USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 364 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 44 ASN : amide:sc= -0.221 K(o=-0.22,f=-2.3) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 32 THR OG1 : rot 128:sc= 1.18 USER MOD Set 2.2: A 34 SER OG : rot 180:sc= 0.953 USER MOD Set 3.1: A 15 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.00977) USER MOD Set 3.2: A 20 GLN :FLIP amide:sc= 0.898 F(o=-0.46,f=0.9) USER MOD Single : A 11 SER OG : rot 174:sc= 0.703 USER MOD Single : A 16 HIS : no HE2:sc= 0.357 K(o=0.36,f=-1.6) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0554) USER MOD Single : A 31 ASN : amide:sc= 0.869 K(o=0.87,f=-0.32) USER MOD Single : A 37 LYS NZ :NH3+ -154:sc= -0.471 (180deg=-1.14) USER MOD Single : A 40 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.72) USER MOD Single : A 52 LYS NZ :NH3+ 174:sc=-0.00898 (180deg=-0.0551) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -11.811 -10.900 1.017 1.00 0.00 N ATOM 98 CA CYS A 7 -11.469 -9.740 1.825 1.00 0.00 C ATOM 99 C CYS A 7 -12.653 -8.779 1.927 1.00 0.00 C ATOM 100 O CYS A 7 -13.381 -8.576 0.956 1.00 0.00 O ATOM 101 CB CYS A 7 -10.288 -9.008 1.189 1.00 0.00 C ATOM 102 SG CYS A 7 -8.710 -9.898 1.138 1.00 0.00 S ATOM 0 HA CYS A 7 -11.207 -10.083 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.562 -8.743 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.135 -8.075 1.731 1.00 0.00 H new ATOM 107 N GLY A 8 -12.821 -8.176 3.108 1.00 0.00 N ATOM 108 CA GLY A 8 -13.823 -7.160 3.379 1.00 0.00 C ATOM 109 C GLY A 8 -13.247 -5.758 3.161 1.00 0.00 C ATOM 110 O GLY A 8 -12.085 -5.617 2.778 1.00 0.00 O ATOM 0 H GLY A 8 -12.243 -8.393 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -14.685 -7.310 2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -14.178 -7.257 4.405 1.00 0.00 H new ATOM 114 N PRO A 9 -14.051 -4.712 3.401 1.00 0.00 N ATOM 115 CA PRO A 9 -13.648 -3.332 3.206 1.00 0.00 C ATOM 116 C PRO A 9 -12.702 -2.888 4.320 1.00 0.00 C ATOM 117 O PRO A 9 -13.013 -3.023 5.501 1.00 0.00 O ATOM 118 CB PRO A 9 -14.943 -2.523 3.206 1.00 0.00 C ATOM 119 CG PRO A 9 -15.886 -3.354 4.077 1.00 0.00 C ATOM 120 CD PRO A 9 -15.437 -4.796 3.825 1.00 0.00 C ATOM 0 HA PRO A 9 -13.101 -3.191 2.274 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.792 -1.525 3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -15.336 -2.396 2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.799 -3.086 5.130 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.928 -3.204 3.795 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.534 -5.399 4.728 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.052 -5.269 3.059 1.00 0.00 H new ATOM 128 N CYS A 10 -11.543 -2.356 3.925 1.00 0.00 N ATOM 129 CA CYS A 10 -10.513 -1.887 4.839 1.00 0.00 C ATOM 130 C CYS A 10 -10.945 -0.601 5.542 1.00 0.00 C ATOM 131 O CYS A 10 -10.883 -0.523 6.767 1.00 0.00 O ATOM 132 CB CYS A 10 -9.212 -1.659 4.066 1.00 0.00 C ATOM 133 SG CYS A 10 -8.378 -3.176 3.539 1.00 0.00 S ATOM 0 H CYS A 10 -11.295 -2.239 2.942 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.353 -2.647 5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.428 -1.054 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.530 -1.082 4.690 1.00 0.00 H new ATOM 138 N SER A 11 -11.362 0.408 4.767 1.00 0.00 N ATOM 139 CA SER A 11 -11.674 1.729 5.292 1.00 0.00 C ATOM 140 C SER A 11 -13.014 1.705 6.027 1.00 0.00 C ATOM 141 O SER A 11 -13.042 1.757 7.255 1.00 0.00 O ATOM 142 CB SER A 11 -11.637 2.762 4.160 1.00 0.00 C ATOM 143 OG SER A 11 -11.841 4.062 4.671 1.00 0.00 O ATOM 0 H SER A 11 -11.490 0.324 3.759 1.00 0.00 H new ATOM 0 HA SER A 11 -10.920 2.024 6.022 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.677 2.713 3.646 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.405 2.530 3.422 1.00 0.00 H new ATOM 0 HG SER A 11 -11.711 4.719 3.955 1.00 0.00 H new ATOM 149 N GLU A 12 -14.117 1.632 5.271 1.00 0.00 N ATOM 150 CA GLU A 12 -15.475 1.625 5.794 1.00 0.00 C ATOM 151 C GLU A 12 -16.327 0.711 4.916 1.00 0.00 C ATOM 152 O GLU A 12 -16.746 -0.355 5.362 1.00 0.00 O ATOM 153 CB GLU A 12 -16.045 3.054 5.846 1.00 0.00 C ATOM 154 CG GLU A 12 -15.271 3.951 6.819 1.00 0.00 C ATOM 155 CD GLU A 12 -15.901 5.336 6.936 1.00 0.00 C ATOM 156 OE1 GLU A 12 -15.702 6.131 5.992 1.00 0.00 O ATOM 157 OE2 GLU A 12 -16.568 5.575 7.965 1.00 0.00 O ATOM 0 H GLU A 12 -14.081 1.575 4.253 1.00 0.00 H new ATOM 0 HA GLU A 12 -15.481 1.245 6.816 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -16.015 3.492 4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -17.092 3.015 6.145 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -15.242 3.481 7.802 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.239 4.048 6.481 1.00 0.00 H new ATOM 164 N ARG A 13 -16.577 1.135 3.670 1.00 0.00 N ATOM 165 CA ARG A 13 -17.371 0.403 2.693 1.00 0.00 C ATOM 166 C ARG A 13 -16.740 0.563 1.313 1.00 0.00 C ATOM 167 O ARG A 13 -16.100 -0.357 0.807 1.00 0.00 O ATOM 168 CB ARG A 13 -18.813 0.935 2.666 1.00 0.00 C ATOM 169 CG ARG A 13 -19.611 0.701 3.957 1.00 0.00 C ATOM 170 CD ARG A 13 -19.911 -0.783 4.202 1.00 0.00 C ATOM 171 NE ARG A 13 -20.801 -0.965 5.356 1.00 0.00 N ATOM 172 CZ ARG A 13 -20.425 -0.942 6.646 1.00 0.00 C ATOM 173 NH1 ARG A 13 -19.145 -0.747 6.993 1.00 0.00 N ATOM 174 NH2 ARG A 13 -21.346 -1.117 7.603 1.00 0.00 N ATOM 0 H ARG A 13 -16.220 2.021 3.311 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.394 -0.651 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.787 2.005 2.461 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.343 0.465 1.838 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -19.052 1.100 4.803 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -20.549 1.254 3.906 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -20.372 -1.214 3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.978 -1.321 4.371 1.00 0.00 H new ATOM 0 HE ARG A 13 -21.790 -1.122 5.162 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -18.436 -0.613 6.272 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.880 -0.733 7.978 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -22.323 -1.266 7.350 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -21.070 -1.101 8.585 1.00 0.00 H new ATOM 188 N ARG A 14 -16.941 1.737 0.704 1.00 0.00 N ATOM 189 CA ARG A 14 -16.594 2.008 -0.686 1.00 0.00 C ATOM 190 C ARG A 14 -15.113 2.376 -0.840 1.00 0.00 C ATOM 191 O ARG A 14 -14.787 3.446 -1.354 1.00 0.00 O ATOM 192 CB ARG A 14 -17.517 3.112 -1.226 1.00 0.00 C ATOM 193 CG ARG A 14 -18.985 2.662 -1.234 1.00 0.00 C ATOM 194 CD ARG A 14 -19.894 3.742 -1.834 1.00 0.00 C ATOM 195 NE ARG A 14 -19.842 4.995 -1.068 1.00 0.00 N ATOM 196 CZ ARG A 14 -20.460 5.221 0.103 1.00 0.00 C ATOM 197 NH1 ARG A 14 -21.212 4.275 0.684 1.00 0.00 N ATOM 198 NH2 ARG A 14 -20.323 6.412 0.701 1.00 0.00 N ATOM 0 H ARG A 14 -17.358 2.538 1.178 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.743 1.102 -1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -17.413 4.007 -0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -17.212 3.381 -2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -19.082 1.741 -1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -19.305 2.438 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -19.596 3.935 -2.865 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.921 3.377 -1.862 1.00 0.00 H new ATOM 0 HE ARG A 14 -19.290 5.758 -1.459 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -21.322 3.365 0.237 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -21.674 4.465 1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -19.753 7.138 0.267 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.789 6.593 1.590 1.00 0.00 H new ATOM 212 N LYS A 15 -14.217 1.476 -0.419 1.00 0.00 N ATOM 213 CA LYS A 15 -12.781 1.624 -0.609 1.00 0.00 C ATOM 214 C LYS A 15 -12.423 1.242 -2.050 1.00 0.00 C ATOM 215 O LYS A 15 -12.800 0.169 -2.517 1.00 0.00 O ATOM 216 CB LYS A 15 -12.021 0.826 0.464 1.00 0.00 C ATOM 217 CG LYS A 15 -12.209 -0.698 0.421 1.00 0.00 C ATOM 218 CD LYS A 15 -11.006 -1.395 -0.227 1.00 0.00 C ATOM 219 CE LYS A 15 -11.210 -2.912 -0.251 1.00 0.00 C ATOM 220 NZ LYS A 15 -10.090 -3.587 -0.924 1.00 0.00 N ATOM 0 H LYS A 15 -14.477 0.618 0.067 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.473 2.661 -0.476 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.958 1.045 0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.333 1.184 1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.348 -1.077 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -13.114 -0.938 -0.137 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.869 -1.025 -1.243 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.098 -1.154 0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.304 -3.285 0.769 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.142 -3.148 -0.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.336 -4.583 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.898 -3.119 -1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.243 -3.536 -0.323 1.00 0.00 H new ATOM 234 N HIS A 16 -11.727 2.142 -2.758 1.00 0.00 N ATOM 235 CA HIS A 16 -11.413 2.012 -4.181 1.00 0.00 C ATOM 236 C HIS A 16 -10.027 2.584 -4.484 1.00 0.00 C ATOM 237 O HIS A 16 -9.246 1.960 -5.198 1.00 0.00 O ATOM 238 CB HIS A 16 -12.488 2.715 -5.018 1.00 0.00 C ATOM 239 CG HIS A 16 -13.821 2.011 -4.990 1.00 0.00 C ATOM 240 ND1 HIS A 16 -14.825 2.334 -4.090 1.00 0.00 N ATOM 241 CD2 HIS A 16 -14.324 0.972 -5.736 1.00 0.00 C ATOM 242 CE1 HIS A 16 -15.857 1.508 -4.332 1.00 0.00 C ATOM 243 NE2 HIS A 16 -15.615 0.653 -5.327 1.00 0.00 N ATOM 0 H HIS A 16 -11.360 2.999 -2.344 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.402 0.954 -4.443 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.615 3.734 -4.652 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.145 2.788 -6.050 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -14.787 3.063 -3.377 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -13.790 0.472 -6.531 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -16.784 1.534 -3.779 1.00 0.00 H new ATOM 251 N LEU A 17 -9.715 3.761 -3.924 1.00 0.00 N ATOM 252 CA LEU A 17 -8.393 4.378 -3.995 1.00 0.00 C ATOM 253 C LEU A 17 -7.339 3.541 -3.252 1.00 0.00 C ATOM 254 O LEU A 17 -6.142 3.796 -3.388 1.00 0.00 O ATOM 255 CB LEU A 17 -8.452 5.797 -3.408 1.00 0.00 C ATOM 256 CG LEU A 17 -9.274 6.833 -4.200 1.00 0.00 C ATOM 257 CD1 LEU A 17 -8.787 6.983 -5.645 1.00 0.00 C ATOM 258 CD2 LEU A 17 -10.788 6.586 -4.182 1.00 0.00 C ATOM 0 H LEU A 17 -10.391 4.317 -3.400 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.097 4.428 -5.043 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.863 5.733 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.432 6.170 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.101 7.769 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.398 7.724 -6.160 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.746 7.307 -5.646 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.869 6.025 -6.158 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.290 7.360 -4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -11.003 5.610 -4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.149 6.612 -3.154 1.00 0.00 H new ATOM 270 N PHE A 18 -7.783 2.541 -2.479 1.00 0.00 N ATOM 271 CA PHE A 18 -6.942 1.614 -1.752 1.00 0.00 C ATOM 272 C PHE A 18 -6.640 0.419 -2.652 1.00 0.00 C ATOM 273 O PHE A 18 -7.549 -0.161 -3.243 1.00 0.00 O ATOM 274 CB PHE A 18 -7.662 1.126 -0.491 1.00 0.00 C ATOM 275 CG PHE A 18 -8.046 2.195 0.521 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.094 3.097 0.248 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.396 2.251 1.769 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.443 4.084 1.184 1.00 0.00 C ATOM 279 CE2 PHE A 18 -7.776 3.209 2.725 1.00 0.00 C ATOM 280 CZ PHE A 18 -8.785 4.140 2.424 1.00 0.00 C ATOM 0 H PHE A 18 -8.778 2.359 -2.346 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.018 2.113 -1.461 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.568 0.602 -0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.023 0.397 0.007 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.632 3.029 -0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.602 1.554 1.993 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.217 4.800 0.951 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.293 3.230 3.691 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.054 4.898 3.145 1.00 0.00 H new ATOM 290 N VAL A 19 -5.360 0.053 -2.721 1.00 0.00 N ATOM 291 CA VAL A 19 -4.872 -1.169 -3.340 1.00 0.00 C ATOM 292 C VAL A 19 -4.615 -2.167 -2.211 1.00 0.00 C ATOM 293 O VAL A 19 -4.029 -1.804 -1.191 1.00 0.00 O ATOM 294 CB VAL A 19 -3.633 -0.901 -4.217 1.00 0.00 C ATOM 295 CG1 VAL A 19 -4.042 -0.113 -5.468 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.505 -0.143 -3.503 1.00 0.00 C ATOM 0 H VAL A 19 -4.610 0.624 -2.331 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.607 -1.587 -4.028 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.237 -1.883 -4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.162 0.074 -6.084 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.770 -0.689 -6.039 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.485 0.838 -5.171 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.673 0.003 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.873 0.827 -3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.167 -0.720 -2.642 1.00 0.00 H new ATOM 306 N GLN A 20 -5.091 -3.407 -2.384 1.00 0.00 N ATOM 307 CA GLN A 20 -5.143 -4.420 -1.338 1.00 0.00 C ATOM 308 C GLN A 20 -4.324 -5.652 -1.714 1.00 0.00 C ATOM 309 O GLN A 20 -4.372 -6.104 -2.856 1.00 0.00 O ATOM 310 CB GLN A 20 -6.613 -4.785 -1.101 1.00 0.00 C ATOM 311 CG GLN A 20 -6.779 -5.758 0.071 1.00 0.00 C ATOM 312 CD GLN A 20 -8.252 -6.012 0.373 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.929 -6.745 -0.510 1.00 0.00 O flip ATOM 314 NE2 GLN A 20 -8.778 -5.555 1.383 1.00 0.00 N flip ATOM 0 H GLN A 20 -5.457 -3.735 -3.278 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.705 -4.024 -0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.185 -3.878 -0.904 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.026 -5.232 -2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.285 -6.701 -0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.288 -5.353 0.956 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.228 -4.998 2.037 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.765 -5.732 1.569 1.00 0.00 H new ATOM 323 N ASP A 21 -3.595 -6.203 -0.734 1.00 0.00 N ATOM 324 CA ASP A 21 -2.886 -7.467 -0.861 1.00 0.00 C ATOM 325 C ASP A 21 -3.910 -8.612 -0.871 1.00 0.00 C ATOM 326 O ASP A 21 -4.633 -8.761 0.113 1.00 0.00 O ATOM 327 CB ASP A 21 -1.917 -7.619 0.317 1.00 0.00 C ATOM 328 CG ASP A 21 -1.101 -8.905 0.208 1.00 0.00 C ATOM 329 OD1 ASP A 21 -1.649 -9.965 0.581 1.00 0.00 O ATOM 330 OD2 ASP A 21 0.057 -8.809 -0.253 1.00 0.00 O ATOM 0 H ASP A 21 -3.485 -5.769 0.182 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.316 -7.494 -1.789 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.245 -6.762 0.349 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.477 -7.620 1.252 1.00 0.00 H new ATOM 335 N PRO A 22 -3.996 -9.426 -1.940 1.00 0.00 N ATOM 336 CA PRO A 22 -4.970 -10.508 -2.061 1.00 0.00 C ATOM 337 C PRO A 22 -5.005 -11.493 -0.886 1.00 0.00 C ATOM 338 O PRO A 22 -6.071 -12.012 -0.562 1.00 0.00 O ATOM 339 CB PRO A 22 -4.607 -11.245 -3.353 1.00 0.00 C ATOM 340 CG PRO A 22 -3.967 -10.155 -4.204 1.00 0.00 C ATOM 341 CD PRO A 22 -3.221 -9.316 -3.168 1.00 0.00 C ATOM 0 HA PRO A 22 -5.970 -10.073 -2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.917 -12.068 -3.167 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.487 -11.669 -3.836 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.291 -10.570 -4.952 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.714 -9.568 -4.739 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.205 -9.684 -3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.141 -8.277 -3.489 1.00 0.00 H new ATOM 349 N GLN A 23 -3.852 -11.761 -0.260 1.00 0.00 N ATOM 350 CA GLN A 23 -3.698 -12.833 0.714 1.00 0.00 C ATOM 351 C GLN A 23 -4.019 -12.353 2.130 1.00 0.00 C ATOM 352 O GLN A 23 -4.739 -13.036 2.856 1.00 0.00 O ATOM 353 CB GLN A 23 -2.266 -13.383 0.653 1.00 0.00 C ATOM 354 CG GLN A 23 -1.923 -13.936 -0.736 1.00 0.00 C ATOM 355 CD GLN A 23 -0.512 -14.516 -0.767 1.00 0.00 C ATOM 356 OE1 GLN A 23 -0.336 -15.728 -0.869 1.00 0.00 O ATOM 357 NE2 GLN A 23 0.501 -13.651 -0.681 1.00 0.00 N ATOM 0 H GLN A 23 -2.996 -11.231 -0.422 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.405 -13.625 0.465 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.562 -12.592 0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.148 -14.171 1.397 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.642 -14.708 -1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -2.009 -13.142 -1.478 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.313 -12.652 -0.597 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.463 -13.989 -0.699 1.00 0.00 H new ATOM 366 N THR A 24 -3.486 -11.191 2.522 1.00 0.00 N ATOM 367 CA THR A 24 -3.583 -10.675 3.883 1.00 0.00 C ATOM 368 C THR A 24 -4.696 -9.632 4.022 1.00 0.00 C ATOM 369 O THR A 24 -5.045 -9.270 5.144 1.00 0.00 O ATOM 370 CB THR A 24 -2.235 -10.061 4.290 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.914 -8.989 3.429 1.00 0.00 O ATOM 372 CG2 THR A 24 -1.106 -11.096 4.256 1.00 0.00 C ATOM 0 H THR A 24 -2.969 -10.578 1.892 1.00 0.00 H new ATOM 0 HA THR A 24 -3.831 -11.506 4.543 1.00 0.00 H new ATOM 0 HB THR A 24 -2.334 -9.700 5.314 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.054 -8.602 3.695 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.169 -10.622 4.550 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.335 -11.907 4.947 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.009 -11.496 3.247 1.00 0.00 H new ATOM 380 N CYS A 25 -5.238 -9.138 2.899 1.00 0.00 N ATOM 381 CA CYS A 25 -6.219 -8.062 2.846 1.00 0.00 C ATOM 382 C CYS A 25 -5.646 -6.743 3.381 1.00 0.00 C ATOM 383 O CYS A 25 -6.400 -5.864 3.792 1.00 0.00 O ATOM 384 CB CYS A 25 -7.531 -8.452 3.543 1.00 0.00 C ATOM 385 SG CYS A 25 -8.206 -10.079 3.114 1.00 0.00 S ATOM 0 H CYS A 25 -4.992 -9.494 1.975 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.460 -7.896 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.370 -8.420 4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.281 -7.696 3.310 1.00 0.00 H new ATOM 390 N LYS A 26 -4.313 -6.600 3.371 1.00 0.00 N ATOM 391 CA LYS A 26 -3.623 -5.408 3.833 1.00 0.00 C ATOM 392 C LYS A 26 -3.755 -4.320 2.769 1.00 0.00 C ATOM 393 O LYS A 26 -3.263 -4.494 1.655 1.00 0.00 O ATOM 394 CB LYS A 26 -2.154 -5.758 4.108 1.00 0.00 C ATOM 395 CG LYS A 26 -1.367 -4.550 4.632 1.00 0.00 C ATOM 396 CD LYS A 26 0.049 -4.934 5.081 1.00 0.00 C ATOM 397 CE LYS A 26 0.917 -5.435 3.920 1.00 0.00 C ATOM 398 NZ LYS A 26 2.306 -5.663 4.352 1.00 0.00 N ATOM 0 H LYS A 26 -3.682 -7.327 3.034 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.061 -5.035 4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.104 -6.568 4.836 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.690 -6.124 3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.306 -3.791 3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.904 -4.104 5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.528 -4.070 5.542 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.013 -5.709 5.845 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.500 -6.361 3.524 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.901 -4.706 3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.869 -6.001 3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.710 -4.773 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.322 -6.376 5.109 1.00 0.00 H new ATOM 412 N CYS A 27 -4.417 -3.209 3.116 1.00 0.00 N ATOM 413 CA CYS A 27 -4.667 -2.100 2.206 1.00 0.00 C ATOM 414 C CYS A 27 -3.677 -0.959 2.422 1.00 0.00 C ATOM 415 O CYS A 27 -3.270 -0.682 3.549 1.00 0.00 O ATOM 416 CB CYS A 27 -6.082 -1.558 2.403 1.00 0.00 C ATOM 417 SG CYS A 27 -7.432 -2.606 1.817 1.00 0.00 S ATOM 0 H CYS A 27 -4.796 -3.060 4.051 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.548 -2.485 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.231 -1.371 3.466 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.153 -0.595 1.897 1.00 0.00 H new ATOM 422 N SER A 28 -3.317 -0.292 1.321 1.00 0.00 N ATOM 423 CA SER A 28 -2.575 0.959 1.302 1.00 0.00 C ATOM 424 C SER A 28 -3.159 1.834 0.196 1.00 0.00 C ATOM 425 O SER A 28 -3.587 1.315 -0.831 1.00 0.00 O ATOM 426 CB SER A 28 -1.086 0.691 1.078 1.00 0.00 C ATOM 427 OG SER A 28 -0.365 1.904 1.025 1.00 0.00 O ATOM 0 H SER A 28 -3.547 -0.627 0.385 1.00 0.00 H new ATOM 0 HA SER A 28 -2.665 1.474 2.258 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.698 0.066 1.883 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.946 0.138 0.149 1.00 0.00 H new ATOM 0 HG SER A 28 0.586 1.713 0.883 1.00 0.00 H new ATOM 433 N CYS A 29 -3.180 3.154 0.402 1.00 0.00 N ATOM 434 CA CYS A 29 -3.699 4.096 -0.583 1.00 0.00 C ATOM 435 C CYS A 29 -2.642 4.450 -1.620 1.00 0.00 C ATOM 436 O CYS A 29 -1.501 4.746 -1.270 1.00 0.00 O ATOM 437 CB CYS A 29 -4.247 5.353 0.091 1.00 0.00 C ATOM 438 SG CYS A 29 -5.817 5.049 0.924 1.00 0.00 S ATOM 0 H CYS A 29 -2.838 3.595 1.256 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.524 3.608 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.520 5.722 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.379 6.136 -0.656 1.00 0.00 H new ATOM 443 N LYS A 30 -3.044 4.439 -2.897 1.00 0.00 N ATOM 444 CA LYS A 30 -2.221 4.933 -3.991 1.00 0.00 C ATOM 445 C LYS A 30 -1.965 6.428 -3.785 1.00 0.00 C ATOM 446 O LYS A 30 -0.820 6.872 -3.810 1.00 0.00 O ATOM 447 CB LYS A 30 -2.918 4.649 -5.328 1.00 0.00 C ATOM 448 CG LYS A 30 -2.063 5.116 -6.512 1.00 0.00 C ATOM 449 CD LYS A 30 -2.739 4.759 -7.841 1.00 0.00 C ATOM 450 CE LYS A 30 -1.874 5.157 -9.042 1.00 0.00 C ATOM 451 NZ LYS A 30 -1.681 6.616 -9.128 1.00 0.00 N ATOM 0 H LYS A 30 -3.953 4.085 -3.194 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.258 4.422 -4.008 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.115 3.581 -5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.883 5.155 -5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.910 6.194 -6.454 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.079 4.651 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.935 3.687 -7.873 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.704 5.262 -7.905 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.903 4.667 -8.967 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.342 4.799 -9.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.193 6.850 -10.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.606 7.090 -9.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.108 6.938 -8.322 1.00 0.00 H new ATOM 465 N ASN A 31 -3.038 7.196 -3.567 1.00 0.00 N ATOM 466 CA ASN A 31 -2.955 8.605 -3.224 1.00 0.00 C ATOM 467 C ASN A 31 -2.563 8.728 -1.751 1.00 0.00 C ATOM 468 O ASN A 31 -3.384 8.486 -0.869 1.00 0.00 O ATOM 469 CB ASN A 31 -4.302 9.276 -3.507 1.00 0.00 C ATOM 470 CG ASN A 31 -4.307 10.749 -3.104 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.280 11.422 -3.157 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.472 11.251 -2.698 1.00 0.00 N ATOM 0 H ASN A 31 -3.994 6.846 -3.626 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.198 9.107 -3.827 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.533 9.191 -4.569 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.089 8.750 -2.966 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.535 12.229 -2.416 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.301 10.657 -2.669 1.00 0.00 H new ATOM 479 N THR A 32 -1.305 9.099 -1.497 1.00 0.00 N ATOM 480 CA THR A 32 -0.729 9.216 -0.166 1.00 0.00 C ATOM 481 C THR A 32 -0.711 10.675 0.296 1.00 0.00 C ATOM 482 O THR A 32 -1.071 11.591 -0.445 1.00 0.00 O ATOM 483 CB THR A 32 0.706 8.670 -0.202 1.00 0.00 C ATOM 484 OG1 THR A 32 1.438 9.393 -1.169 1.00 0.00 O ATOM 485 CG2 THR A 32 0.749 7.174 -0.527 1.00 0.00 C ATOM 0 H THR A 32 -0.644 9.332 -2.238 1.00 0.00 H new ATOM 0 HA THR A 32 -1.336 8.645 0.536 1.00 0.00 H new ATOM 0 HB THR A 32 1.145 8.794 0.788 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.267 9.729 -0.768 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.785 6.834 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.196 6.621 0.232 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.297 7.001 -1.504 1.00 0.00 H new ATOM 493 N ASP A 33 -0.252 10.877 1.536 1.00 0.00 N ATOM 494 CA ASP A 33 0.046 12.185 2.096 1.00 0.00 C ATOM 495 C ASP A 33 1.065 12.928 1.231 1.00 0.00 C ATOM 496 O ASP A 33 0.939 14.135 1.055 1.00 0.00 O ATOM 497 CB ASP A 33 0.547 12.033 3.539 1.00 0.00 C ATOM 498 CG ASP A 33 1.862 11.259 3.627 1.00 0.00 C ATOM 499 OD1 ASP A 33 1.803 10.019 3.475 1.00 0.00 O ATOM 500 OD2 ASP A 33 2.902 11.920 3.835 1.00 0.00 O ATOM 0 H ASP A 33 -0.076 10.112 2.188 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.867 12.780 2.109 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.681 13.021 3.979 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.212 11.521 4.131 1.00 0.00 H new ATOM 505 N SER A 34 2.063 12.217 0.689 1.00 0.00 N ATOM 506 CA SER A 34 3.089 12.805 -0.159 1.00 0.00 C ATOM 507 C SER A 34 2.504 13.285 -1.490 1.00 0.00 C ATOM 508 O SER A 34 2.867 14.367 -1.947 1.00 0.00 O ATOM 509 CB SER A 34 4.259 11.833 -0.342 1.00 0.00 C ATOM 510 OG SER A 34 3.843 10.614 -0.917 1.00 0.00 O ATOM 0 H SER A 34 2.175 11.213 0.832 1.00 0.00 H new ATOM 0 HA SER A 34 3.484 13.691 0.337 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.018 12.293 -0.975 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.725 11.639 0.624 1.00 0.00 H new ATOM 0 HG SER A 34 4.616 10.020 -1.020 1.00 0.00 H new ATOM 516 N ARG A 35 1.599 12.507 -2.104 1.00 0.00 N ATOM 517 CA ARG A 35 0.917 12.915 -3.331 1.00 0.00 C ATOM 518 C ARG A 35 0.180 14.240 -3.116 1.00 0.00 C ATOM 519 O ARG A 35 0.350 15.171 -3.901 1.00 0.00 O ATOM 520 CB ARG A 35 -0.059 11.830 -3.825 1.00 0.00 C ATOM 521 CG ARG A 35 0.541 10.904 -4.894 1.00 0.00 C ATOM 522 CD ARG A 35 1.565 9.910 -4.339 1.00 0.00 C ATOM 523 NE ARG A 35 2.318 9.262 -5.421 1.00 0.00 N ATOM 524 CZ ARG A 35 1.874 8.281 -6.226 1.00 0.00 C ATOM 525 NH1 ARG A 35 0.664 7.730 -6.056 1.00 0.00 N ATOM 526 NH2 ARG A 35 2.658 7.844 -7.220 1.00 0.00 N ATOM 0 H ARG A 35 1.325 11.586 -1.763 1.00 0.00 H new ATOM 0 HA ARG A 35 1.675 13.053 -4.102 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.381 11.229 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.949 12.311 -4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.264 10.351 -5.377 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.017 11.512 -5.663 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.254 10.428 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.055 9.153 -3.744 1.00 0.00 H new ATOM 0 HE ARG A 35 3.272 9.588 -5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.057 8.054 -5.303 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.350 6.987 -6.680 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.581 8.255 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.332 7.100 -7.837 1.00 0.00 H new ATOM 540 N CYS A 36 -0.631 14.330 -2.055 1.00 0.00 N ATOM 541 CA CYS A 36 -1.385 15.540 -1.751 1.00 0.00 C ATOM 542 C CYS A 36 -0.455 16.708 -1.412 1.00 0.00 C ATOM 543 O CYS A 36 -0.632 17.807 -1.934 1.00 0.00 O ATOM 544 CB CYS A 36 -2.389 15.275 -0.624 1.00 0.00 C ATOM 545 SG CYS A 36 -3.645 14.019 -0.975 1.00 0.00 S ATOM 0 H CYS A 36 -0.779 13.570 -1.391 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.944 15.826 -2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.837 14.973 0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.894 16.211 -0.384 1.00 0.00 H new ATOM 550 N LYS A 37 0.537 16.473 -0.547 1.00 0.00 N ATOM 551 CA LYS A 37 1.482 17.478 -0.077 1.00 0.00 C ATOM 552 C LYS A 37 2.325 18.055 -1.219 1.00 0.00 C ATOM 553 O LYS A 37 2.675 19.234 -1.177 1.00 0.00 O ATOM 554 CB LYS A 37 2.344 16.858 1.027 1.00 0.00 C ATOM 555 CG LYS A 37 3.354 17.839 1.628 1.00 0.00 C ATOM 556 CD LYS A 37 3.934 17.341 2.961 1.00 0.00 C ATOM 557 CE LYS A 37 4.597 15.958 2.883 1.00 0.00 C ATOM 558 NZ LYS A 37 3.626 14.858 3.034 1.00 0.00 N ATOM 0 H LYS A 37 0.705 15.550 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 37 0.933 18.326 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.695 16.485 1.819 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.879 15.999 0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.166 17.999 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.871 18.804 1.783 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.668 18.064 3.317 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.135 17.307 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.109 15.858 1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.356 15.878 3.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.110 14.017 3.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.874 15.147 3.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.209 14.633 2.108 1.00 0.00 H new ATOM 572 N ALA A 38 2.630 17.249 -2.245 1.00 0.00 N ATOM 573 CA ALA A 38 3.298 17.715 -3.455 1.00 0.00 C ATOM 574 C ALA A 38 2.482 18.795 -4.178 1.00 0.00 C ATOM 575 O ALA A 38 3.066 19.644 -4.849 1.00 0.00 O ATOM 576 CB ALA A 38 3.579 16.533 -4.386 1.00 0.00 C ATOM 0 H ALA A 38 2.417 16.252 -2.253 1.00 0.00 H new ATOM 0 HA ALA A 38 4.244 18.170 -3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.078 16.890 -5.287 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.220 15.813 -3.877 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.639 16.053 -4.658 1.00 0.00 H new ATOM 582 N ARG A 39 1.149 18.771 -4.030 1.00 0.00 N ATOM 583 CA ARG A 39 0.236 19.785 -4.547 1.00 0.00 C ATOM 584 C ARG A 39 -0.236 20.742 -3.441 1.00 0.00 C ATOM 585 O ARG A 39 -1.177 21.502 -3.660 1.00 0.00 O ATOM 586 CB ARG A 39 -0.962 19.091 -5.214 1.00 0.00 C ATOM 587 CG ARG A 39 -0.568 18.113 -6.332 1.00 0.00 C ATOM 588 CD ARG A 39 0.293 18.754 -7.430 1.00 0.00 C ATOM 589 NE ARG A 39 -0.280 20.015 -7.920 1.00 0.00 N ATOM 590 CZ ARG A 39 -1.325 20.127 -8.757 1.00 0.00 C ATOM 591 NH1 ARG A 39 -1.944 19.040 -9.240 1.00 0.00 N ATOM 592 NH2 ARG A 39 -1.755 21.344 -9.114 1.00 0.00 N ATOM 0 H ARG A 39 0.669 18.021 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 39 0.767 20.388 -5.284 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.527 18.551 -4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.627 19.850 -5.626 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.023 17.276 -5.896 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.473 17.705 -6.782 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.295 18.939 -7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.397 18.057 -8.261 1.00 0.00 H new ATOM 0 HE ARG A 39 0.153 20.880 -7.597 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.623 18.109 -8.973 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.736 19.144 -9.874 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.290 22.176 -8.751 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.548 21.439 -9.749 1.00 0.00 H new ATOM 606 N GLN A 40 0.409 20.715 -2.265 1.00 0.00 N ATOM 607 CA GLN A 40 0.104 21.548 -1.107 1.00 0.00 C ATOM 608 C GLN A 40 -1.336 21.324 -0.633 1.00 0.00 C ATOM 609 O GLN A 40 -2.086 22.274 -0.413 1.00 0.00 O ATOM 610 CB GLN A 40 0.434 23.030 -1.370 1.00 0.00 C ATOM 611 CG GLN A 40 1.934 23.299 -1.564 1.00 0.00 C ATOM 612 CD GLN A 40 2.482 22.741 -2.876 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.226 23.294 -3.943 1.00 0.00 O ATOM 614 NE2 GLN A 40 3.237 21.643 -2.806 1.00 0.00 N ATOM 0 H GLN A 40 1.190 20.082 -2.095 1.00 0.00 H new ATOM 0 HA GLN A 40 0.751 21.241 -0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.104 23.362 -2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 40 0.071 23.629 -0.535 1.00 0.00 H new ATOM 0 HG2 GLN A 40 2.111 24.374 -1.532 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.485 22.861 -0.732 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.428 21.212 -1.901 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.623 21.235 -3.657 1.00 0.00 H new ATOM 623 N LEU A 41 -1.704 20.048 -0.469 1.00 0.00 N ATOM 624 CA LEU A 41 -2.984 19.588 0.049 1.00 0.00 C ATOM 625 C LEU A 41 -2.718 18.492 1.085 1.00 0.00 C ATOM 626 O LEU A 41 -1.591 18.017 1.216 1.00 0.00 O ATOM 627 CB LEU A 41 -3.849 19.048 -1.101 1.00 0.00 C ATOM 628 CG LEU A 41 -4.216 20.084 -2.176 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.883 19.373 -3.359 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.169 21.158 -1.641 1.00 0.00 C ATOM 0 H LEU A 41 -1.082 19.276 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.522 20.412 0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.320 18.223 -1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.768 18.638 -0.683 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.295 20.576 -2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.144 20.105 -4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.194 18.641 -3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.786 18.867 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.400 21.868 -2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.090 20.688 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.696 21.684 -0.811 1.00 0.00 H new ATOM 642 N GLU A 42 -3.762 18.092 1.818 1.00 0.00 N ATOM 643 CA GLU A 42 -3.707 17.079 2.862 1.00 0.00 C ATOM 644 C GLU A 42 -4.670 15.943 2.521 1.00 0.00 C ATOM 645 O GLU A 42 -5.760 16.183 2.005 1.00 0.00 O ATOM 646 CB GLU A 42 -4.060 17.709 4.217 1.00 0.00 C ATOM 647 CG GLU A 42 -3.194 18.933 4.552 1.00 0.00 C ATOM 648 CD GLU A 42 -1.696 18.638 4.500 1.00 0.00 C ATOM 649 OE1 GLU A 42 -1.290 17.626 5.111 1.00 0.00 O ATOM 650 OE2 GLU A 42 -0.982 19.434 3.852 1.00 0.00 O ATOM 0 H GLU A 42 -4.697 18.481 1.692 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.698 16.672 2.927 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.110 18.003 4.213 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.942 16.961 5.001 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.425 19.737 3.853 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.453 19.293 5.548 1.00 0.00 H new ATOM 657 N LEU A 43 -4.257 14.704 2.807 1.00 0.00 N ATOM 658 CA LEU A 43 -5.013 13.502 2.493 1.00 0.00 C ATOM 659 C LEU A 43 -6.156 13.307 3.492 1.00 0.00 C ATOM 660 O LEU A 43 -5.956 13.455 4.697 1.00 0.00 O ATOM 661 CB LEU A 43 -4.055 12.300 2.533 1.00 0.00 C ATOM 662 CG LEU A 43 -4.688 10.971 2.087 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.900 10.950 0.570 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.776 9.807 2.485 1.00 0.00 C ATOM 0 H LEU A 43 -3.370 14.512 3.272 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.453 13.594 1.500 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.197 12.513 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.676 12.186 3.549 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.656 10.870 2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.349 10.000 0.278 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.562 11.767 0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.940 11.067 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.227 8.867 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.805 9.924 2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.646 9.800 3.567 1.00 0.00 H new ATOM 676 N ASN A 44 -7.342 12.943 2.988 1.00 0.00 N ATOM 677 CA ASN A 44 -8.464 12.500 3.802 1.00 0.00 C ATOM 678 C ASN A 44 -8.319 10.988 3.953 1.00 0.00 C ATOM 679 O ASN A 44 -8.429 10.266 2.968 1.00 0.00 O ATOM 680 CB ASN A 44 -9.790 12.857 3.113 1.00 0.00 C ATOM 681 CG ASN A 44 -11.018 12.321 3.858 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.914 11.763 4.949 1.00 0.00 O ATOM 683 ND2 ASN A 44 -12.200 12.490 3.265 1.00 0.00 N ATOM 0 H ASN A 44 -7.545 12.951 1.988 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.467 12.987 4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.868 13.941 3.028 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.785 12.458 2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -13.050 12.152 3.717 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.254 12.957 2.360 1.00 0.00 H new ATOM 690 N GLU A 45 -8.063 10.516 5.177 1.00 0.00 N ATOM 691 CA GLU A 45 -7.761 9.121 5.474 1.00 0.00 C ATOM 692 C GLU A 45 -8.818 8.145 4.940 1.00 0.00 C ATOM 693 O GLU A 45 -8.465 7.049 4.510 1.00 0.00 O ATOM 694 CB GLU A 45 -7.586 8.970 6.993 1.00 0.00 C ATOM 695 CG GLU A 45 -7.118 7.566 7.395 1.00 0.00 C ATOM 696 CD GLU A 45 -6.887 7.477 8.900 1.00 0.00 C ATOM 697 OE1 GLU A 45 -7.882 7.222 9.614 1.00 0.00 O ATOM 698 OE2 GLU A 45 -5.722 7.667 9.311 1.00 0.00 O ATOM 0 H GLU A 45 -8.061 11.111 6.005 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.838 8.858 4.958 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.863 9.705 7.347 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.532 9.189 7.488 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.864 6.830 7.094 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.197 7.321 6.867 1.00 0.00 H new ATOM 705 N ARG A 46 -10.102 8.525 4.968 1.00 0.00 N ATOM 706 CA ARG A 46 -11.198 7.606 4.690 1.00 0.00 C ATOM 707 C ARG A 46 -11.378 7.374 3.191 1.00 0.00 C ATOM 708 O ARG A 46 -11.478 6.226 2.763 1.00 0.00 O ATOM 709 CB ARG A 46 -12.501 8.146 5.295 1.00 0.00 C ATOM 710 CG ARG A 46 -12.515 8.131 6.830 1.00 0.00 C ATOM 711 CD ARG A 46 -12.351 6.710 7.380 1.00 0.00 C ATOM 712 NE ARG A 46 -12.815 6.612 8.768 1.00 0.00 N ATOM 713 CZ ARG A 46 -12.939 5.458 9.445 1.00 0.00 C ATOM 714 NH1 ARG A 46 -12.599 4.290 8.879 1.00 0.00 N ATOM 715 NH2 ARG A 46 -13.408 5.474 10.699 1.00 0.00 N ATOM 0 H ARG A 46 -10.403 9.475 5.184 1.00 0.00 H new ATOM 0 HA ARG A 46 -10.950 6.648 5.147 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.658 9.167 4.948 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.337 7.552 4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -11.712 8.763 7.208 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.452 8.556 7.190 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -12.911 6.012 6.758 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -11.303 6.416 7.324 1.00 0.00 H new ATOM 0 HE ARG A 46 -13.060 7.477 9.251 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -12.242 4.271 7.924 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -12.698 3.421 9.404 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -13.669 6.359 11.135 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -13.505 4.602 11.219 1.00 0.00 H new ATOM 729 N THR A 47 -11.429 8.450 2.401 1.00 0.00 N ATOM 730 CA THR A 47 -11.650 8.378 0.960 1.00 0.00 C ATOM 731 C THR A 47 -10.330 8.252 0.194 1.00 0.00 C ATOM 732 O THR A 47 -10.322 7.766 -0.935 1.00 0.00 O ATOM 733 CB THR A 47 -12.403 9.633 0.497 1.00 0.00 C ATOM 734 OG1 THR A 47 -11.637 10.787 0.776 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.773 9.756 1.174 1.00 0.00 C ATOM 0 H THR A 47 -11.317 9.402 2.750 1.00 0.00 H new ATOM 0 HA THR A 47 -12.243 7.488 0.750 1.00 0.00 H new ATOM 0 HB THR A 47 -12.562 9.542 -0.578 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.124 11.583 0.476 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.274 10.657 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.379 8.884 0.930 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.641 9.815 2.254 1.00 0.00 H new ATOM 743 N CYS A 48 -9.229 8.711 0.800 1.00 0.00 N ATOM 744 CA CYS A 48 -7.932 8.887 0.167 1.00 0.00 C ATOM 745 C CYS A 48 -8.061 9.783 -1.062 1.00 0.00 C ATOM 746 O CYS A 48 -7.653 9.424 -2.165 1.00 0.00 O ATOM 747 CB CYS A 48 -7.214 7.554 -0.060 1.00 0.00 C ATOM 748 SG CYS A 48 -6.506 6.892 1.468 1.00 0.00 S ATOM 0 H CYS A 48 -9.225 8.979 1.784 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.266 9.418 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.916 6.831 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.422 7.690 -0.796 1.00 0.00 H new ATOM 753 N ARG A 49 -8.628 10.971 -0.823 1.00 0.00 N ATOM 754 CA ARG A 49 -8.696 12.099 -1.738 1.00 0.00 C ATOM 755 C ARG A 49 -8.025 13.286 -1.051 1.00 0.00 C ATOM 756 O ARG A 49 -7.971 13.342 0.178 1.00 0.00 O ATOM 757 CB ARG A 49 -10.160 12.429 -2.071 1.00 0.00 C ATOM 758 CG ARG A 49 -10.937 11.309 -2.784 1.00 0.00 C ATOM 759 CD ARG A 49 -10.525 11.119 -4.249 1.00 0.00 C ATOM 760 NE ARG A 49 -9.217 10.468 -4.359 1.00 0.00 N ATOM 761 CZ ARG A 49 -8.385 10.533 -5.409 1.00 0.00 C ATOM 762 NH1 ARG A 49 -8.737 11.164 -6.538 1.00 0.00 N ATOM 763 NH2 ARG A 49 -7.182 9.952 -5.318 1.00 0.00 N ATOM 0 H ARG A 49 -9.076 11.175 0.070 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.190 11.864 -2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.679 12.678 -1.146 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.181 13.320 -2.698 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.785 10.373 -2.247 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.003 11.532 -2.740 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.275 10.519 -4.764 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.494 12.088 -4.748 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.910 9.912 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.653 11.607 -6.610 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.089 11.202 -7.325 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.912 9.470 -4.460 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.536 9.991 -6.106 1.00 0.00 H new ATOM 777 N CYS A 50 -7.513 14.234 -1.842 1.00 0.00 N ATOM 778 CA CYS A 50 -6.805 15.394 -1.323 1.00 0.00 C ATOM 779 C CYS A 50 -7.799 16.524 -1.056 1.00 0.00 C ATOM 780 O CYS A 50 -8.749 16.712 -1.815 1.00 0.00 O ATOM 781 CB CYS A 50 -5.729 15.843 -2.315 1.00 0.00 C ATOM 782 SG CYS A 50 -4.483 14.604 -2.758 1.00 0.00 S ATOM 0 H CYS A 50 -7.581 14.213 -2.860 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.315 15.129 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.222 16.175 -3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.217 16.709 -1.896 1.00 0.00 H new ATOM 787 N ASP A 51 -7.571 17.264 0.033 1.00 0.00 N ATOM 788 CA ASP A 51 -8.409 18.358 0.503 1.00 0.00 C ATOM 789 C ASP A 51 -7.506 19.484 1.005 1.00 0.00 C ATOM 790 O ASP A 51 -6.344 19.249 1.329 1.00 0.00 O ATOM 791 CB ASP A 51 -9.323 17.833 1.621 1.00 0.00 C ATOM 792 CG ASP A 51 -10.220 18.917 2.217 1.00 0.00 C ATOM 793 OD1 ASP A 51 -10.926 19.577 1.424 1.00 0.00 O ATOM 794 OD2 ASP A 51 -10.186 19.071 3.458 1.00 0.00 O ATOM 0 H ASP A 51 -6.761 17.106 0.633 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.035 18.748 -0.300 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.946 17.030 1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -8.709 17.401 2.412 1.00 0.00 H new ATOM 799 N LYS A 52 -8.033 20.712 1.073 1.00 0.00 N ATOM 800 CA LYS A 52 -7.311 21.864 1.585 1.00 0.00 C ATOM 801 C LYS A 52 -6.836 21.619 3.027 1.00 0.00 C ATOM 802 O LYS A 52 -7.470 20.840 3.738 1.00 0.00 O ATOM 803 CB LYS A 52 -8.210 23.109 1.499 1.00 0.00 C ATOM 804 CG LYS A 52 -9.462 23.014 2.387 1.00 0.00 C ATOM 805 CD LYS A 52 -10.343 24.269 2.304 1.00 0.00 C ATOM 806 CE LYS A 52 -10.900 24.559 0.904 1.00 0.00 C ATOM 807 NZ LYS A 52 -11.658 23.420 0.359 1.00 0.00 N ATOM 0 H LYS A 52 -8.983 20.928 0.769 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.422 22.028 0.976 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -7.633 23.987 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.517 23.257 0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -10.048 22.144 2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.158 22.856 3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -11.176 24.160 2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.762 25.129 2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -11.546 25.436 0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.078 24.801 0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -12.100 23.696 -0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -11.014 22.620 0.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -12.396 23.139 1.035 1.00 0.00 H new ATOM 821 N PRO A 53 -5.742 22.270 3.463 1.00 0.00 N ATOM 822 CA PRO A 53 -5.294 22.324 4.853 1.00 0.00 C ATOM 823 C PRO A 53 -6.395 22.823 5.804 1.00 0.00 C ATOM 824 O PRO A 53 -6.443 23.999 6.162 1.00 0.00 O ATOM 825 CB PRO A 53 -4.066 23.248 4.849 1.00 0.00 C ATOM 826 CG PRO A 53 -3.517 23.105 3.434 1.00 0.00 C ATOM 827 CD PRO A 53 -4.779 22.923 2.593 1.00 0.00 C ATOM 0 HA PRO A 53 -5.045 21.331 5.228 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.339 24.280 5.071 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.333 22.944 5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.952 23.986 3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.846 22.250 3.346 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.157 23.883 2.242 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.576 22.318 1.709 1.00 0.00 H new