USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 32 HIS : no HE2:sc= -2.23! C(o=-3.7!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot -47:sc= -1.45! USER MOD Set 2.1: A 22 THR OG1 : rot 139:sc= -1.31 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.43 K(o=-2.7,f=-4.5!) USER MOD Single : A 19 MET CE :methyl 166:sc= -2.26! (180deg=-3.33!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 15:sc= -0.339 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -14.9! C(o=-15!,f=-14!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.72 USER MOD Single : A 37 THR OG1 : rot -171:sc= 0.622 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0762 X(o=-0.076,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.599 2.628 -4.732 1.00 0.00 N ATOM 124 CA LEU A 13 5.356 1.320 -4.048 1.00 0.00 C ATOM 125 C LEU A 13 6.599 0.424 -4.149 1.00 0.00 C ATOM 126 O LEU A 13 7.345 0.507 -5.104 1.00 0.00 O ATOM 127 CB LEU A 13 4.161 0.679 -4.771 1.00 0.00 C ATOM 128 CG LEU A 13 2.886 0.859 -3.936 1.00 0.00 C ATOM 129 CD1 LEU A 13 3.014 0.087 -2.622 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.667 2.345 -3.636 1.00 0.00 C ATOM 0 HA LEU A 13 5.148 1.455 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.031 1.136 -5.752 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.351 -0.382 -4.936 1.00 0.00 H new ATOM 0 HG LEU A 13 2.035 0.475 -4.499 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.106 0.218 -2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.159 -0.972 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.869 0.464 -2.060 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.761 2.467 -3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.520 2.733 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.565 2.894 -4.572 1.00 0.00 H new ATOM 142 N PRO A 14 6.788 -0.408 -3.152 1.00 0.00 N ATOM 143 CA PRO A 14 7.951 -1.319 -3.133 1.00 0.00 C ATOM 144 C PRO A 14 7.663 -2.603 -3.925 1.00 0.00 C ATOM 145 O PRO A 14 6.597 -2.779 -4.479 1.00 0.00 O ATOM 146 CB PRO A 14 8.155 -1.593 -1.647 1.00 0.00 C ATOM 147 CG PRO A 14 6.825 -1.343 -0.991 1.00 0.00 C ATOM 148 CD PRO A 14 5.949 -0.582 -1.959 1.00 0.00 C ATOM 0 HA PRO A 14 8.839 -0.898 -3.604 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.485 -2.619 -1.481 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.923 -0.940 -1.232 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.355 -2.287 -0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.957 -0.773 -0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.039 -1.135 -2.191 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.642 0.379 -1.546 1.00 0.00 H new ATOM 156 N ALA A 15 8.623 -3.491 -4.001 1.00 0.00 N ATOM 157 CA ALA A 15 8.427 -4.756 -4.776 1.00 0.00 C ATOM 158 C ALA A 15 7.369 -5.650 -4.120 1.00 0.00 C ATOM 159 O ALA A 15 7.150 -5.599 -2.927 1.00 0.00 O ATOM 160 CB ALA A 15 9.793 -5.444 -4.755 1.00 0.00 C ATOM 0 H ALA A 15 9.537 -3.394 -3.558 1.00 0.00 H new ATOM 0 HA ALA A 15 8.075 -4.558 -5.788 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.736 -6.384 -5.304 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.534 -4.795 -5.222 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.084 -5.644 -3.724 1.00 0.00 H new ATOM 166 N GLY A 16 6.708 -6.472 -4.901 1.00 0.00 N ATOM 167 CA GLY A 16 5.660 -7.372 -4.345 1.00 0.00 C ATOM 168 C GLY A 16 4.694 -6.556 -3.502 1.00 0.00 C ATOM 169 O GLY A 16 4.252 -6.979 -2.452 1.00 0.00 O ATOM 0 H GLY A 16 6.855 -6.555 -5.907 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.125 -7.869 -5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.119 -8.153 -3.739 1.00 0.00 H new ATOM 173 N TRP A 17 4.373 -5.385 -3.953 1.00 0.00 N ATOM 174 CA TRP A 17 3.445 -4.530 -3.184 1.00 0.00 C ATOM 175 C TRP A 17 2.569 -3.725 -4.139 1.00 0.00 C ATOM 176 O TRP A 17 2.664 -2.517 -4.228 1.00 0.00 O ATOM 177 CB TRP A 17 4.356 -3.629 -2.371 1.00 0.00 C ATOM 178 CG TRP A 17 4.633 -4.270 -1.048 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.856 -4.605 -0.578 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.682 -4.659 -0.026 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.712 -5.153 0.686 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.386 -5.209 1.068 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.287 -4.577 0.054 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.720 -5.660 2.208 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.610 -5.030 1.194 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.325 -5.569 2.273 1.00 0.00 C ATOM 0 H TRP A 17 4.715 -4.982 -4.825 1.00 0.00 H new ATOM 0 HA TRP A 17 2.764 -5.095 -2.548 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.289 -3.457 -2.907 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.888 -2.655 -2.225 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.791 -4.468 -1.102 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.489 -5.475 1.263 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.727 -4.161 -0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.277 -6.076 3.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.533 -4.964 1.242 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.800 -5.913 3.152 1.00 0.00 H new ATOM 197 N GLU A 18 1.706 -4.396 -4.845 1.00 0.00 N ATOM 198 CA GLU A 18 0.800 -3.692 -5.797 1.00 0.00 C ATOM 199 C GLU A 18 -0.337 -3.062 -5.015 1.00 0.00 C ATOM 200 O GLU A 18 -0.288 -2.948 -3.809 1.00 0.00 O ATOM 201 CB GLU A 18 0.273 -4.790 -6.732 1.00 0.00 C ATOM 202 CG GLU A 18 0.156 -4.270 -8.170 1.00 0.00 C ATOM 203 CD GLU A 18 1.497 -3.695 -8.632 1.00 0.00 C ATOM 204 OE1 GLU A 18 2.513 -4.306 -8.343 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.486 -2.653 -9.267 1.00 0.00 O ATOM 0 H GLU A 18 1.587 -5.408 -4.805 1.00 0.00 H new ATOM 0 HA GLU A 18 1.298 -2.900 -6.356 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.943 -5.650 -6.705 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.701 -5.134 -6.384 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.150 -5.079 -8.834 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.616 -3.503 -8.226 1.00 0.00 H new ATOM 212 N MET A 19 -1.356 -2.654 -5.691 1.00 0.00 N ATOM 213 CA MET A 19 -2.507 -2.040 -4.990 1.00 0.00 C ATOM 214 C MET A 19 -3.686 -1.895 -5.936 1.00 0.00 C ATOM 215 O MET A 19 -3.533 -1.796 -7.137 1.00 0.00 O ATOM 216 CB MET A 19 -2.005 -0.688 -4.487 1.00 0.00 C ATOM 217 CG MET A 19 -1.786 0.290 -5.651 1.00 0.00 C ATOM 218 SD MET A 19 -0.198 -0.055 -6.449 1.00 0.00 S ATOM 219 CE MET A 19 0.576 1.544 -6.105 1.00 0.00 C ATOM 0 H MET A 19 -1.447 -2.717 -6.705 1.00 0.00 H new ATOM 0 HA MET A 19 -2.863 -2.652 -4.161 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.726 -0.267 -3.786 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.071 -0.824 -3.942 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.596 0.196 -6.375 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.804 1.316 -5.284 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.648 1.476 -6.288 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.145 2.305 -6.756 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.402 1.816 -5.064 1.00 0.00 H new ATOM 229 N ALA A 20 -4.865 -1.905 -5.399 1.00 0.00 N ATOM 230 CA ALA A 20 -6.062 -1.796 -6.257 1.00 0.00 C ATOM 231 C ALA A 20 -7.264 -1.372 -5.414 1.00 0.00 C ATOM 232 O ALA A 20 -7.190 -1.309 -4.201 1.00 0.00 O ATOM 233 CB ALA A 20 -6.236 -3.206 -6.815 1.00 0.00 C ATOM 0 H ALA A 20 -5.051 -1.984 -4.399 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.969 -1.053 -7.049 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.106 -3.233 -7.471 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.347 -3.486 -7.380 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.379 -3.907 -5.993 1.00 0.00 H new ATOM 239 N LYS A 21 -8.365 -1.070 -6.038 1.00 0.00 N ATOM 240 CA LYS A 21 -9.559 -0.639 -5.261 1.00 0.00 C ATOM 241 C LYS A 21 -10.505 -1.818 -5.031 1.00 0.00 C ATOM 242 O LYS A 21 -10.538 -2.763 -5.795 1.00 0.00 O ATOM 243 CB LYS A 21 -10.231 0.428 -6.123 1.00 0.00 C ATOM 244 CG LYS A 21 -10.587 -0.164 -7.489 1.00 0.00 C ATOM 245 CD LYS A 21 -11.901 0.446 -7.981 1.00 0.00 C ATOM 246 CE LYS A 21 -11.851 0.604 -9.502 1.00 0.00 C ATOM 247 NZ LYS A 21 -12.659 -0.530 -10.031 1.00 0.00 N ATOM 0 H LYS A 21 -8.491 -1.102 -7.050 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.289 -0.258 -4.276 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.131 0.795 -5.629 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.565 1.282 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.789 0.038 -8.204 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.682 -1.247 -7.415 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.739 -0.191 -7.698 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.064 1.415 -7.509 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.265 1.563 -9.814 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.826 0.564 -9.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.673 -0.491 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.237 -1.430 -9.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.632 -0.462 -9.669 1.00 0.00 H new ATOM 261 N THR A 22 -11.278 -1.762 -3.984 1.00 0.00 N ATOM 262 CA THR A 22 -12.231 -2.871 -3.696 1.00 0.00 C ATOM 263 C THR A 22 -13.613 -2.529 -4.253 1.00 0.00 C ATOM 264 O THR A 22 -13.746 -1.791 -5.208 1.00 0.00 O ATOM 265 CB THR A 22 -12.275 -2.972 -2.169 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.859 -1.792 -1.635 1.00 0.00 O ATOM 267 CG2 THR A 22 -10.854 -3.137 -1.622 1.00 0.00 C ATOM 0 H THR A 22 -11.292 -0.994 -3.313 1.00 0.00 H new ATOM 0 HA THR A 22 -11.925 -3.811 -4.155 1.00 0.00 H new ATOM 0 HB THR A 22 -12.873 -3.836 -1.879 1.00 0.00 H new ATOM 0 HG1 THR A 22 -13.463 -2.029 -0.901 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.889 -3.209 -0.535 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.410 -4.044 -2.031 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.251 -2.276 -1.910 1.00 0.00 H new ATOM 275 N SER A 23 -14.641 -3.066 -3.662 1.00 0.00 N ATOM 276 CA SER A 23 -16.026 -2.786 -4.148 1.00 0.00 C ATOM 277 C SER A 23 -16.238 -1.282 -4.377 1.00 0.00 C ATOM 278 O SER A 23 -17.036 -0.882 -5.201 1.00 0.00 O ATOM 279 CB SER A 23 -16.943 -3.290 -3.032 1.00 0.00 C ATOM 280 OG SER A 23 -17.732 -4.365 -3.518 1.00 0.00 O ATOM 0 H SER A 23 -14.585 -3.691 -2.858 1.00 0.00 H new ATOM 0 HA SER A 23 -16.226 -3.273 -5.102 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.349 -3.617 -2.179 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.586 -2.482 -2.682 1.00 0.00 H new ATOM 0 HG SER A 23 -18.319 -4.690 -2.803 1.00 0.00 H new ATOM 286 N SER A 24 -15.539 -0.447 -3.655 1.00 0.00 N ATOM 287 CA SER A 24 -15.717 1.022 -3.844 1.00 0.00 C ATOM 288 C SER A 24 -14.384 1.674 -4.224 1.00 0.00 C ATOM 289 O SER A 24 -14.110 1.916 -5.383 1.00 0.00 O ATOM 290 CB SER A 24 -16.205 1.539 -2.490 1.00 0.00 C ATOM 291 OG SER A 24 -17.617 1.410 -2.416 1.00 0.00 O ATOM 0 H SER A 24 -14.856 -0.716 -2.947 1.00 0.00 H new ATOM 0 HA SER A 24 -16.420 1.254 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.735 0.977 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.917 2.582 -2.362 1.00 0.00 H new ATOM 0 HG SER A 24 -17.931 1.739 -1.548 1.00 0.00 H new ATOM 297 N GLY A 25 -13.553 1.960 -3.259 1.00 0.00 N ATOM 298 CA GLY A 25 -12.240 2.594 -3.573 1.00 0.00 C ATOM 299 C GLY A 25 -11.282 2.418 -2.396 1.00 0.00 C ATOM 300 O GLY A 25 -10.357 3.184 -2.223 1.00 0.00 O ATOM 0 H GLY A 25 -13.725 1.783 -2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.814 2.144 -4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.380 3.654 -3.784 1.00 0.00 H new ATOM 304 N GLN A 26 -11.482 1.410 -1.590 1.00 0.00 N ATOM 305 CA GLN A 26 -10.560 1.195 -0.441 1.00 0.00 C ATOM 306 C GLN A 26 -9.180 0.821 -0.978 1.00 0.00 C ATOM 307 O GLN A 26 -8.812 -0.336 -1.024 1.00 0.00 O ATOM 308 CB GLN A 26 -11.167 0.037 0.350 1.00 0.00 C ATOM 309 CG GLN A 26 -12.400 0.529 1.110 1.00 0.00 C ATOM 310 CD GLN A 26 -13.312 -0.658 1.427 1.00 0.00 C ATOM 311 OE1 GLN A 26 -12.853 -1.775 1.555 1.00 0.00 O ATOM 312 NE2 GLN A 26 -14.595 -0.461 1.558 1.00 0.00 N ATOM 0 H GLN A 26 -12.239 0.731 -1.677 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.443 2.080 0.184 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.442 -0.774 -0.325 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.433 -0.365 1.048 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.098 1.025 2.032 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.938 1.265 0.513 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.981 0.477 1.451 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.213 -1.245 1.768 1.00 0.00 H new ATOM 321 N ARG A 27 -8.423 1.794 -1.407 1.00 0.00 N ATOM 322 CA ARG A 27 -7.073 1.507 -1.969 1.00 0.00 C ATOM 323 C ARG A 27 -6.291 0.552 -1.072 1.00 0.00 C ATOM 324 O ARG A 27 -5.734 0.944 -0.065 1.00 0.00 O ATOM 325 CB ARG A 27 -6.369 2.859 -2.039 1.00 0.00 C ATOM 326 CG ARG A 27 -5.860 3.082 -3.461 1.00 0.00 C ATOM 327 CD ARG A 27 -4.736 4.117 -3.443 1.00 0.00 C ATOM 328 NE ARG A 27 -5.323 5.332 -4.084 1.00 0.00 N ATOM 329 CZ ARG A 27 -4.664 6.469 -4.100 1.00 0.00 C ATOM 330 NH1 ARG A 27 -3.476 6.570 -3.559 1.00 0.00 N ATOM 331 NH2 ARG A 27 -5.204 7.514 -4.665 1.00 0.00 N ATOM 0 H ARG A 27 -8.683 2.780 -1.392 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.145 1.026 -2.945 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.056 3.656 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.539 2.888 -1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.498 2.143 -3.880 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.674 3.424 -4.101 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.408 4.327 -2.425 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.864 3.763 -3.992 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.246 5.279 -4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.047 5.758 -3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.980 7.461 -3.581 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.129 7.444 -5.089 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.701 8.401 -4.683 1.00 0.00 H new ATOM 345 N TYR A 28 -6.227 -0.694 -1.442 1.00 0.00 N ATOM 346 CA TYR A 28 -5.458 -1.662 -0.621 1.00 0.00 C ATOM 347 C TYR A 28 -4.234 -2.123 -1.404 1.00 0.00 C ATOM 348 O TYR A 28 -4.320 -2.460 -2.569 1.00 0.00 O ATOM 349 CB TYR A 28 -6.417 -2.820 -0.325 1.00 0.00 C ATOM 350 CG TYR A 28 -6.694 -3.638 -1.569 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.716 -3.258 -2.445 1.00 0.00 C ATOM 352 CD2 TYR A 28 -5.955 -4.798 -1.821 1.00 0.00 C ATOM 353 CE1 TYR A 28 -8.002 -4.039 -3.570 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.237 -5.576 -2.948 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.262 -5.199 -3.821 1.00 0.00 C ATOM 356 OH TYR A 28 -7.544 -5.971 -4.930 1.00 0.00 O ATOM 0 H TYR A 28 -6.672 -1.082 -2.274 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.094 -1.229 0.311 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.989 -3.461 0.446 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.354 -2.427 0.070 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.285 -2.360 -2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.166 -5.093 -1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.793 -3.746 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.662 -6.469 -3.144 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.106 -5.460 -5.550 1.00 0.00 H new ATOM 366 N PHE A 29 -3.094 -2.115 -0.784 1.00 0.00 N ATOM 367 CA PHE A 29 -1.865 -2.528 -1.505 1.00 0.00 C ATOM 368 C PHE A 29 -1.700 -4.046 -1.468 1.00 0.00 C ATOM 369 O PHE A 29 -1.567 -4.654 -0.424 1.00 0.00 O ATOM 370 CB PHE A 29 -0.729 -1.809 -0.779 1.00 0.00 C ATOM 371 CG PHE A 29 -0.925 -0.317 -0.947 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.718 0.391 -0.036 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.330 0.354 -2.023 1.00 0.00 C ATOM 374 CE1 PHE A 29 -1.914 1.767 -0.199 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.525 1.730 -2.184 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.317 2.437 -1.273 1.00 0.00 C ATOM 0 H PHE A 29 -2.959 -1.841 0.189 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.890 -2.265 -2.563 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.726 -2.075 0.278 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.235 -2.113 -1.187 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.179 -0.125 0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.279 -0.191 -2.729 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.526 2.312 0.504 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.064 2.247 -3.012 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.468 3.499 -1.398 1.00 0.00 H new ATOM 386 N LYS A 30 -1.715 -4.655 -2.618 1.00 0.00 N ATOM 387 CA LYS A 30 -1.563 -6.127 -2.705 1.00 0.00 C ATOM 388 C LYS A 30 -0.112 -6.518 -2.437 1.00 0.00 C ATOM 389 O LYS A 30 0.816 -5.857 -2.871 1.00 0.00 O ATOM 390 CB LYS A 30 -1.956 -6.454 -4.136 1.00 0.00 C ATOM 391 CG LYS A 30 -3.437 -6.177 -4.330 1.00 0.00 C ATOM 392 CD LYS A 30 -4.124 -7.426 -4.889 1.00 0.00 C ATOM 393 CE LYS A 30 -4.957 -7.046 -6.114 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.262 -7.691 -7.263 1.00 0.00 N ATOM 0 H LYS A 30 -1.828 -4.184 -3.516 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.170 -6.664 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.369 -5.855 -4.832 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.739 -7.500 -4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.892 -5.894 -3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.574 -5.338 -5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.378 -8.173 -5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.762 -7.875 -4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.983 -7.403 -6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.006 -5.964 -6.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.774 -7.477 -8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.290 -7.326 -7.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.236 -8.721 -7.119 1.00 0.00 H new ATOM 408 N ASN A 31 0.080 -7.578 -1.715 1.00 0.00 N ATOM 409 CA ASN A 31 1.463 -8.025 -1.380 1.00 0.00 C ATOM 410 C ASN A 31 1.807 -9.321 -2.124 1.00 0.00 C ATOM 411 O ASN A 31 1.246 -10.362 -1.845 1.00 0.00 O ATOM 412 CB ASN A 31 1.400 -8.288 0.130 1.00 0.00 C ATOM 413 CG ASN A 31 2.757 -8.060 0.817 1.00 0.00 C ATOM 414 OD1 ASN A 31 2.845 -8.175 2.023 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.826 -7.761 0.127 1.00 0.00 N ATOM 0 H ASN A 31 -0.665 -8.163 -1.337 1.00 0.00 H new ATOM 0 HA ASN A 31 2.222 -7.294 -1.660 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.653 -7.634 0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.074 -9.313 0.305 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.719 -7.628 0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.767 -7.661 -0.886 1.00 0.00 H new ATOM 422 N HIS A 32 2.734 -9.285 -3.051 1.00 0.00 N ATOM 423 CA HIS A 32 3.092 -10.545 -3.763 1.00 0.00 C ATOM 424 C HIS A 32 4.303 -11.179 -3.076 1.00 0.00 C ATOM 425 O HIS A 32 4.425 -12.386 -3.002 1.00 0.00 O ATOM 426 CB HIS A 32 3.413 -10.137 -5.200 1.00 0.00 C ATOM 427 CG HIS A 32 2.237 -9.396 -5.780 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.158 -10.055 -6.348 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.949 -8.057 -5.874 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.278 -9.121 -6.753 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.711 -7.887 -6.487 1.00 0.00 N ATOM 0 H HIS A 32 3.248 -8.453 -3.339 1.00 0.00 H new ATOM 0 HA HIS A 32 2.288 -11.281 -3.748 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.302 -9.506 -5.222 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.634 -11.020 -5.800 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.050 -11.065 -6.442 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.586 -7.257 -5.525 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.663 -9.343 -7.234 1.00 0.00 H new ATOM 439 N ILE A 33 5.184 -10.374 -2.541 1.00 0.00 N ATOM 440 CA ILE A 33 6.365 -10.942 -1.823 1.00 0.00 C ATOM 441 C ILE A 33 5.865 -11.715 -0.602 1.00 0.00 C ATOM 442 O ILE A 33 6.472 -12.669 -0.159 1.00 0.00 O ATOM 443 CB ILE A 33 7.232 -9.750 -1.385 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.364 -8.677 -0.711 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.945 -9.154 -2.597 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.248 -7.786 0.164 1.00 0.00 C ATOM 0 H ILE A 33 5.138 -9.355 -2.569 1.00 0.00 H new ATOM 0 HA ILE A 33 6.942 -11.620 -2.452 1.00 0.00 H new ATOM 0 HB ILE A 33 7.974 -10.102 -0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.857 -8.076 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.590 -9.147 -0.105 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.558 -8.310 -2.280 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.581 -9.912 -3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.206 -8.814 -3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.634 -7.023 0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.734 -8.393 0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.006 -7.306 -0.455 1.00 0.00 H new ATOM 458 N ASP A 34 4.747 -11.305 -0.067 1.00 0.00 N ATOM 459 CA ASP A 34 4.171 -12.004 1.118 1.00 0.00 C ATOM 460 C ASP A 34 2.793 -12.591 0.771 1.00 0.00 C ATOM 461 O ASP A 34 2.202 -13.307 1.556 1.00 0.00 O ATOM 462 CB ASP A 34 4.040 -10.923 2.190 1.00 0.00 C ATOM 463 CG ASP A 34 4.304 -11.536 3.568 1.00 0.00 C ATOM 464 OD1 ASP A 34 4.045 -12.718 3.728 1.00 0.00 O ATOM 465 OD2 ASP A 34 4.758 -10.813 4.438 1.00 0.00 O ATOM 0 H ASP A 34 4.204 -10.510 -0.403 1.00 0.00 H new ATOM 0 HA ASP A 34 4.794 -12.834 1.451 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.748 -10.117 1.997 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.042 -10.485 2.160 1.00 0.00 H new ATOM 470 N GLN A 35 2.279 -12.297 -0.400 1.00 0.00 N ATOM 471 CA GLN A 35 0.944 -12.838 -0.802 1.00 0.00 C ATOM 472 C GLN A 35 -0.139 -12.410 0.194 1.00 0.00 C ATOM 473 O GLN A 35 -0.523 -13.163 1.067 1.00 0.00 O ATOM 474 CB GLN A 35 1.105 -14.361 -0.799 1.00 0.00 C ATOM 475 CG GLN A 35 1.101 -14.877 -2.239 1.00 0.00 C ATOM 476 CD GLN A 35 2.263 -15.854 -2.434 1.00 0.00 C ATOM 477 OE1 GLN A 35 2.299 -16.902 -1.821 1.00 0.00 O ATOM 478 NE2 GLN A 35 3.221 -15.551 -3.268 1.00 0.00 N ATOM 0 H GLN A 35 2.730 -11.703 -1.096 1.00 0.00 H new ATOM 0 HA GLN A 35 0.635 -12.463 -1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.036 -14.638 -0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.295 -14.822 -0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.155 -15.373 -2.456 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.192 -14.044 -2.936 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.190 -14.671 -3.782 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.000 -16.195 -3.405 1.00 0.00 H new ATOM 487 N THR A 36 -0.641 -11.209 0.063 1.00 0.00 N ATOM 488 CA THR A 36 -1.710 -10.731 0.998 1.00 0.00 C ATOM 489 C THR A 36 -2.123 -9.298 0.642 1.00 0.00 C ATOM 490 O THR A 36 -1.307 -8.483 0.267 1.00 0.00 O ATOM 491 CB THR A 36 -1.095 -10.767 2.407 1.00 0.00 C ATOM 492 OG1 THR A 36 0.322 -10.861 2.324 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.643 -11.972 3.174 1.00 0.00 C ATOM 0 H THR A 36 -0.358 -10.537 -0.650 1.00 0.00 H new ATOM 0 HA THR A 36 -2.601 -11.356 0.935 1.00 0.00 H new ATOM 0 HB THR A 36 -1.358 -9.848 2.931 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.702 -10.882 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.207 -11.997 4.173 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.727 -11.890 3.254 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.386 -12.889 2.643 1.00 0.00 H new ATOM 501 N THR A 37 -3.385 -8.985 0.762 1.00 0.00 N ATOM 502 CA THR A 37 -3.849 -7.604 0.439 1.00 0.00 C ATOM 503 C THR A 37 -3.973 -6.785 1.728 1.00 0.00 C ATOM 504 O THR A 37 -4.559 -7.229 2.696 1.00 0.00 O ATOM 505 CB THR A 37 -5.222 -7.790 -0.218 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.127 -8.338 0.730 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.096 -8.737 -1.411 1.00 0.00 C ATOM 0 H THR A 37 -4.116 -9.626 1.070 1.00 0.00 H new ATOM 0 HA THR A 37 -3.158 -7.072 -0.215 1.00 0.00 H new ATOM 0 HB THR A 37 -5.594 -6.825 -0.562 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.958 -8.594 0.279 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.073 -8.868 -1.876 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.401 -8.316 -2.138 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.724 -9.703 -1.071 1.00 0.00 H new ATOM 515 N THR A 38 -3.423 -5.599 1.760 1.00 0.00 N ATOM 516 CA THR A 38 -3.519 -4.779 3.005 1.00 0.00 C ATOM 517 C THR A 38 -4.052 -3.372 2.700 1.00 0.00 C ATOM 518 O THR A 38 -4.003 -2.903 1.579 1.00 0.00 O ATOM 519 CB THR A 38 -2.089 -4.718 3.564 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.121 -4.175 4.875 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.204 -3.842 2.671 1.00 0.00 C ATOM 0 H THR A 38 -2.917 -5.166 0.987 1.00 0.00 H new ATOM 0 HA THR A 38 -4.214 -5.216 3.722 1.00 0.00 H new ATOM 0 HB THR A 38 -1.675 -5.726 3.589 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.210 -4.136 5.235 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.194 -3.809 3.080 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.174 -4.261 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.613 -2.832 2.632 1.00 0.00 H new ATOM 529 N TRP A 39 -4.557 -2.701 3.700 1.00 0.00 N ATOM 530 CA TRP A 39 -5.096 -1.331 3.493 1.00 0.00 C ATOM 531 C TRP A 39 -3.953 -0.311 3.442 1.00 0.00 C ATOM 532 O TRP A 39 -3.689 0.293 2.421 1.00 0.00 O ATOM 533 CB TRP A 39 -5.987 -1.068 4.708 1.00 0.00 C ATOM 534 CG TRP A 39 -7.043 -2.124 4.802 1.00 0.00 C ATOM 535 CD1 TRP A 39 -6.876 -3.346 5.362 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.424 -2.073 4.338 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.064 -4.046 5.268 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.047 -3.305 4.645 1.00 0.00 C ATOM 539 CE3 TRP A 39 -9.188 -1.088 3.687 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.380 -3.551 4.319 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -10.530 -1.334 3.357 1.00 0.00 C ATOM 542 CH2 TRP A 39 -11.124 -2.563 3.672 1.00 0.00 C ATOM 0 H TRP A 39 -4.619 -3.048 4.657 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.644 -1.243 2.555 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.385 -1.061 5.617 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.450 -0.085 4.625 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -5.964 -3.713 5.809 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.198 -4.995 5.617 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -8.740 -0.137 3.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.834 -4.500 4.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -11.108 -0.571 2.857 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -12.157 -2.746 3.414 1.00 0.00 H new ATOM 553 N GLN A 40 -3.277 -0.114 4.542 1.00 0.00 N ATOM 554 CA GLN A 40 -2.154 0.869 4.568 1.00 0.00 C ATOM 555 C GLN A 40 -1.179 0.603 3.417 1.00 0.00 C ATOM 556 O GLN A 40 -1.252 -0.411 2.752 1.00 0.00 O ATOM 557 CB GLN A 40 -1.466 0.646 5.914 1.00 0.00 C ATOM 558 CG GLN A 40 -0.974 -0.800 6.002 1.00 0.00 C ATOM 559 CD GLN A 40 -0.998 -1.259 7.462 1.00 0.00 C ATOM 560 OE1 GLN A 40 0.030 -1.568 8.031 1.00 0.00 O ATOM 561 NE2 GLN A 40 -2.137 -1.317 8.096 1.00 0.00 N ATOM 0 H GLN A 40 -3.454 -0.592 5.426 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.505 1.894 4.451 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.628 1.334 6.024 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.160 0.856 6.728 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.606 -1.448 5.395 1.00 0.00 H new ATOM 0 HG3 GLN A 40 0.037 -0.876 5.602 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.000 -1.058 7.619 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.164 -1.622 9.069 1.00 0.00 H new ATOM 570 N ASP A 41 -0.268 1.507 3.179 1.00 0.00 N ATOM 571 CA ASP A 41 0.710 1.308 2.071 1.00 0.00 C ATOM 572 C ASP A 41 2.015 0.710 2.615 1.00 0.00 C ATOM 573 O ASP A 41 2.443 1.050 3.700 1.00 0.00 O ATOM 574 CB ASP A 41 0.956 2.707 1.506 1.00 0.00 C ATOM 575 CG ASP A 41 2.004 2.632 0.393 1.00 0.00 C ATOM 576 OD1 ASP A 41 1.639 2.278 -0.715 1.00 0.00 O ATOM 577 OD2 ASP A 41 3.153 2.932 0.669 1.00 0.00 O ATOM 0 H ASP A 41 -0.158 2.375 3.704 1.00 0.00 H new ATOM 0 HA ASP A 41 0.339 0.620 1.311 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.026 3.122 1.117 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.297 3.375 2.297 1.00 0.00 H new ATOM 582 N PRO A 42 2.611 -0.167 1.841 1.00 0.00 N ATOM 583 CA PRO A 42 3.880 -0.811 2.264 1.00 0.00 C ATOM 584 C PRO A 42 5.038 0.191 2.216 1.00 0.00 C ATOM 585 O PRO A 42 6.074 -0.016 2.815 1.00 0.00 O ATOM 586 CB PRO A 42 4.080 -1.920 1.235 1.00 0.00 C ATOM 587 CG PRO A 42 3.328 -1.464 0.027 1.00 0.00 C ATOM 588 CD PRO A 42 2.169 -0.640 0.519 1.00 0.00 C ATOM 0 HA PRO A 42 3.847 -1.184 3.288 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.137 -2.065 1.011 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.698 -2.873 1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.970 -0.875 -0.628 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.977 -2.317 -0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.956 0.192 -0.153 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.258 -1.234 0.591 1.00 0.00 H new ATOM 596 N ARG A 43 4.873 1.276 1.508 1.00 0.00 N ATOM 597 CA ARG A 43 5.970 2.285 1.426 1.00 0.00 C ATOM 598 C ARG A 43 5.671 3.472 2.347 1.00 0.00 C ATOM 599 O ARG A 43 6.555 4.222 2.712 1.00 0.00 O ATOM 600 CB ARG A 43 5.987 2.731 -0.036 1.00 0.00 C ATOM 601 CG ARG A 43 7.340 2.383 -0.659 1.00 0.00 C ATOM 602 CD ARG A 43 7.866 3.587 -1.442 1.00 0.00 C ATOM 603 NE ARG A 43 9.336 3.603 -1.178 1.00 0.00 N ATOM 604 CZ ARG A 43 10.156 4.262 -1.965 1.00 0.00 C ATOM 605 NH1 ARG A 43 9.708 4.924 -3.003 1.00 0.00 N ATOM 606 NH2 ARG A 43 11.435 4.256 -1.708 1.00 0.00 N ATOM 0 H ARG A 43 4.029 1.507 0.984 1.00 0.00 H new ATOM 0 HA ARG A 43 6.931 1.877 1.740 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.184 2.241 -0.586 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.809 3.804 -0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.050 2.104 0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.237 1.522 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.657 3.488 -2.507 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.394 4.512 -1.109 1.00 0.00 H new ATOM 0 HE ARG A 43 9.708 3.095 -0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.709 4.933 -3.210 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.358 5.431 -3.604 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.791 3.743 -0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.079 4.765 -2.313 1.00 0.00 H new ATOM 620 N LYS A 44 4.435 3.651 2.724 1.00 0.00 N ATOM 621 CA LYS A 44 4.086 4.792 3.618 1.00 0.00 C ATOM 622 C LYS A 44 3.858 4.296 5.048 1.00 0.00 C ATOM 623 O LYS A 44 4.544 4.691 5.969 1.00 0.00 O ATOM 624 CB LYS A 44 2.794 5.369 3.038 1.00 0.00 C ATOM 625 CG LYS A 44 2.809 6.892 3.176 1.00 0.00 C ATOM 626 CD LYS A 44 2.640 7.273 4.648 1.00 0.00 C ATOM 627 CE LYS A 44 1.763 8.522 4.754 1.00 0.00 C ATOM 628 NZ LYS A 44 1.935 8.991 6.158 1.00 0.00 N ATOM 0 H LYS A 44 3.652 3.057 2.452 1.00 0.00 H new ATOM 0 HA LYS A 44 4.881 5.537 3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.697 5.089 1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.931 4.954 3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.746 7.293 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.007 7.330 2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.186 6.449 5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.614 7.460 5.100 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.074 9.285 4.041 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.719 8.292 4.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.364 9.847 6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.624 8.246 6.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.937 9.209 6.331 1.00 0.00 H new ATOM 642 N ALA A 45 2.898 3.432 5.241 1.00 0.00 N ATOM 643 CA ALA A 45 2.628 2.912 6.611 1.00 0.00 C ATOM 644 C ALA A 45 3.215 1.507 6.771 1.00 0.00 C ATOM 645 O ALA A 45 2.547 0.517 6.550 1.00 0.00 O ATOM 646 CB ALA A 45 1.105 2.874 6.727 1.00 0.00 C ATOM 0 H ALA A 45 2.290 3.064 4.509 1.00 0.00 H new ATOM 0 HA ALA A 45 3.080 3.533 7.384 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.824 2.501 7.712 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.705 3.879 6.592 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.698 2.215 5.960 1.00 0.00 H new ATOM 772 N PRO P 54 -9.801 -6.982 4.441 1.00 0.00 N ATOM 773 CA PRO P 54 -9.463 -6.489 3.079 1.00 0.00 C ATOM 774 C PRO P 54 -10.091 -7.394 2.009 1.00 0.00 C ATOM 775 O PRO P 54 -10.663 -8.418 2.328 1.00 0.00 O ATOM 776 CB PRO P 54 -7.939 -6.569 3.038 1.00 0.00 C ATOM 777 CG PRO P 54 -7.581 -7.610 4.049 1.00 0.00 C ATOM 778 CD PRO P 54 -8.624 -7.533 5.132 1.00 0.00 C ATOM 0 HA PRO P 54 -9.837 -5.484 2.881 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.584 -6.845 2.045 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.486 -5.608 3.283 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.565 -8.601 3.596 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.586 -7.429 4.456 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.832 -8.514 5.558 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.304 -6.891 5.952 1.00 0.00 H new ATOM 786 N PRO P 55 -9.966 -6.986 0.769 1.00 0.00 N ATOM 787 CA PRO P 55 -10.535 -7.780 -0.351 1.00 0.00 C ATOM 788 C PRO P 55 -9.758 -9.091 -0.531 1.00 0.00 C ATOM 789 O PRO P 55 -8.746 -9.299 0.106 1.00 0.00 O ATOM 790 CB PRO P 55 -10.355 -6.868 -1.565 1.00 0.00 C ATOM 791 CG PRO P 55 -9.219 -5.970 -1.202 1.00 0.00 C ATOM 792 CD PRO P 55 -9.294 -5.769 0.289 1.00 0.00 C ATOM 0 HA PRO P 55 -11.574 -8.065 -0.188 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -10.132 -7.444 -2.463 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -11.261 -6.297 -1.769 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.266 -6.416 -1.486 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.294 -5.017 -1.726 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.303 -5.658 0.729 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.858 -4.872 0.545 1.00 0.00 H new ATOM 800 N PRO P 56 -10.259 -9.938 -1.400 1.00 0.00 N ATOM 801 CA PRO P 56 -9.591 -11.238 -1.657 1.00 0.00 C ATOM 802 C PRO P 56 -8.293 -11.022 -2.439 1.00 0.00 C ATOM 803 O PRO P 56 -8.148 -10.058 -3.163 1.00 0.00 O ATOM 804 CB PRO P 56 -10.611 -12.007 -2.492 1.00 0.00 C ATOM 805 CG PRO P 56 -11.447 -10.955 -3.146 1.00 0.00 C ATOM 806 CD PRO P 56 -11.473 -9.772 -2.215 1.00 0.00 C ATOM 0 HA PRO P 56 -9.312 -11.767 -0.745 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -10.120 -12.638 -3.233 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -11.218 -12.662 -1.868 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -11.029 -10.676 -4.113 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.456 -11.323 -3.330 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.460 -8.831 -2.764 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.371 -9.769 -1.598 1.00 0.00 H new ATOM 814 N TYR P 57 -7.349 -11.910 -2.296 1.00 0.00 N ATOM 815 CA TYR P 57 -6.061 -11.750 -3.031 1.00 0.00 C ATOM 816 C TYR P 57 -5.991 -12.730 -4.204 1.00 0.00 C ATOM 817 O TYR P 57 -6.658 -13.744 -4.221 1.00 0.00 O ATOM 818 CB TYR P 57 -4.976 -12.065 -2.002 1.00 0.00 C ATOM 819 CG TYR P 57 -3.619 -11.813 -2.612 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.361 -10.605 -3.271 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.620 -12.788 -2.521 1.00 0.00 C ATOM 822 CE1 TYR P 57 -2.102 -10.371 -3.835 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.362 -12.555 -3.086 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.102 -11.346 -3.742 1.00 0.00 C ATOM 825 OH TYR P 57 0.139 -11.118 -4.298 1.00 0.00 O ATOM 0 H TYR P 57 -7.412 -12.738 -1.704 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.948 -10.750 -3.450 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -5.109 -11.445 -1.115 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -5.055 -13.103 -1.680 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -4.134 -9.854 -3.344 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.820 -13.721 -2.014 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.902 -9.439 -4.342 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.591 -13.308 -3.016 1.00 0.00 H new ATOM 0 HH TYR P 57 0.031 -10.776 -5.210 1.00 0.00 H new ATOM 835 N THR P 58 -5.186 -12.431 -5.187 1.00 0.00 N ATOM 836 CA THR P 58 -5.069 -13.343 -6.361 1.00 0.00 C ATOM 837 C THR P 58 -3.728 -13.122 -7.067 1.00 0.00 C ATOM 838 O THR P 58 -2.745 -12.761 -6.451 1.00 0.00 O ATOM 839 CB THR P 58 -6.231 -12.958 -7.279 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.174 -13.737 -8.465 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.131 -11.474 -7.636 1.00 0.00 C ATOM 0 H THR P 58 -4.604 -11.594 -5.228 1.00 0.00 H new ATOM 0 HA THR P 58 -5.108 -14.394 -6.075 1.00 0.00 H new ATOM 0 HB THR P 58 -7.175 -13.144 -6.767 1.00 0.00 H new ATOM 0 HG1 THR P 58 -6.919 -13.493 -9.053 1.00 0.00 H new ATOM 0 HG21 THR P 58 -6.959 -11.200 -8.290 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.175 -10.877 -6.725 1.00 0.00 H new ATOM 0 HG23 THR P 58 -5.187 -11.286 -8.148 1.00 0.00 H new