USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 324 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 22 THR OG1 : rot 41:sc= 0.196 USER MOD Set 1.2: A 25 THR OG1 : rot -70:sc= 1.08 USER MOD Set 1.3: A 27 CYS SG : rot -91:sc= 0.843 USER MOD Single : A 12 SER OG : rot 120:sc= -1.15 USER MOD Single : A 15 GLN : amide:sc= -1.34 K(o=-1.3,f=-0.65) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 108:sc= 0.217 USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0557) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 1.27 (180deg=1.05) USER MOD Single : A 32 SER OG : rot -74:sc= -0.723 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.934 X(o=-0.93,f=-1) USER MOD Single : A 39 ASN : amide:sc= 0.391 K(o=0.39,f=-6.5!) USER MOD Single : A 40 HIS : no HD1:sc= -0.848 X(o=-0.85,f=-0.55) USER MOD Single : A 42 ASN : amide:sc= -0.101 K(o=-0.1,f=-8!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.0015) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.15 K(o=1.1,f=0) USER MOD Single : A 50 TYR OH : rot 165:sc= -0.0514 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.485 -2.023 -4.041 1.00 0.00 N ATOM 110 CA SER A 12 13.755 -2.219 -2.620 1.00 0.00 C ATOM 111 C SER A 12 12.744 -3.129 -1.924 1.00 0.00 C ATOM 112 O SER A 12 11.657 -3.377 -2.443 1.00 0.00 O ATOM 113 CB SER A 12 13.715 -0.830 -1.989 1.00 0.00 C ATOM 114 OG SER A 12 13.289 -0.801 -0.644 1.00 0.00 O ATOM 0 HA SER A 12 14.719 -2.715 -2.505 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.711 -0.391 -2.049 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.051 -0.198 -2.579 1.00 0.00 H new ATOM 0 HG SER A 12 14.000 -0.425 -0.084 1.00 0.00 H new ATOM 120 N PRO A 13 13.093 -3.633 -0.733 1.00 0.00 N ATOM 121 CA PRO A 13 12.251 -4.525 0.046 1.00 0.00 C ATOM 122 C PRO A 13 10.964 -3.819 0.426 1.00 0.00 C ATOM 123 O PRO A 13 9.930 -4.439 0.668 1.00 0.00 O ATOM 124 CB PRO A 13 13.055 -4.801 1.317 1.00 0.00 C ATOM 125 CG PRO A 13 14.501 -4.518 0.923 1.00 0.00 C ATOM 126 CD PRO A 13 14.325 -3.346 -0.026 1.00 0.00 C ATOM 0 HA PRO A 13 11.993 -5.430 -0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.734 -4.159 2.137 1.00 0.00 H new ATOM 0 HB3 PRO A 13 12.929 -5.831 1.651 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.119 -4.261 1.783 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.970 -5.374 0.437 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.261 -2.403 0.516 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.167 -3.262 -0.713 1.00 0.00 H new ATOM 134 N GLU A 14 11.070 -2.494 0.469 1.00 0.00 N ATOM 135 CA GLU A 14 9.964 -1.604 0.731 1.00 0.00 C ATOM 136 C GLU A 14 9.318 -1.190 -0.574 1.00 0.00 C ATOM 137 O GLU A 14 8.097 -1.201 -0.684 1.00 0.00 O ATOM 138 CB GLU A 14 10.497 -0.355 1.421 1.00 0.00 C ATOM 139 CG GLU A 14 11.305 -0.745 2.653 1.00 0.00 C ATOM 140 CD GLU A 14 11.704 0.471 3.488 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.721 1.589 2.925 1.00 0.00 O ATOM 142 OE2 GLU A 14 11.992 0.277 4.688 1.00 0.00 O ATOM 0 H GLU A 14 11.953 -2.006 0.318 1.00 0.00 H new ATOM 0 HA GLU A 14 9.231 -2.111 1.359 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.121 0.213 0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.669 0.293 1.709 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.721 -1.430 3.267 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.202 -1.281 2.343 1.00 0.00 H new ATOM 149 N GLN A 15 10.133 -0.825 -1.565 1.00 0.00 N ATOM 150 CA GLN A 15 9.649 -0.296 -2.828 1.00 0.00 C ATOM 151 C GLN A 15 8.958 -1.374 -3.658 1.00 0.00 C ATOM 152 O GLN A 15 8.283 -1.055 -4.633 1.00 0.00 O ATOM 153 CB GLN A 15 10.831 0.288 -3.603 1.00 0.00 C ATOM 154 CG GLN A 15 11.443 1.543 -2.962 1.00 0.00 C ATOM 155 CD GLN A 15 10.406 2.560 -2.524 1.00 0.00 C ATOM 156 OE1 GLN A 15 10.104 3.519 -3.226 1.00 0.00 O ATOM 157 NE2 GLN A 15 9.859 2.335 -1.336 1.00 0.00 N ATOM 0 H GLN A 15 11.149 -0.891 -1.508 1.00 0.00 H new ATOM 0 HA GLN A 15 8.912 0.481 -2.624 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.605 -0.475 -3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.504 0.532 -4.614 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.039 1.248 -2.099 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.123 2.011 -3.674 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.144 1.522 -0.789 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.154 2.975 -0.970 1.00 0.00 H new ATOM 166 N GLU A 16 9.109 -2.642 -3.286 1.00 0.00 N ATOM 167 CA GLU A 16 8.449 -3.711 -4.024 1.00 0.00 C ATOM 168 C GLU A 16 6.997 -3.816 -3.586 1.00 0.00 C ATOM 169 O GLU A 16 6.194 -4.480 -4.244 1.00 0.00 O ATOM 170 CB GLU A 16 9.194 -5.038 -3.853 1.00 0.00 C ATOM 171 CG GLU A 16 9.128 -5.518 -2.404 1.00 0.00 C ATOM 172 CD GLU A 16 9.695 -6.932 -2.268 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.941 -7.059 -2.242 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.880 -7.878 -2.193 1.00 0.00 O ATOM 0 H GLU A 16 9.672 -2.950 -2.493 1.00 0.00 H new ATOM 0 HA GLU A 16 8.467 -3.474 -5.088 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.759 -5.791 -4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.235 -4.917 -4.153 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.688 -4.835 -1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.094 -5.502 -2.059 1.00 0.00 H new ATOM 181 N ALA A 17 6.658 -3.159 -2.474 1.00 0.00 N ATOM 182 CA ALA A 17 5.284 -3.028 -2.054 1.00 0.00 C ATOM 183 C ALA A 17 4.842 -1.575 -2.168 1.00 0.00 C ATOM 184 O ALA A 17 3.774 -1.311 -2.701 1.00 0.00 O ATOM 185 CB ALA A 17 5.110 -3.589 -0.645 1.00 0.00 C ATOM 0 H ALA A 17 7.331 -2.711 -1.852 1.00 0.00 H new ATOM 0 HA ALA A 17 4.638 -3.612 -2.710 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.069 -3.485 -0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.387 -4.643 -0.636 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.749 -3.040 0.047 1.00 0.00 H new ATOM 191 N ILE A 18 5.650 -0.633 -1.681 1.00 0.00 N ATOM 192 CA ILE A 18 5.320 0.782 -1.713 1.00 0.00 C ATOM 193 C ILE A 18 5.083 1.261 -3.128 1.00 0.00 C ATOM 194 O ILE A 18 4.054 1.868 -3.381 1.00 0.00 O ATOM 195 CB ILE A 18 6.438 1.602 -1.054 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.123 1.621 0.433 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.503 3.035 -1.599 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.265 2.236 1.233 1.00 0.00 C ATOM 0 H ILE A 18 6.553 -0.836 -1.253 1.00 0.00 H new ATOM 0 HA ILE A 18 4.396 0.924 -1.153 1.00 0.00 H new ATOM 0 HB ILE A 18 7.409 1.154 -1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.208 2.188 0.606 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.938 0.605 0.781 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.309 3.577 -1.103 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.691 3.008 -2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.556 3.540 -1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.009 2.235 2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.173 1.653 1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.431 3.261 0.901 1.00 0.00 H new ATOM 210 N GLU A 19 6.002 1.011 -4.058 1.00 0.00 N ATOM 211 CA GLU A 19 5.823 1.576 -5.386 1.00 0.00 C ATOM 212 C GLU A 19 4.701 0.872 -6.135 1.00 0.00 C ATOM 213 O GLU A 19 4.125 1.435 -7.064 1.00 0.00 O ATOM 214 CB GLU A 19 7.132 1.535 -6.159 1.00 0.00 C ATOM 215 CG GLU A 19 8.198 2.246 -5.336 1.00 0.00 C ATOM 216 CD GLU A 19 9.351 2.720 -6.219 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.144 1.860 -6.663 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.432 3.948 -6.449 1.00 0.00 O ATOM 0 H GLU A 19 6.841 0.447 -3.925 1.00 0.00 H new ATOM 0 HA GLU A 19 5.530 2.621 -5.282 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.427 0.503 -6.351 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.015 2.019 -7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.756 3.099 -4.822 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.578 1.572 -4.568 1.00 0.00 H new ATOM 225 N SER A 20 4.381 -0.359 -5.733 1.00 0.00 N ATOM 226 CA SER A 20 3.328 -1.114 -6.398 1.00 0.00 C ATOM 227 C SER A 20 1.997 -0.643 -5.841 1.00 0.00 C ATOM 228 O SER A 20 0.982 -0.601 -6.537 1.00 0.00 O ATOM 229 CB SER A 20 3.524 -2.604 -6.125 1.00 0.00 C ATOM 230 OG SER A 20 2.673 -3.354 -6.968 1.00 0.00 O ATOM 0 H SER A 20 4.832 -0.847 -4.959 1.00 0.00 H new ATOM 0 HA SER A 20 3.356 -0.956 -7.476 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.563 -2.883 -6.299 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.305 -2.825 -5.080 1.00 0.00 H new ATOM 0 HG SER A 20 2.800 -4.310 -6.794 1.00 0.00 H new ATOM 236 N PHE A 21 2.028 -0.286 -4.560 1.00 0.00 N ATOM 237 CA PHE A 21 0.878 0.144 -3.809 1.00 0.00 C ATOM 238 C PHE A 21 0.541 1.588 -4.131 1.00 0.00 C ATOM 239 O PHE A 21 -0.536 1.891 -4.634 1.00 0.00 O ATOM 240 CB PHE A 21 1.225 -0.005 -2.335 1.00 0.00 C ATOM 241 CG PHE A 21 0.050 0.187 -1.425 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.269 1.458 -0.938 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.719 -0.924 -1.077 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.360 1.615 -0.073 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.808 -0.768 -0.216 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.131 0.501 0.288 1.00 0.00 C ATOM 0 H PHE A 21 2.887 -0.292 -4.009 1.00 0.00 H new ATOM 0 HA PHE A 21 0.005 -0.458 -4.063 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.647 -0.996 -2.167 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.998 0.719 -2.076 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.322 2.314 -1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.474 -1.899 -1.471 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.607 2.592 0.315 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.402 -1.626 0.062 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.973 0.620 0.954 1.00 0.00 H new ATOM 256 N THR A 22 1.485 2.476 -3.832 1.00 0.00 N ATOM 257 CA THR A 22 1.365 3.901 -4.066 1.00 0.00 C ATOM 258 C THR A 22 1.015 4.239 -5.518 1.00 0.00 C ATOM 259 O THR A 22 0.400 5.277 -5.764 1.00 0.00 O ATOM 260 CB THR A 22 2.695 4.511 -3.633 1.00 0.00 C ATOM 261 OG1 THR A 22 2.530 5.863 -3.269 1.00 0.00 O ATOM 262 CG2 THR A 22 3.736 4.406 -4.748 1.00 0.00 C ATOM 0 H THR A 22 2.375 2.212 -3.410 1.00 0.00 H new ATOM 0 HA THR A 22 0.536 4.315 -3.492 1.00 0.00 H new ATOM 0 HB THR A 22 3.048 3.949 -2.768 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.704 5.964 -2.751 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.674 4.848 -4.413 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.898 3.357 -4.997 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.379 4.938 -5.630 1.00 0.00 H new ATOM 270 N SER A 23 1.383 3.390 -6.489 1.00 0.00 N ATOM 271 CA SER A 23 0.987 3.589 -7.868 1.00 0.00 C ATOM 272 C SER A 23 -0.404 3.021 -8.140 1.00 0.00 C ATOM 273 O SER A 23 -1.107 3.514 -9.019 1.00 0.00 O ATOM 274 CB SER A 23 2.012 2.879 -8.736 1.00 0.00 C ATOM 275 OG SER A 23 3.203 3.636 -8.799 1.00 0.00 O ATOM 0 H SER A 23 1.956 2.561 -6.332 1.00 0.00 H new ATOM 0 HA SER A 23 0.947 4.656 -8.089 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.222 1.890 -8.329 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.612 2.733 -9.739 1.00 0.00 H new ATOM 0 HG SER A 23 3.899 3.195 -8.268 1.00 0.00 H new ATOM 281 N LEU A 24 -0.807 1.988 -7.393 1.00 0.00 N ATOM 282 CA LEU A 24 -2.127 1.384 -7.529 1.00 0.00 C ATOM 283 C LEU A 24 -3.185 2.148 -6.725 1.00 0.00 C ATOM 284 O LEU A 24 -4.379 1.970 -6.962 1.00 0.00 O ATOM 285 CB LEU A 24 -2.013 -0.074 -7.074 1.00 0.00 C ATOM 286 CG LEU A 24 -3.310 -0.881 -7.176 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.849 -0.900 -8.605 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.012 -2.309 -6.730 1.00 0.00 C ATOM 0 H LEU A 24 -0.224 1.551 -6.679 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.456 1.429 -8.567 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.246 -0.568 -7.671 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.671 -0.091 -6.039 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.067 -0.418 -6.543 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.770 -1.482 -8.639 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.052 0.120 -8.931 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.110 -1.352 -9.267 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.921 -2.907 -6.793 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.248 -2.740 -7.377 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.653 -2.301 -5.701 1.00 0.00 H new ATOM 300 N THR A 25 -2.758 2.992 -5.781 1.00 0.00 N ATOM 301 CA THR A 25 -3.658 3.771 -4.935 1.00 0.00 C ATOM 302 C THR A 25 -3.453 5.260 -5.125 1.00 0.00 C ATOM 303 O THR A 25 -4.159 6.063 -4.513 1.00 0.00 O ATOM 304 CB THR A 25 -3.466 3.409 -3.463 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.198 3.864 -3.048 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.534 1.906 -3.230 1.00 0.00 C ATOM 0 H THR A 25 -1.770 3.153 -5.583 1.00 0.00 H new ATOM 0 HA THR A 25 -4.676 3.524 -5.235 1.00 0.00 H new ATOM 0 HB THR A 25 -4.269 3.880 -2.895 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.501 3.323 -3.474 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.392 1.695 -2.170 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.508 1.532 -3.547 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.751 1.413 -3.806 1.00 0.00 H new ATOM 314 N LYS A 26 -2.492 5.628 -5.980 1.00 0.00 N ATOM 315 CA LYS A 26 -2.330 6.999 -6.435 1.00 0.00 C ATOM 316 C LYS A 26 -1.988 7.949 -5.285 1.00 0.00 C ATOM 317 O LYS A 26 -2.044 9.166 -5.456 1.00 0.00 O ATOM 318 CB LYS A 26 -3.605 7.405 -7.190 1.00 0.00 C ATOM 319 CG LYS A 26 -4.150 6.260 -8.063 1.00 0.00 C ATOM 320 CD LYS A 26 -3.258 6.011 -9.279 1.00 0.00 C ATOM 321 CE LYS A 26 -3.744 4.781 -10.049 1.00 0.00 C ATOM 322 NZ LYS A 26 -5.058 5.016 -10.676 1.00 0.00 N ATOM 0 H LYS A 26 -1.809 4.979 -6.371 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.480 7.068 -7.114 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.368 7.709 -6.474 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.394 8.270 -7.818 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.220 5.349 -7.469 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.160 6.502 -8.394 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.268 6.884 -9.931 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.227 5.864 -8.958 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.015 4.521 -10.817 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.811 3.930 -9.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.294 4.216 -11.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.784 5.106 -9.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.024 5.892 -11.236 1.00 0.00 H new ATOM 336 N CYS A 27 -1.637 7.396 -4.120 1.00 0.00 N ATOM 337 CA CYS A 27 -1.299 8.177 -2.945 1.00 0.00 C ATOM 338 C CYS A 27 0.180 8.564 -2.948 1.00 0.00 C ATOM 339 O CYS A 27 0.911 8.255 -3.890 1.00 0.00 O ATOM 340 CB CYS A 27 -1.667 7.387 -1.687 1.00 0.00 C ATOM 341 SG CYS A 27 -0.520 5.996 -1.466 1.00 0.00 S ATOM 0 H CYS A 27 -1.582 6.388 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.871 9.105 -2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.632 8.040 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.689 7.017 -1.767 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.001 4.940 -2.052 1.00 0.00 H new ATOM 347 N ASP A 28 0.618 9.241 -1.883 1.00 0.00 N ATOM 348 CA ASP A 28 2.012 9.612 -1.713 1.00 0.00 C ATOM 349 C ASP A 28 2.797 8.409 -1.169 1.00 0.00 C ATOM 350 O ASP A 28 2.240 7.625 -0.402 1.00 0.00 O ATOM 351 CB ASP A 28 2.076 10.819 -0.777 1.00 0.00 C ATOM 352 CG ASP A 28 3.503 11.291 -0.549 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.140 10.757 0.390 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.954 12.177 -1.308 1.00 0.00 O ATOM 0 H ASP A 28 0.012 9.543 -1.120 1.00 0.00 H new ATOM 0 HA ASP A 28 2.467 9.891 -2.663 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.488 11.635 -1.197 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.623 10.560 0.180 1.00 0.00 H new ATOM 359 N PRO A 29 4.077 8.244 -1.547 1.00 0.00 N ATOM 360 CA PRO A 29 4.914 7.127 -1.125 1.00 0.00 C ATOM 361 C PRO A 29 5.084 6.990 0.390 1.00 0.00 C ATOM 362 O PRO A 29 5.649 5.997 0.848 1.00 0.00 O ATOM 363 CB PRO A 29 6.273 7.366 -1.786 1.00 0.00 C ATOM 364 CG PRO A 29 5.930 8.219 -3.003 1.00 0.00 C ATOM 365 CD PRO A 29 4.805 9.097 -2.467 1.00 0.00 C ATOM 0 HA PRO A 29 4.437 6.194 -1.426 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.961 7.881 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.750 6.429 -2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.782 8.809 -3.341 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.606 7.612 -3.849 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.198 9.979 -1.962 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.161 9.451 -3.272 1.00 0.00 H new ATOM 373 N LYS A 30 4.608 7.964 1.174 1.00 0.00 N ATOM 374 CA LYS A 30 4.672 7.901 2.629 1.00 0.00 C ATOM 375 C LYS A 30 3.330 7.505 3.226 1.00 0.00 C ATOM 376 O LYS A 30 3.247 7.202 4.414 1.00 0.00 O ATOM 377 CB LYS A 30 5.137 9.252 3.168 1.00 0.00 C ATOM 378 CG LYS A 30 6.434 9.634 2.461 1.00 0.00 C ATOM 379 CD LYS A 30 7.108 10.837 3.116 1.00 0.00 C ATOM 380 CE LYS A 30 6.171 12.044 3.132 1.00 0.00 C ATOM 381 NZ LYS A 30 5.832 12.486 1.767 1.00 0.00 N ATOM 0 H LYS A 30 4.170 8.812 0.815 1.00 0.00 H new ATOM 0 HA LYS A 30 5.388 7.132 2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.374 10.011 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.295 9.196 4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.117 8.785 2.472 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.224 9.860 1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.401 10.585 4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.021 11.087 2.575 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.258 11.789 3.670 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.642 12.864 3.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.353 13.408 1.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.702 12.574 1.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.201 11.788 1.323 1.00 0.00 H new ATOM 395 N VAL A 31 2.279 7.505 2.407 1.00 0.00 N ATOM 396 CA VAL A 31 0.962 7.059 2.839 1.00 0.00 C ATOM 397 C VAL A 31 0.829 5.563 2.583 1.00 0.00 C ATOM 398 O VAL A 31 0.234 4.852 3.390 1.00 0.00 O ATOM 399 CB VAL A 31 -0.141 7.850 2.121 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.517 7.417 2.624 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.017 9.347 2.396 1.00 0.00 C ATOM 0 H VAL A 31 2.319 7.812 1.435 1.00 0.00 H new ATOM 0 HA VAL A 31 0.849 7.243 3.907 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.054 7.653 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.289 7.986 2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.658 6.354 2.429 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.587 7.602 3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.771 9.897 1.881 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.054 9.529 3.468 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.989 9.683 2.035 1.00 0.00 H new ATOM 411 N SER A 32 1.387 5.081 1.469 1.00 0.00 N ATOM 412 CA SER A 32 1.434 3.659 1.169 1.00 0.00 C ATOM 413 C SER A 32 2.028 2.929 2.363 1.00 0.00 C ATOM 414 O SER A 32 1.478 1.964 2.885 1.00 0.00 O ATOM 415 CB SER A 32 2.348 3.472 -0.041 1.00 0.00 C ATOM 416 OG SER A 32 3.629 4.000 0.216 1.00 0.00 O ATOM 0 H SER A 32 1.816 5.669 0.755 1.00 0.00 H new ATOM 0 HA SER A 32 0.438 3.268 0.961 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.428 2.412 -0.282 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.914 3.965 -0.911 1.00 0.00 H new ATOM 0 HG SER A 32 3.591 4.979 0.189 1.00 0.00 H new ATOM 422 N ARG A 33 3.180 3.445 2.775 1.00 0.00 N ATOM 423 CA ARG A 33 3.997 3.025 3.887 1.00 0.00 C ATOM 424 C ARG A 33 3.183 2.923 5.163 1.00 0.00 C ATOM 425 O ARG A 33 3.198 1.876 5.801 1.00 0.00 O ATOM 426 CB ARG A 33 5.078 4.100 3.920 1.00 0.00 C ATOM 427 CG ARG A 33 6.173 3.793 4.933 1.00 0.00 C ATOM 428 CD ARG A 33 7.397 4.666 4.660 1.00 0.00 C ATOM 429 NE ARG A 33 8.544 4.235 5.468 1.00 0.00 N ATOM 430 CZ ARG A 33 9.609 3.588 4.989 1.00 0.00 C ATOM 431 NH1 ARG A 33 9.722 3.318 3.692 1.00 0.00 N ATOM 432 NH2 ARG A 33 10.577 3.203 5.814 1.00 0.00 N ATOM 0 H ARG A 33 3.596 4.240 2.289 1.00 0.00 H new ATOM 0 HA ARG A 33 4.421 2.026 3.788 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.521 4.196 2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.623 5.061 4.161 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.806 3.973 5.943 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.447 2.740 4.876 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.654 4.616 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.162 5.707 4.882 1.00 0.00 H new ATOM 0 HE ARG A 33 8.526 4.445 6.466 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.988 3.606 3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.543 2.823 3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.506 3.402 6.812 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.391 2.709 5.449 1.00 0.00 H new ATOM 446 N LYS A 34 2.468 3.976 5.550 1.00 0.00 N ATOM 447 CA LYS A 34 1.708 3.937 6.789 1.00 0.00 C ATOM 448 C LYS A 34 0.522 2.975 6.726 1.00 0.00 C ATOM 449 O LYS A 34 -0.061 2.674 7.764 1.00 0.00 O ATOM 450 CB LYS A 34 1.234 5.345 7.145 1.00 0.00 C ATOM 451 CG LYS A 34 2.424 6.238 7.511 1.00 0.00 C ATOM 452 CD LYS A 34 1.971 7.645 7.899 1.00 0.00 C ATOM 453 CE LYS A 34 1.236 8.333 6.747 1.00 0.00 C ATOM 454 NZ LYS A 34 0.815 9.693 7.128 1.00 0.00 N ATOM 0 H LYS A 34 2.401 4.852 5.031 1.00 0.00 H new ATOM 0 HA LYS A 34 2.372 3.561 7.567 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.694 5.777 6.302 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.536 5.299 7.981 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.975 5.791 8.339 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.110 6.296 6.666 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.317 7.591 8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.837 8.241 8.188 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.886 8.381 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.364 7.744 6.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.319 10.139 6.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.177 9.642 7.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.652 10.259 7.375 1.00 0.00 H new ATOM 468 N TYR A 35 0.152 2.488 5.537 1.00 0.00 N ATOM 469 CA TYR A 35 -0.874 1.460 5.390 1.00 0.00 C ATOM 470 C TYR A 35 -0.249 0.098 5.129 1.00 0.00 C ATOM 471 O TYR A 35 -0.954 -0.908 5.126 1.00 0.00 O ATOM 472 CB TYR A 35 -1.842 1.828 4.265 1.00 0.00 C ATOM 473 CG TYR A 35 -2.914 2.821 4.644 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.598 4.171 4.834 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.239 2.386 4.791 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.603 5.096 5.152 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.253 3.300 5.110 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.936 4.662 5.290 1.00 0.00 C ATOM 479 OH TYR A 35 -5.913 5.559 5.593 1.00 0.00 O ATOM 0 H TYR A 35 0.557 2.797 4.653 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.431 1.403 6.325 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.269 2.235 3.432 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.322 0.917 3.907 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.575 4.502 4.735 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.480 1.342 4.658 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.356 6.138 5.291 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.273 2.962 5.217 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.775 5.097 5.651 1.00 0.00 H new ATOM 489 N LEU A 36 1.065 0.055 4.912 1.00 0.00 N ATOM 490 CA LEU A 36 1.801 -1.194 4.815 1.00 0.00 C ATOM 491 C LEU A 36 2.230 -1.608 6.222 1.00 0.00 C ATOM 492 O LEU A 36 2.212 -2.788 6.553 1.00 0.00 O ATOM 493 CB LEU A 36 2.989 -0.999 3.870 1.00 0.00 C ATOM 494 CG LEU A 36 2.698 -1.551 2.469 1.00 0.00 C ATOM 495 CD1 LEU A 36 1.431 -0.987 1.833 1.00 0.00 C ATOM 496 CD2 LEU A 36 3.859 -1.211 1.541 1.00 0.00 C ATOM 0 H LEU A 36 1.644 0.887 4.799 1.00 0.00 H new ATOM 0 HA LEU A 36 1.186 -1.994 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.228 0.062 3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.867 -1.497 4.282 1.00 0.00 H new ATOM 0 HG LEU A 36 2.562 -2.625 2.595 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.294 -1.425 0.845 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.572 -1.227 2.459 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.521 0.095 1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.655 -1.602 0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.978 -0.129 1.489 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.775 -1.659 1.926 1.00 0.00 H new ATOM 508 N GLN A 37 2.613 -0.640 7.058 1.00 0.00 N ATOM 509 CA GLN A 37 3.024 -0.892 8.434 1.00 0.00 C ATOM 510 C GLN A 37 1.884 -1.442 9.299 1.00 0.00 C ATOM 511 O GLN A 37 2.130 -1.915 10.407 1.00 0.00 O ATOM 512 CB GLN A 37 3.549 0.403 9.021 1.00 0.00 C ATOM 513 CG GLN A 37 4.803 0.775 8.241 1.00 0.00 C ATOM 514 CD GLN A 37 5.447 2.030 8.789 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.239 2.414 9.938 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.247 2.678 7.959 1.00 0.00 N ATOM 0 H GLN A 37 2.646 0.345 6.794 1.00 0.00 H new ATOM 0 HA GLN A 37 3.801 -1.657 8.425 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.800 1.191 8.945 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.777 0.281 10.080 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.516 -0.049 8.282 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.549 0.924 7.192 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.393 2.326 7.013 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.718 3.530 8.265 1.00 0.00 H new ATOM 525 N ARG A 38 0.639 -1.384 8.809 1.00 0.00 N ATOM 526 CA ARG A 38 -0.540 -1.822 9.555 1.00 0.00 C ATOM 527 C ARG A 38 -0.766 -3.323 9.430 1.00 0.00 C ATOM 528 O ARG A 38 -1.527 -3.903 10.201 1.00 0.00 O ATOM 529 CB ARG A 38 -1.766 -1.085 9.012 1.00 0.00 C ATOM 530 CG ARG A 38 -1.709 0.391 9.400 1.00 0.00 C ATOM 531 CD ARG A 38 -2.881 1.199 8.839 1.00 0.00 C ATOM 532 NE ARG A 38 -4.178 0.564 9.095 1.00 0.00 N ATOM 533 CZ ARG A 38 -4.758 0.420 10.289 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.191 0.894 11.396 1.00 0.00 N ATOM 535 NH2 ARG A 38 -5.924 -0.210 10.375 1.00 0.00 N ATOM 0 H ARG A 38 0.424 -1.029 7.877 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.380 -1.595 10.609 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.807 -1.182 7.927 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.676 -1.537 9.407 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.703 0.476 10.487 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.773 0.820 9.041 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.875 2.195 9.281 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.749 1.326 7.765 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.683 0.199 8.287 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.295 1.379 11.343 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.652 0.772 12.298 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.368 -0.578 9.534 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.376 -0.325 11.282 1.00 0.00 H new ATOM 549 N ASN A 39 -0.105 -3.947 8.454 1.00 0.00 N ATOM 550 CA ASN A 39 -0.318 -5.348 8.125 1.00 0.00 C ATOM 551 C ASN A 39 0.986 -6.009 7.675 1.00 0.00 C ATOM 552 O ASN A 39 0.994 -6.782 6.721 1.00 0.00 O ATOM 553 CB ASN A 39 -1.405 -5.434 7.050 1.00 0.00 C ATOM 554 CG ASN A 39 -1.156 -4.391 5.975 1.00 0.00 C ATOM 555 OD1 ASN A 39 -0.334 -4.589 5.089 1.00 0.00 O ATOM 556 ND2 ASN A 39 -1.873 -3.272 6.056 1.00 0.00 N ATOM 0 H ASN A 39 0.595 -3.489 7.870 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.650 -5.893 9.009 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -1.412 -6.430 6.607 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.386 -5.278 7.499 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.749 -2.535 5.362 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.547 -3.152 6.812 1.00 0.00 H new ATOM 563 N HIS A 40 2.088 -5.696 8.368 1.00 0.00 N ATOM 564 CA HIS A 40 3.406 -6.276 8.126 1.00 0.00 C ATOM 565 C HIS A 40 3.830 -6.197 6.658 1.00 0.00 C ATOM 566 O HIS A 40 4.458 -7.114 6.128 1.00 0.00 O ATOM 567 CB HIS A 40 3.527 -7.675 8.753 1.00 0.00 C ATOM 568 CG HIS A 40 2.713 -8.769 8.107 1.00 0.00 C ATOM 569 ND1 HIS A 40 3.155 -9.604 7.075 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.435 -9.120 8.445 1.00 0.00 C ATOM 571 CE1 HIS A 40 2.130 -10.436 6.822 1.00 0.00 C ATOM 572 NE2 HIS A 40 1.088 -10.171 7.629 1.00 0.00 N ATOM 0 H HIS A 40 2.083 -5.017 9.129 1.00 0.00 H new ATOM 0 HA HIS A 40 4.139 -5.658 8.644 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.576 -7.970 8.731 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.237 -7.606 9.802 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.819 -8.661 9.204 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.142 -11.213 6.072 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.195 -10.664 7.635 1.00 0.00 H new ATOM 580 N TRP A 41 3.486 -5.083 6.003 1.00 0.00 N ATOM 581 CA TRP A 41 3.798 -4.807 4.609 1.00 0.00 C ATOM 582 C TRP A 41 3.229 -5.871 3.672 1.00 0.00 C ATOM 583 O TRP A 41 3.917 -6.344 2.766 1.00 0.00 O ATOM 584 CB TRP A 41 5.297 -4.554 4.422 1.00 0.00 C ATOM 585 CG TRP A 41 5.831 -3.315 5.062 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.710 -2.959 6.360 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.573 -2.232 4.428 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.360 -1.768 6.576 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.887 -1.255 5.413 1.00 0.00 C ATOM 590 CE3 TRP A 41 6.987 -1.957 3.114 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.592 -0.083 5.119 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.649 -0.767 2.802 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.990 0.152 3.798 1.00 0.00 C ATOM 0 H TRP A 41 2.966 -4.328 6.449 1.00 0.00 H new ATOM 0 HA TRP A 41 3.296 -3.883 4.324 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.843 -5.410 4.819 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.508 -4.509 3.354 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.182 -3.525 7.113 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.442 -1.319 7.488 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.790 -2.677 2.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.825 0.628 5.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.901 -0.554 1.774 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.557 1.037 3.550 1.00 0.00 H new ATOM 604 N ASN A 42 1.966 -6.246 3.890 1.00 0.00 N ATOM 605 CA ASN A 42 1.256 -7.176 3.034 1.00 0.00 C ATOM 606 C ASN A 42 0.433 -6.357 2.057 1.00 0.00 C ATOM 607 O ASN A 42 -0.506 -5.671 2.459 1.00 0.00 O ATOM 608 CB ASN A 42 0.347 -8.055 3.884 1.00 0.00 C ATOM 609 CG ASN A 42 -0.232 -9.188 3.051 1.00 0.00 C ATOM 610 OD1 ASN A 42 -1.082 -8.958 2.196 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.228 -10.412 3.289 1.00 0.00 N ATOM 0 H ASN A 42 1.410 -5.905 4.674 1.00 0.00 H new ATOM 0 HA ASN A 42 1.950 -7.822 2.495 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.909 -8.464 4.724 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.461 -7.455 4.303 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.126 -11.203 2.752 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.935 -10.560 4.009 1.00 0.00 H new ATOM 618 N ILE A 43 0.763 -6.411 0.767 1.00 0.00 N ATOM 619 CA ILE A 43 0.130 -5.495 -0.162 1.00 0.00 C ATOM 620 C ILE A 43 -1.353 -5.814 -0.366 1.00 0.00 C ATOM 621 O ILE A 43 -2.099 -4.969 -0.848 1.00 0.00 O ATOM 622 CB ILE A 43 0.922 -5.500 -1.475 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.738 -4.153 -2.177 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.475 -6.663 -2.364 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.568 -4.061 -3.456 1.00 0.00 C ATOM 0 H ILE A 43 1.440 -7.056 0.359 1.00 0.00 H new ATOM 0 HA ILE A 43 0.149 -4.488 0.255 1.00 0.00 H new ATOM 0 HB ILE A 43 1.982 -5.641 -1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.316 -4.009 -2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.024 -3.348 -1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.047 -6.652 -3.292 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.646 -7.605 -1.843 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.586 -6.561 -2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.409 -3.089 -3.924 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.624 -4.178 -3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.264 -4.849 -4.145 1.00 0.00 H new ATOM 637 N ASN A 44 -1.803 -7.021 -0.005 1.00 0.00 N ATOM 638 CA ASN A 44 -3.181 -7.418 -0.244 1.00 0.00 C ATOM 639 C ASN A 44 -4.037 -6.946 0.921 1.00 0.00 C ATOM 640 O ASN A 44 -5.136 -6.428 0.736 1.00 0.00 O ATOM 641 CB ASN A 44 -3.250 -8.938 -0.393 1.00 0.00 C ATOM 642 CG ASN A 44 -4.694 -9.403 -0.453 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.179 -10.070 0.456 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.392 -9.055 -1.529 1.00 0.00 N ATOM 0 H ASN A 44 -1.231 -7.731 0.451 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.556 -6.965 -1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.726 -9.244 -1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.743 -9.415 0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.366 -9.343 -1.620 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.954 -8.500 -2.264 1.00 0.00 H new ATOM 651 N TYR A 45 -3.509 -7.133 2.127 1.00 0.00 N ATOM 652 CA TYR A 45 -4.152 -6.706 3.354 1.00 0.00 C ATOM 653 C TYR A 45 -4.197 -5.185 3.405 1.00 0.00 C ATOM 654 O TYR A 45 -5.189 -4.593 3.828 1.00 0.00 O ATOM 655 CB TYR A 45 -3.314 -7.220 4.519 1.00 0.00 C ATOM 656 CG TYR A 45 -3.143 -8.722 4.631 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.825 -9.607 3.778 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.272 -9.233 5.609 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.615 -10.989 3.880 1.00 0.00 C ATOM 660 CE2 TYR A 45 -2.064 -10.613 5.722 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.732 -11.500 4.854 1.00 0.00 C ATOM 662 OH TYR A 45 -2.524 -12.842 4.960 1.00 0.00 O ATOM 0 H TYR A 45 -2.610 -7.592 2.276 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.169 -7.094 3.405 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.324 -6.770 4.449 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.763 -6.860 5.445 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.514 -9.221 3.041 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.760 -8.557 6.278 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.130 -11.664 3.212 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.392 -10.998 6.474 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.885 -13.018 5.682 1.00 0.00 H new ATOM 672 N ALA A 46 -3.104 -4.557 2.965 1.00 0.00 N ATOM 673 CA ALA A 46 -2.978 -3.119 2.926 1.00 0.00 C ATOM 674 C ALA A 46 -3.940 -2.501 1.916 1.00 0.00 C ATOM 675 O ALA A 46 -4.406 -1.379 2.123 1.00 0.00 O ATOM 676 CB ALA A 46 -1.537 -2.783 2.559 1.00 0.00 C ATOM 0 H ALA A 46 -2.278 -5.049 2.624 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.232 -2.706 3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.414 -1.701 2.522 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.864 -3.200 3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.301 -3.208 1.583 1.00 0.00 H new ATOM 682 N LEU A 47 -4.249 -3.211 0.825 1.00 0.00 N ATOM 683 CA LEU A 47 -5.168 -2.678 -0.174 1.00 0.00 C ATOM 684 C LEU A 47 -6.596 -2.717 0.354 1.00 0.00 C ATOM 685 O LEU A 47 -7.402 -1.859 0.002 1.00 0.00 O ATOM 686 CB LEU A 47 -5.046 -3.462 -1.482 1.00 0.00 C ATOM 687 CG LEU A 47 -3.847 -3.011 -2.325 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.649 -4.003 -3.470 1.00 0.00 C ATOM 689 CD2 LEU A 47 -4.074 -1.621 -2.916 1.00 0.00 C ATOM 0 H LEU A 47 -3.881 -4.139 0.618 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.906 -1.640 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.950 -4.524 -1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.961 -3.340 -2.062 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.968 -2.974 -1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.799 -3.693 -4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.461 -4.996 -3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.546 -4.029 -4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.206 -1.331 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.958 -1.636 -3.553 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.220 -0.902 -2.110 1.00 0.00 H new ATOM 701 N ASN A 48 -6.925 -3.698 1.201 1.00 0.00 N ATOM 702 CA ASN A 48 -8.255 -3.772 1.779 1.00 0.00 C ATOM 703 C ASN A 48 -8.399 -2.722 2.880 1.00 0.00 C ATOM 704 O ASN A 48 -9.467 -2.126 3.024 1.00 0.00 O ATOM 705 CB ASN A 48 -8.509 -5.183 2.318 1.00 0.00 C ATOM 706 CG ASN A 48 -8.897 -6.139 1.201 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.080 -6.401 0.984 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.916 -6.675 0.481 1.00 0.00 N ATOM 0 H ASN A 48 -6.290 -4.441 1.494 1.00 0.00 H new ATOM 0 HA ASN A 48 -9.001 -3.564 1.012 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.613 -5.550 2.819 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.302 -5.152 3.065 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.134 -7.323 -0.276 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.945 -6.438 0.685 1.00 0.00 H new ATOM 715 N ASP A 49 -7.341 -2.481 3.660 1.00 0.00 N ATOM 716 CA ASP A 49 -7.407 -1.516 4.742 1.00 0.00 C ATOM 717 C ASP A 49 -7.472 -0.095 4.191 1.00 0.00 C ATOM 718 O ASP A 49 -8.210 0.736 4.709 1.00 0.00 O ATOM 719 CB ASP A 49 -6.191 -1.714 5.646 1.00 0.00 C ATOM 720 CG ASP A 49 -6.235 -0.778 6.843 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.916 -1.125 7.834 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.589 0.287 6.761 1.00 0.00 O ATOM 0 H ASP A 49 -6.437 -2.942 3.557 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.314 -1.672 5.327 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.156 -2.747 5.991 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.279 -1.537 5.076 1.00 0.00 H new ATOM 727 N TYR A 50 -6.712 0.203 3.138 1.00 0.00 N ATOM 728 CA TYR A 50 -6.737 1.517 2.522 1.00 0.00 C ATOM 729 C TYR A 50 -8.067 1.786 1.832 1.00 0.00 C ATOM 730 O TYR A 50 -8.579 2.897 1.931 1.00 0.00 O ATOM 731 CB TYR A 50 -5.561 1.609 1.553 1.00 0.00 C ATOM 732 CG TYR A 50 -5.397 2.958 0.895 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.186 3.278 -0.215 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.464 3.880 1.387 1.00 0.00 C ATOM 735 CE1 TYR A 50 -6.064 4.530 -0.829 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.325 5.135 0.773 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.135 5.469 -0.333 1.00 0.00 C ATOM 738 OH TYR A 50 -5.020 6.694 -0.919 1.00 0.00 O ATOM 0 H TYR A 50 -6.070 -0.455 2.696 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.638 2.287 3.287 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.644 1.367 2.090 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.685 0.853 0.778 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.892 2.557 -0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.851 3.625 2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.680 4.777 -1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.600 5.843 1.146 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.524 7.295 -0.325 1.00 0.00 H new ATOM 748 N TYR A 51 -8.627 0.789 1.142 1.00 0.00 N ATOM 749 CA TYR A 51 -9.935 0.932 0.515 1.00 0.00 C ATOM 750 C TYR A 51 -11.030 0.962 1.581 1.00 0.00 C ATOM 751 O TYR A 51 -12.184 1.254 1.273 1.00 0.00 O ATOM 752 CB TYR A 51 -10.165 -0.202 -0.488 1.00 0.00 C ATOM 753 CG TYR A 51 -9.245 -0.202 -1.695 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.532 0.952 -2.058 1.00 0.00 C ATOM 755 CD2 TYR A 51 -9.109 -1.373 -2.457 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.692 0.938 -3.183 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.269 -1.397 -3.580 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.560 -0.237 -3.952 1.00 0.00 C ATOM 759 OH TYR A 51 -6.751 -0.254 -5.049 1.00 0.00 O ATOM 0 H TYR A 51 -8.192 -0.124 1.006 1.00 0.00 H new ATOM 0 HA TYR A 51 -9.970 1.876 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.053 -1.153 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.196 -0.150 -0.838 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.630 1.853 -1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.655 -2.262 -2.177 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.146 1.828 -3.460 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.166 -2.303 -4.159 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.776 -1.143 -5.460 1.00 0.00 H new ATOM 769 N ASP A 52 -10.671 0.666 2.835 1.00 0.00 N ATOM 770 CA ASP A 52 -11.596 0.764 3.957 1.00 0.00 C ATOM 771 C ASP A 52 -11.522 2.143 4.614 1.00 0.00 C ATOM 772 O ASP A 52 -12.321 2.453 5.498 1.00 0.00 O ATOM 773 CB ASP A 52 -11.254 -0.333 4.965 1.00 0.00 C ATOM 774 CG ASP A 52 -12.223 -0.367 6.142 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.420 -0.629 5.901 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.745 -0.130 7.275 1.00 0.00 O ATOM 0 H ASP A 52 -9.735 0.354 3.094 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.617 0.633 3.598 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.264 -1.300 4.462 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.241 -0.178 5.337 1.00 0.00 H new