USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 18 TYR OH : rot -1:sc= 1.23 USER MOD Set 1.2: A 43 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 47 HIS : no HE2:sc= 0.776 K(o=2,f=-8.3!) USER MOD Set 2.1: A 17 ASN : amide:sc= -1.36 X(o=-2.5,f=-2.9!) USER MOD Set 2.2: A 21 ASN :FLIP amide:sc= -1.18 F(o=-3.1,f=-2.5) USER MOD Single : A 11 MET CE :methyl -159:sc= -0.206 (180deg=-2.07!) USER MOD Single : A 12 THR OG1 : rot -150:sc= -0.184 USER MOD Single : A 13 HIS : no HD1:sc= -0.411 X(o=-0.41,f=0.0015) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -119:sc= 0.839 (180deg=-0.168) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.288 K(o=-0.29,f=-1.9) USER MOD Single : A 29 GLN : amide:sc= -1.03 K(o=-1,f=-6.7!) USER MOD Single : A 40 ASN : amide:sc= -5.95! C(o=-6!,f=-16!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.548 -11.504 -7.412 1.00 0.00 N ATOM 88 CA CYS A 7 0.223 -11.934 -7.851 1.00 0.00 C ATOM 89 C CYS A 7 0.331 -13.126 -8.796 1.00 0.00 C ATOM 90 O CYS A 7 -0.431 -14.077 -8.692 1.00 0.00 O ATOM 91 CB CYS A 7 -0.526 -10.781 -8.516 1.00 0.00 C ATOM 92 SG CYS A 7 -2.228 -10.763 -7.949 1.00 0.00 S ATOM 0 HA CYS A 7 -0.344 -12.245 -6.974 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.042 -9.834 -8.277 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.494 -10.890 -9.600 1.00 0.00 H new ATOM 97 N ARG A 8 1.287 -13.036 -9.712 1.00 0.00 N ATOM 98 CA ARG A 8 1.508 -14.076 -10.711 1.00 0.00 C ATOM 99 C ARG A 8 1.958 -15.353 -10.051 1.00 0.00 C ATOM 100 O ARG A 8 1.560 -16.447 -10.457 1.00 0.00 O ATOM 101 CB ARG A 8 2.525 -13.632 -11.753 1.00 0.00 C ATOM 102 CG ARG A 8 2.660 -14.714 -12.832 1.00 0.00 C ATOM 103 CD ARG A 8 3.665 -14.254 -13.887 1.00 0.00 C ATOM 104 NE ARG A 8 3.724 -15.219 -14.981 1.00 0.00 N ATOM 105 CZ ARG A 8 4.514 -16.287 -14.913 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.552 -17.135 -15.904 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.252 -16.486 -13.855 1.00 0.00 N ATOM 0 H ARG A 8 1.928 -12.246 -9.784 1.00 0.00 H new ATOM 0 HA ARG A 8 0.561 -14.258 -11.220 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.211 -12.691 -12.204 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.491 -13.453 -11.280 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.990 -15.651 -12.384 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.692 -14.905 -13.295 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.378 -13.275 -14.271 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.651 -14.143 -13.436 1.00 0.00 H new ATOM 0 HE ARG A 8 3.150 -15.072 -15.811 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.976 -16.979 -16.731 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.158 -17.954 -15.852 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.223 -15.823 -13.081 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.858 -17.305 -13.802 1.00 0.00 H new ATOM 121 N ALA A 9 2.836 -15.229 -9.071 1.00 0.00 N ATOM 122 CA ALA A 9 3.394 -16.378 -8.394 1.00 0.00 C ATOM 123 C ALA A 9 2.322 -17.176 -7.696 1.00 0.00 C ATOM 124 O ALA A 9 2.590 -18.285 -7.247 1.00 0.00 O ATOM 125 CB ALA A 9 4.427 -15.901 -7.390 1.00 0.00 C ATOM 0 H ALA A 9 3.178 -14.332 -8.726 1.00 0.00 H new ATOM 0 HA ALA A 9 3.862 -17.030 -9.132 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.855 -16.760 -6.873 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.217 -15.360 -7.910 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.952 -15.241 -6.665 1.00 0.00 H new ATOM 131 N ARG A 10 1.120 -16.621 -7.562 1.00 0.00 N ATOM 132 CA ARG A 10 0.029 -17.284 -6.875 1.00 0.00 C ATOM 133 C ARG A 10 -0.968 -17.870 -7.855 1.00 0.00 C ATOM 134 O ARG A 10 -1.822 -18.663 -7.474 1.00 0.00 O ATOM 135 CB ARG A 10 -0.675 -16.259 -5.975 1.00 0.00 C ATOM 136 CG ARG A 10 -1.754 -16.956 -5.147 1.00 0.00 C ATOM 137 CD ARG A 10 -2.318 -15.985 -4.110 1.00 0.00 C ATOM 138 NE ARG A 10 -3.226 -16.692 -3.210 1.00 0.00 N ATOM 139 CZ ARG A 10 -3.848 -16.058 -2.222 1.00 0.00 C ATOM 140 NH1 ARG A 10 -4.654 -16.711 -1.430 1.00 0.00 N ATOM 141 NH2 ARG A 10 -3.653 -14.780 -2.044 1.00 0.00 N ATOM 0 H ARG A 10 0.881 -15.700 -7.928 1.00 0.00 H new ATOM 0 HA ARG A 10 0.433 -18.104 -6.282 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.050 -15.780 -5.317 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.121 -15.472 -6.583 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.553 -17.311 -5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.335 -17.831 -4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.505 -15.535 -3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.846 -15.172 -4.609 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.385 -17.691 -3.343 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.807 -17.710 -1.569 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.131 -16.223 -0.672 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.024 -14.269 -2.663 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.130 -14.292 -1.286 1.00 0.00 H new ATOM 155 N MET A 11 -0.865 -17.465 -9.121 1.00 0.00 N ATOM 156 CA MET A 11 -1.779 -17.942 -10.162 1.00 0.00 C ATOM 157 C MET A 11 -1.013 -18.596 -11.301 1.00 0.00 C ATOM 158 O MET A 11 0.163 -18.305 -11.512 1.00 0.00 O ATOM 159 CB MET A 11 -2.634 -16.795 -10.665 1.00 0.00 C ATOM 160 CG MET A 11 -1.752 -15.596 -11.000 1.00 0.00 C ATOM 161 SD MET A 11 -2.743 -14.082 -11.000 1.00 0.00 S ATOM 162 CE MET A 11 -4.133 -14.723 -11.959 1.00 0.00 C ATOM 0 H MET A 11 -0.158 -16.808 -9.452 1.00 0.00 H new ATOM 0 HA MET A 11 -2.434 -18.699 -9.732 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.191 -17.106 -11.549 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.367 -16.518 -9.908 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.945 -15.513 -10.272 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.287 -15.737 -11.976 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.685 -13.893 -12.399 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.760 -15.372 -12.752 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.794 -15.292 -11.306 1.00 0.00 H new ATOM 172 N THR A 12 -1.693 -19.421 -12.072 1.00 0.00 N ATOM 173 CA THR A 12 -1.071 -20.042 -13.237 1.00 0.00 C ATOM 174 C THR A 12 -0.896 -19.008 -14.360 1.00 0.00 C ATOM 175 O THR A 12 -1.552 -17.967 -14.371 1.00 0.00 O ATOM 176 CB THR A 12 -1.943 -21.191 -13.735 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.226 -20.697 -14.099 1.00 0.00 O ATOM 178 CG2 THR A 12 -2.088 -22.226 -12.621 1.00 0.00 C ATOM 0 H THR A 12 -2.668 -19.679 -11.920 1.00 0.00 H new ATOM 0 HA THR A 12 -0.092 -20.425 -12.950 1.00 0.00 H new ATOM 0 HB THR A 12 -1.479 -21.652 -14.607 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.898 -21.396 -13.958 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.710 -23.051 -12.969 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.104 -22.605 -12.346 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.554 -21.762 -11.752 1.00 0.00 H new ATOM 186 N HIS A 13 -0.015 -19.318 -15.306 1.00 0.00 N ATOM 187 CA HIS A 13 0.233 -18.428 -16.442 1.00 0.00 C ATOM 188 C HIS A 13 -0.997 -18.346 -17.325 1.00 0.00 C ATOM 189 O HIS A 13 -1.345 -17.259 -17.776 1.00 0.00 O ATOM 190 CB HIS A 13 1.427 -18.932 -17.254 1.00 0.00 C ATOM 191 CG HIS A 13 1.673 -18.008 -18.414 1.00 0.00 C ATOM 192 ND1 HIS A 13 1.356 -18.358 -19.716 1.00 0.00 N ATOM 193 CD2 HIS A 13 2.200 -16.743 -18.482 1.00 0.00 C ATOM 194 CE1 HIS A 13 1.693 -17.324 -20.506 1.00 0.00 C ATOM 195 NE2 HIS A 13 2.213 -16.313 -19.805 1.00 0.00 N ATOM 0 H HIS A 13 0.539 -20.175 -15.312 1.00 0.00 H new ATOM 0 HA HIS A 13 0.458 -17.432 -16.061 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.314 -18.983 -16.622 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.234 -19.942 -17.615 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.551 -16.169 -17.637 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.559 -17.312 -21.578 1.00 0.00 H new ATOM 0 HE2 HIS A 13 2.548 -15.418 -20.163 1.00 0.00 H new ATOM 203 N LYS A 14 -1.651 -19.470 -17.584 1.00 0.00 N ATOM 204 CA LYS A 14 -2.834 -19.476 -18.432 1.00 0.00 C ATOM 205 C LYS A 14 -3.910 -18.586 -17.832 1.00 0.00 C ATOM 206 O LYS A 14 -4.577 -17.847 -18.554 1.00 0.00 O ATOM 207 CB LYS A 14 -3.345 -20.918 -18.562 1.00 0.00 C ATOM 208 CG LYS A 14 -3.783 -21.423 -17.180 1.00 0.00 C ATOM 209 CD LYS A 14 -4.088 -22.918 -17.251 1.00 0.00 C ATOM 210 CE LYS A 14 -4.525 -23.417 -15.872 1.00 0.00 C ATOM 211 NZ LYS A 14 -4.821 -24.875 -15.944 1.00 0.00 N ATOM 0 H LYS A 14 -1.384 -20.385 -17.221 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.582 -19.089 -19.419 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.182 -20.959 -19.260 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.562 -21.559 -18.966 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.997 -21.237 -16.448 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.665 -20.877 -16.846 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.874 -23.105 -17.983 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.206 -23.464 -17.584 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.740 -23.230 -15.140 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.408 -22.872 -15.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.118 -25.216 -15.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.584 -25.041 -16.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.968 -25.388 -16.244 1.00 0.00 H new ATOM 225 N GLU A 15 -4.083 -18.669 -16.525 1.00 0.00 N ATOM 226 CA GLU A 15 -5.107 -17.873 -15.855 1.00 0.00 C ATOM 227 C GLU A 15 -4.741 -16.393 -15.880 1.00 0.00 C ATOM 228 O GLU A 15 -5.582 -15.538 -16.156 1.00 0.00 O ATOM 229 CB GLU A 15 -5.254 -18.337 -14.403 1.00 0.00 C ATOM 230 CG GLU A 15 -6.427 -17.606 -13.750 1.00 0.00 C ATOM 231 CD GLU A 15 -6.599 -18.078 -12.310 1.00 0.00 C ATOM 232 OE1 GLU A 15 -5.708 -18.747 -11.816 1.00 0.00 O ATOM 233 OE2 GLU A 15 -7.619 -17.760 -11.722 1.00 0.00 O ATOM 0 H GLU A 15 -3.537 -19.271 -15.909 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.051 -18.010 -16.383 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.419 -19.414 -14.369 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.335 -18.138 -13.852 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.253 -16.530 -13.770 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.341 -17.791 -14.314 1.00 0.00 H new ATOM 240 N PHE A 16 -3.486 -16.108 -15.581 1.00 0.00 N ATOM 241 CA PHE A 16 -3.007 -14.728 -15.572 1.00 0.00 C ATOM 242 C PHE A 16 -3.165 -14.082 -16.937 1.00 0.00 C ATOM 243 O PHE A 16 -3.659 -12.963 -17.026 1.00 0.00 O ATOM 244 CB PHE A 16 -1.525 -14.683 -15.187 1.00 0.00 C ATOM 245 CG PHE A 16 -1.038 -13.252 -15.216 1.00 0.00 C ATOM 246 CD1 PHE A 16 -1.262 -12.413 -14.118 1.00 0.00 C ATOM 247 CD2 PHE A 16 -0.363 -12.762 -16.343 1.00 0.00 C ATOM 248 CE1 PHE A 16 -0.811 -11.089 -14.144 1.00 0.00 C ATOM 249 CE2 PHE A 16 0.087 -11.436 -16.369 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.137 -10.599 -15.270 1.00 0.00 C ATOM 0 H PHE A 16 -2.781 -16.805 -15.342 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.605 -14.181 -14.842 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.384 -15.106 -14.192 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.941 -15.291 -15.878 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.784 -12.788 -13.250 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.190 -13.407 -17.191 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.983 -10.444 -13.295 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.607 -11.059 -17.237 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.209 -9.576 -15.290 1.00 0.00 H new ATOM 260 N ASN A 17 -2.799 -14.791 -17.996 1.00 0.00 N ATOM 261 CA ASN A 17 -2.965 -14.280 -19.344 1.00 0.00 C ATOM 262 C ASN A 17 -4.432 -14.064 -19.666 1.00 0.00 C ATOM 263 O ASN A 17 -4.779 -13.068 -20.292 1.00 0.00 O ATOM 264 CB ASN A 17 -2.331 -15.246 -20.353 1.00 0.00 C ATOM 265 CG ASN A 17 -2.868 -14.980 -21.758 1.00 0.00 C ATOM 266 OD1 ASN A 17 -3.193 -13.841 -22.094 1.00 0.00 O ATOM 267 ND2 ASN A 17 -3.008 -15.973 -22.587 1.00 0.00 N ATOM 0 H ASN A 17 -2.385 -15.722 -17.945 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.461 -13.316 -19.412 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.247 -15.131 -20.344 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.545 -16.275 -20.064 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.388 -15.809 -23.519 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.737 -16.915 -22.305 1.00 0.00 H new ATOM 274 N TYR A 18 -5.289 -15.001 -19.277 1.00 0.00 N ATOM 275 CA TYR A 18 -6.703 -14.918 -19.575 1.00 0.00 C ATOM 276 C TYR A 18 -7.337 -13.678 -18.974 1.00 0.00 C ATOM 277 O TYR A 18 -7.951 -12.855 -19.659 1.00 0.00 O ATOM 278 CB TYR A 18 -7.412 -16.175 -19.053 1.00 0.00 C ATOM 279 CG TYR A 18 -8.910 -15.992 -19.164 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.607 -15.352 -18.132 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.595 -16.451 -20.294 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.990 -15.171 -18.228 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.980 -16.272 -20.392 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.678 -15.632 -19.359 1.00 0.00 C ATOM 285 OH TYR A 18 -13.043 -15.454 -19.456 1.00 0.00 O ATOM 0 H TYR A 18 -5.020 -15.832 -18.750 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.814 -14.850 -20.657 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.098 -17.047 -19.626 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.133 -16.358 -18.015 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.076 -14.998 -17.261 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.056 -16.943 -21.090 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.527 -14.677 -17.432 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.510 -16.627 -21.263 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.373 -15.008 -18.648 1.00 0.00 H new ATOM 295 N LYS A 19 -7.168 -13.561 -17.661 1.00 0.00 N ATOM 296 CA LYS A 19 -7.722 -12.442 -16.916 1.00 0.00 C ATOM 297 C LYS A 19 -7.140 -11.122 -17.395 1.00 0.00 C ATOM 298 O LYS A 19 -7.834 -10.113 -17.477 1.00 0.00 O ATOM 299 CB LYS A 19 -7.486 -12.614 -15.417 1.00 0.00 C ATOM 300 CG LYS A 19 -8.241 -13.855 -14.919 1.00 0.00 C ATOM 301 CD LYS A 19 -8.140 -13.937 -13.402 1.00 0.00 C ATOM 302 CE LYS A 19 -8.926 -15.140 -12.888 1.00 0.00 C ATOM 303 NZ LYS A 19 -8.809 -15.218 -11.403 1.00 0.00 N ATOM 0 H LYS A 19 -6.650 -14.231 -17.092 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.797 -12.426 -17.096 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.420 -12.719 -15.216 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.826 -11.728 -14.880 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.287 -13.803 -15.222 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.822 -14.754 -15.371 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.095 -14.021 -13.103 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.527 -13.022 -12.954 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.974 -15.052 -13.176 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.546 -16.056 -13.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.357 -16.116 -11.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.232 -14.424 -11.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.756 -15.168 -10.977 1.00 0.00 H new ATOM 317 N SER A 20 -5.848 -11.140 -17.690 1.00 0.00 N ATOM 318 CA SER A 20 -5.169 -9.936 -18.149 1.00 0.00 C ATOM 319 C SER A 20 -5.795 -9.376 -19.423 1.00 0.00 C ATOM 320 O SER A 20 -6.013 -8.173 -19.562 1.00 0.00 O ATOM 321 CB SER A 20 -3.680 -10.209 -18.361 1.00 0.00 C ATOM 322 OG SER A 20 -3.118 -9.138 -19.108 1.00 0.00 O ATOM 0 H SER A 20 -5.253 -11.966 -17.621 1.00 0.00 H new ATOM 0 HA SER A 20 -5.284 -9.182 -17.371 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.174 -10.305 -17.400 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.541 -11.152 -18.890 1.00 0.00 H new ATOM 0 HG SER A 20 -2.162 -9.303 -19.248 1.00 0.00 H new ATOM 328 N ASN A 21 -6.115 -10.306 -20.315 1.00 0.00 N ATOM 329 CA ASN A 21 -6.778 -9.956 -21.571 1.00 0.00 C ATOM 330 C ASN A 21 -8.149 -9.360 -21.300 1.00 0.00 C ATOM 331 O ASN A 21 -8.578 -8.449 -22.004 1.00 0.00 O ATOM 332 CB ASN A 21 -6.921 -11.190 -22.478 1.00 0.00 C ATOM 333 CG ASN A 21 -5.630 -11.419 -23.253 1.00 0.00 C ATOM 334 OD1 ASN A 21 -5.167 -12.631 -23.380 1.00 0.00 O flip ATOM 335 ND2 ASN A 21 -5.029 -10.473 -23.757 1.00 0.00 N flip ATOM 0 H ASN A 21 -5.929 -11.302 -20.196 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.160 -9.216 -22.081 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.155 -12.069 -21.877 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.751 -11.048 -23.171 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.393 -9.526 -23.656 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.166 -10.635 -24.276 1.00 0.00 H new ATOM 342 N VAL A 22 -8.833 -9.867 -20.280 1.00 0.00 N ATOM 343 CA VAL A 22 -10.166 -9.372 -19.925 1.00 0.00 C ATOM 344 C VAL A 22 -10.091 -7.914 -19.479 1.00 0.00 C ATOM 345 O VAL A 22 -10.888 -7.083 -19.909 1.00 0.00 O ATOM 346 CB VAL A 22 -10.752 -10.222 -18.804 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.097 -9.640 -18.374 1.00 0.00 C ATOM 348 CG2 VAL A 22 -10.952 -11.654 -19.307 1.00 0.00 C ATOM 0 H VAL A 22 -8.490 -10.620 -19.683 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.808 -9.439 -20.803 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.071 -10.226 -17.953 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.517 -10.248 -17.572 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.955 -8.619 -18.019 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.781 -9.637 -19.223 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.371 -12.265 -18.508 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.635 -11.649 -20.156 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.992 -12.069 -19.616 1.00 0.00 H new ATOM 358 N CYS A 23 -9.136 -7.616 -18.607 1.00 0.00 N ATOM 359 CA CYS A 23 -8.964 -6.252 -18.103 1.00 0.00 C ATOM 360 C CYS A 23 -8.465 -5.347 -19.209 1.00 0.00 C ATOM 361 O CYS A 23 -8.927 -4.218 -19.303 1.00 0.00 O ATOM 362 CB CYS A 23 -7.955 -6.245 -16.949 1.00 0.00 C ATOM 363 SG CYS A 23 -8.741 -6.804 -15.409 1.00 0.00 S ATOM 0 H CYS A 23 -8.471 -8.293 -18.234 1.00 0.00 H new ATOM 0 HA CYS A 23 -9.927 -5.888 -17.747 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.113 -6.894 -17.191 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.554 -5.240 -16.815 1.00 0.00 H new ATOM 368 N ASN A 24 -7.550 -5.794 -20.035 1.00 0.00 N ATOM 369 CA ASN A 24 -7.032 -4.974 -21.115 1.00 0.00 C ATOM 370 C ASN A 24 -8.132 -4.619 -22.085 1.00 0.00 C ATOM 371 O ASN A 24 -8.053 -3.581 -22.737 1.00 0.00 O ATOM 372 CB ASN A 24 -5.908 -5.727 -21.827 1.00 0.00 C ATOM 373 CG ASN A 24 -5.380 -4.897 -22.987 1.00 0.00 C ATOM 374 OD1 ASN A 24 -5.423 -3.669 -22.941 1.00 0.00 O ATOM 375 ND2 ASN A 24 -4.886 -5.498 -24.034 1.00 0.00 N ATOM 0 H ASN A 24 -7.143 -6.728 -19.983 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.636 -4.046 -20.703 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.102 -5.942 -21.126 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.276 -6.686 -22.193 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.534 -4.949 -24.818 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.852 -6.517 -24.068 1.00 0.00 H new ATOM 382 N GLY A 25 -9.148 -5.464 -22.193 1.00 0.00 N ATOM 383 CA GLY A 25 -10.250 -5.186 -23.104 1.00 0.00 C ATOM 384 C GLY A 25 -11.274 -4.284 -22.447 1.00 0.00 C ATOM 385 O GLY A 25 -12.353 -4.064 -22.994 1.00 0.00 O ATOM 0 H GLY A 25 -9.233 -6.335 -21.670 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.869 -4.713 -24.009 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.722 -6.120 -23.407 1.00 0.00 H new ATOM 389 N CYS A 26 -10.966 -3.799 -21.241 1.00 0.00 N ATOM 390 CA CYS A 26 -11.900 -2.978 -20.487 1.00 0.00 C ATOM 391 C CYS A 26 -11.737 -1.480 -20.719 1.00 0.00 C ATOM 392 O CYS A 26 -11.708 -0.672 -19.792 1.00 0.00 O ATOM 393 CB CYS A 26 -11.799 -3.295 -18.991 1.00 0.00 C ATOM 394 SG CYS A 26 -13.332 -2.667 -18.231 1.00 0.00 S ATOM 0 H CYS A 26 -10.076 -3.964 -20.771 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.892 -3.235 -20.859 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.695 -4.368 -18.827 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.923 -2.818 -18.551 1.00 0.00 H new ATOM 399 N GLY A 27 -11.644 -1.148 -21.978 1.00 0.00 N ATOM 400 CA GLY A 27 -11.481 0.228 -22.378 1.00 0.00 C ATOM 401 C GLY A 27 -10.411 1.007 -21.610 1.00 0.00 C ATOM 402 O GLY A 27 -9.242 0.622 -21.601 1.00 0.00 O ATOM 0 H GLY A 27 -11.678 -1.814 -22.750 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.235 0.254 -23.440 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.436 0.740 -22.259 1.00 0.00 H new ATOM 406 N ASP A 28 -10.814 2.089 -20.953 1.00 0.00 N ATOM 407 CA ASP A 28 -9.863 2.904 -20.174 1.00 0.00 C ATOM 408 C ASP A 28 -9.841 2.493 -18.700 1.00 0.00 C ATOM 409 O ASP A 28 -9.283 3.205 -17.872 1.00 0.00 O ATOM 410 CB ASP A 28 -10.240 4.368 -20.322 1.00 0.00 C ATOM 411 CG ASP A 28 -10.037 4.806 -21.775 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.352 4.098 -22.498 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.576 5.834 -22.142 1.00 0.00 O ATOM 0 H ASP A 28 -11.777 2.426 -20.938 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.857 2.741 -20.561 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.279 4.518 -20.028 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.629 4.980 -19.658 1.00 0.00 H new ATOM 418 N GLN A 29 -10.416 1.363 -18.379 1.00 0.00 N ATOM 419 CA GLN A 29 -10.420 0.888 -16.991 1.00 0.00 C ATOM 420 C GLN A 29 -9.352 -0.166 -16.809 1.00 0.00 C ATOM 421 O GLN A 29 -9.342 -0.880 -15.810 1.00 0.00 O ATOM 422 CB GLN A 29 -11.785 0.309 -16.640 1.00 0.00 C ATOM 423 CG GLN A 29 -12.881 1.330 -16.945 1.00 0.00 C ATOM 424 CD GLN A 29 -12.577 2.648 -16.241 1.00 0.00 C ATOM 425 OE1 GLN A 29 -11.757 3.433 -16.719 1.00 0.00 O ATOM 426 NE2 GLN A 29 -13.178 2.929 -15.122 1.00 0.00 N ATOM 0 H GLN A 29 -10.888 0.748 -19.043 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.212 1.728 -16.328 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.959 -0.604 -17.209 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.813 0.037 -15.585 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.951 1.491 -18.021 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.847 0.947 -16.617 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.856 2.276 -14.730 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.971 3.802 -14.637 1.00 0.00 H new ATOM 435 N VAL A 30 -8.479 -0.294 -17.796 1.00 0.00 N ATOM 436 CA VAL A 30 -7.434 -1.294 -17.739 1.00 0.00 C ATOM 437 C VAL A 30 -6.730 -1.329 -16.394 1.00 0.00 C ATOM 438 O VAL A 30 -6.621 -2.388 -15.760 1.00 0.00 O ATOM 439 CB VAL A 30 -6.362 -1.017 -18.811 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.462 -2.262 -19.022 1.00 0.00 C ATOM 441 CG2 VAL A 30 -7.037 -0.621 -20.121 1.00 0.00 C ATOM 0 H VAL A 30 -8.476 0.280 -18.639 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.928 -2.251 -17.909 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.729 -0.197 -18.472 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.712 -2.044 -19.783 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.965 -2.515 -18.085 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.075 -3.103 -19.347 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.277 -0.426 -20.877 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.683 -1.432 -20.457 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.634 0.278 -19.966 1.00 0.00 H new ATOM 451 N ALA A 31 -6.221 -0.168 -15.958 1.00 0.00 N ATOM 452 CA ALA A 31 -5.507 -0.080 -14.713 1.00 0.00 C ATOM 453 C ALA A 31 -6.351 -0.411 -13.516 1.00 0.00 C ATOM 454 O ALA A 31 -5.905 -1.098 -12.592 1.00 0.00 O ATOM 455 CB ALA A 31 -4.794 1.262 -14.572 1.00 0.00 C ATOM 0 H ALA A 31 -6.300 0.715 -16.463 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.741 -0.854 -14.744 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.265 1.294 -13.620 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.081 1.383 -15.388 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.526 2.069 -14.608 1.00 0.00 H new ATOM 461 N ALA A 32 -7.588 0.083 -13.522 1.00 0.00 N ATOM 462 CA ALA A 32 -8.497 -0.148 -12.430 1.00 0.00 C ATOM 463 C ALA A 32 -8.839 -1.642 -12.379 1.00 0.00 C ATOM 464 O ALA A 32 -8.920 -2.253 -11.313 1.00 0.00 O ATOM 465 CB ALA A 32 -9.791 0.657 -12.670 1.00 0.00 C ATOM 0 H ALA A 32 -7.973 0.646 -14.280 1.00 0.00 H new ATOM 0 HA ALA A 32 -8.038 0.163 -11.491 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.484 0.486 -11.846 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.553 1.719 -12.730 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.252 0.335 -13.604 1.00 0.00 H new ATOM 471 N CYS A 33 -9.034 -2.192 -13.569 1.00 0.00 N ATOM 472 CA CYS A 33 -9.373 -3.609 -13.681 1.00 0.00 C ATOM 473 C CYS A 33 -8.223 -4.491 -13.227 1.00 0.00 C ATOM 474 O CYS A 33 -8.418 -5.588 -12.694 1.00 0.00 O ATOM 475 CB CYS A 33 -9.758 -3.974 -15.104 1.00 0.00 C ATOM 476 SG CYS A 33 -10.389 -5.670 -15.183 1.00 0.00 S ATOM 0 H CYS A 33 -8.966 -1.693 -14.456 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.229 -3.782 -13.028 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.516 -3.281 -15.470 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.892 -3.872 -15.758 1.00 0.00 H new ATOM 481 N GLU A 34 -6.996 -3.999 -13.457 1.00 0.00 N ATOM 482 CA GLU A 34 -5.806 -4.726 -13.096 1.00 0.00 C ATOM 483 C GLU A 34 -5.458 -4.521 -11.655 1.00 0.00 C ATOM 484 O GLU A 34 -4.622 -5.250 -11.123 1.00 0.00 O ATOM 485 CB GLU A 34 -4.621 -4.293 -13.972 1.00 0.00 C ATOM 486 CG GLU A 34 -4.718 -4.940 -15.355 1.00 0.00 C ATOM 487 CD GLU A 34 -3.427 -4.721 -16.124 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.460 -4.298 -15.514 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.422 -4.992 -17.313 1.00 0.00 O ATOM 0 H GLU A 34 -6.819 -3.095 -13.894 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.010 -5.784 -13.259 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.611 -3.208 -14.071 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.684 -4.578 -13.494 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.913 -6.008 -15.253 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.556 -4.514 -15.907 1.00 0.00 H new ATOM 496 N ALA A 35 -6.004 -3.515 -11.010 1.00 0.00 N ATOM 497 CA ALA A 35 -5.670 -3.178 -9.665 1.00 0.00 C ATOM 498 C ALA A 35 -5.621 -4.354 -8.726 1.00 0.00 C ATOM 499 O ALA A 35 -4.581 -4.657 -8.152 1.00 0.00 O ATOM 500 CB ALA A 35 -6.756 -2.234 -9.107 1.00 0.00 C ATOM 0 H ALA A 35 -6.706 -2.902 -11.424 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.676 -2.733 -9.711 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.513 -1.968 -8.078 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.800 -1.330 -9.715 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.723 -2.736 -9.133 1.00 0.00 H new ATOM 506 N GLU A 36 -6.740 -5.022 -8.570 1.00 0.00 N ATOM 507 CA GLU A 36 -6.809 -6.174 -7.674 1.00 0.00 C ATOM 508 C GLU A 36 -6.605 -7.510 -8.376 1.00 0.00 C ATOM 509 O GLU A 36 -7.358 -8.451 -8.155 1.00 0.00 O ATOM 510 CB GLU A 36 -8.143 -6.158 -6.942 1.00 0.00 C ATOM 511 CG GLU A 36 -8.208 -4.927 -6.023 1.00 0.00 C ATOM 512 CD GLU A 36 -9.570 -4.854 -5.345 1.00 0.00 C ATOM 513 OE1 GLU A 36 -10.344 -5.780 -5.516 1.00 0.00 O ATOM 514 OE2 GLU A 36 -9.821 -3.873 -4.668 1.00 0.00 O ATOM 0 H GLU A 36 -7.615 -4.797 -9.044 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.983 -6.081 -6.969 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.963 -6.133 -7.659 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.259 -7.070 -6.356 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.421 -4.982 -5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.032 -4.021 -6.602 1.00 0.00 H new ATOM 521 N CYS A 37 -5.608 -7.593 -9.252 1.00 0.00 N ATOM 522 CA CYS A 37 -5.369 -8.823 -9.987 1.00 0.00 C ATOM 523 C CYS A 37 -6.656 -9.275 -10.661 1.00 0.00 C ATOM 524 O CYS A 37 -6.968 -10.464 -10.704 1.00 0.00 O ATOM 525 CB CYS A 37 -4.832 -9.922 -9.051 1.00 0.00 C ATOM 526 SG CYS A 37 -3.273 -10.570 -9.655 1.00 0.00 S ATOM 0 H CYS A 37 -4.963 -6.833 -9.466 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.615 -8.636 -10.751 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.698 -9.518 -8.048 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.561 -10.729 -8.975 1.00 0.00 H new ATOM 531 N PHE A 38 -7.374 -8.346 -11.227 1.00 0.00 N ATOM 532 CA PHE A 38 -8.599 -8.680 -11.930 1.00 0.00 C ATOM 533 C PHE A 38 -9.665 -9.109 -10.952 1.00 0.00 C ATOM 534 O PHE A 38 -10.746 -9.541 -11.354 1.00 0.00 O ATOM 535 CB PHE A 38 -8.359 -9.768 -13.013 1.00 0.00 C ATOM 536 CG PHE A 38 -6.884 -9.809 -13.369 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.254 -8.690 -13.899 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.139 -10.973 -13.141 1.00 0.00 C ATOM 539 CE1 PHE A 38 -4.895 -8.744 -14.211 1.00 0.00 C ATOM 540 CE2 PHE A 38 -4.787 -11.015 -13.455 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.169 -9.897 -13.988 1.00 0.00 C ATOM 0 H PHE A 38 -7.141 -7.353 -11.220 1.00 0.00 H new ATOM 0 HA PHE A 38 -8.945 -7.785 -12.447 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.682 -10.741 -12.644 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.953 -9.550 -13.901 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.814 -7.782 -14.069 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.619 -11.843 -12.718 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.407 -7.877 -14.630 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.219 -11.918 -13.284 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.117 -9.927 -14.230 1.00 0.00 H new ATOM 551 N ARG A 39 -9.380 -8.966 -9.658 1.00 0.00 N ATOM 552 CA ARG A 39 -10.331 -9.311 -8.610 1.00 0.00 C ATOM 553 C ARG A 39 -11.023 -8.021 -8.149 1.00 0.00 C ATOM 554 O ARG A 39 -10.697 -7.462 -7.107 1.00 0.00 O ATOM 555 CB ARG A 39 -9.610 -9.978 -7.433 1.00 0.00 C ATOM 556 CG ARG A 39 -10.639 -10.638 -6.532 1.00 0.00 C ATOM 557 CD ARG A 39 -9.927 -11.314 -5.361 1.00 0.00 C ATOM 558 NE ARG A 39 -9.140 -12.446 -5.837 1.00 0.00 N ATOM 559 CZ ARG A 39 -8.433 -13.192 -4.996 1.00 0.00 C ATOM 560 NH1 ARG A 39 -7.738 -14.200 -5.445 1.00 0.00 N ATOM 561 NH2 ARG A 39 -8.436 -12.917 -3.720 1.00 0.00 N ATOM 0 H ARG A 39 -8.489 -8.610 -9.312 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.069 -10.016 -8.993 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.899 -10.719 -7.798 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.039 -9.237 -6.873 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.346 -9.895 -6.163 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.214 -11.373 -7.095 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.279 -10.597 -4.857 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.659 -11.653 -4.627 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.133 -12.668 -6.832 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.737 -14.415 -6.442 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.195 -14.773 -4.799 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.981 -12.129 -3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.893 -13.490 -3.074 1.00 0.00 H new ATOM 575 N ASN A 40 -11.988 -7.584 -8.950 1.00 0.00 N ATOM 576 CA ASN A 40 -12.748 -6.354 -8.618 1.00 0.00 C ATOM 577 C ASN A 40 -14.067 -6.326 -9.356 1.00 0.00 C ATOM 578 O ASN A 40 -14.342 -7.177 -10.205 1.00 0.00 O ATOM 579 CB ASN A 40 -11.893 -5.128 -8.964 1.00 0.00 C ATOM 580 CG ASN A 40 -11.400 -5.231 -10.396 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.074 -5.811 -11.237 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.256 -4.707 -10.719 1.00 0.00 N ATOM 0 H ASN A 40 -12.269 -8.041 -9.818 1.00 0.00 H new ATOM 0 HA ASN A 40 -12.972 -6.341 -7.551 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.478 -4.217 -8.836 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.045 -5.060 -8.282 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.915 -4.778 -11.678 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.699 -4.225 -10.014 1.00 0.00 H new ATOM 589 N ASP A 41 -14.919 -5.354 -8.988 1.00 0.00 N ATOM 590 CA ASP A 41 -16.223 -5.251 -9.606 1.00 0.00 C ATOM 591 C ASP A 41 -16.067 -4.814 -11.043 1.00 0.00 C ATOM 592 O ASP A 41 -16.867 -5.224 -11.882 1.00 0.00 O ATOM 593 CB ASP A 41 -17.091 -4.252 -8.830 1.00 0.00 C ATOM 594 CG ASP A 41 -17.340 -4.748 -7.416 1.00 0.00 C ATOM 595 OD1 ASP A 41 -17.118 -5.920 -7.174 1.00 0.00 O ATOM 596 OD2 ASP A 41 -17.739 -3.942 -6.589 1.00 0.00 O ATOM 0 H ASP A 41 -14.721 -4.648 -8.279 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.714 -6.224 -9.585 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -16.598 -3.280 -8.799 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -18.041 -4.111 -9.345 1.00 0.00 H new ATOM 601 N VAL A 42 -15.042 -4.042 -11.369 1.00 0.00 N ATOM 602 CA VAL A 42 -14.798 -3.640 -12.729 1.00 0.00 C ATOM 603 C VAL A 42 -14.501 -4.868 -13.578 1.00 0.00 C ATOM 604 O VAL A 42 -15.007 -5.006 -14.678 1.00 0.00 O ATOM 605 CB VAL A 42 -13.632 -2.644 -12.783 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.121 -2.508 -14.215 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.090 -1.275 -12.285 1.00 0.00 C ATOM 0 H VAL A 42 -14.364 -3.683 -10.696 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.685 -3.147 -13.127 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.830 -3.016 -12.145 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.294 -1.799 -14.240 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.778 -3.479 -14.573 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.926 -2.149 -14.856 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.256 -0.575 -12.327 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.901 -0.911 -12.916 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.440 -1.361 -11.256 1.00 0.00 H new ATOM 617 N TYR A 43 -13.683 -5.781 -13.043 1.00 0.00 N ATOM 618 CA TYR A 43 -13.330 -7.003 -13.752 1.00 0.00 C ATOM 619 C TYR A 43 -14.608 -7.736 -14.102 1.00 0.00 C ATOM 620 O TYR A 43 -14.810 -8.125 -15.250 1.00 0.00 O ATOM 621 CB TYR A 43 -12.436 -7.884 -12.859 1.00 0.00 C ATOM 622 CG TYR A 43 -12.341 -9.273 -13.445 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.137 -10.302 -12.928 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.473 -9.525 -14.508 1.00 0.00 C ATOM 625 CE1 TYR A 43 -13.060 -11.587 -13.471 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.393 -10.811 -15.052 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.188 -11.842 -14.535 1.00 0.00 C ATOM 628 OH TYR A 43 -12.110 -13.108 -15.075 1.00 0.00 O ATOM 0 H TYR A 43 -13.256 -5.691 -12.121 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.779 -6.767 -14.662 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.442 -7.445 -12.777 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.847 -7.932 -11.851 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.811 -10.102 -12.108 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -10.864 -8.729 -14.910 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.672 -12.382 -13.070 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.718 -11.009 -15.871 1.00 0.00 H new ATOM 0 HH TYR A 43 -11.457 -13.112 -15.806 1.00 0.00 H new ATOM 638 N THR A 44 -15.476 -7.909 -13.109 1.00 0.00 N ATOM 639 CA THR A 44 -16.728 -8.592 -13.336 1.00 0.00 C ATOM 640 C THR A 44 -17.528 -7.907 -14.431 1.00 0.00 C ATOM 641 O THR A 44 -17.957 -8.526 -15.393 1.00 0.00 O ATOM 642 CB THR A 44 -17.547 -8.686 -12.050 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.866 -9.532 -11.134 1.00 0.00 O ATOM 644 CG2 THR A 44 -18.933 -9.268 -12.353 1.00 0.00 C ATOM 0 H THR A 44 -15.330 -7.587 -12.152 1.00 0.00 H new ATOM 0 HA THR A 44 -16.498 -9.606 -13.663 1.00 0.00 H new ATOM 0 HB THR A 44 -17.669 -7.692 -11.620 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.382 -9.598 -10.304 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.510 -9.332 -11.431 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.452 -8.623 -13.062 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.824 -10.264 -12.782 1.00 0.00 H new ATOM 652 N ALA A 45 -17.689 -6.586 -14.292 1.00 0.00 N ATOM 653 CA ALA A 45 -18.418 -5.746 -15.249 1.00 0.00 C ATOM 654 C ALA A 45 -17.796 -5.912 -16.625 1.00 0.00 C ATOM 655 O ALA A 45 -18.505 -6.069 -17.611 1.00 0.00 O ATOM 656 CB ALA A 45 -18.255 -4.265 -14.790 1.00 0.00 C ATOM 0 H ALA A 45 -17.312 -6.064 -13.501 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.471 -6.025 -15.292 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.786 -3.610 -15.480 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.668 -4.147 -13.788 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.197 -4.001 -14.780 1.00 0.00 H new ATOM 662 N CYS A 46 -16.450 -5.886 -16.675 1.00 0.00 N ATOM 663 CA CYS A 46 -15.763 -6.039 -17.959 1.00 0.00 C ATOM 664 C CYS A 46 -15.928 -7.459 -18.498 1.00 0.00 C ATOM 665 O CYS A 46 -16.142 -7.674 -19.696 1.00 0.00 O ATOM 666 CB CYS A 46 -14.266 -5.673 -17.825 1.00 0.00 C ATOM 667 SG CYS A 46 -14.082 -4.068 -16.972 1.00 0.00 S ATOM 0 H CYS A 46 -15.839 -5.764 -15.867 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.219 -5.352 -18.672 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.743 -6.451 -17.269 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.807 -5.623 -18.812 1.00 0.00 H new ATOM 672 N HIS A 47 -15.798 -8.431 -17.596 1.00 0.00 N ATOM 673 CA HIS A 47 -15.896 -9.828 -17.982 1.00 0.00 C ATOM 674 C HIS A 47 -17.298 -10.158 -18.449 1.00 0.00 C ATOM 675 O HIS A 47 -17.478 -10.849 -19.452 1.00 0.00 O ATOM 676 CB HIS A 47 -15.512 -10.729 -16.801 1.00 0.00 C ATOM 677 CG HIS A 47 -15.450 -12.159 -17.254 1.00 0.00 C ATOM 678 ND1 HIS A 47 -16.579 -12.961 -17.327 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.403 -12.945 -17.662 1.00 0.00 C ATOM 680 CE1 HIS A 47 -16.186 -14.171 -17.765 1.00 0.00 C ATOM 681 NE2 HIS A 47 -14.870 -14.216 -17.985 1.00 0.00 N ATOM 0 H HIS A 47 -15.626 -8.274 -16.603 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.206 -10.006 -18.807 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.547 -10.423 -16.397 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.242 -10.623 -15.998 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -17.532 -12.684 -17.092 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -13.373 -12.626 -17.723 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -16.854 -15.005 -17.920 1.00 0.00 H new ATOM 689 N GLU A 48 -18.286 -9.672 -17.723 1.00 0.00 N ATOM 690 CA GLU A 48 -19.673 -9.914 -18.064 1.00 0.00 C ATOM 691 C GLU A 48 -20.049 -9.194 -19.350 1.00 0.00 C ATOM 692 O GLU A 48 -20.972 -9.601 -20.058 1.00 0.00 O ATOM 693 CB GLU A 48 -20.587 -9.468 -16.927 1.00 0.00 C ATOM 694 CG GLU A 48 -20.289 -10.300 -15.669 1.00 0.00 C ATOM 695 CD GLU A 48 -21.110 -9.775 -14.497 1.00 0.00 C ATOM 696 OE1 GLU A 48 -21.749 -8.749 -14.659 1.00 0.00 O ATOM 697 OE2 GLU A 48 -21.099 -10.415 -13.459 1.00 0.00 O ATOM 0 H GLU A 48 -18.151 -9.103 -16.887 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.801 -10.985 -18.219 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -20.435 -8.409 -16.719 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.631 -9.590 -17.217 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -20.526 -11.348 -15.850 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -19.226 -10.250 -15.432 1.00 0.00 H new ATOM 704 N ALA A 49 -19.354 -8.083 -19.624 1.00 0.00 N ATOM 705 CA ALA A 49 -19.637 -7.270 -20.794 1.00 0.00 C ATOM 706 C ALA A 49 -19.074 -7.920 -22.037 1.00 0.00 C ATOM 707 O ALA A 49 -19.547 -7.671 -23.148 1.00 0.00 O ATOM 708 CB ALA A 49 -19.022 -5.876 -20.622 1.00 0.00 C ATOM 0 H ALA A 49 -18.591 -7.733 -19.044 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.718 -7.180 -20.900 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.238 -5.272 -21.503 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.447 -5.397 -19.740 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -17.943 -5.967 -20.500 1.00 0.00 H new ATOM 714 N GLN A 50 -18.055 -8.765 -21.851 1.00 0.00 N ATOM 715 CA GLN A 50 -17.441 -9.460 -22.984 1.00 0.00 C ATOM 716 C GLN A 50 -18.128 -10.806 -23.211 1.00 0.00 C ATOM 717 O GLN A 50 -18.362 -11.564 -22.272 1.00 0.00 O ATOM 718 CB GLN A 50 -15.951 -9.648 -22.724 1.00 0.00 C ATOM 719 CG GLN A 50 -15.253 -8.295 -22.754 1.00 0.00 C ATOM 720 CD GLN A 50 -13.760 -8.479 -22.506 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.289 -9.608 -22.365 1.00 0.00 O ATOM 722 NE2 GLN A 50 -12.985 -7.434 -22.450 1.00 0.00 N ATOM 0 H GLN A 50 -17.644 -8.981 -20.943 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.564 -8.860 -23.886 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.798 -10.126 -21.757 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.520 -10.308 -23.477 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.414 -7.814 -23.719 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.679 -7.639 -21.995 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.379 -6.500 -22.567 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.984 -7.549 -22.289 1.00 0.00 H new ATOM 731 N LYS A 51 -18.408 -11.106 -24.481 1.00 0.00 N ATOM 732 CA LYS A 51 -19.037 -12.372 -24.837 1.00 0.00 C ATOM 733 C LYS A 51 -20.260 -12.630 -23.966 1.00 0.00 C ATOM 734 O LYS A 51 -20.470 -13.774 -23.601 1.00 0.00 O ATOM 735 CB LYS A 51 -18.033 -13.521 -24.665 1.00 0.00 C ATOM 736 CG LYS A 51 -16.901 -13.371 -25.685 1.00 0.00 C ATOM 737 CD LYS A 51 -15.903 -14.519 -25.514 1.00 0.00 C ATOM 738 CE LYS A 51 -14.769 -14.367 -26.531 1.00 0.00 C ATOM 739 NZ LYS A 51 -13.776 -15.461 -26.334 1.00 0.00 N ATOM 0 H LYS A 51 -18.210 -10.493 -25.272 1.00 0.00 H new ATOM 0 HA LYS A 51 -19.354 -12.317 -25.878 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -17.628 -13.515 -23.653 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -18.535 -14.479 -24.801 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -17.306 -13.375 -26.697 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -16.398 -12.414 -25.547 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -15.500 -14.517 -24.501 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -16.406 -15.476 -25.655 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -15.168 -14.402 -27.545 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -14.286 -13.397 -26.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.005 -15.359 -27.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.387 -15.408 -25.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -14.242 -16.381 -26.469 1.00 0.00 H new