.00 C ATOM 185 C HIS A 12 -12.309 -0.497 -1.877 1.00 0.00 C ATOM 186 O HIS A 12 -12.935 -1.296 -2.573 1.00 0.00 O ATOM 187 CB HIS A 12 -10.700 0.520 -3.503 1.00 0.00 C ATOM 188 CG HIS A 12 -10.718 1.454 -4.673 1.00 0.00 C ATOM 189 ND1 HIS A 12 -11.456 1.217 -5.815 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.085 2.634 -4.876 1.00 0.00 C ATOM 191 CE1 HIS A 12 -11.275 2.210 -6.667 1.00 0.00 C ATOM 192 NE2 HIS A 12 -10.448 3.082 -6.122 1.00 0.00 N ATOM 0 H HIS A 12 -10.375 1.419 -1.046 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.623 1.318 -2.959 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.726 0.578 -3.017 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.817 -0.502 -3.863 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.419 3.130 -4.186 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.727 2.294 -7.644 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.130 3.948 -6.556 1.00 0.00 H new ATOM 201 N SER A 13 -12.047 -0.712 -0.588 1.00 0.00 N ATOM 202 CA SER A 13 -12.491 -1.926 0.092 1.00 0.00 C ATOM 203 C SER A 13 -11.707 -3.141 -0.392 1.00 0.00 C ATOM 204 O SER A 13 -12.168 -3.887 -1.257 1.00 0.00 O ATOM 205 CB SER A 13 -13.989 -2.149 -0.128 1.00 0.00 C ATOM 206 OG SER A 13 -14.546 -2.938 0.910 1.00 0.00 O ATOM 0 H SER A 13 -11.530 -0.062 0.004 1.00 0.00 H new ATOM 0 HA SER A 13 -12.306 -1.798 1.159 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.500 -1.187 -0.172 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.150 -2.640 -1.088 1.00 0.00 H new ATOM 0 HG SER A 13 -15.504 -3.064 0.747 1.00 0.00 H new ATOM 212 N GLY A 14 -10.520 -3.336 0.174 1.00 0.00 N ATOM 213 CA GLY A 14 -9.689 -4.463 -0.210 1.00 0.00 C ATOM 214 C GLY A 14 -9.096 -5.178 0.988 1.00 0.00 C ATOM 215 O GLY A 14 -9.595 -5.047 2.106 1.00 0.00 O ATOM 0 H GLY A 14 -10.118 -2.733 0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.283 -5.167 -0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.884 -4.114 -0.857 1.00 0.00 H new ATOM 219 N VAL A 15 -8.030 -5.936 0.755 1.00 0.00 N ATOM 220 CA VAL A 15 -7.369 -6.675 1.825 1.00 0.00 C ATOM 221 C VAL A 15 -5.854 -6.628 1.674 1.00 0.00 C ATOM 222 O VAL A 15 -5.332 -6.559 0.560 1.00 0.00 O ATOM 223 CB VAL A 15 -7.823 -8.146 1.856 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.293 -8.842 3.100 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.340 -8.239 1.789 1.00 0.00 C ATOM 0 H VAL A 15 -7.605 -6.055 -0.165 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.653 -6.194 2.761 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.413 -8.652 0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.624 -9.881 3.105 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.204 -8.808 3.099 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.671 -8.337 3.989 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.642 -9.286 1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.775 -7.717 2.642 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.692 -7.780 0.865 1.00 0.00 H new ATOM 235 N CYS A 16 -5.150 -6.671 2.800 1.00 0.00 N ATOM 236 CA CYS A 16 -3.693 -6.638 2.795 1.00 0.00 C ATOM 237 C CYS A 16 -3.123 -8.031 3.036 1.00 0.00 C ATOM 238 O CYS A 16 -3.043 -8.492 4.175 1.00 0.00 O ATOM 239 CB CYS A 16 -3.180 -5.672 3.865 1.00 0.00 C ATOM 240 SG CYS A 16 -3.564 -3.923 3.531 1.00 0.00 S ATOM 0 H CYS A 16 -5.566 -6.729 3.729 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.363 -6.291 1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.610 -5.950 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.100 -5.785 3.954 1.00 0.00 H new ATOM 245 N ARG A 17 -2.732 -8.700 1.956 1.00 0.00 N ATOM 246 CA ARG A 17 -2.175 -10.046 2.052 1.00 0.00 C ATOM 247 C ARG A 17 -0.697 -10.057 1.683 1.00 0.00 C ATOM 248 O ARG A 17 -0.207 -9.155 1.003 1.00 0.00 O ATOM 249 CB ARG A 17 -2.945 -11.005 1.144 1.00 0.00 C ATOM 250 CG ARG A 17 -4.453 -10.901 1.290 1.00 0.00 C ATOM 251 CD ARG A 17 -5.010 -12.020 2.157 1.00 0.00 C ATOM 252 NE ARG A 17 -6.192 -12.638 1.561 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.762 -13.749 2.024 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.263 -14.364 3.088 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.834 -14.245 1.420 1.00 0.00 N ATOM 0 H ARG A 17 -2.790 -8.334 1.006 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.272 -10.376 3.086 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.674 -10.807 0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.637 -12.027 1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.711 -9.937 1.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.918 -10.937 0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.242 -12.778 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.265 -11.624 3.140 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.605 -12.192 0.742 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.439 -13.986 3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.703 -15.215 3.439 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.221 -13.775 0.601 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.271 -15.096 1.774 1.00 0.00 H new ATOM 269 N ASP A 18 0.011 -11.089 2.132 1.00 0.00 N ATOM 270 CA ASP A 18 1.430 -11.226 1.851 1.00 0.00 C ATOM 271 C ASP A 18 1.693 -11.163 0.353 1.00 0.00 C ATOM 272 O ASP A 18 0.929 -11.697 -0.450 1.00 0.00 O ATOM 273 CB ASP A 18 1.962 -12.542 2.424 1.00 0.00 C ATOM 274 CG ASP A 18 3.078 -12.325 3.427 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.771 -12.057 4.609 1.00 0.00 O ATOM 276 OD2 ASP A 18 4.259 -12.422 3.033 1.00 0.00 O ATOM 0 H ASP A 18 -0.380 -11.844 2.695 1.00 0.00 H new ATOM 0 HA ASP A 18 1.953 -10.397 2.328 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.146 -13.083 2.903 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.325 -13.169 1.610 1.00 0.00 H new ATOM 281 N LYS A 19 2.777 -10.500 -0.012 1.00 0.00 N ATOM 282 CA LYS A 19 3.153 -10.352 -1.412 1.00 0.00 C ATOM 283 C LYS A 19 3.466 -11.703 -2.054 1.00 0.00 C ATOM 284 O LYS A 19 3.517 -11.818 -3.278 1.00 0.00 O ATOM 285 CB LYS A 19 4.361 -9.421 -1.540 1.00 0.00 C ATOM 286 CG LYS A 19 5.628 -9.981 -0.912 1.00 0.00 C ATOM 287 CD LYS A 19 6.724 -8.928 -0.839 1.00 0.00 C ATOM 288 CE LYS A 19 8.086 -9.512 -1.178 1.00 0.00 C ATOM 289 NZ LYS A 19 9.044 -9.384 -0.044 1.00 0.00 N ATOM 0 H LYS A 19 3.417 -10.052 0.644 1.00 0.00 H new ATOM 0 HA LYS A 19 2.304 -9.917 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.546 -9.222 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.125 -8.466 -1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.407 -10.349 0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.978 -10.833 -1.494 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.495 -8.115 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.751 -8.499 0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.974 -10.564 -1.442 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.491 -9.005 -2.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.960 -9.794 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.171 -8.379 0.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.671 -9.890 0.785 1.00 0.00 H new ATOM 303 N SER A 20 3.683 -12.722 -1.225 1.00 0.00 N ATOM 304 CA SER A 20 4.000 -14.055 -1.723 1.00 0.00 C ATOM 305 C SER A 20 2.811 -15.002 -1.580 1.00 0.00 C ATOM 306 O SER A 20 2.980 -16.219 -1.517 1.00 0.00 O ATOM 307 CB SER A 20 5.204 -14.615 -0.968 1.00 0.00 C ATOM 308 OG SER A 20 6.243 -14.979 -1.860 1.00 0.00 O ATOM 0 H SER A 20 3.645 -12.649 -0.208 1.00 0.00 H new ATOM 0 HA SER A 20 4.237 -13.972 -2.784 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.572 -13.871 -0.261 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.899 -15.485 -0.386 1.00 0.00 H new ATOM 0 HG SER A 20 7.002 -15.333 -1.351 1.00 0.00 H new ATOM 314 N GLU A 21 1.610 -14.439 -1.531 1.00 0.00 N ATOM 315 CA GLU A 21 0.403 -15.230 -1.399 1.00 0.00 C ATOM 316 C GLU A 21 -0.038 -15.772 -2.746 1.00 0.00 C ATOM 317 O GLU A 21 0.279 -15.216 -3.798 1.00 0.00 O ATOM 318 CB GLU A 21 -0.720 -14.401 -0.779 1.00 0.00 C ATOM 319 CG GLU A 21 -1.510 -15.147 0.282 1.00 0.00 C ATOM 320 CD GLU A 21 -2.980 -15.283 -0.067 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.658 -14.242 -0.192 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.452 -16.429 -0.215 1.00 0.00 O ATOM 0 H GLU A 21 1.451 -13.433 -1.581 1.00 0.00 H new ATOM 0 HA GLU A 21 0.625 -16.070 -0.741 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.294 -13.500 -0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.400 -14.078 -1.567 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.080 -16.139 0.418 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.414 -14.625 1.234 1.00 0.00 H new ATOM 329 N ARG A 22 -0.768 -16.863 -2.688 1.00 0.00 N ATOM 330 CA ARG A 22 -1.276 -17.526 -3.877 1.00 0.00 C ATOM 331 C ARG A 22 -2.727 -17.137 -4.149 1.00 0.00 C ATOM 332 O ARG A 22 -3.242 -17.357 -5.245 1.00 0.00 O ATOM 333 CB ARG A 22 -1.163 -19.038 -3.704 1.00 0.00 C ATOM 334 CG ARG A 22 -0.012 -19.652 -4.480 1.00 0.00 C ATOM 335 CD ARG A 22 -0.501 -20.678 -5.490 1.00 0.00 C ATOM 336 NE ARG A 22 0.262 -20.629 -6.735 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.158 -21.158 -7.883 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.332 -21.774 -7.947 1.00 0.00 N ATOM 339 NH2 ARG A 22 0.598 -21.070 -8.969 1.00 0.00 N ATOM 0 H ARG A 22 -1.029 -17.320 -1.814 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.678 -17.209 -4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.040 -19.266 -2.645 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.095 -19.503 -4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.539 -18.866 -4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.683 -20.126 -3.787 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.426 -21.676 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.555 -20.502 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 22 1.169 -20.163 -6.724 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.917 -21.844 -7.115 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.649 -22.177 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.501 -20.597 -8.925 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.277 -21.475 -9.848 1.00 0.00 H new ATOM 353 N ASN A 23 -3.379 -16.562 -3.146 1.00 0.00 N ATOM 354 CA ASN A 23 -4.770 -16.146 -3.278 1.00 0.00 C ATOM 355 C ASN A 23 -4.908 -14.639 -3.088 1.00 0.00 C ATOM 356 O ASN A 23 -5.478 -14.177 -2.100 1.00 0.00 O ATOM 357 CB ASN A 23 -5.643 -16.885 -2.260 1.00 0.00 C ATOM 358 CG ASN A 23 -7.123 -16.736 -2.553 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.648 -17.344 -3.484 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.805 -15.924 -1.753 1.00 0.00 N ATOM 0 H ASN A 23 -2.967 -16.373 -2.232 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.106 -16.398 -4.284 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.380 -17.943 -2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.433 -16.504 -1.261 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.805 -15.785 -1.899 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.329 -15.439 -0.992 1.00 0.00 H new ATOM 367 N CYS A 24 -4.380 -13.877 -4.040 1.00 0.00 N ATOM 368 CA CYS A 24 -4.446 -12.422 -3.972 1.00 0.00 C ATOM 369 C CYS A 24 -4.535 -11.806 -5.365 1.00 0.00 C ATOM 370 O CYS A 24 -3.658 -12.011 -6.204 1.00 0.00 O ATOM 371 CB CYS A 24 -3.222 -11.870 -3.239 1.00 0.00 C ATOM 372 SG CYS A 24 -3.524 -10.296 -2.369 1.00 0.00 S ATOM 0 H CYS A 24 -3.903 -14.241 -4.865 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.348 -12.155 -3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.878 -12.612 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.415 -11.727 -3.958 1.00 0.00 H new ATOM 377 N LYS A 25 -5.595 -11.038 -5.597 1.00 0.00 N ATOM 378 CA LYS A 25 -5.797 -10.377 -6.879 1.00 0.00 C ATOM 379 C LYS A 25 -5.668 -8.864 -6.722 1.00 0.00 C ATOM 380 O LYS A 25 -6.662 -8.162 -6.542 1.00 0.00 O ATOM 381 CB LYS A 25 -7.173 -10.729 -7.450 1.00 0.00 C ATOM 382 CG LYS A 25 -7.232 -12.107 -8.089 1.00 0.00 C ATOM 383 CD LYS A 25 -6.526 -12.126 -9.435 1.00 0.00 C ATOM 384 CE LYS A 25 -6.434 -13.536 -9.997 1.00 0.00 C ATOM 385 NZ LYS A 25 -5.061 -14.099 -9.866 1.00 0.00 N ATOM 0 H LYS A 25 -6.328 -10.859 -4.911 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.030 -10.726 -7.571 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.913 -10.676 -6.651 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.451 -9.981 -8.193 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.771 -12.838 -7.424 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.272 -12.405 -8.218 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.062 -11.488 -10.137 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.524 -11.710 -9.327 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.142 -14.181 -9.476 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.724 -13.527 -11.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.041 -15.061 -10.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.389 -13.498 -10.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.794 -14.132 -8.862 1.00 0.00 H new ATOM 399 N PRO A 26 -4.429 -8.339 -6.785 1.00 0.00 N ATOM 400 CA PRO A 26 -4.165 -6.905 -6.643 1.00 0.00 C ATOM 401 C PRO A 26 -5.146 -6.042 -7.433 1.00 0.00 C ATOM 402 O PRO A 26 -5.590 -6.422 -8.516 1.00 0.00 O ATOM 403 CB PRO A 26 -2.752 -6.759 -7.201 1.00 0.00 C ATOM 404 CG PRO A 26 -2.100 -8.067 -6.907 1.00 0.00 C ATOM 405 CD PRO A 26 -3.186 -9.108 -6.993 1.00 0.00 C ATOM 0 HA PRO A 26 -4.274 -6.570 -5.611 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.767 -6.554 -8.271 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.220 -5.934 -6.726 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.304 -8.275 -7.623 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.644 -8.061 -5.917 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.183 -9.610 -7.961 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.061 -9.880 -6.233 1.00 0.00 H new ATOM 413 N MET A 27 -5.477 -4.879 -6.879 1.00 0.00 N ATOM 414 CA MET A 27 -6.405 -3.960 -7.529 1.00 0.00 C ATOM 415 C MET A 27 -5.652 -2.839 -8.240 1.00 0.00 C ATOM 416 O MET A 27 -4.428 -2.743 -8.148 1.00 0.00 O ATOM 417 CB MET A 27 -7.374 -3.371 -6.500 1.00 0.00 C ATOM 418 CG MET A 27 -8.801 -3.870 -6.655 1.00 0.00 C ATOM 419 SD MET A 27 -9.716 -2.973 -7.924 1.00 0.00 S ATOM 420 CE MET A 27 -10.281 -1.551 -6.994 1.00 0.00 C ATOM 0 H MET A 27 -5.117 -4.551 -5.983 1.00 0.00 H new ATOM 0 HA MET A 27 -6.972 -4.519 -8.273 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.019 -3.614 -5.498 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.366 -2.284 -6.586 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.786 -4.931 -6.905 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.321 -3.775 -5.702 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.864 -0.899 -7.644 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.902 -1.884 -6.162 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.421 -1.003 -6.608 1.00 0.00 H new ATOM 430 N ALA A 28 -6.393 -1.997 -8.952 1.00 0.00 N ATOM 431 CA ALA A 28 -5.803 -0.885 -9.681 1.00 0.00 C ATOM 432 C ALA A 28 -5.735 0.368 -8.816 1.00 0.00 C ATOM 433 O ALA A 28 -6.699 0.721 -8.136 1.00 0.00 O ATOM 434 CB ALA A 28 -6.593 -0.609 -10.951 1.00 0.00 C ATOM 0 H ALA A 28 -7.407 -2.066 -9.039 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.784 -1.162 -9.951 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.141 0.225 -11.487 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.583 -1.495 -11.585 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.622 -0.359 -10.692 1.00 0.00 H new ATOM 440 N TRP A 29 -4.591 1.039 -8.859 1.00 0.00 N ATOM 441 CA TRP A 29 -4.379 2.260 -8.095 1.00 0.00 C ATOM 442 C TRP A 29 -4.817 2.099 -6.643 1.00 0.00 C ATOM 443 O TRP A 29 -5.890 2.558 -6.252 1.00 0.00 O ATOM 444 CB TRP A 29 -5.125 3.426 -8.743 1.00 0.00 C ATOM 445 CG TRP A 29 -5.234 3.319 -10.235 1.00 0.00 C ATOM 446 CD1 TRP A 29 -6.302 2.859 -10.949 1.00 0.00 C ATOM 447 CD2 TRP A 29 -4.232 3.678 -11.193 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.026 2.911 -12.294 1.00 0.00 N ATOM 449 CE2 TRP A 29 -4.762 3.410 -12.469 1.00 0.00 C ATOM 450 CE3 TRP A 29 -2.940 4.200 -11.095 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.043 3.648 -13.638 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -2.227 4.435 -12.256 1.00 0.00 C ATOM 453 CH2 TRP A 29 -2.780 4.160 -13.513 1.00 0.00 C ATOM 0 H TRP A 29 -3.789 0.754 -9.421 1.00 0.00 H new ATOM 0 HA TRP A 29 -3.310 2.471 -8.099 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.127 3.486 -8.318 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.616 4.356 -8.491 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.228 2.506 -10.520 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -6.659 2.625 -13.041 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -2.506 4.416 -10.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -4.467 3.436 -14.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -1.227 4.837 -12.193 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -2.198 4.356 -14.401 1.00 0.00 H new ATOM 464 N THR A 30 -3.974 1.449 -5.848 1.00 0.00 N ATOM 465 CA THR A 30 -4.268 1.231 -4.436 1.00 0.00 C ATOM 466 C THR A 30 -3.032 0.734 -3.694 1.00 0.00 C ATOM 467 O THR A 30 -2.201 0.023 -4.258 1.00 0.00 O ATOM 468 CB THR A 30 -5.412 0.230 -4.275 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.739 0.063 -2.908 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.097 -1.137 -4.844 1.00 0.00 C ATOM 0 H THR A 30 -3.082 1.064 -6.157 1.00 0.00 H new ATOM 0 HA THR A 30 -4.571 2.185 -4.004 1.00 0.00 H new ATOM 0 HB THR A 30 -6.248 0.652 -4.833 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.548 -0.859 -2.636 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.951 -1.798 -4.696 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.887 -1.048 -5.910 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.226 -1.551 -4.336 1.00 0.00 H new ATOM 478 N TYR A 31 -2.920 1.113 -2.426 1.00 0.00 N ATOM 479 CA TYR A 31 -1.787 0.707 -1.603 1.00 0.00 C ATOM 480 C TYR A 31 -2.250 0.277 -0.215 1.00 0.00 C ATOM 481 O TYR A 31 -3.320 0.677 0.244 1.00 0.00 O ATOM 482 CB TYR A 31 -0.779 1.851 -1.485 1.00 0.00 C ATOM 483 CG TYR A 31 -1.376 3.128 -0.936 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.398 3.373 0.431 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.917 4.086 -1.784 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.943 4.538 0.938 1.00 0.00 C ATOM 487 CE2 TYR A 31 -2.463 5.253 -1.285 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.473 5.474 0.076 1.00 0.00 C ATOM 489 OH TYR A 31 -3.016 6.636 0.576 1.00 0.00 O ATOM 0 H TYR A 31 -3.601 1.701 -1.945 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.306 -0.143 -2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.042 1.536 -0.840 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.353 2.052 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.983 2.642 1.109 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.911 3.916 -2.851 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.953 4.714 2.004 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.880 5.988 -1.957 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.344 7.188 -0.164 1.00 0.00 H new ATOM 499 N CYS A 32 -1.440 -0.541 0.448 1.00 0.00 N ATOM 500 CA CYS A 32 -1.769 -1.027 1.782 1.00 0.00 C ATOM 501 C CYS A 32 -1.028 -0.232 2.853 1.00 0.00 C ATOM 502 O CYS A 32 -0.213 0.637 2.543 1.00 0.00 O ATOM 503 CB CYS A 32 -1.428 -2.513 1.902 1.00 0.00 C ATOM 504 SG CYS A 32 -2.850 -3.624 1.655 1.00 0.00 S ATOM 0 H CYS A 32 -0.550 -0.881 0.083 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.840 -0.893 1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.658 -2.758 1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.002 -2.699 2.888 1.00 0.00 H new ATOM 509 N GLU A 33 -1.319 -0.537 4.114 1.00 0.00 N ATOM 510 CA GLU A 33 -0.683 0.146 5.235 1.00 0.00 C ATOM 511 C GLU A 33 0.787 -0.246 5.348 1.00 0.00 C ATOM 512 O GLU A 33 1.645 0.593 5.622 1.00 0.00 O ATOM 513 CB GLU A 33 -1.413 -0.183 6.539 1.00 0.00 C ATOM 514 CG GLU A 33 -1.534 1.001 7.484 1.00 0.00 C ATOM 515 CD GLU A 33 -2.373 0.686 8.707 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.031 -0.272 9.431 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.372 1.399 8.942 1.00 0.00 O ATOM 0 H GLU A 33 -1.992 -1.254 4.385 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.741 1.219 5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.411 -0.553 6.304 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.886 -0.990 7.047 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.538 1.312 7.801 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.976 1.843 6.951 1.00 0.00 H new ATOM 524 N ASN A 34 1.069 -1.528 5.138 1.00 0.00 N ATOM 525 CA ASN A 34 2.435 -2.033 5.218 1.00 0.00 C ATOM 526 C ASN A 34 3.124 -1.952 3.860 1.00 0.00 C ATOM 527 O ASN A 34 2.476 -2.046 2.817 1.00 0.00 O ATOM 528 CB ASN A 34 2.432 -3.477 5.719 1.00 0.00 C ATOM 529 CG ASN A 34 3.824 -3.977 6.045 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.229 -5.061 5.395 1.00 0.00 O flip ATOM 531 ND2 ASN A 34 4.527 -3.396 6.872 1.00 0.00 N flip ATOM 0 H ASN A 34 0.370 -2.236 4.911 1.00 0.00 H new ATOM 0 HA ASN A 34 2.989 -1.412 5.921 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.805 -3.549 6.608 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.986 -4.121 4.961 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.174 -2.566 7.348 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.462 -3.745 7.081 1.00 0.00 H new ATOM 538 N ARG A 35 4.440 -1.771 3.881 1.00 0.00 N ATOM 539 CA ARG A 35 5.219 -1.673 2.650 1.00 0.00 C ATOM 540 C ARG A 35 5.716 -3.044 2.189 1.00 0.00 C ATOM 541 O ARG A 35 6.651 -3.135 1.393 1.00 0.00 O ATOM 542 CB ARG A 35 6.404 -0.726 2.852 1.00 0.00 C ATOM 543 CG ARG A 35 6.396 0.465 1.909 1.00 0.00 C ATOM 544 CD ARG A 35 7.212 0.189 0.656 1.00 0.00 C ATOM 545 NE ARG A 35 6.436 -0.522 -0.357 1.00 0.00 N ATOM 546 CZ ARG A 35 6.980 -1.187 -1.374 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.299 -1.235 -1.517 1.00 0.00 N ATOM 548 NH2 ARG A 35 6.201 -1.807 -2.252 1.00 0.00 N ATOM 0 H ARG A 35 4.990 -1.689 4.736 1.00 0.00 H new ATOM 0 HA ARG A 35 4.566 -1.275 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.399 -0.365 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.331 -1.282 2.714 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.369 0.703 1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.798 1.339 2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.571 1.131 0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.091 -0.399 0.918 1.00 0.00 H new ATOM 0 HE ARG A 35 5.419 -0.508 -0.281 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.902 -0.761 -0.845 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.709 -1.746 -2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.187 -1.774 -2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.616 -2.317 -3.032 1.00 0.00 H new ATOM 562 N ASN A 36 5.089 -4.107 2.686 1.00 0.00 N ATOM 563 CA ASN A 36 5.474 -5.462 2.316 1.00 0.00 C ATOM 564 C ASN A 36 4.244 -6.313 2.009 1.00 0.00 C ATOM 565 O ASN A 36 4.335 -7.536 1.898 1.00 0.00 O ATOM 566 CB ASN A 36 6.282 -6.100 3.445 1.00 0.00 C ATOM 567 CG ASN A 36 7.328 -7.068 2.931 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.239 -8.275 3.154 1.00 0.00 O ATOM 569 ND2 ASN A 36 8.330 -6.539 2.238 1.00 0.00 N ATOM 0 H ASN A 36 4.313 -4.054 3.346 1.00 0.00 H new ATOM 0 HA ASN A 36 6.088 -5.411 1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.770 -5.317 4.026 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.606 -6.625 4.120 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.066 -7.139 1.867 1.00 0.00 H new ATOM 0 HD22 ASN A 36 8.363 -5.532 2.077 1.00 0.00 H new ATOM 576 N GLN A 37 3.095 -5.657 1.881 1.00 0.00 N ATOM 577 CA GLN A 37 1.845 -6.339 1.597 1.00 0.00 C ATOM 578 C GLN A 37 1.182 -5.755 0.353 1.00 0.00 C ATOM 579 O GLN A 37 1.544 -4.671 -0.103 1.00 0.00 O ATOM 580 CB GLN A 37 0.911 -6.215 2.800 1.00 0.00 C ATOM 581 CG GLN A 37 0.301 -7.535 3.226 1.00 0.00 C ATOM 582 CD GLN A 37 -0.090 -7.554 4.690 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.350 -6.510 5.288 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.133 -8.745 5.277 1.00 0.00 N ATOM 0 H GLN A 37 3.008 -4.645 1.971 1.00 0.00 H new ATOM 0 HA GLN A 37 2.054 -7.392 1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.464 -5.791 3.638 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.111 -5.514 2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.580 -7.737 2.616 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.013 -8.338 3.034 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.090 -9.585 4.743 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.389 -8.819 6.261 1.00 0.00 H new ATOM 593 N LYS A 38 0.205 -6.476 -0.188 1.00 0.00 N ATOM 594 CA LYS A 38 -0.509 -6.019 -1.377 1.00 0.00 C ATOM 595 C LYS A 38 -1.986 -5.815 -1.078 1.00 0.00 C ATOM 596 O LYS A 38 -2.573 -6.526 -0.259 1.00 0.00 O ATOM 597 CB LYS A 38 -0.358 -7.004 -2.546 1.00 0.00 C ATOM 598 CG LYS A 38 0.258 -8.349 -2.178 1.00 0.00 C ATOM 599 CD LYS A 38 -0.351 -9.481 -2.994 1.00 0.00 C ATOM 600 CE LYS A 38 0.708 -10.252 -3.766 1.00 0.00 C ATOM 601 NZ LYS A 38 0.147 -10.898 -4.984 1.00 0.00 N ATOM 0 H LYS A 38 -0.110 -7.375 0.176 1.00 0.00 H new ATOM 0 HA LYS A 38 -0.063 -5.067 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.341 -7.179 -2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.256 -6.539 -3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.335 -8.316 -2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.107 -8.542 -1.116 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.885 -10.161 -2.330 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.084 -9.074 -3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.513 -9.575 -4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.146 -11.013 -3.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.922 -11.162 -5.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.383 -11.750 -4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.490 -10.233 -5.467 1.00 0.00 H new ATOM 615 N CYS A 39 -2.586 -4.848 -1.761 1.00 0.00 N ATOM 616 CA CYS A 39 -4.000 -4.555 -1.588 1.00 0.00 C ATOM 617 C CYS A 39 -4.809 -5.198 -2.704 1.00 0.00 C ATOM 618 O CYS A 39 -4.882 -4.677 -3.817 1.00 0.00 O ATOM 619 CB CYS A 39 -4.242 -3.049 -1.561 1.00 0.00 C ATOM 620 SG CYS A 39 -5.991 -2.582 -1.360 1.00 0.00 S ATOM 0 H CYS A 39 -2.113 -4.253 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.322 -4.970 -0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.664 -2.613 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.865 -2.614 -2.487 1.00 0.00 H new ATOM 625 N CYS A 40 -5.395 -6.341 -2.398 1.00 0.00 N ATOM 626 CA CYS A 40 -6.181 -7.085 -3.356 1.00 0.00 C ATOM 627 C CYS A 40 -7.673 -6.833 -3.159 1.00 0.00 C ATOM 628 O CYS A 40 -8.097 -6.351 -2.109 1.00 0.00 O ATOM 629 CB CYS A 40 -5.876 -8.567 -3.189 1.00 0.00 C ATOM 630 SG CYS A 40 -4.240 -9.066 -3.816 1.00 0.00 S ATOM 0 H CYS A 40 -5.337 -6.777 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.920 -6.757 -4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.941 -8.823 -2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.643 -9.145 -3.705 1.00 0.00 H new ATOM 635 N GLU A 41 -8.461 -7.160 -4.176 1.00 0.00 N ATOM 636 CA GLU A 41 -9.907 -6.967 -4.116 1.00 0.00 C ATOM 637 C GLU A 41 -10.531 -7.863 -3.051 1.00 0.00 C ATOM 638 O GLU A 41 -11.041 -7.378 -2.040 1.00 0.00 O ATOM 639 CB GLU A 41 -10.539 -7.257 -5.478 1.00 0.00 C ATOM 640 CG GLU A 41 -11.962 -6.739 -5.611 1.00 0.00 C ATOM 641 CD GLU A 41 -12.493 -6.851 -7.027 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.994 -7.713 -7.782 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.407 -6.078 -7.382 1.00 0.00 O ATOM 0 H GLU A 41 -8.125 -7.560 -5.052 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.099 -5.928 -3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.924 -6.808 -6.258 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.536 -8.333 -5.649 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.612 -7.297 -4.938 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.996 -5.696 -5.295 1.00 0.00 H new ATOM 650 N TYR A 42 -10.489 -9.170 -3.284 1.00 0.00 N ATOM 651 CA TYR A 42 -11.052 -10.133 -2.345 1.00 0.00 C ATOM 652 C TYR A 42 -9.998 -11.144 -1.905 1.00 0.00 C ATOM 653 O TYR A 42 -8.889 -11.131 -2.481 1.00 0.00 O ATOM 654 CB TYR A 42 -12.240 -10.862 -2.977 1.00 0.00 C ATOM 655 CG TYR A 42 -12.003 -11.279 -4.412 1.00 0.00 C ATOM 656 CD1 TYR A 42 -11.431 -12.508 -4.712 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.354 -10.444 -5.465 1.00 0.00 C ATOM 658 CE1 TYR A 42 -11.212 -12.893 -6.021 1.00 0.00 C ATOM 659 CE2 TYR A 42 -12.139 -10.821 -6.777 1.00 0.00 C ATOM 660 CZ TYR A 42 -11.569 -12.047 -7.050 1.00 0.00 C ATOM 661 OH TYR A 42 -11.354 -12.427 -8.355 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.287 -11.938 -0.985 1.00 0.00 O ATOM 0 H TYR A 42 -10.071 -9.587 -4.116 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.396 -9.586 -1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.469 -11.747 -2.384 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.116 -10.215 -2.936 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.153 -13.174 -3.909 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.802 -9.484 -5.255 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.764 -13.851 -6.237 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.416 -10.159 -7.584 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.662 -11.718 -8.957 1.00 0.00 H new