USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 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= -2.07! C(o=-3.2!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot -24:sc= -1.1! USER MOD Set 2.1: A 22 THR OG1 : rot 171:sc= -1.19 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.0845 K(o=-1.1,f=-5.1!) USER MOD Single : A 19 MET CE :methyl -123:sc= -11.8! (180deg=-12.6!) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00931) 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 30:sc= -0.876 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -13.6! C(o=-14!,f=-16!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot -141:sc= 0.211 USER MOD Single : A 37 THR OG1 : rot -165:sc= 0.451 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.73! C(o=-1.7!,f=-4.6!) 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 4.881 2.424 -5.636 1.00 0.00 N ATOM 124 CA LEU A 13 4.800 1.193 -4.786 1.00 0.00 C ATOM 125 C LEU A 13 6.123 0.413 -4.855 1.00 0.00 C ATOM 126 O LEU A 13 6.821 0.472 -5.848 1.00 0.00 O ATOM 127 CB LEU A 13 3.655 0.359 -5.368 1.00 0.00 C ATOM 128 CG LEU A 13 2.633 0.068 -4.267 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.088 1.387 -3.720 1.00 0.00 C ATOM 130 CD2 LEU A 13 1.483 -0.762 -4.838 1.00 0.00 C ATOM 0 HA LEU A 13 4.624 1.436 -3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.180 0.895 -6.189 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.041 -0.574 -5.778 1.00 0.00 H new ATOM 0 HG LEU A 13 3.115 -0.490 -3.464 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.360 1.182 -2.935 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.907 1.977 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.608 1.944 -4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.757 -0.967 -4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.999 -0.208 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.872 -1.703 -5.228 1.00 0.00 H new ATOM 142 N PRO A 14 6.427 -0.298 -3.796 1.00 0.00 N ATOM 143 CA PRO A 14 7.676 -1.091 -3.748 1.00 0.00 C ATOM 144 C PRO A 14 7.501 -2.440 -4.461 1.00 0.00 C ATOM 145 O PRO A 14 6.445 -2.750 -4.974 1.00 0.00 O ATOM 146 CB PRO A 14 7.928 -1.263 -2.254 1.00 0.00 C ATOM 147 CG PRO A 14 6.591 -1.109 -1.589 1.00 0.00 C ATOM 148 CD PRO A 14 5.652 -0.428 -2.557 1.00 0.00 C ATOM 0 HA PRO A 14 8.512 -0.611 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.359 -2.241 -2.041 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.634 -0.517 -1.889 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.197 -2.083 -1.300 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.687 -0.521 -0.676 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.749 -1.018 -2.714 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.336 0.546 -2.183 1.00 0.00 H new ATOM 156 N ALA A 15 8.541 -3.233 -4.515 1.00 0.00 N ATOM 157 CA ALA A 15 8.447 -4.554 -5.209 1.00 0.00 C ATOM 158 C ALA A 15 7.558 -5.515 -4.417 1.00 0.00 C ATOM 159 O ALA A 15 7.450 -5.422 -3.211 1.00 0.00 O ATOM 160 CB ALA A 15 9.883 -5.075 -5.262 1.00 0.00 C ATOM 0 H ALA A 15 9.452 -3.023 -4.108 1.00 0.00 H new ATOM 0 HA ALA A 15 8.005 -4.464 -6.202 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.900 -6.045 -5.759 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.505 -4.372 -5.817 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.270 -5.180 -4.248 1.00 0.00 H new ATOM 166 N GLY A 16 6.908 -6.433 -5.085 1.00 0.00 N ATOM 167 CA GLY A 16 6.022 -7.380 -4.368 1.00 0.00 C ATOM 168 C GLY A 16 4.946 -6.576 -3.652 1.00 0.00 C ATOM 169 O GLY A 16 4.427 -6.976 -2.630 1.00 0.00 O ATOM 0 H GLY A 16 6.957 -6.563 -6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.569 -8.082 -5.069 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.595 -7.969 -3.652 1.00 0.00 H new ATOM 173 N TRP A 17 4.619 -5.431 -4.177 1.00 0.00 N ATOM 174 CA TRP A 17 3.594 -4.587 -3.521 1.00 0.00 C ATOM 175 C TRP A 17 2.738 -3.858 -4.560 1.00 0.00 C ATOM 176 O TRP A 17 3.130 -2.846 -5.102 1.00 0.00 O ATOM 177 CB TRP A 17 4.396 -3.579 -2.707 1.00 0.00 C ATOM 178 CG TRP A 17 4.718 -4.151 -1.368 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.962 -4.417 -0.909 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.802 -4.523 -0.308 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.863 -4.916 0.380 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.546 -5.002 0.792 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.407 -4.483 -0.203 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.918 -5.427 1.965 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.769 -4.908 0.968 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.522 -5.378 2.052 1.00 0.00 C ATOM 0 H TRP A 17 5.019 -5.045 -5.032 1.00 0.00 H new ATOM 0 HA TRP A 17 2.909 -5.177 -2.911 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.315 -3.322 -3.233 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.827 -2.657 -2.591 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.881 -4.266 -1.456 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.662 -5.186 0.953 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.818 -4.121 -1.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.504 -5.790 2.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.692 -4.874 1.036 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.025 -5.702 2.954 1.00 0.00 H new ATOM 197 N GLU A 18 1.563 -4.354 -4.815 1.00 0.00 N ATOM 198 CA GLU A 18 0.657 -3.681 -5.789 1.00 0.00 C ATOM 199 C GLU A 18 -0.476 -3.033 -5.015 1.00 0.00 C ATOM 200 O GLU A 18 -0.441 -2.945 -3.806 1.00 0.00 O ATOM 201 CB GLU A 18 0.123 -4.798 -6.693 1.00 0.00 C ATOM 202 CG GLU A 18 0.019 -4.307 -8.140 1.00 0.00 C ATOM 203 CD GLU A 18 1.383 -3.798 -8.617 1.00 0.00 C ATOM 204 OE1 GLU A 18 2.175 -4.613 -9.059 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.610 -2.603 -8.530 1.00 0.00 O ATOM 0 H GLU A 18 1.187 -5.201 -4.390 1.00 0.00 H new ATOM 0 HA GLU A 18 1.156 -2.910 -6.376 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.784 -5.663 -6.642 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.856 -5.123 -6.341 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.322 -5.117 -8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.721 -3.510 -8.211 1.00 0.00 H new ATOM 212 N MET A 19 -1.475 -2.583 -5.693 1.00 0.00 N ATOM 213 CA MET A 19 -2.619 -1.954 -4.986 1.00 0.00 C ATOM 214 C MET A 19 -3.796 -1.797 -5.934 1.00 0.00 C ATOM 215 O MET A 19 -3.651 -1.819 -7.139 1.00 0.00 O ATOM 216 CB MET A 19 -2.109 -0.604 -4.485 1.00 0.00 C ATOM 217 CG MET A 19 -1.893 0.355 -5.661 1.00 0.00 C ATOM 218 SD MET A 19 -1.355 1.967 -5.041 1.00 0.00 S ATOM 219 CE MET A 19 0.183 2.065 -5.985 1.00 0.00 C ATOM 0 H MET A 19 -1.556 -2.620 -6.709 1.00 0.00 H new ATOM 0 HA MET A 19 -2.974 -2.561 -4.154 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.825 -0.175 -3.784 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.174 -0.740 -3.942 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.145 -0.052 -6.342 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.817 0.463 -6.229 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.022 2.195 -5.301 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.319 1.146 -6.555 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.137 2.913 -6.668 1.00 0.00 H new ATOM 229 N ALA A 20 -4.964 -1.662 -5.392 1.00 0.00 N ATOM 230 CA ALA A 20 -6.159 -1.530 -6.251 1.00 0.00 C ATOM 231 C ALA A 20 -7.363 -1.143 -5.395 1.00 0.00 C ATOM 232 O ALA A 20 -7.272 -1.058 -4.185 1.00 0.00 O ATOM 233 CB ALA A 20 -6.328 -2.923 -6.853 1.00 0.00 C ATOM 0 H ALA A 20 -5.143 -1.637 -4.388 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.066 -0.762 -7.019 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.196 -2.932 -7.512 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.436 -3.184 -7.423 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.473 -3.650 -6.054 1.00 0.00 H new ATOM 239 N LYS A 21 -8.486 -0.898 -6.003 1.00 0.00 N ATOM 240 CA LYS A 21 -9.681 -0.509 -5.209 1.00 0.00 C ATOM 241 C LYS A 21 -10.608 -1.709 -5.023 1.00 0.00 C ATOM 242 O LYS A 21 -10.732 -2.555 -5.887 1.00 0.00 O ATOM 243 CB LYS A 21 -10.366 0.581 -6.033 1.00 0.00 C ATOM 244 CG LYS A 21 -9.781 1.945 -5.663 1.00 0.00 C ATOM 245 CD LYS A 21 -8.497 2.182 -6.461 1.00 0.00 C ATOM 246 CE LYS A 21 -8.742 3.272 -7.507 1.00 0.00 C ATOM 247 NZ LYS A 21 -9.355 2.560 -8.664 1.00 0.00 N ATOM 0 H LYS A 21 -8.629 -0.950 -7.012 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.418 -0.159 -4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.225 0.390 -7.097 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.440 0.572 -5.847 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.504 2.733 -5.875 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.570 1.985 -4.594 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.690 2.480 -5.792 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.183 1.259 -6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.406 4.047 -7.123 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.811 3.762 -7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.522 3.235 -9.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.712 1.811 -8.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.259 2.137 -8.372 1.00 0.00 H new ATOM 261 N THR A 22 -11.257 -1.790 -3.897 1.00 0.00 N ATOM 262 CA THR A 22 -12.176 -2.934 -3.643 1.00 0.00 C ATOM 263 C THR A 22 -13.539 -2.666 -4.282 1.00 0.00 C ATOM 264 O THR A 22 -13.651 -1.957 -5.263 1.00 0.00 O ATOM 265 CB THR A 22 -12.300 -3.017 -2.119 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.981 -1.867 -1.637 1.00 0.00 O ATOM 267 CG2 THR A 22 -10.905 -3.088 -1.493 1.00 0.00 C ATOM 0 H THR A 22 -11.191 -1.111 -3.138 1.00 0.00 H new ATOM 0 HA THR A 22 -11.804 -3.866 -4.069 1.00 0.00 H new ATOM 0 HB THR A 22 -12.861 -3.911 -1.849 1.00 0.00 H new ATOM 0 HG1 THR A 22 -13.196 -1.988 -0.688 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.995 -3.147 -0.408 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.385 -3.972 -1.862 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.340 -2.196 -1.762 1.00 0.00 H new ATOM 275 N SER A 23 -14.573 -3.235 -3.733 1.00 0.00 N ATOM 276 CA SER A 23 -15.944 -3.034 -4.297 1.00 0.00 C ATOM 277 C SER A 23 -16.208 -1.552 -4.600 1.00 0.00 C ATOM 278 O SER A 23 -16.931 -1.222 -5.519 1.00 0.00 O ATOM 279 CB SER A 23 -16.893 -3.530 -3.205 1.00 0.00 C ATOM 280 OG SER A 23 -17.956 -4.261 -3.799 1.00 0.00 O ATOM 0 H SER A 23 -14.531 -3.837 -2.910 1.00 0.00 H new ATOM 0 HA SER A 23 -16.075 -3.568 -5.238 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.354 -4.161 -2.498 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.289 -2.685 -2.641 1.00 0.00 H new ATOM 0 HG SER A 23 -18.564 -4.581 -3.100 1.00 0.00 H new ATOM 286 N SER A 24 -15.634 -0.657 -3.841 1.00 0.00 N ATOM 287 CA SER A 24 -15.867 0.793 -4.102 1.00 0.00 C ATOM 288 C SER A 24 -14.553 1.481 -4.480 1.00 0.00 C ATOM 289 O SER A 24 -14.260 1.684 -5.642 1.00 0.00 O ATOM 290 CB SER A 24 -16.408 1.351 -2.786 1.00 0.00 C ATOM 291 OG SER A 24 -17.790 1.039 -2.673 1.00 0.00 O ATOM 0 H SER A 24 -15.017 -0.866 -3.056 1.00 0.00 H new ATOM 0 HA SER A 24 -16.559 0.958 -4.928 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.858 0.927 -1.945 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.264 2.431 -2.749 1.00 0.00 H new ATOM 0 HG SER A 24 -18.138 1.395 -1.829 1.00 0.00 H new ATOM 297 N GLY A 25 -13.756 1.838 -3.510 1.00 0.00 N ATOM 298 CA GLY A 25 -12.461 2.509 -3.821 1.00 0.00 C ATOM 299 C GLY A 25 -11.533 2.428 -2.610 1.00 0.00 C ATOM 300 O GLY A 25 -10.649 3.245 -2.445 1.00 0.00 O ATOM 0 H GLY A 25 -13.945 1.695 -2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.992 2.034 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.636 3.551 -4.088 1.00 0.00 H new ATOM 304 N GLN A 26 -11.711 1.447 -1.768 1.00 0.00 N ATOM 305 CA GLN A 26 -10.819 1.322 -0.584 1.00 0.00 C ATOM 306 C GLN A 26 -9.403 1.005 -1.064 1.00 0.00 C ATOM 307 O GLN A 26 -8.978 -0.133 -1.078 1.00 0.00 O ATOM 308 CB GLN A 26 -11.394 0.160 0.227 1.00 0.00 C ATOM 309 CG GLN A 26 -12.686 0.607 0.913 1.00 0.00 C ATOM 310 CD GLN A 26 -13.158 -0.486 1.874 1.00 0.00 C ATOM 311 OE1 GLN A 26 -13.648 -1.513 1.450 1.00 0.00 O ATOM 312 NE2 GLN A 26 -13.028 -0.306 3.161 1.00 0.00 N ATOM 0 H GLN A 26 -12.432 0.730 -1.849 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.768 2.232 0.013 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.592 -0.690 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.670 -0.171 0.972 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.519 1.537 1.457 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.455 0.808 0.168 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.616 0.557 3.516 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.338 -1.028 3.811 1.00 0.00 H new ATOM 321 N ARG A 27 -8.680 2.007 -1.485 1.00 0.00 N ATOM 322 CA ARG A 27 -7.301 1.776 -1.999 1.00 0.00 C ATOM 323 C ARG A 27 -6.495 0.882 -1.062 1.00 0.00 C ATOM 324 O ARG A 27 -5.990 1.319 -0.048 1.00 0.00 O ATOM 325 CB ARG A 27 -6.660 3.159 -2.083 1.00 0.00 C ATOM 326 CG ARG A 27 -6.119 3.374 -3.494 1.00 0.00 C ATOM 327 CD ARG A 27 -5.073 4.487 -3.475 1.00 0.00 C ATOM 328 NE ARG A 27 -5.726 5.639 -4.164 1.00 0.00 N ATOM 329 CZ ARG A 27 -5.984 5.597 -5.451 1.00 0.00 C ATOM 330 NH1 ARG A 27 -5.676 4.543 -6.168 1.00 0.00 N ATOM 331 NH2 ARG A 27 -6.556 6.619 -6.026 1.00 0.00 N ATOM 0 H ARG A 27 -8.987 2.980 -1.495 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.325 1.269 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.393 3.928 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.854 3.245 -1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.677 2.451 -3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.932 3.636 -4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.790 4.746 -2.455 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.162 4.182 -3.991 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.975 6.470 -3.628 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.229 3.739 -5.727 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.884 4.527 -7.167 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.800 7.443 -5.476 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.760 6.594 -7.025 1.00 0.00 H new ATOM 345 N TYR A 28 -6.342 -0.361 -1.416 1.00 0.00 N ATOM 346 CA TYR A 28 -5.534 -1.272 -0.567 1.00 0.00 C ATOM 347 C TYR A 28 -4.301 -1.702 -1.356 1.00 0.00 C ATOM 348 O TYR A 28 -4.320 -1.746 -2.571 1.00 0.00 O ATOM 349 CB TYR A 28 -6.450 -2.452 -0.222 1.00 0.00 C ATOM 350 CG TYR A 28 -6.662 -3.362 -1.411 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.592 -3.026 -2.401 1.00 0.00 C ATOM 352 CD2 TYR A 28 -5.957 -4.565 -1.498 1.00 0.00 C ATOM 353 CE1 TYR A 28 -7.811 -3.891 -3.479 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.181 -5.435 -2.569 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.107 -5.097 -3.562 1.00 0.00 C ATOM 356 OH TYR A 28 -7.329 -5.955 -4.619 1.00 0.00 O ATOM 0 H TYR A 28 -6.741 -0.784 -2.254 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.179 -0.806 0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.016 -3.022 0.599 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.413 -2.076 0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.141 -2.099 -2.333 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.237 -4.824 -0.736 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.523 -3.628 -4.247 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.640 -6.368 -2.630 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.589 -5.439 -5.410 1.00 0.00 H new ATOM 366 N PHE A 29 -3.219 -1.984 -0.691 1.00 0.00 N ATOM 367 CA PHE A 29 -1.990 -2.365 -1.435 1.00 0.00 C ATOM 368 C PHE A 29 -1.741 -3.868 -1.360 1.00 0.00 C ATOM 369 O PHE A 29 -1.430 -4.420 -0.325 1.00 0.00 O ATOM 370 CB PHE A 29 -0.864 -1.572 -0.770 1.00 0.00 C ATOM 371 CG PHE A 29 -1.128 -0.095 -0.965 1.00 0.00 C ATOM 372 CD1 PHE A 29 -2.166 0.530 -0.262 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.347 0.647 -1.858 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.421 1.890 -0.450 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.602 2.011 -2.044 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.639 2.632 -1.341 1.00 0.00 C ATOM 0 H PHE A 29 -3.132 -1.968 0.325 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.068 -2.138 -2.498 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.812 -1.809 0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.098 -1.844 -1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.770 -0.041 0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.452 0.168 -2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.222 2.369 0.093 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.003 2.584 -2.731 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.836 3.684 -1.486 1.00 0.00 H new ATOM 386 N LYS A 30 -1.863 -4.518 -2.477 1.00 0.00 N ATOM 387 CA LYS A 30 -1.625 -5.979 -2.541 1.00 0.00 C ATOM 388 C LYS A 30 -0.158 -6.269 -2.246 1.00 0.00 C ATOM 389 O LYS A 30 0.701 -5.428 -2.431 1.00 0.00 O ATOM 390 CB LYS A 30 -1.962 -6.337 -3.985 1.00 0.00 C ATOM 391 CG LYS A 30 -3.448 -6.125 -4.231 1.00 0.00 C ATOM 392 CD LYS A 30 -4.072 -7.412 -4.773 1.00 0.00 C ATOM 393 CE LYS A 30 -4.914 -7.090 -6.010 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.368 -7.972 -7.081 1.00 0.00 N ATOM 0 H LYS A 30 -2.123 -4.089 -3.365 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.214 -6.548 -1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.379 -5.720 -4.669 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.695 -7.375 -4.185 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.941 -5.833 -3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.596 -5.311 -4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.291 -8.128 -5.028 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.694 -7.877 -4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.971 -7.290 -5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.830 -6.038 -6.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.893 -7.811 -7.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.362 -7.754 -7.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.467 -8.967 -6.795 1.00 0.00 H new ATOM 408 N ASN A 31 0.141 -7.446 -1.792 1.00 0.00 N ATOM 409 CA ASN A 31 1.557 -7.781 -1.487 1.00 0.00 C ATOM 410 C ASN A 31 1.933 -9.101 -2.149 1.00 0.00 C ATOM 411 O ASN A 31 1.477 -10.153 -1.742 1.00 0.00 O ATOM 412 CB ASN A 31 1.609 -7.926 0.033 1.00 0.00 C ATOM 413 CG ASN A 31 3.057 -7.802 0.507 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.921 -7.394 -0.243 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.361 -8.139 1.730 1.00 0.00 N ATOM 0 H ASN A 31 -0.531 -8.193 -1.618 1.00 0.00 H new ATOM 0 HA ASN A 31 2.249 -7.023 -1.853 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.994 -7.159 0.504 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.199 -8.891 0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.324 -8.060 2.056 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.636 -8.482 2.360 1.00 0.00 H new ATOM 422 N HIS A 32 2.773 -9.073 -3.151 1.00 0.00 N ATOM 423 CA HIS A 32 3.166 -10.356 -3.788 1.00 0.00 C ATOM 424 C HIS A 32 4.424 -10.896 -3.096 1.00 0.00 C ATOM 425 O HIS A 32 5.038 -11.842 -3.550 1.00 0.00 O ATOM 426 CB HIS A 32 3.418 -10.030 -5.263 1.00 0.00 C ATOM 427 CG HIS A 32 2.202 -9.346 -5.837 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.114 -10.056 -6.322 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.879 -8.021 -5.986 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.195 -9.161 -6.731 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.612 -7.907 -6.549 1.00 0.00 N ATOM 0 H HIS A 32 3.195 -8.233 -3.547 1.00 0.00 H new ATOM 0 HA HIS A 32 2.400 -11.127 -3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.292 -9.386 -5.361 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.632 -10.944 -5.818 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.026 -11.071 -6.362 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.513 -7.192 -5.708 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.763 -9.426 -7.155 1.00 0.00 H new ATOM 439 N ILE A 33 4.792 -10.318 -1.973 1.00 0.00 N ATOM 440 CA ILE A 33 5.978 -10.813 -1.226 1.00 0.00 C ATOM 441 C ILE A 33 5.577 -12.098 -0.522 1.00 0.00 C ATOM 442 O ILE A 33 6.160 -13.147 -0.712 1.00 0.00 O ATOM 443 CB ILE A 33 6.291 -9.720 -0.195 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.757 -8.446 -0.904 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.399 -10.204 0.743 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.937 -8.782 -1.818 1.00 0.00 C ATOM 0 H ILE A 33 4.315 -9.523 -1.547 1.00 0.00 H new ATOM 0 HA ILE A 33 6.840 -11.013 -1.862 1.00 0.00 H new ATOM 0 HB ILE A 33 5.388 -9.505 0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.940 -8.020 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.051 -7.695 -0.171 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.621 -9.427 1.475 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.070 -11.106 1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.296 -10.424 0.164 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.273 -7.878 -2.326 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.754 -9.189 -1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.626 -9.519 -2.558 1.00 0.00 H new ATOM 458 N ASP A 34 4.550 -12.014 0.270 1.00 0.00 N ATOM 459 CA ASP A 34 4.049 -13.215 0.977 1.00 0.00 C ATOM 460 C ASP A 34 2.591 -13.461 0.566 1.00 0.00 C ATOM 461 O ASP A 34 1.843 -14.128 1.252 1.00 0.00 O ATOM 462 CB ASP A 34 4.147 -12.878 2.465 1.00 0.00 C ATOM 463 CG ASP A 34 3.289 -11.648 2.767 1.00 0.00 C ATOM 464 OD1 ASP A 34 3.478 -10.640 2.105 1.00 0.00 O ATOM 465 OD2 ASP A 34 2.456 -11.734 3.654 1.00 0.00 O ATOM 0 H ASP A 34 4.033 -11.155 0.458 1.00 0.00 H new ATOM 0 HA ASP A 34 4.615 -14.116 0.741 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.811 -13.725 3.063 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.185 -12.687 2.738 1.00 0.00 H new ATOM 470 N GLN A 35 2.189 -12.915 -0.558 1.00 0.00 N ATOM 471 CA GLN A 35 0.789 -13.093 -1.040 1.00 0.00 C ATOM 472 C GLN A 35 -0.214 -12.596 0.008 1.00 0.00 C ATOM 473 O GLN A 35 -0.684 -13.353 0.834 1.00 0.00 O ATOM 474 CB GLN A 35 0.629 -14.598 -1.270 1.00 0.00 C ATOM 475 CG GLN A 35 1.724 -15.091 -2.216 1.00 0.00 C ATOM 476 CD GLN A 35 1.670 -16.617 -2.309 1.00 0.00 C ATOM 477 OE1 GLN A 35 2.651 -17.288 -2.060 1.00 0.00 O ATOM 478 NE2 GLN A 35 0.555 -17.198 -2.661 1.00 0.00 N ATOM 0 H GLN A 35 2.781 -12.348 -1.166 1.00 0.00 H new ATOM 0 HA GLN A 35 0.598 -12.521 -1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.688 -15.130 -0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.353 -14.809 -1.693 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.591 -14.651 -3.204 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.702 -14.773 -1.855 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.269 -16.635 -2.870 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.508 -18.215 -2.727 1.00 0.00 H new ATOM 487 N THR A 36 -0.552 -11.331 -0.023 1.00 0.00 N ATOM 488 CA THR A 36 -1.533 -10.793 0.973 1.00 0.00 C ATOM 489 C THR A 36 -1.891 -9.336 0.648 1.00 0.00 C ATOM 490 O THR A 36 -1.067 -8.571 0.192 1.00 0.00 O ATOM 491 CB THR A 36 -0.832 -10.873 2.338 1.00 0.00 C ATOM 492 OG1 THR A 36 0.576 -10.964 2.159 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.331 -12.101 3.100 1.00 0.00 C ATOM 0 H THR A 36 -0.194 -10.649 -0.691 1.00 0.00 H new ATOM 0 HA THR A 36 -2.462 -11.362 0.961 1.00 0.00 H new ATOM 0 HB THR A 36 -1.061 -9.973 2.908 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.949 -11.589 2.815 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.833 -12.156 4.068 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.408 -12.023 3.250 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.109 -13.001 2.526 1.00 0.00 H new ATOM 501 N THR A 37 -3.118 -8.948 0.889 1.00 0.00 N ATOM 502 CA THR A 37 -3.534 -7.538 0.602 1.00 0.00 C ATOM 503 C THR A 37 -3.565 -6.741 1.913 1.00 0.00 C ATOM 504 O THR A 37 -4.095 -7.195 2.907 1.00 0.00 O ATOM 505 CB THR A 37 -4.945 -7.640 0.000 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.858 -8.049 1.008 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.963 -8.655 -1.146 1.00 0.00 C ATOM 0 H THR A 37 -3.851 -9.545 1.272 1.00 0.00 H new ATOM 0 HA THR A 37 -2.849 -7.031 -0.077 1.00 0.00 H new ATOM 0 HB THR A 37 -5.235 -6.664 -0.389 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.698 -8.336 0.592 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.969 -8.716 -1.562 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.267 -8.339 -1.923 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.666 -9.634 -0.770 1.00 0.00 H new ATOM 515 N THR A 38 -2.996 -5.563 1.933 1.00 0.00 N ATOM 516 CA THR A 38 -2.999 -4.765 3.197 1.00 0.00 C ATOM 517 C THR A 38 -3.658 -3.395 2.986 1.00 0.00 C ATOM 518 O THR A 38 -3.890 -2.967 1.872 1.00 0.00 O ATOM 519 CB THR A 38 -1.517 -4.614 3.583 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.428 -4.175 4.932 1.00 0.00 O ATOM 521 CG2 THR A 38 -0.819 -3.594 2.672 1.00 0.00 C ATOM 0 H THR A 38 -2.534 -5.122 1.138 1.00 0.00 H new ATOM 0 HA THR A 38 -3.574 -5.255 3.983 1.00 0.00 H new ATOM 0 HB THR A 38 -1.025 -5.580 3.467 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.486 -4.079 5.183 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.228 -3.503 2.963 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.880 -3.929 1.637 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.308 -2.625 2.769 1.00 0.00 H new ATOM 529 N TRP A 39 -3.952 -2.708 4.056 1.00 0.00 N ATOM 530 CA TRP A 39 -4.587 -1.369 3.943 1.00 0.00 C ATOM 531 C TRP A 39 -3.513 -0.283 3.846 1.00 0.00 C ATOM 532 O TRP A 39 -3.298 0.301 2.803 1.00 0.00 O ATOM 533 CB TRP A 39 -5.393 -1.205 5.232 1.00 0.00 C ATOM 534 CG TRP A 39 -6.694 -1.931 5.113 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.194 -2.790 6.034 1.00 0.00 C ATOM 536 CD2 TRP A 39 -7.667 -1.880 4.032 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.413 -3.263 5.588 1.00 0.00 N ATOM 538 CE2 TRP A 39 -8.748 -2.732 4.358 1.00 0.00 C ATOM 539 CE3 TRP A 39 -7.718 -1.182 2.813 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -9.839 -2.887 3.505 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -8.815 -1.339 1.951 1.00 0.00 C ATOM 542 CH2 TRP A 39 -9.873 -2.189 2.298 1.00 0.00 C ATOM 0 H TRP A 39 -3.777 -3.022 5.011 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.212 -1.282 3.054 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.826 -1.593 6.078 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -5.573 -0.148 5.427 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.717 -3.061 6.965 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.994 -3.923 6.104 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -6.909 -0.521 2.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.653 -3.543 3.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -8.843 -0.801 1.015 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -10.715 -2.304 1.631 1.00 0.00 H new ATOM 553 N GLN A 40 -2.837 -0.009 4.930 1.00 0.00 N ATOM 554 CA GLN A 40 -1.776 1.039 4.908 1.00 0.00 C ATOM 555 C GLN A 40 -0.806 0.789 3.750 1.00 0.00 C ATOM 556 O GLN A 40 -0.221 -0.269 3.635 1.00 0.00 O ATOM 557 CB GLN A 40 -1.057 0.899 6.251 1.00 0.00 C ATOM 558 CG GLN A 40 -1.389 2.103 7.135 1.00 0.00 C ATOM 559 CD GLN A 40 -0.863 1.857 8.550 1.00 0.00 C ATOM 560 OE1 GLN A 40 0.255 1.415 8.727 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.627 2.125 9.573 1.00 0.00 N ATOM 0 H GLN A 40 -2.974 -0.467 5.831 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.186 2.039 4.766 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.362 -0.023 6.745 1.00 0.00 H new ATOM 0 HB3 GLN A 40 0.020 0.835 6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.941 3.006 6.721 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.467 2.264 7.159 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.566 2.496 9.425 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.286 1.964 10.521 1.00 0.00 H new ATOM 570 N ASP A 41 -0.635 1.754 2.890 1.00 0.00 N ATOM 571 CA ASP A 41 0.293 1.569 1.739 1.00 0.00 C ATOM 572 C ASP A 41 1.686 1.159 2.237 1.00 0.00 C ATOM 573 O ASP A 41 2.070 1.496 3.339 1.00 0.00 O ATOM 574 CB ASP A 41 0.343 2.932 1.043 1.00 0.00 C ATOM 575 CG ASP A 41 0.987 3.965 1.970 1.00 0.00 C ATOM 576 OD1 ASP A 41 0.875 3.805 3.174 1.00 0.00 O ATOM 577 OD2 ASP A 41 1.581 4.900 1.458 1.00 0.00 O ATOM 0 H ASP A 41 -1.097 2.662 2.934 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.041 0.782 1.063 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.912 2.857 0.117 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.664 3.250 0.773 1.00 0.00 H new ATOM 582 N PRO A 42 2.402 0.443 1.404 1.00 0.00 N ATOM 583 CA PRO A 42 3.766 -0.010 1.775 1.00 0.00 C ATOM 584 C PRO A 42 4.742 1.174 1.789 1.00 0.00 C ATOM 585 O PRO A 42 5.826 1.087 2.331 1.00 0.00 O ATOM 586 CB PRO A 42 4.128 -0.999 0.672 1.00 0.00 C ATOM 587 CG PRO A 42 3.290 -0.593 -0.497 1.00 0.00 C ATOM 588 CD PRO A 42 2.020 -0.009 0.058 1.00 0.00 C ATOM 0 HA PRO A 42 3.813 -0.452 2.770 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.190 -0.952 0.432 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.914 -2.024 0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.814 0.138 -1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.075 -1.451 -1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.659 0.817 -0.554 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.222 -0.750 0.096 1.00 0.00 H new ATOM 596 N ARG A 43 4.370 2.278 1.198 1.00 0.00 N ATOM 597 CA ARG A 43 5.281 3.458 1.181 1.00 0.00 C ATOM 598 C ARG A 43 5.051 4.326 2.423 1.00 0.00 C ATOM 599 O ARG A 43 5.798 4.267 3.379 1.00 0.00 O ATOM 600 CB ARG A 43 4.908 4.228 -0.086 1.00 0.00 C ATOM 601 CG ARG A 43 6.066 4.161 -1.084 1.00 0.00 C ATOM 602 CD ARG A 43 5.792 3.063 -2.112 1.00 0.00 C ATOM 603 NE ARG A 43 7.074 2.307 -2.218 1.00 0.00 N ATOM 604 CZ ARG A 43 8.135 2.853 -2.768 1.00 0.00 C ATOM 605 NH1 ARG A 43 8.098 4.076 -3.239 1.00 0.00 N ATOM 606 NH2 ARG A 43 9.243 2.168 -2.845 1.00 0.00 N ATOM 0 H ARG A 43 3.475 2.413 0.727 1.00 0.00 H new ATOM 0 HA ARG A 43 6.331 3.167 1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.007 3.805 -0.530 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.685 5.266 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.184 5.122 -1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.000 3.958 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.977 2.415 -1.790 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.502 3.486 -3.074 1.00 0.00 H new ATOM 0 HE ARG A 43 7.127 1.354 -1.859 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.236 4.619 -3.182 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.931 4.485 -3.663 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.281 1.216 -2.480 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.071 2.584 -3.270 1.00 0.00 H new ATOM 620 N LYS A 44 4.024 5.131 2.415 1.00 0.00 N ATOM 621 CA LYS A 44 3.751 6.002 3.596 1.00 0.00 C ATOM 622 C LYS A 44 3.689 5.161 4.873 1.00 0.00 C ATOM 623 O LYS A 44 4.246 5.520 5.892 1.00 0.00 O ATOM 624 CB LYS A 44 2.392 6.643 3.312 1.00 0.00 C ATOM 625 CG LYS A 44 2.283 7.964 4.075 1.00 0.00 C ATOM 626 CD LYS A 44 2.869 9.094 3.225 1.00 0.00 C ATOM 627 CE LYS A 44 3.356 10.219 4.140 1.00 0.00 C ATOM 628 NZ LYS A 44 2.192 11.143 4.261 1.00 0.00 N ATOM 0 H LYS A 44 3.363 5.224 1.644 1.00 0.00 H new ATOM 0 HA LYS A 44 4.531 6.748 3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.277 6.818 2.242 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.590 5.969 3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.240 8.175 4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.816 7.894 5.023 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.695 8.719 2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.115 9.473 2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.658 9.834 5.114 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.222 10.727 3.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.446 11.943 4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.931 11.498 3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.385 10.633 4.674 1.00 0.00 H new ATOM 642 N ALA A 45 3.017 4.044 4.829 1.00 0.00 N ATOM 643 CA ALA A 45 2.921 3.182 6.042 1.00 0.00 C ATOM 644 C ALA A 45 3.763 1.915 5.861 1.00 0.00 C ATOM 645 O ALA A 45 3.295 0.915 5.354 1.00 0.00 O ATOM 646 CB ALA A 45 1.438 2.829 6.159 1.00 0.00 C ATOM 0 H ALA A 45 2.530 3.690 4.006 1.00 0.00 H new ATOM 0 HA ALA A 45 3.293 3.683 6.935 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.283 2.194 7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.854 3.743 6.267 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.118 2.299 5.262 1.00 0.00 H new ATOM 772 N PRO P 54 -9.851 -6.670 4.960 1.00 0.00 N ATOM 773 CA PRO P 54 -9.345 -6.310 3.610 1.00 0.00 C ATOM 774 C PRO P 54 -9.977 -7.199 2.530 1.00 0.00 C ATOM 775 O PRO P 54 -10.566 -8.217 2.833 1.00 0.00 O ATOM 776 CB PRO P 54 -7.840 -6.556 3.713 1.00 0.00 C ATOM 777 CG PRO P 54 -7.696 -7.557 4.814 1.00 0.00 C ATOM 778 CD PRO P 54 -8.799 -7.269 5.795 1.00 0.00 C ATOM 0 HA PRO P 54 -9.587 -5.286 3.326 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.436 -6.937 2.775 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.303 -5.636 3.941 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.775 -8.573 4.428 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.720 -7.472 5.291 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -9.146 -8.177 6.288 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.471 -6.586 6.579 1.00 0.00 H new ATOM 786 N PRO P 55 -9.832 -6.777 1.295 1.00 0.00 N ATOM 787 CA PRO P 55 -10.399 -7.543 0.153 1.00 0.00 C ATOM 788 C PRO P 55 -9.604 -8.833 -0.071 1.00 0.00 C ATOM 789 O PRO P 55 -8.590 -9.048 0.563 1.00 0.00 O ATOM 790 CB PRO P 55 -10.219 -6.594 -1.033 1.00 0.00 C ATOM 791 CG PRO P 55 -9.078 -5.712 -0.649 1.00 0.00 C ATOM 792 CD PRO P 55 -9.134 -5.562 0.847 1.00 0.00 C ATOM 0 HA PRO P 55 -11.436 -7.842 0.310 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -10.003 -7.143 -1.949 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -11.123 -6.013 -1.215 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.129 -6.149 -0.959 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.157 -4.741 -1.139 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.136 -5.491 1.280 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.673 -4.660 1.139 1.00 0.00 H new ATOM 800 N PRO P 56 -10.074 -9.647 -0.986 1.00 0.00 N ATOM 801 CA PRO P 56 -9.366 -10.912 -1.297 1.00 0.00 C ATOM 802 C PRO P 56 -8.031 -10.590 -1.968 1.00 0.00 C ATOM 803 O PRO P 56 -7.673 -9.439 -2.120 1.00 0.00 O ATOM 804 CB PRO P 56 -10.316 -11.633 -2.252 1.00 0.00 C ATOM 805 CG PRO P 56 -11.137 -10.544 -2.862 1.00 0.00 C ATOM 806 CD PRO P 56 -11.283 -9.479 -1.809 1.00 0.00 C ATOM 0 HA PRO P 56 -9.135 -11.519 -0.422 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.767 -12.189 -3.012 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.941 -12.351 -1.722 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.652 -10.145 -3.753 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.112 -10.920 -3.171 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.335 -8.483 -2.249 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.191 -9.616 -1.222 1.00 0.00 H new ATOM 814 N TYR P 57 -7.282 -11.583 -2.362 1.00 0.00 N ATOM 815 CA TYR P 57 -5.972 -11.293 -3.007 1.00 0.00 C ATOM 816 C TYR P 57 -5.815 -12.067 -4.326 1.00 0.00 C ATOM 817 O TYR P 57 -6.252 -11.622 -5.368 1.00 0.00 O ATOM 818 CB TYR P 57 -4.922 -11.718 -1.976 1.00 0.00 C ATOM 819 CG TYR P 57 -3.550 -11.588 -2.585 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.136 -10.362 -3.120 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.696 -12.693 -2.625 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.866 -10.242 -3.692 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.428 -12.574 -3.197 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.011 -11.350 -3.730 1.00 0.00 C ATOM 825 OH TYR P 57 0.243 -11.237 -4.288 1.00 0.00 O ATOM 0 H TYR P 57 -7.517 -12.571 -2.267 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.872 -10.241 -3.275 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.998 -11.096 -1.084 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -5.098 -12.747 -1.663 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.798 -9.509 -3.091 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -3.017 -13.639 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.545 -9.297 -4.104 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.768 -13.428 -3.228 1.00 0.00 H new ATOM 0 HH TYR P 57 0.249 -10.497 -4.931 1.00 0.00 H new ATOM 835 N THR P 58 -5.179 -13.210 -4.298 1.00 0.00 N ATOM 836 CA THR P 58 -4.982 -13.986 -5.555 1.00 0.00 C ATOM 837 C THR P 58 -4.261 -13.121 -6.592 1.00 0.00 C ATOM 838 O THR P 58 -4.064 -11.938 -6.399 1.00 0.00 O ATOM 839 CB THR P 58 -6.384 -14.348 -6.041 1.00 0.00 C ATOM 840 OG1 THR P 58 -7.122 -14.924 -4.972 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.274 -15.348 -7.189 1.00 0.00 C ATOM 0 H THR P 58 -4.788 -13.638 -3.458 1.00 0.00 H new ATOM 0 HA THR P 58 -4.374 -14.877 -5.395 1.00 0.00 H new ATOM 0 HB THR P 58 -6.897 -13.451 -6.388 1.00 0.00 H new ATOM 0 HG1 THR P 58 -8.022 -15.155 -5.283 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.272 -15.610 -7.540 1.00 0.00 H new ATOM 0 HG22 THR P 58 -5.707 -14.903 -8.007 1.00 0.00 H new ATOM 0 HG23 THR P 58 -5.764 -16.246 -6.841 1.00 0.00 H new