USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 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= 0.38 K(o=0.38,f=-7.2!) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 LYS NZ :NH3+ -151:sc= 1.26 (180deg=0.346) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.816 K(o=2.1,f=-5.8!) USER MOD Single : A 11 SER OG : rot 150:sc= 0.0474 USER MOD Single : A 16 HIS : no HD1:sc= -0.68 X(o=-0.68,f=-1.1) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -58:sc= 0.496 USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0397) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.347 K(o=0.35,f=-5.1!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0284) USER MOD Single : A 40 GLN : amide:sc= 0.13 X(o=0.13,f=-0.015) USER MOD Single : A 52 LYS NZ :NH3+ -119:sc= -0.131 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -13.106 -10.960 -1.199 1.00 0.00 N ATOM 98 CA CYS A 7 -12.882 -10.162 -0.001 1.00 0.00 C ATOM 99 C CYS A 7 -13.686 -8.862 -0.052 1.00 0.00 C ATOM 100 O CYS A 7 -13.901 -8.289 -1.120 1.00 0.00 O ATOM 101 CB CYS A 7 -11.392 -9.861 0.162 1.00 0.00 C ATOM 102 SG CYS A 7 -10.401 -11.251 0.769 1.00 0.00 S ATOM 0 HA CYS A 7 -13.222 -10.736 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.993 -9.540 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -11.278 -9.023 0.850 1.00 0.00 H new ATOM 107 N GLY A 8 -14.128 -8.410 1.125 1.00 0.00 N ATOM 108 CA GLY A 8 -14.981 -7.246 1.279 1.00 0.00 C ATOM 109 C GLY A 8 -14.203 -5.944 1.085 1.00 0.00 C ATOM 110 O GLY A 8 -12.977 -5.959 0.964 1.00 0.00 O ATOM 0 H GLY A 8 -13.893 -8.858 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -15.796 -7.294 0.557 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -15.433 -7.255 2.271 1.00 0.00 H new ATOM 114 N PRO A 9 -14.911 -4.807 1.053 1.00 0.00 N ATOM 115 CA PRO A 9 -14.313 -3.507 0.841 1.00 0.00 C ATOM 116 C PRO A 9 -13.609 -3.034 2.113 1.00 0.00 C ATOM 117 O PRO A 9 -14.183 -3.067 3.200 1.00 0.00 O ATOM 118 CB PRO A 9 -15.469 -2.589 0.443 1.00 0.00 C ATOM 119 CG PRO A 9 -16.667 -3.204 1.168 1.00 0.00 C ATOM 120 CD PRO A 9 -16.356 -4.703 1.163 1.00 0.00 C ATOM 0 HA PRO A 9 -13.547 -3.519 0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -15.293 -1.560 0.757 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -15.617 -2.572 -0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.764 -2.817 2.183 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.603 -2.986 0.653 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -16.714 -5.180 2.076 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.849 -5.202 0.328 1.00 0.00 H new ATOM 128 N CYS A 10 -12.361 -2.583 1.959 1.00 0.00 N ATOM 129 CA CYS A 10 -11.605 -1.912 3.008 1.00 0.00 C ATOM 130 C CYS A 10 -12.246 -0.552 3.287 1.00 0.00 C ATOM 131 O CYS A 10 -12.412 -0.159 4.440 1.00 0.00 O ATOM 132 CB CYS A 10 -10.155 -1.739 2.552 1.00 0.00 C ATOM 133 SG CYS A 10 -9.241 -3.282 2.285 1.00 0.00 S ATOM 0 H CYS A 10 -11.843 -2.678 1.085 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.616 -2.505 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.148 -1.166 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.625 -1.146 3.297 1.00 0.00 H new ATOM 138 N SER A 11 -12.620 0.147 2.208 1.00 0.00 N ATOM 139 CA SER A 11 -13.431 1.354 2.229 1.00 0.00 C ATOM 140 C SER A 11 -14.879 0.994 2.592 1.00 0.00 C ATOM 141 O SER A 11 -15.174 -0.142 2.961 1.00 0.00 O ATOM 142 CB SER A 11 -13.342 1.988 0.834 1.00 0.00 C ATOM 143 OG SER A 11 -13.951 3.261 0.776 1.00 0.00 O ATOM 0 H SER A 11 -12.352 -0.130 1.264 1.00 0.00 H new ATOM 0 HA SER A 11 -13.075 2.063 2.977 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.295 2.077 0.546 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.818 1.328 0.108 1.00 0.00 H new ATOM 0 HG SER A 11 -13.496 3.811 0.105 1.00 0.00 H new ATOM 149 N GLU A 12 -15.795 1.959 2.467 1.00 0.00 N ATOM 150 CA GLU A 12 -17.221 1.703 2.608 1.00 0.00 C ATOM 151 C GLU A 12 -17.670 0.781 1.472 1.00 0.00 C ATOM 152 O GLU A 12 -18.219 -0.290 1.720 1.00 0.00 O ATOM 153 CB GLU A 12 -18.005 3.020 2.587 1.00 0.00 C ATOM 154 CG GLU A 12 -17.662 3.924 3.774 1.00 0.00 C ATOM 155 CD GLU A 12 -18.515 5.189 3.743 1.00 0.00 C ATOM 156 OE1 GLU A 12 -19.646 5.126 4.273 1.00 0.00 O ATOM 157 OE2 GLU A 12 -18.024 6.194 3.185 1.00 0.00 O ATOM 0 H GLU A 12 -15.565 2.932 2.266 1.00 0.00 H new ATOM 0 HA GLU A 12 -17.417 1.218 3.564 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -17.795 3.550 1.658 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -19.073 2.804 2.596 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -17.829 3.388 4.708 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -16.605 4.189 3.744 1.00 0.00 H new ATOM 164 N ARG A 13 -17.412 1.212 0.230 1.00 0.00 N ATOM 165 CA ARG A 13 -17.653 0.454 -0.990 1.00 0.00 C ATOM 166 C ARG A 13 -16.459 0.658 -1.921 1.00 0.00 C ATOM 167 O ARG A 13 -15.777 -0.295 -2.294 1.00 0.00 O ATOM 168 CB ARG A 13 -18.942 0.913 -1.697 1.00 0.00 C ATOM 169 CG ARG A 13 -20.199 0.873 -0.814 1.00 0.00 C ATOM 170 CD ARG A 13 -20.480 2.240 -0.179 1.00 0.00 C ATOM 171 NE ARG A 13 -21.480 2.138 0.890 1.00 0.00 N ATOM 172 CZ ARG A 13 -21.807 3.138 1.727 1.00 0.00 C ATOM 173 NH1 ARG A 13 -21.248 4.350 1.603 1.00 0.00 N ATOM 174 NH2 ARG A 13 -22.702 2.920 2.700 1.00 0.00 N ATOM 0 H ARG A 13 -17.015 2.134 0.048 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.775 -0.599 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.800 1.931 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.107 0.283 -2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -21.056 0.565 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -20.072 0.126 -0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -19.555 2.653 0.224 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -20.832 2.933 -0.944 1.00 0.00 H new ATOM 0 HE ARG A 13 -21.961 1.246 1.006 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -20.564 4.523 0.866 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -21.506 5.099 2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -23.130 2.000 2.802 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -22.955 3.674 3.339 1.00 0.00 H new ATOM 188 N ARG A 14 -16.228 1.922 -2.293 1.00 0.00 N ATOM 189 CA ARG A 14 -15.214 2.339 -3.247 1.00 0.00 C ATOM 190 C ARG A 14 -13.811 2.252 -2.642 1.00 0.00 C ATOM 191 O ARG A 14 -13.293 3.238 -2.119 1.00 0.00 O ATOM 192 CB ARG A 14 -15.563 3.752 -3.743 1.00 0.00 C ATOM 193 CG ARG A 14 -14.478 4.341 -4.654 1.00 0.00 C ATOM 194 CD ARG A 14 -15.068 5.284 -5.704 1.00 0.00 C ATOM 195 NE ARG A 14 -15.801 4.529 -6.726 1.00 0.00 N ATOM 196 CZ ARG A 14 -16.399 5.065 -7.800 1.00 0.00 C ATOM 197 NH1 ARG A 14 -16.423 6.393 -7.982 1.00 0.00 N ATOM 198 NH2 ARG A 14 -16.974 4.259 -8.702 1.00 0.00 N ATOM 0 H ARG A 14 -16.765 2.705 -1.920 1.00 0.00 H new ATOM 0 HA ARG A 14 -15.205 1.664 -4.103 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.509 3.720 -4.284 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -15.708 4.409 -2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -13.749 4.881 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -13.943 3.532 -5.152 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -15.736 5.999 -5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -14.270 5.859 -6.173 1.00 0.00 H new ATOM 0 HE ARG A 14 -15.860 3.517 -6.611 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -15.983 7.009 -7.299 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -16.881 6.787 -8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -16.954 3.248 -8.568 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -17.432 4.656 -9.523 1.00 0.00 H new ATOM 212 N LYS A 15 -13.193 1.066 -2.729 1.00 0.00 N ATOM 213 CA LYS A 15 -11.783 0.859 -2.418 1.00 0.00 C ATOM 214 C LYS A 15 -10.915 1.039 -3.673 1.00 0.00 C ATOM 215 O LYS A 15 -9.970 0.283 -3.889 1.00 0.00 O ATOM 216 CB LYS A 15 -11.565 -0.498 -1.730 1.00 0.00 C ATOM 217 CG LYS A 15 -12.086 -1.693 -2.544 1.00 0.00 C ATOM 218 CD LYS A 15 -11.544 -3.009 -1.974 1.00 0.00 C ATOM 219 CE LYS A 15 -12.292 -4.210 -2.566 1.00 0.00 C ATOM 220 NZ LYS A 15 -11.938 -5.462 -1.876 1.00 0.00 N ATOM 0 H LYS A 15 -13.671 0.214 -3.022 1.00 0.00 H new ATOM 0 HA LYS A 15 -11.465 1.621 -1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.500 -0.634 -1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.060 -0.487 -0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.176 -1.704 -2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.784 -1.590 -3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.480 -3.094 -2.193 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.647 -3.010 -0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.367 -4.043 -2.491 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.057 -4.299 -3.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.030 -6.260 -2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.957 -5.406 -1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.577 -5.605 -1.068 1.00 0.00 H new ATOM 234 N HIS A 16 -11.230 2.038 -4.508 1.00 0.00 N ATOM 235 CA HIS A 16 -10.539 2.264 -5.773 1.00 0.00 C ATOM 236 C HIS A 16 -9.207 2.982 -5.543 1.00 0.00 C ATOM 237 O HIS A 16 -8.231 2.694 -6.233 1.00 0.00 O ATOM 238 CB HIS A 16 -11.430 3.055 -6.742 1.00 0.00 C ATOM 239 CG HIS A 16 -12.698 2.355 -7.176 1.00 0.00 C ATOM 240 ND1 HIS A 16 -13.166 1.183 -6.596 1.00 0.00 N ATOM 241 CD2 HIS A 16 -13.641 2.684 -8.121 1.00 0.00 C ATOM 242 CE1 HIS A 16 -14.343 0.890 -7.174 1.00 0.00 C ATOM 243 NE2 HIS A 16 -14.692 1.771 -8.112 1.00 0.00 N ATOM 0 H HIS A 16 -11.973 2.711 -4.320 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.325 1.295 -6.224 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -11.700 4.000 -6.271 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -10.846 3.297 -7.630 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -13.575 3.536 -8.781 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.943 0.032 -6.907 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -15.533 1.775 -8.689 1.00 0.00 H new ATOM 251 N LEU A 17 -9.158 3.903 -4.571 1.00 0.00 N ATOM 252 CA LEU A 17 -7.975 4.694 -4.250 1.00 0.00 C ATOM 253 C LEU A 17 -7.053 3.920 -3.294 1.00 0.00 C ATOM 254 O LEU A 17 -6.484 4.497 -2.368 1.00 0.00 O ATOM 255 CB LEU A 17 -8.400 6.049 -3.653 1.00 0.00 C ATOM 256 CG LEU A 17 -9.310 6.879 -4.581 1.00 0.00 C ATOM 257 CD1 LEU A 17 -10.805 6.628 -4.329 1.00 0.00 C ATOM 258 CD2 LEU A 17 -9.054 8.373 -4.359 1.00 0.00 C ATOM 0 H LEU A 17 -9.959 4.119 -3.977 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.412 4.886 -5.163 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.920 5.874 -2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.507 6.629 -3.421 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.069 6.573 -5.599 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.397 7.239 -5.011 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -11.031 5.575 -4.497 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.050 6.892 -3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.700 8.955 -5.017 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.269 8.629 -3.321 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.011 8.600 -4.580 1.00 0.00 H new ATOM 270 N PHE A 18 -6.916 2.606 -3.516 1.00 0.00 N ATOM 271 CA PHE A 18 -6.211 1.683 -2.641 1.00 0.00 C ATOM 272 C PHE A 18 -5.563 0.578 -3.472 1.00 0.00 C ATOM 273 O PHE A 18 -5.933 0.354 -4.624 1.00 0.00 O ATOM 274 CB PHE A 18 -7.185 1.039 -1.641 1.00 0.00 C ATOM 275 CG PHE A 18 -7.872 1.964 -0.650 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.022 2.674 -1.039 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.493 1.954 0.706 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.786 3.370 -0.088 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.269 2.633 1.662 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.406 3.357 1.265 1.00 0.00 C ATOM 0 H PHE A 18 -7.309 2.149 -4.339 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.449 2.241 -2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.956 0.518 -2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.639 0.283 -1.076 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.320 2.684 -2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.604 1.423 1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.666 3.915 -0.396 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.990 2.598 2.705 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.985 3.901 1.996 1.00 0.00 H new ATOM 290 N VAL A 19 -4.606 -0.119 -2.852 1.00 0.00 N ATOM 291 CA VAL A 19 -4.005 -1.349 -3.338 1.00 0.00 C ATOM 292 C VAL A 19 -4.176 -2.379 -2.219 1.00 0.00 C ATOM 293 O VAL A 19 -3.873 -2.083 -1.063 1.00 0.00 O ATOM 294 CB VAL A 19 -2.536 -1.133 -3.751 1.00 0.00 C ATOM 295 CG1 VAL A 19 -2.463 -0.238 -4.996 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.659 -0.522 -2.648 1.00 0.00 C ATOM 0 H VAL A 19 -4.217 0.179 -1.957 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.492 -1.706 -4.246 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.140 -2.127 -3.958 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.420 -0.092 -5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.999 -0.713 -5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.918 0.728 -4.777 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.641 -0.402 -3.018 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.059 0.451 -2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.655 -1.181 -1.780 1.00 0.00 H new ATOM 306 N GLN A 20 -4.700 -3.565 -2.558 1.00 0.00 N ATOM 307 CA GLN A 20 -5.077 -4.593 -1.597 1.00 0.00 C ATOM 308 C GLN A 20 -4.109 -5.771 -1.669 1.00 0.00 C ATOM 309 O GLN A 20 -3.843 -6.292 -2.751 1.00 0.00 O ATOM 310 CB GLN A 20 -6.530 -5.021 -1.847 1.00 0.00 C ATOM 311 CG GLN A 20 -7.007 -6.011 -0.775 1.00 0.00 C ATOM 312 CD GLN A 20 -8.520 -6.219 -0.813 1.00 0.00 C ATOM 313 OE1 GLN A 20 -9.283 -5.260 -0.736 1.00 0.00 O ATOM 314 NE2 GLN A 20 -8.969 -7.470 -0.926 1.00 0.00 N ATOM 0 H GLN A 20 -4.874 -3.835 -3.526 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.015 -4.192 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.176 -4.143 -1.849 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.613 -5.479 -2.832 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.507 -6.969 -0.919 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.717 -5.645 0.210 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.309 -8.245 -0.988 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.972 -7.651 -0.951 1.00 0.00 H new ATOM 323 N ASP A 21 -3.594 -6.192 -0.507 1.00 0.00 N ATOM 324 CA ASP A 21 -2.737 -7.360 -0.388 1.00 0.00 C ATOM 325 C ASP A 21 -3.565 -8.614 -0.704 1.00 0.00 C ATOM 326 O ASP A 21 -4.652 -8.765 -0.153 1.00 0.00 O ATOM 327 CB ASP A 21 -2.165 -7.413 1.032 1.00 0.00 C ATOM 328 CG ASP A 21 -1.295 -8.648 1.238 1.00 0.00 C ATOM 329 OD1 ASP A 21 -1.887 -9.711 1.525 1.00 0.00 O ATOM 330 OD2 ASP A 21 -0.061 -8.513 1.099 1.00 0.00 O ATOM 0 H ASP A 21 -3.767 -5.721 0.381 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.906 -7.308 -1.091 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.576 -6.516 1.222 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.981 -7.417 1.754 1.00 0.00 H new ATOM 335 N PRO A 22 -3.089 -9.516 -1.578 1.00 0.00 N ATOM 336 CA PRO A 22 -3.891 -10.614 -2.098 1.00 0.00 C ATOM 337 C PRO A 22 -4.278 -11.642 -1.030 1.00 0.00 C ATOM 338 O PRO A 22 -5.420 -12.099 -1.023 1.00 0.00 O ATOM 339 CB PRO A 22 -3.057 -11.239 -3.220 1.00 0.00 C ATOM 340 CG PRO A 22 -1.620 -10.882 -2.844 1.00 0.00 C ATOM 341 CD PRO A 22 -1.775 -9.506 -2.200 1.00 0.00 C ATOM 0 HA PRO A 22 -4.849 -10.245 -2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.201 -12.318 -3.273 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.329 -10.833 -4.195 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.190 -11.607 -2.153 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.969 -10.850 -3.717 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.993 -9.327 -1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.699 -8.713 -2.944 1.00 0.00 H new ATOM 349 N GLN A 23 -3.349 -12.014 -0.139 1.00 0.00 N ATOM 350 CA GLN A 23 -3.545 -13.139 0.770 1.00 0.00 C ATOM 351 C GLN A 23 -4.213 -12.725 2.084 1.00 0.00 C ATOM 352 O GLN A 23 -4.936 -13.529 2.668 1.00 0.00 O ATOM 353 CB GLN A 23 -2.218 -13.882 0.994 1.00 0.00 C ATOM 354 CG GLN A 23 -1.217 -13.145 1.887 1.00 0.00 C ATOM 355 CD GLN A 23 0.133 -13.855 1.920 1.00 0.00 C ATOM 356 OE1 GLN A 23 0.479 -14.493 2.911 1.00 0.00 O ATOM 357 NE2 GLN A 23 0.904 -13.745 0.835 1.00 0.00 N ATOM 0 H GLN A 23 -2.450 -11.545 -0.032 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.241 -13.831 0.297 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.432 -14.855 1.437 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.753 -14.068 0.026 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.084 -12.126 1.523 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.616 -13.072 2.899 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.580 -13.206 0.032 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.816 -14.200 0.809 1.00 0.00 H new ATOM 366 N THR A 24 -3.985 -11.488 2.546 1.00 0.00 N ATOM 367 CA THR A 24 -4.538 -10.985 3.801 1.00 0.00 C ATOM 368 C THR A 24 -5.780 -10.119 3.569 1.00 0.00 C ATOM 369 O THR A 24 -6.583 -9.961 4.487 1.00 0.00 O ATOM 370 CB THR A 24 -3.474 -10.198 4.580 1.00 0.00 C ATOM 371 OG1 THR A 24 -3.192 -8.973 3.939 1.00 0.00 O ATOM 372 CG2 THR A 24 -2.175 -10.994 4.745 1.00 0.00 C ATOM 0 H THR A 24 -3.407 -10.807 2.053 1.00 0.00 H new ATOM 0 HA THR A 24 -4.844 -11.848 4.393 1.00 0.00 H new ATOM 0 HB THR A 24 -3.886 -10.008 5.571 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.883 -9.146 3.025 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.452 -10.398 5.302 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.380 -11.917 5.288 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.768 -11.234 3.763 1.00 0.00 H new ATOM 380 N CYS A 25 -5.930 -9.546 2.365 1.00 0.00 N ATOM 381 CA CYS A 25 -7.002 -8.622 2.008 1.00 0.00 C ATOM 382 C CYS A 25 -6.985 -7.345 2.856 1.00 0.00 C ATOM 383 O CYS A 25 -8.017 -6.697 3.025 1.00 0.00 O ATOM 384 CB CYS A 25 -8.359 -9.336 1.969 1.00 0.00 C ATOM 385 SG CYS A 25 -8.476 -10.561 0.638 1.00 0.00 S ATOM 0 H CYS A 25 -5.286 -9.722 1.594 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.819 -8.273 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.532 -9.829 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -9.149 -8.596 1.845 1.00 0.00 H new ATOM 390 N LYS A 26 -5.803 -6.966 3.359 1.00 0.00 N ATOM 391 CA LYS A 26 -5.566 -5.695 4.026 1.00 0.00 C ATOM 392 C LYS A 26 -5.137 -4.680 2.969 1.00 0.00 C ATOM 393 O LYS A 26 -4.301 -4.997 2.121 1.00 0.00 O ATOM 394 CB LYS A 26 -4.480 -5.863 5.096 1.00 0.00 C ATOM 395 CG LYS A 26 -4.921 -6.839 6.193 1.00 0.00 C ATOM 396 CD LYS A 26 -3.824 -6.973 7.256 1.00 0.00 C ATOM 397 CE LYS A 26 -4.173 -8.027 8.312 1.00 0.00 C ATOM 398 NZ LYS A 26 -5.390 -7.676 9.065 1.00 0.00 N ATOM 0 H LYS A 26 -4.971 -7.554 3.308 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.471 -5.346 4.523 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.563 -6.225 4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.251 -4.894 5.540 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.843 -6.486 6.654 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.136 -7.815 5.757 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.883 -7.240 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.671 -6.010 7.742 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.313 -8.993 7.827 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.338 -8.136 9.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.541 -8.371 9.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.280 -6.729 9.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.208 -7.680 8.423 1.00 0.00 H new ATOM 412 N CYS A 27 -5.710 -3.471 3.011 1.00 0.00 N ATOM 413 CA CYS A 27 -5.441 -2.429 2.030 1.00 0.00 C ATOM 414 C CYS A 27 -4.472 -1.377 2.558 1.00 0.00 C ATOM 415 O CYS A 27 -4.366 -1.156 3.763 1.00 0.00 O ATOM 416 CB CYS A 27 -6.735 -1.736 1.602 1.00 0.00 C ATOM 417 SG CYS A 27 -7.960 -2.772 0.774 1.00 0.00 S ATOM 0 H CYS A 27 -6.375 -3.193 3.732 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.983 -2.924 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.198 -1.299 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.478 -0.912 0.937 1.00 0.00 H new ATOM 422 N SER A 28 -3.796 -0.716 1.613 1.00 0.00 N ATOM 423 CA SER A 28 -2.989 0.473 1.822 1.00 0.00 C ATOM 424 C SER A 28 -3.431 1.482 0.765 1.00 0.00 C ATOM 425 O SER A 28 -3.730 1.090 -0.362 1.00 0.00 O ATOM 426 CB SER A 28 -1.503 0.139 1.670 1.00 0.00 C ATOM 427 OG SER A 28 -1.132 -0.867 2.589 1.00 0.00 O ATOM 0 H SER A 28 -3.802 -1.016 0.638 1.00 0.00 H new ATOM 0 HA SER A 28 -3.124 0.876 2.826 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.300 -0.195 0.653 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.903 1.033 1.837 1.00 0.00 H new ATOM 0 HG SER A 28 -0.180 -1.074 2.481 1.00 0.00 H new ATOM 433 N CYS A 29 -3.495 2.770 1.117 1.00 0.00 N ATOM 434 CA CYS A 29 -3.976 3.787 0.193 1.00 0.00 C ATOM 435 C CYS A 29 -2.973 4.029 -0.931 1.00 0.00 C ATOM 436 O CYS A 29 -1.767 4.102 -0.700 1.00 0.00 O ATOM 437 CB CYS A 29 -4.338 5.083 0.919 1.00 0.00 C ATOM 438 SG CYS A 29 -5.929 4.971 1.768 1.00 0.00 S ATOM 0 H CYS A 29 -3.220 3.126 2.032 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.893 3.412 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.558 5.322 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.368 5.903 0.201 1.00 0.00 H new ATOM 443 N LYS A 30 -3.500 4.149 -2.153 1.00 0.00 N ATOM 444 CA LYS A 30 -2.740 4.412 -3.363 1.00 0.00 C ATOM 445 C LYS A 30 -2.234 5.856 -3.337 1.00 0.00 C ATOM 446 O LYS A 30 -1.076 6.123 -3.652 1.00 0.00 O ATOM 447 CB LYS A 30 -3.660 4.142 -4.561 1.00 0.00 C ATOM 448 CG LYS A 30 -2.920 4.165 -5.903 1.00 0.00 C ATOM 449 CD LYS A 30 -3.889 4.019 -7.086 1.00 0.00 C ATOM 450 CE LYS A 30 -4.682 2.706 -7.048 1.00 0.00 C ATOM 451 NZ LYS A 30 -5.490 2.532 -8.266 1.00 0.00 N ATOM 0 H LYS A 30 -4.502 4.062 -2.325 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.866 3.765 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.138 3.171 -4.433 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.454 4.889 -4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.367 5.099 -5.998 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.188 3.358 -5.930 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.585 4.858 -7.085 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.327 4.072 -8.018 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.995 1.867 -6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.333 2.697 -6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.014 1.635 -8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.162 3.321 -8.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.866 2.516 -9.098 1.00 0.00 H new ATOM 465 N ASN A 31 -3.120 6.777 -2.944 1.00 0.00 N ATOM 466 CA ASN A 31 -2.830 8.188 -2.763 1.00 0.00 C ATOM 467 C ASN A 31 -2.148 8.391 -1.409 1.00 0.00 C ATOM 468 O ASN A 31 -2.442 7.666 -0.459 1.00 0.00 O ATOM 469 CB ASN A 31 -4.158 8.945 -2.833 1.00 0.00 C ATOM 470 CG ASN A 31 -4.014 10.463 -2.781 1.00 0.00 C ATOM 471 OD1 ASN A 31 -2.949 11.016 -3.050 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.113 11.134 -2.444 1.00 0.00 N ATOM 0 H ASN A 31 -4.091 6.544 -2.738 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.158 8.560 -3.536 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.672 8.671 -3.754 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.792 8.622 -2.007 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.095 12.153 -2.400 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.973 10.629 -2.230 1.00 0.00 H new ATOM 479 N THR A 32 -1.239 9.371 -1.324 1.00 0.00 N ATOM 480 CA THR A 32 -0.464 9.655 -0.122 1.00 0.00 C ATOM 481 C THR A 32 -0.354 11.163 0.104 1.00 0.00 C ATOM 482 O THR A 32 -0.533 11.956 -0.821 1.00 0.00 O ATOM 483 CB THR A 32 0.934 9.023 -0.221 1.00 0.00 C ATOM 484 OG1 THR A 32 1.642 9.563 -1.316 1.00 0.00 O ATOM 485 CG2 THR A 32 0.879 7.498 -0.356 1.00 0.00 C ATOM 0 H THR A 32 -1.023 9.994 -2.102 1.00 0.00 H new ATOM 0 HA THR A 32 -0.982 9.217 0.731 1.00 0.00 H new ATOM 0 HB THR A 32 1.450 9.258 0.710 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.531 9.153 -1.365 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.892 7.102 -0.422 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.380 7.073 0.515 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.326 7.232 -1.257 1.00 0.00 H new ATOM 493 N ASP A 33 -0.033 11.543 1.348 1.00 0.00 N ATOM 494 CA ASP A 33 0.216 12.923 1.748 1.00 0.00 C ATOM 495 C ASP A 33 1.348 13.564 0.945 1.00 0.00 C ATOM 496 O ASP A 33 1.380 14.783 0.836 1.00 0.00 O ATOM 497 CB ASP A 33 0.540 12.993 3.245 1.00 0.00 C ATOM 498 CG ASP A 33 -0.674 12.652 4.101 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.444 13.593 4.394 1.00 0.00 O ATOM 500 OD2 ASP A 33 -0.813 11.457 4.441 1.00 0.00 O ATOM 0 H ASP A 33 0.061 10.880 2.117 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.695 13.485 1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.352 12.303 3.474 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.892 13.994 3.495 1.00 0.00 H new ATOM 505 N SER A 34 2.269 12.768 0.387 1.00 0.00 N ATOM 506 CA SER A 34 3.346 13.274 -0.454 1.00 0.00 C ATOM 507 C SER A 34 2.780 13.933 -1.714 1.00 0.00 C ATOM 508 O SER A 34 3.132 15.071 -2.023 1.00 0.00 O ATOM 509 CB SER A 34 4.304 12.135 -0.813 1.00 0.00 C ATOM 510 OG SER A 34 4.869 11.582 0.358 1.00 0.00 O ATOM 0 H SER A 34 2.283 11.756 0.510 1.00 0.00 H new ATOM 0 HA SER A 34 3.901 14.033 0.098 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.770 11.363 -1.367 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.094 12.507 -1.465 1.00 0.00 H new ATOM 0 HG SER A 34 5.478 10.854 0.115 1.00 0.00 H new ATOM 516 N ARG A 35 1.899 13.221 -2.431 1.00 0.00 N ATOM 517 CA ARG A 35 1.261 13.740 -3.635 1.00 0.00 C ATOM 518 C ARG A 35 0.440 14.980 -3.295 1.00 0.00 C ATOM 519 O ARG A 35 0.530 15.996 -3.981 1.00 0.00 O ATOM 520 CB ARG A 35 0.354 12.687 -4.285 1.00 0.00 C ATOM 521 CG ARG A 35 1.064 11.349 -4.518 1.00 0.00 C ATOM 522 CD ARG A 35 0.350 10.511 -5.584 1.00 0.00 C ATOM 523 NE ARG A 35 -1.097 10.417 -5.348 1.00 0.00 N ATOM 524 CZ ARG A 35 -1.960 9.835 -6.198 1.00 0.00 C ATOM 525 NH1 ARG A 35 -1.521 9.170 -7.276 1.00 0.00 N ATOM 526 NH2 ARG A 35 -3.275 9.924 -5.967 1.00 0.00 N ATOM 0 H ARG A 35 1.614 12.272 -2.188 1.00 0.00 H new ATOM 0 HA ARG A 35 2.046 14.000 -4.345 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.517 12.524 -3.651 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.012 13.069 -5.238 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.093 11.531 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.106 10.791 -3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.527 10.950 -6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.778 9.509 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.469 10.818 -4.487 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.520 9.101 -7.460 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.188 8.733 -7.912 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.616 10.431 -5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.936 9.485 -6.608 1.00 0.00 H new ATOM 540 N CYS A 36 -0.359 14.888 -2.227 1.00 0.00 N ATOM 541 CA CYS A 36 -1.215 15.974 -1.790 1.00 0.00 C ATOM 542 C CYS A 36 -0.394 17.213 -1.439 1.00 0.00 C ATOM 543 O CYS A 36 -0.739 18.305 -1.876 1.00 0.00 O ATOM 544 CB CYS A 36 -2.100 15.520 -0.627 1.00 0.00 C ATOM 545 SG CYS A 36 -3.129 14.062 -0.946 1.00 0.00 S ATOM 0 H CYS A 36 -0.424 14.052 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.872 16.254 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.462 15.311 0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.751 16.347 -0.346 1.00 0.00 H new ATOM 550 N LYS A 37 0.695 17.054 -0.681 1.00 0.00 N ATOM 551 CA LYS A 37 1.581 18.144 -0.289 1.00 0.00 C ATOM 552 C LYS A 37 2.191 18.818 -1.518 1.00 0.00 C ATOM 553 O LYS A 37 2.266 20.044 -1.558 1.00 0.00 O ATOM 554 CB LYS A 37 2.655 17.607 0.664 1.00 0.00 C ATOM 555 CG LYS A 37 3.593 18.716 1.157 1.00 0.00 C ATOM 556 CD LYS A 37 4.547 18.223 2.255 1.00 0.00 C ATOM 557 CE LYS A 37 5.414 17.027 1.838 1.00 0.00 C ATOM 558 NZ LYS A 37 6.173 17.294 0.604 1.00 0.00 N ATOM 0 H LYS A 37 0.987 16.146 -0.318 1.00 0.00 H new ATOM 0 HA LYS A 37 1.008 18.908 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.175 17.131 1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.238 16.838 0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.174 19.098 0.318 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.001 19.547 1.539 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.198 19.045 2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.963 17.947 3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.107 16.784 2.644 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.779 16.154 1.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.795 16.486 0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.512 17.433 -0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.749 18.151 0.729 1.00 0.00 H new ATOM 572 N ALA A 38 2.603 18.036 -2.526 1.00 0.00 N ATOM 573 CA ALA A 38 3.073 18.572 -3.799 1.00 0.00 C ATOM 574 C ALA A 38 1.998 19.421 -4.494 1.00 0.00 C ATOM 575 O ALA A 38 2.332 20.351 -5.226 1.00 0.00 O ATOM 576 CB ALA A 38 3.556 17.435 -4.703 1.00 0.00 C ATOM 0 H ALA A 38 2.618 17.017 -2.476 1.00 0.00 H new ATOM 0 HA ALA A 38 3.914 19.235 -3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.904 17.846 -5.650 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.374 16.905 -4.215 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.734 16.743 -4.888 1.00 0.00 H new ATOM 582 N ARG A 39 0.716 19.125 -4.237 1.00 0.00 N ATOM 583 CA ARG A 39 -0.434 19.840 -4.782 1.00 0.00 C ATOM 584 C ARG A 39 -0.979 20.863 -3.769 1.00 0.00 C ATOM 585 O ARG A 39 -2.039 21.440 -4.001 1.00 0.00 O ATOM 586 CB ARG A 39 -1.527 18.817 -5.132 1.00 0.00 C ATOM 587 CG ARG A 39 -1.114 17.861 -6.260 1.00 0.00 C ATOM 588 CD ARG A 39 -1.995 16.606 -6.264 1.00 0.00 C ATOM 589 NE ARG A 39 -3.423 16.940 -6.320 1.00 0.00 N ATOM 590 CZ ARG A 39 -4.422 16.046 -6.241 1.00 0.00 C ATOM 591 NH1 ARG A 39 -4.163 14.734 -6.145 1.00 0.00 N ATOM 592 NH2 ARG A 39 -5.692 16.471 -6.260 1.00 0.00 N ATOM 0 H ARG A 39 0.448 18.355 -3.623 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.126 20.385 -5.674 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.772 18.236 -4.243 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.433 19.347 -5.426 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.194 18.370 -7.221 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.069 17.576 -6.136 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.734 15.982 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.794 16.019 -5.368 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.675 17.923 -6.427 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.198 14.404 -6.131 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.931 14.066 -6.086 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.895 17.468 -6.334 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.456 15.798 -6.200 1.00 0.00 H new ATOM 606 N GLN A 40 -0.258 21.101 -2.662 1.00 0.00 N ATOM 607 CA GLN A 40 -0.598 22.047 -1.605 1.00 0.00 C ATOM 608 C GLN A 40 -1.920 21.686 -0.914 1.00 0.00 C ATOM 609 O GLN A 40 -2.765 22.545 -0.670 1.00 0.00 O ATOM 610 CB GLN A 40 -0.572 23.495 -2.132 1.00 0.00 C ATOM 611 CG GLN A 40 0.625 23.805 -3.045 1.00 0.00 C ATOM 612 CD GLN A 40 1.963 23.396 -2.431 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.313 23.851 -1.345 1.00 0.00 O ATOM 614 NE2 GLN A 40 2.716 22.536 -3.121 1.00 0.00 N ATOM 0 H GLN A 40 0.618 20.612 -2.478 1.00 0.00 H new ATOM 0 HA GLN A 40 0.168 21.977 -0.833 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.494 23.688 -2.680 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.556 24.180 -1.284 1.00 0.00 H new ATOM 0 HG2 GLN A 40 0.494 23.288 -3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 40 0.642 24.873 -3.263 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.390 22.180 -4.020 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.617 22.235 -2.749 1.00 0.00 H new ATOM 623 N LEU A 41 -2.076 20.395 -0.601 1.00 0.00 N ATOM 624 CA LEU A 41 -3.214 19.775 0.064 1.00 0.00 C ATOM 625 C LEU A 41 -2.667 18.729 1.044 1.00 0.00 C ATOM 626 O LEU A 41 -1.453 18.579 1.173 1.00 0.00 O ATOM 627 CB LEU A 41 -4.116 19.110 -0.993 1.00 0.00 C ATOM 628 CG LEU A 41 -4.743 20.075 -2.014 1.00 0.00 C ATOM 629 CD1 LEU A 41 -5.402 19.269 -3.139 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.793 20.991 -1.375 1.00 0.00 C ATOM 0 H LEU A 41 -1.353 19.711 -0.825 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.807 20.513 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.530 18.365 -1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.917 18.576 -0.481 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.943 20.703 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.847 19.952 -3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.651 18.654 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.178 18.628 -2.721 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.208 21.654 -2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.592 20.385 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.327 21.586 -0.589 1.00 0.00 H new ATOM 642 N GLU A 42 -3.552 17.990 1.725 1.00 0.00 N ATOM 643 CA GLU A 42 -3.193 16.871 2.592 1.00 0.00 C ATOM 644 C GLU A 42 -4.184 15.727 2.378 1.00 0.00 C ATOM 645 O GLU A 42 -5.287 15.940 1.880 1.00 0.00 O ATOM 646 CB GLU A 42 -3.173 17.308 4.065 1.00 0.00 C ATOM 647 CG GLU A 42 -2.055 18.312 4.387 1.00 0.00 C ATOM 648 CD GLU A 42 -0.652 17.768 4.106 1.00 0.00 C ATOM 649 OE1 GLU A 42 -0.444 16.557 4.336 1.00 0.00 O ATOM 650 OE2 GLU A 42 0.195 18.579 3.672 1.00 0.00 O ATOM 0 H GLU A 42 -4.557 18.160 1.685 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.191 16.527 2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.135 17.753 4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.054 16.427 4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.210 19.218 3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.123 18.596 5.437 1.00 0.00 H new ATOM 657 N LEU A 43 -3.784 14.505 2.748 1.00 0.00 N ATOM 658 CA LEU A 43 -4.587 13.312 2.525 1.00 0.00 C ATOM 659 C LEU A 43 -5.744 13.252 3.523 1.00 0.00 C ATOM 660 O LEU A 43 -5.535 13.392 4.727 1.00 0.00 O ATOM 661 CB LEU A 43 -3.695 12.070 2.669 1.00 0.00 C ATOM 662 CG LEU A 43 -4.358 10.755 2.226 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.451 10.666 0.699 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.525 9.581 2.748 1.00 0.00 C ATOM 0 H LEU A 43 -2.893 14.322 3.210 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.007 13.343 1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.788 12.220 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.390 11.976 3.711 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.369 10.722 2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.924 9.725 0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.045 11.498 0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.450 10.711 0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.986 8.642 2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.516 9.641 2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.479 9.623 3.836 1.00 0.00 H new ATOM 676 N ASN A 44 -6.957 13.011 3.016 1.00 0.00 N ATOM 677 CA ASN A 44 -8.124 12.694 3.821 1.00 0.00 C ATOM 678 C ASN A 44 -8.105 11.178 3.964 1.00 0.00 C ATOM 679 O ASN A 44 -8.502 10.477 3.042 1.00 0.00 O ATOM 680 CB ASN A 44 -9.396 13.172 3.105 1.00 0.00 C ATOM 681 CG ASN A 44 -10.686 12.712 3.789 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.665 12.132 4.874 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.827 12.972 3.150 1.00 0.00 N ATOM 0 H ASN A 44 -7.151 13.033 2.015 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.111 13.184 4.795 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.388 14.261 3.054 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.386 12.805 2.079 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.717 12.688 3.560 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.810 13.455 2.252 1.00 0.00 H new ATOM 690 N GLU A 45 -7.631 10.677 5.108 1.00 0.00 N ATOM 691 CA GLU A 45 -7.337 9.265 5.334 1.00 0.00 C ATOM 692 C GLU A 45 -8.550 8.333 5.192 1.00 0.00 C ATOM 693 O GLU A 45 -8.366 7.120 5.115 1.00 0.00 O ATOM 694 CB GLU A 45 -6.682 9.096 6.712 1.00 0.00 C ATOM 695 CG GLU A 45 -5.348 9.848 6.801 1.00 0.00 C ATOM 696 CD GLU A 45 -4.680 9.618 8.152 1.00 0.00 C ATOM 697 OE1 GLU A 45 -5.001 10.386 9.084 1.00 0.00 O ATOM 698 OE2 GLU A 45 -3.862 8.675 8.230 1.00 0.00 O ATOM 0 H GLU A 45 -7.437 11.260 5.922 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.651 8.961 4.543 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.359 9.462 7.484 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.517 8.037 6.909 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.685 9.515 6.002 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.517 10.914 6.652 1.00 0.00 H new ATOM 705 N ARG A 46 -9.774 8.873 5.150 1.00 0.00 N ATOM 706 CA ARG A 46 -10.991 8.081 5.045 1.00 0.00 C ATOM 707 C ARG A 46 -11.196 7.640 3.595 1.00 0.00 C ATOM 708 O ARG A 46 -11.299 6.447 3.317 1.00 0.00 O ATOM 709 CB ARG A 46 -12.185 8.923 5.516 1.00 0.00 C ATOM 710 CG ARG A 46 -12.078 9.304 7.000 1.00 0.00 C ATOM 711 CD ARG A 46 -13.149 10.334 7.371 1.00 0.00 C ATOM 712 NE ARG A 46 -12.900 11.615 6.697 1.00 0.00 N ATOM 713 CZ ARG A 46 -13.721 12.676 6.718 1.00 0.00 C ATOM 714 NH1 ARG A 46 -14.876 12.640 7.396 1.00 0.00 N ATOM 715 NH2 ARG A 46 -13.375 13.784 6.050 1.00 0.00 N ATOM 0 H ARG A 46 -9.942 9.878 5.189 1.00 0.00 H new ATOM 0 HA ARG A 46 -10.907 7.194 5.673 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.248 9.829 4.914 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.107 8.366 5.351 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.192 8.414 7.619 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.088 9.711 7.206 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -14.133 9.957 7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -13.158 10.482 8.451 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.032 11.705 6.170 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -15.142 11.798 7.906 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -15.489 13.455 7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.496 13.814 5.533 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -13.990 14.597 6.058 1.00 0.00 H new ATOM 729 N THR A 47 -11.257 8.611 2.678 1.00 0.00 N ATOM 730 CA THR A 47 -11.503 8.393 1.257 1.00 0.00 C ATOM 731 C THR A 47 -10.193 8.222 0.480 1.00 0.00 C ATOM 732 O THR A 47 -10.195 7.693 -0.630 1.00 0.00 O ATOM 733 CB THR A 47 -12.303 9.581 0.706 1.00 0.00 C ATOM 734 OG1 THR A 47 -11.571 10.779 0.870 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.656 9.711 1.416 1.00 0.00 C ATOM 0 H THR A 47 -11.133 9.595 2.915 1.00 0.00 H new ATOM 0 HA THR A 47 -12.073 7.472 1.134 1.00 0.00 H new ATOM 0 HB THR A 47 -12.480 9.402 -0.355 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.089 11.531 0.514 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.202 10.561 1.006 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.235 8.800 1.265 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.494 9.865 2.483 1.00 0.00 H new ATOM 743 N CYS A 48 -9.086 8.692 1.065 1.00 0.00 N ATOM 744 CA CYS A 48 -7.768 8.804 0.467 1.00 0.00 C ATOM 745 C CYS A 48 -7.795 9.638 -0.810 1.00 0.00 C ATOM 746 O CYS A 48 -7.269 9.240 -1.847 1.00 0.00 O ATOM 747 CB CYS A 48 -7.077 7.440 0.386 1.00 0.00 C ATOM 748 SG CYS A 48 -6.502 6.913 2.024 1.00 0.00 S ATOM 0 H CYS A 48 -9.096 9.023 2.030 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.117 9.382 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.768 6.700 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.232 7.495 -0.301 1.00 0.00 H new ATOM 753 N ARG A 49 -8.397 10.827 -0.691 1.00 0.00 N ATOM 754 CA ARG A 49 -8.359 11.905 -1.668 1.00 0.00 C ATOM 755 C ARG A 49 -7.531 13.041 -1.069 1.00 0.00 C ATOM 756 O ARG A 49 -7.338 13.091 0.145 1.00 0.00 O ATOM 757 CB ARG A 49 -9.775 12.414 -1.959 1.00 0.00 C ATOM 758 CG ARG A 49 -10.638 11.363 -2.666 1.00 0.00 C ATOM 759 CD ARG A 49 -11.929 12.001 -3.187 1.00 0.00 C ATOM 760 NE ARG A 49 -12.673 12.672 -2.112 1.00 0.00 N ATOM 761 CZ ARG A 49 -13.762 12.206 -1.479 1.00 0.00 C ATOM 762 NH1 ARG A 49 -14.290 11.009 -1.776 1.00 0.00 N ATOM 763 NH2 ARG A 49 -14.333 12.956 -0.527 1.00 0.00 N ATOM 0 H ARG A 49 -8.949 11.069 0.132 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.923 11.547 -2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.254 12.704 -1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.717 13.309 -2.578 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.082 10.922 -3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.877 10.554 -1.976 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.690 12.721 -3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.557 11.234 -3.641 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.327 13.585 -1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -13.864 10.429 -2.498 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -15.118 10.679 -1.280 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.940 13.867 -0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -15.161 12.616 -0.037 1.00 0.00 H new ATOM 777 N CYS A 50 -7.057 13.966 -1.911 1.00 0.00 N ATOM 778 CA CYS A 50 -6.351 15.150 -1.444 1.00 0.00 C ATOM 779 C CYS A 50 -7.371 16.256 -1.191 1.00 0.00 C ATOM 780 O CYS A 50 -8.180 16.566 -2.064 1.00 0.00 O ATOM 781 CB CYS A 50 -5.301 15.599 -2.462 1.00 0.00 C ATOM 782 SG CYS A 50 -3.961 14.425 -2.788 1.00 0.00 S ATOM 0 H CYS A 50 -7.154 13.911 -2.925 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.824 14.919 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.805 15.815 -3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.862 16.534 -2.114 1.00 0.00 H new ATOM 787 N ASP A 51 -7.331 16.831 0.014 1.00 0.00 N ATOM 788 CA ASP A 51 -8.262 17.839 0.495 1.00 0.00 C ATOM 789 C ASP A 51 -7.492 18.898 1.282 1.00 0.00 C ATOM 790 O ASP A 51 -6.395 18.640 1.775 1.00 0.00 O ATOM 791 CB ASP A 51 -9.320 17.170 1.382 1.00 0.00 C ATOM 792 CG ASP A 51 -10.270 16.292 0.569 1.00 0.00 C ATOM 793 OD1 ASP A 51 -11.257 16.855 0.048 1.00 0.00 O ATOM 794 OD2 ASP A 51 -9.995 15.075 0.482 1.00 0.00 O ATOM 0 H ASP A 51 -6.618 16.593 0.704 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.763 18.320 -0.345 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.827 16.564 2.142 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.892 17.936 1.906 1.00 0.00 H new ATOM 799 N LYS A 52 -8.068 20.098 1.400 1.00 0.00 N ATOM 800 CA LYS A 52 -7.464 21.191 2.144 1.00 0.00 C ATOM 801 C LYS A 52 -7.498 20.830 3.635 1.00 0.00 C ATOM 802 O LYS A 52 -8.557 20.445 4.130 1.00 0.00 O ATOM 803 CB LYS A 52 -8.241 22.481 1.851 1.00 0.00 C ATOM 804 CG LYS A 52 -7.587 23.723 2.469 1.00 0.00 C ATOM 805 CD LYS A 52 -8.498 24.959 2.447 1.00 0.00 C ATOM 806 CE LYS A 52 -9.007 25.349 1.054 1.00 0.00 C ATOM 807 NZ LYS A 52 -10.226 24.610 0.679 1.00 0.00 N ATOM 0 H LYS A 52 -8.967 20.332 0.979 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.427 21.352 1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.318 22.616 0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.257 22.383 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.307 23.504 3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.667 23.948 1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.355 24.775 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.954 25.803 2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.212 26.419 1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.227 25.157 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.041 24.046 -0.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.502 23.978 1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.996 25.283 0.490 1.00 0.00 H new ATOM 821 N PRO A 53 -6.372 20.930 4.364 1.00 0.00 N ATOM 822 CA PRO A 53 -6.318 20.567 5.771 1.00 0.00 C ATOM 823 C PRO A 53 -7.171 21.516 6.617 1.00 0.00 C ATOM 824 O PRO A 53 -8.005 21.057 7.395 1.00 0.00 O ATOM 825 CB PRO A 53 -4.836 20.604 6.156 1.00 0.00 C ATOM 826 CG PRO A 53 -4.211 21.561 5.142 1.00 0.00 C ATOM 827 CD PRO A 53 -5.065 21.357 3.890 1.00 0.00 C ATOM 0 HA PRO A 53 -6.732 19.575 5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.698 20.960 7.177 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -4.385 19.613 6.100 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.247 22.594 5.489 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -3.164 21.323 4.957 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.141 22.279 3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.623 20.607 3.234 1.00 0.00 H new