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= -2.4! C(o=-4.2!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot 84:sc= -1.78! USER MOD Single : A 19 MET CE :methyl 178:sc= -2.99! (180deg=-3.14!) USER MOD Single : A 21 LYS NZ :NH3+ 137:sc= 0 (180deg=-0.267) USER MOD Single : A 22 THR OG1 : rot -16:sc= -1.71! USER MOD Single : A 23 SER OG : rot 180:sc= -0.547 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0101 USER MOD Single : A 26 GLN : amide:sc= -1.97 K(o=-2,f=-7.6!) USER MOD Single : A 28 TYR OH : rot 0:sc= -1.97 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -10.7! C(o=-11!,f=-19!) 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 USER MOD Single : A 37 THR OG1 : rot 31:sc= 0.451 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.177 K(o=-0.18,f=-2.3!) 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 5.659 2.958 -3.994 1.00 0.00 N ATOM 124 CA LEU A 13 5.371 1.512 -3.731 1.00 0.00 C ATOM 125 C LEU A 13 6.646 0.670 -3.893 1.00 0.00 C ATOM 126 O LEU A 13 7.396 0.863 -4.827 1.00 0.00 O ATOM 127 CB LEU A 13 4.322 1.095 -4.769 1.00 0.00 C ATOM 128 CG LEU A 13 2.985 0.842 -4.070 1.00 0.00 C ATOM 129 CD1 LEU A 13 3.159 -0.239 -3.006 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.503 2.131 -3.406 1.00 0.00 C ATOM 0 HA LEU A 13 5.012 1.357 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.209 1.876 -5.521 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.648 0.195 -5.290 1.00 0.00 H new ATOM 0 HG LEU A 13 2.251 0.514 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.205 -0.418 -2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.501 -1.161 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.895 0.088 -2.272 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.550 1.950 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.239 2.460 -2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.375 2.905 -4.163 1.00 0.00 H new ATOM 142 N PRO A 14 6.856 -0.248 -2.977 1.00 0.00 N ATOM 143 CA PRO A 14 8.047 -1.114 -3.040 1.00 0.00 C ATOM 144 C PRO A 14 7.764 -2.371 -3.876 1.00 0.00 C ATOM 145 O PRO A 14 6.683 -2.545 -4.402 1.00 0.00 O ATOM 146 CB PRO A 14 8.312 -1.439 -1.573 1.00 0.00 C ATOM 147 CG PRO A 14 6.998 -1.255 -0.861 1.00 0.00 C ATOM 148 CD PRO A 14 6.032 -0.576 -1.807 1.00 0.00 C ATOM 0 HA PRO A 14 8.906 -0.648 -3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.677 -2.460 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.075 -0.780 -1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.602 -2.219 -0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.135 -0.653 0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.204 -1.234 -2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.598 0.319 -1.361 1.00 0.00 H new ATOM 156 N ALA A 15 8.735 -3.233 -4.024 1.00 0.00 N ATOM 157 CA ALA A 15 8.532 -4.464 -4.849 1.00 0.00 C ATOM 158 C ALA A 15 7.547 -5.426 -4.175 1.00 0.00 C ATOM 159 O ALA A 15 7.422 -5.459 -2.968 1.00 0.00 O ATOM 160 CB ALA A 15 9.917 -5.103 -4.948 1.00 0.00 C ATOM 0 H ALA A 15 9.662 -3.139 -3.609 1.00 0.00 H new ATOM 0 HA ALA A 15 8.111 -4.229 -5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.855 -6.016 -5.540 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.606 -4.406 -5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.279 -5.343 -3.948 1.00 0.00 H new ATOM 166 N GLY A 16 6.848 -6.213 -4.953 1.00 0.00 N ATOM 167 CA GLY A 16 5.876 -7.170 -4.372 1.00 0.00 C ATOM 168 C GLY A 16 4.816 -6.394 -3.603 1.00 0.00 C ATOM 169 O GLY A 16 4.289 -6.857 -2.612 1.00 0.00 O ATOM 0 H GLY A 16 6.914 -6.229 -5.971 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.411 -7.761 -5.161 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.386 -7.869 -3.709 1.00 0.00 H new ATOM 173 N TRP A 17 4.502 -5.210 -4.043 1.00 0.00 N ATOM 174 CA TRP A 17 3.484 -4.413 -3.316 1.00 0.00 C ATOM 175 C TRP A 17 2.591 -3.634 -4.282 1.00 0.00 C ATOM 176 O TRP A 17 2.739 -2.443 -4.460 1.00 0.00 O ATOM 177 CB TRP A 17 4.294 -3.465 -2.439 1.00 0.00 C ATOM 178 CG TRP A 17 4.613 -4.149 -1.147 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.851 -4.477 -0.712 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.688 -4.599 -0.123 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.740 -5.077 0.531 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.423 -5.177 0.934 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.294 -4.549 -0.015 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.788 -5.689 2.068 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.647 -5.062 1.116 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.392 -5.629 2.158 1.00 0.00 C ATOM 0 H TRP A 17 4.903 -4.764 -4.868 1.00 0.00 H new ATOM 0 HA TRP A 17 2.811 -5.044 -2.735 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.213 -3.174 -2.948 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.730 -2.551 -2.252 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.773 -4.300 -1.246 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.534 -5.405 1.081 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.711 -4.111 -0.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.368 -6.127 2.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.570 -5.020 1.185 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.890 -6.020 3.031 1.00 0.00 H new ATOM 197 N GLU A 18 1.642 -4.291 -4.886 1.00 0.00 N ATOM 198 CA GLU A 18 0.718 -3.575 -5.808 1.00 0.00 C ATOM 199 C GLU A 18 -0.409 -2.973 -4.995 1.00 0.00 C ATOM 200 O GLU A 18 -0.337 -2.880 -3.787 1.00 0.00 O ATOM 201 CB GLU A 18 0.167 -4.645 -6.753 1.00 0.00 C ATOM 202 CG GLU A 18 0.030 -4.059 -8.160 1.00 0.00 C ATOM 203 CD GLU A 18 0.542 -5.072 -9.186 1.00 0.00 C ATOM 204 OE1 GLU A 18 -0.129 -6.069 -9.390 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.597 -4.832 -9.751 1.00 0.00 O ATOM 0 H GLU A 18 1.466 -5.290 -4.782 1.00 0.00 H new ATOM 0 HA GLU A 18 1.212 -2.775 -6.359 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.832 -5.508 -6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.802 -4.996 -6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.012 -3.814 -8.364 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.596 -3.131 -8.236 1.00 0.00 H new ATOM 212 N MET A 19 -1.450 -2.577 -5.642 1.00 0.00 N ATOM 213 CA MET A 19 -2.598 -1.999 -4.903 1.00 0.00 C ATOM 214 C MET A 19 -3.802 -1.852 -5.818 1.00 0.00 C ATOM 215 O MET A 19 -3.679 -1.598 -7.001 1.00 0.00 O ATOM 216 CB MET A 19 -2.122 -0.652 -4.373 1.00 0.00 C ATOM 217 CG MET A 19 -1.845 0.315 -5.530 1.00 0.00 C ATOM 218 SD MET A 19 -0.176 0.033 -6.171 1.00 0.00 S ATOM 219 CE MET A 19 0.452 1.708 -5.903 1.00 0.00 C ATOM 0 H MET A 19 -1.563 -2.626 -6.655 1.00 0.00 H new ATOM 0 HA MET A 19 -2.918 -2.642 -4.083 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.877 -0.228 -3.710 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.217 -0.787 -3.780 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.579 0.170 -6.322 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.945 1.345 -5.188 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.499 1.756 -6.202 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.128 2.414 -6.498 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.364 1.965 -4.847 1.00 0.00 H new ATOM 229 N ALA A 20 -4.964 -2.035 -5.276 1.00 0.00 N ATOM 230 CA ALA A 20 -6.190 -1.938 -6.098 1.00 0.00 C ATOM 231 C ALA A 20 -7.340 -1.389 -5.252 1.00 0.00 C ATOM 232 O ALA A 20 -7.180 -1.110 -4.080 1.00 0.00 O ATOM 233 CB ALA A 20 -6.450 -3.379 -6.523 1.00 0.00 C ATOM 0 H ALA A 20 -5.119 -2.249 -4.291 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.094 -1.267 -6.952 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.346 -3.420 -7.143 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.598 -3.750 -7.092 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.593 -3.999 -5.638 1.00 0.00 H new ATOM 239 N LYS A 21 -8.494 -1.222 -5.833 1.00 0.00 N ATOM 240 CA LYS A 21 -9.642 -0.680 -5.051 1.00 0.00 C ATOM 241 C LYS A 21 -10.629 -1.795 -4.703 1.00 0.00 C ATOM 242 O LYS A 21 -11.093 -2.517 -5.564 1.00 0.00 O ATOM 243 CB LYS A 21 -10.294 0.345 -5.978 1.00 0.00 C ATOM 244 CG LYS A 21 -9.611 1.702 -5.797 1.00 0.00 C ATOM 245 CD LYS A 21 -10.295 2.739 -6.691 1.00 0.00 C ATOM 246 CE LYS A 21 -9.241 3.452 -7.542 1.00 0.00 C ATOM 247 NZ LYS A 21 -8.819 2.439 -8.551 1.00 0.00 N ATOM 0 H LYS A 21 -8.693 -1.436 -6.810 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.326 -0.239 -4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.210 0.019 -7.015 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.358 0.428 -5.755 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.666 2.013 -4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.554 1.626 -6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.029 2.253 -7.334 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.835 3.462 -6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.654 4.340 -8.021 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.398 3.781 -6.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.743 2.890 -9.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.896 2.044 -8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.524 1.675 -8.592 1.00 0.00 H new ATOM 261 N THR A 22 -10.961 -1.938 -3.448 1.00 0.00 N ATOM 262 CA THR A 22 -11.927 -3.001 -3.052 1.00 0.00 C ATOM 263 C THR A 22 -13.351 -2.440 -3.051 1.00 0.00 C ATOM 264 O THR A 22 -13.592 -1.347 -2.579 1.00 0.00 O ATOM 265 CB THR A 22 -11.521 -3.413 -1.634 1.00 0.00 C ATOM 266 OG1 THR A 22 -10.110 -3.546 -1.565 1.00 0.00 O ATOM 267 CG2 THR A 22 -12.181 -4.746 -1.282 1.00 0.00 C ATOM 0 H THR A 22 -10.606 -1.366 -2.682 1.00 0.00 H new ATOM 0 HA THR A 22 -11.909 -3.846 -3.740 1.00 0.00 H new ATOM 0 HB THR A 22 -11.846 -2.651 -0.926 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.742 -3.598 -2.472 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.892 -5.040 -0.273 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.265 -4.640 -1.333 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.857 -5.510 -1.989 1.00 0.00 H new ATOM 275 N SER A 23 -14.294 -3.180 -3.567 1.00 0.00 N ATOM 276 CA SER A 23 -15.709 -2.698 -3.593 1.00 0.00 C ATOM 277 C SER A 23 -15.817 -1.348 -4.316 1.00 0.00 C ATOM 278 O SER A 23 -16.103 -1.291 -5.496 1.00 0.00 O ATOM 279 CB SER A 23 -16.115 -2.563 -2.122 1.00 0.00 C ATOM 280 OG SER A 23 -17.116 -1.564 -1.993 1.00 0.00 O ATOM 0 H SER A 23 -14.147 -4.103 -3.975 1.00 0.00 H new ATOM 0 HA SER A 23 -16.360 -3.385 -4.133 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.489 -3.516 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 23 -15.247 -2.302 -1.517 1.00 0.00 H new ATOM 0 HG SER A 23 -17.375 -1.481 -1.052 1.00 0.00 H new ATOM 286 N SER A 24 -15.603 -0.259 -3.623 1.00 0.00 N ATOM 287 CA SER A 24 -15.712 1.076 -4.282 1.00 0.00 C ATOM 288 C SER A 24 -14.326 1.600 -4.669 1.00 0.00 C ATOM 289 O SER A 24 -13.939 1.566 -5.820 1.00 0.00 O ATOM 290 CB SER A 24 -16.354 1.983 -3.233 1.00 0.00 C ATOM 291 OG SER A 24 -16.182 3.341 -3.613 1.00 0.00 O ATOM 0 H SER A 24 -15.358 -0.237 -2.633 1.00 0.00 H new ATOM 0 HA SER A 24 -16.297 1.033 -5.200 1.00 0.00 H new ATOM 0 HB2 SER A 24 -17.415 1.752 -3.138 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.901 1.807 -2.258 1.00 0.00 H new ATOM 0 HG SER A 24 -16.595 3.923 -2.942 1.00 0.00 H new ATOM 297 N GLY A 25 -13.577 2.090 -3.718 1.00 0.00 N ATOM 298 CA GLY A 25 -12.222 2.618 -4.042 1.00 0.00 C ATOM 299 C GLY A 25 -11.269 2.373 -2.872 1.00 0.00 C ATOM 300 O GLY A 25 -10.236 3.002 -2.767 1.00 0.00 O ATOM 0 H GLY A 25 -13.844 2.147 -2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.840 2.133 -4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.281 3.685 -4.256 1.00 0.00 H new ATOM 304 N GLN A 26 -11.596 1.460 -1.997 1.00 0.00 N ATOM 305 CA GLN A 26 -10.689 1.181 -0.846 1.00 0.00 C ATOM 306 C GLN A 26 -9.291 0.848 -1.370 1.00 0.00 C ATOM 307 O GLN A 26 -8.997 -0.281 -1.711 1.00 0.00 O ATOM 308 CB GLN A 26 -11.302 -0.026 -0.142 1.00 0.00 C ATOM 309 CG GLN A 26 -12.520 0.420 0.670 1.00 0.00 C ATOM 310 CD GLN A 26 -13.334 -0.807 1.085 1.00 0.00 C ATOM 311 OE1 GLN A 26 -12.944 -1.927 0.820 1.00 0.00 O ATOM 312 NE2 GLN A 26 -14.456 -0.642 1.729 1.00 0.00 N ATOM 0 H GLN A 26 -12.447 0.898 -2.029 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.590 2.031 -0.171 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.596 -0.777 -0.875 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.565 -0.491 0.513 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.199 0.972 1.553 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.137 1.096 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.783 0.298 1.951 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.007 -1.453 2.010 1.00 0.00 H new ATOM 321 N ARG A 27 -8.434 1.826 -1.460 1.00 0.00 N ATOM 322 CA ARG A 27 -7.066 1.570 -1.987 1.00 0.00 C ATOM 323 C ARG A 27 -6.291 0.622 -1.074 1.00 0.00 C ATOM 324 O ARG A 27 -5.690 1.033 -0.102 1.00 0.00 O ATOM 325 CB ARG A 27 -6.386 2.935 -2.028 1.00 0.00 C ATOM 326 CG ARG A 27 -5.796 3.157 -3.420 1.00 0.00 C ATOM 327 CD ARG A 27 -4.602 4.108 -3.322 1.00 0.00 C ATOM 328 NE ARG A 27 -5.057 5.364 -3.987 1.00 0.00 N ATOM 329 CZ ARG A 27 -4.210 6.332 -4.252 1.00 0.00 C ATOM 330 NH1 ARG A 27 -2.941 6.223 -3.940 1.00 0.00 N ATOM 331 NH2 ARG A 27 -4.637 7.417 -4.836 1.00 0.00 N ATOM 0 H ARG A 27 -8.622 2.792 -1.191 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.102 1.097 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.105 3.720 -1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.601 2.987 -1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.482 2.206 -3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.553 3.573 -4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.325 4.289 -2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.725 3.693 -3.818 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.039 5.472 -4.239 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.599 5.377 -3.485 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.296 6.984 -4.153 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.622 7.509 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.986 8.174 -5.045 1.00 0.00 H new ATOM 345 N TYR A 28 -6.276 -0.639 -1.395 1.00 0.00 N ATOM 346 CA TYR A 28 -5.511 -1.603 -0.562 1.00 0.00 C ATOM 347 C TYR A 28 -4.275 -2.056 -1.339 1.00 0.00 C ATOM 348 O TYR A 28 -4.349 -2.361 -2.511 1.00 0.00 O ATOM 349 CB TYR A 28 -6.468 -2.768 -0.279 1.00 0.00 C ATOM 350 CG TYR A 28 -6.697 -3.608 -1.517 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.632 -3.206 -2.477 1.00 0.00 C ATOM 352 CD2 TYR A 28 -5.998 -4.808 -1.684 1.00 0.00 C ATOM 353 CE1 TYR A 28 -7.864 -4.001 -3.605 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.236 -5.607 -2.807 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.169 -5.204 -3.769 1.00 0.00 C ATOM 356 OH TYR A 28 -7.403 -5.991 -4.878 1.00 0.00 O ATOM 0 H TYR A 28 -6.760 -1.043 -2.197 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.161 -1.171 0.376 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.059 -3.392 0.515 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.421 -2.379 0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.175 -2.282 -2.347 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.274 -5.118 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.580 -3.686 -4.349 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.699 -6.536 -2.932 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.080 -5.565 -5.444 1.00 0.00 H new ATOM 366 N PHE A 29 -3.140 -2.072 -0.708 1.00 0.00 N ATOM 367 CA PHE A 29 -1.905 -2.475 -1.430 1.00 0.00 C ATOM 368 C PHE A 29 -1.718 -3.989 -1.396 1.00 0.00 C ATOM 369 O PHE A 29 -1.567 -4.595 -0.353 1.00 0.00 O ATOM 370 CB PHE A 29 -0.775 -1.748 -0.704 1.00 0.00 C ATOM 371 CG PHE A 29 -0.972 -0.260 -0.885 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.846 0.433 -0.039 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.303 0.421 -1.910 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.051 1.805 -0.214 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.506 1.797 -2.083 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.381 2.488 -1.235 1.00 0.00 C ATOM 0 H PHE A 29 -3.012 -1.825 0.273 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.939 -2.212 -2.487 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.778 -2.005 0.355 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.192 -2.054 -1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.363 -0.093 0.750 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.368 -0.113 -2.566 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.727 2.338 0.439 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.012 2.325 -2.870 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.538 3.548 -1.369 1.00 0.00 H new ATOM 386 N LYS A 30 -1.719 -4.593 -2.547 1.00 0.00 N ATOM 387 CA LYS A 30 -1.536 -6.058 -2.638 1.00 0.00 C ATOM 388 C LYS A 30 -0.069 -6.403 -2.425 1.00 0.00 C ATOM 389 O LYS A 30 0.817 -5.694 -2.862 1.00 0.00 O ATOM 390 CB LYS A 30 -1.973 -6.400 -4.056 1.00 0.00 C ATOM 391 CG LYS A 30 -3.472 -6.175 -4.183 1.00 0.00 C ATOM 392 CD LYS A 30 -4.135 -7.439 -4.734 1.00 0.00 C ATOM 393 CE LYS A 30 -5.033 -7.070 -5.917 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.372 -7.686 -7.103 1.00 0.00 N ATOM 0 H LYS A 30 -1.841 -4.122 -3.443 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.103 -6.611 -1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.437 -5.779 -4.774 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.728 -7.437 -4.285 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.896 -5.924 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.669 -5.331 -4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.375 -8.153 -5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.723 -7.923 -3.954 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.043 -7.456 -5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.117 -5.989 -6.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.928 -7.478 -7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.414 -7.294 -7.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.312 -8.716 -6.971 1.00 0.00 H new ATOM 408 N ASN A 31 0.195 -7.477 -1.753 1.00 0.00 N ATOM 409 CA ASN A 31 1.609 -7.864 -1.498 1.00 0.00 C ATOM 410 C ASN A 31 1.960 -9.148 -2.241 1.00 0.00 C ATOM 411 O ASN A 31 1.491 -10.216 -1.892 1.00 0.00 O ATOM 412 CB ASN A 31 1.682 -8.100 0.010 1.00 0.00 C ATOM 413 CG ASN A 31 3.141 -8.040 0.464 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.990 -7.539 -0.245 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.471 -8.533 1.627 1.00 0.00 N ATOM 0 H ASN A 31 -0.506 -8.109 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 31 2.307 -7.099 -1.839 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.095 -7.347 0.536 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.252 -9.070 0.259 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.441 -8.497 1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.758 -8.954 2.223 1.00 0.00 H new ATOM 422 N HIS A 32 2.798 -9.071 -3.243 1.00 0.00 N ATOM 423 CA HIS A 32 3.179 -10.316 -3.959 1.00 0.00 C ATOM 424 C HIS A 32 4.431 -10.913 -3.306 1.00 0.00 C ATOM 425 O HIS A 32 5.005 -11.865 -3.797 1.00 0.00 O ATOM 426 CB HIS A 32 3.443 -9.901 -5.408 1.00 0.00 C ATOM 427 CG HIS A 32 2.227 -9.202 -5.952 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.137 -9.896 -6.455 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.905 -7.873 -6.063 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.219 -8.990 -6.838 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.637 -7.742 -6.621 1.00 0.00 N ATOM 0 H HIS A 32 3.227 -8.213 -3.589 1.00 0.00 H new ATOM 0 HA HIS A 32 2.402 -11.079 -3.918 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.309 -9.241 -5.458 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.675 -10.777 -6.013 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.047 -10.910 -6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.540 -7.052 -5.763 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.739 -9.242 -7.268 1.00 0.00 H new ATOM 439 N ILE A 33 4.833 -10.388 -2.171 1.00 0.00 N ATOM 440 CA ILE A 33 6.014 -10.957 -1.463 1.00 0.00 C ATOM 441 C ILE A 33 5.495 -12.072 -0.575 1.00 0.00 C ATOM 442 O ILE A 33 5.839 -13.229 -0.722 1.00 0.00 O ATOM 443 CB ILE A 33 6.600 -9.853 -0.569 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.569 -8.483 -1.248 1.00 0.00 C ATOM 445 CG2 ILE A 33 8.050 -10.200 -0.232 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.007 -7.444 -0.223 1.00 0.00 C ATOM 0 H ILE A 33 4.392 -9.592 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 33 6.770 -11.324 -2.157 1.00 0.00 H new ATOM 0 HB ILE A 33 5.988 -9.798 0.331 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.233 -8.470 -2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.566 -8.260 -1.613 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.473 -9.421 0.402 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.083 -11.154 0.294 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.630 -10.273 -1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.995 -6.454 -0.680 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.324 -7.460 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.016 -7.673 0.119 1.00 0.00 H new ATOM 458 N ASP A 34 4.631 -11.716 0.331 1.00 0.00 N ATOM 459 CA ASP A 34 4.029 -12.723 1.229 1.00 0.00 C ATOM 460 C ASP A 34 2.627 -13.091 0.714 1.00 0.00 C ATOM 461 O ASP A 34 1.894 -13.821 1.351 1.00 0.00 O ATOM 462 CB ASP A 34 3.942 -12.040 2.594 1.00 0.00 C ATOM 463 CG ASP A 34 4.197 -13.069 3.697 1.00 0.00 C ATOM 464 OD1 ASP A 34 3.260 -13.759 4.064 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.325 -13.152 4.154 1.00 0.00 O ATOM 0 H ASP A 34 4.316 -10.758 0.485 1.00 0.00 H new ATOM 0 HA ASP A 34 4.610 -13.644 1.281 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.674 -11.235 2.657 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.959 -11.588 2.724 1.00 0.00 H new ATOM 470 N GLN A 35 2.249 -12.581 -0.440 1.00 0.00 N ATOM 471 CA GLN A 35 0.900 -12.887 -1.004 1.00 0.00 C ATOM 472 C GLN A 35 -0.197 -12.455 -0.026 1.00 0.00 C ATOM 473 O GLN A 35 -0.802 -13.274 0.638 1.00 0.00 O ATOM 474 CB GLN A 35 0.879 -14.404 -1.203 1.00 0.00 C ATOM 475 CG GLN A 35 0.866 -14.721 -2.701 1.00 0.00 C ATOM 476 CD GLN A 35 0.035 -15.982 -2.947 1.00 0.00 C ATOM 477 OE1 GLN A 35 -1.177 -15.949 -2.873 1.00 0.00 O ATOM 478 NE2 GLN A 35 0.641 -17.100 -3.239 1.00 0.00 N ATOM 0 H GLN A 35 2.824 -11.964 -1.014 1.00 0.00 H new ATOM 0 HA GLN A 35 0.717 -12.355 -1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.752 -14.856 -0.732 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.000 -14.833 -0.722 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.448 -13.882 -3.258 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.884 -14.867 -3.062 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.659 -17.127 -3.301 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.097 -17.947 -3.405 1.00 0.00 H new ATOM 487 N THR A 36 -0.463 -11.177 0.070 1.00 0.00 N ATOM 488 CA THR A 36 -1.527 -10.708 1.012 1.00 0.00 C ATOM 489 C THR A 36 -1.966 -9.278 0.675 1.00 0.00 C ATOM 490 O THR A 36 -1.154 -8.405 0.439 1.00 0.00 O ATOM 491 CB THR A 36 -0.883 -10.752 2.402 1.00 0.00 C ATOM 492 OG1 THR A 36 0.512 -10.506 2.289 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.112 -12.128 3.031 1.00 0.00 C ATOM 0 H THR A 36 0.006 -10.442 -0.459 1.00 0.00 H new ATOM 0 HA THR A 36 -2.419 -11.331 0.951 1.00 0.00 H new ATOM 0 HB THR A 36 -1.335 -9.987 3.033 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.922 -10.533 3.179 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.653 -12.157 4.019 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.182 -12.313 3.122 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.664 -12.896 2.400 1.00 0.00 H new ATOM 501 N THR A 37 -3.253 -9.035 0.655 1.00 0.00 N ATOM 502 CA THR A 37 -3.760 -7.664 0.341 1.00 0.00 C ATOM 503 C THR A 37 -3.952 -6.867 1.636 1.00 0.00 C ATOM 504 O THR A 37 -4.538 -7.348 2.586 1.00 0.00 O ATOM 505 CB THR A 37 -5.108 -7.893 -0.354 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.961 -8.637 0.504 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.892 -8.667 -1.655 1.00 0.00 C ATOM 0 H THR A 37 -3.976 -9.729 0.843 1.00 0.00 H new ATOM 0 HA THR A 37 -3.070 -7.097 -0.284 1.00 0.00 H new ATOM 0 HB THR A 37 -5.567 -6.930 -0.580 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.754 -8.422 1.438 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.852 -8.828 -2.146 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.238 -8.096 -2.314 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.432 -9.630 -1.433 1.00 0.00 H new ATOM 515 N THR A 38 -3.462 -5.655 1.689 1.00 0.00 N ATOM 516 CA THR A 38 -3.625 -4.846 2.935 1.00 0.00 C ATOM 517 C THR A 38 -4.182 -3.453 2.610 1.00 0.00 C ATOM 518 O THR A 38 -4.133 -2.999 1.485 1.00 0.00 O ATOM 519 CB THR A 38 -2.216 -4.748 3.539 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.307 -4.225 4.857 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.330 -3.830 2.688 1.00 0.00 C ATOM 0 H THR A 38 -2.960 -5.193 0.931 1.00 0.00 H new ATOM 0 HA THR A 38 -4.331 -5.303 3.629 1.00 0.00 H new ATOM 0 HB THR A 38 -1.771 -5.743 3.562 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.410 -4.162 5.247 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.335 -3.772 3.130 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.255 -4.232 1.677 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.769 -2.833 2.651 1.00 0.00 H new ATOM 529 N TRP A 39 -4.707 -2.774 3.594 1.00 0.00 N ATOM 530 CA TRP A 39 -5.262 -1.416 3.354 1.00 0.00 C ATOM 531 C TRP A 39 -4.136 -0.379 3.335 1.00 0.00 C ATOM 532 O TRP A 39 -3.872 0.246 2.327 1.00 0.00 O ATOM 533 CB TRP A 39 -6.206 -1.162 4.529 1.00 0.00 C ATOM 534 CG TRP A 39 -7.252 -2.230 4.571 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.106 -3.441 5.160 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.598 -2.206 4.015 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.275 -4.159 4.999 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.225 -3.441 4.300 1.00 0.00 C ATOM 539 CE3 TRP A 39 -9.329 -1.242 3.298 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.528 -3.711 3.888 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -10.643 -1.511 2.882 1.00 0.00 C ATOM 542 CH2 TRP A 39 -11.240 -2.745 3.178 1.00 0.00 C ATOM 0 H TRP A 39 -4.774 -3.105 4.556 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.775 -1.343 2.395 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.645 -1.151 5.464 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.675 -0.183 4.427 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.221 -3.788 5.672 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.419 -5.105 5.353 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -8.877 -0.289 3.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.984 -4.663 4.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -11.196 -0.764 2.332 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -12.251 -2.947 2.856 1.00 0.00 H new ATOM 553 N GLN A 40 -3.472 -0.190 4.444 1.00 0.00 N ATOM 554 CA GLN A 40 -2.364 0.807 4.490 1.00 0.00 C ATOM 555 C GLN A 40 -1.365 0.544 3.360 1.00 0.00 C ATOM 556 O GLN A 40 -1.424 -0.470 2.691 1.00 0.00 O ATOM 557 CB GLN A 40 -1.700 0.597 5.852 1.00 0.00 C ATOM 558 CG GLN A 40 -2.414 1.448 6.904 1.00 0.00 C ATOM 559 CD GLN A 40 -2.619 0.620 8.174 1.00 0.00 C ATOM 560 OE1 GLN A 40 -1.988 -0.402 8.356 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.480 1.023 9.068 1.00 0.00 N ATOM 0 H GLN A 40 -3.649 -0.683 5.319 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.723 1.828 4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.742 -0.456 6.131 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.646 0.871 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.826 2.338 7.128 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.375 1.789 6.520 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.010 1.881 8.915 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.623 0.480 9.919 1.00 0.00 H new ATOM 570 N ASP A 41 -0.449 1.447 3.140 1.00 0.00 N ATOM 571 CA ASP A 41 0.548 1.244 2.050 1.00 0.00 C ATOM 572 C ASP A 41 1.877 0.741 2.630 1.00 0.00 C ATOM 573 O ASP A 41 2.257 1.123 3.719 1.00 0.00 O ATOM 574 CB ASP A 41 0.726 2.622 1.411 1.00 0.00 C ATOM 575 CG ASP A 41 1.300 3.596 2.444 1.00 0.00 C ATOM 576 OD1 ASP A 41 0.718 3.710 3.508 1.00 0.00 O ATOM 577 OD2 ASP A 41 2.313 4.209 2.150 1.00 0.00 O ATOM 0 H ASP A 41 -0.348 2.315 3.666 1.00 0.00 H new ATOM 0 HA ASP A 41 0.219 0.500 1.325 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.393 2.552 0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.232 2.990 1.042 1.00 0.00 H new ATOM 582 N PRO A 42 2.546 -0.102 1.880 1.00 0.00 N ATOM 583 CA PRO A 42 3.847 -0.654 2.335 1.00 0.00 C ATOM 584 C PRO A 42 4.935 0.422 2.271 1.00 0.00 C ATOM 585 O PRO A 42 5.922 0.277 1.577 1.00 0.00 O ATOM 586 CB PRO A 42 4.130 -1.774 1.338 1.00 0.00 C ATOM 587 CG PRO A 42 3.373 -1.392 0.108 1.00 0.00 C ATOM 588 CD PRO A 42 2.164 -0.617 0.557 1.00 0.00 C ATOM 0 HA PRO A 42 3.827 -1.005 3.367 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.197 -1.862 1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.799 -2.739 1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.993 -0.789 -0.555 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.076 -2.278 -0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.929 0.192 -0.134 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.281 -1.253 0.616 1.00 0.00 H new ATOM 596 N ARG A 43 4.765 1.499 2.988 1.00 0.00 N ATOM 597 CA ARG A 43 5.792 2.581 2.965 1.00 0.00 C ATOM 598 C ARG A 43 5.421 3.683 3.963 1.00 0.00 C ATOM 599 O ARG A 43 5.934 3.734 5.063 1.00 0.00 O ATOM 600 CB ARG A 43 5.767 3.123 1.535 1.00 0.00 C ATOM 601 CG ARG A 43 7.028 2.672 0.797 1.00 0.00 C ATOM 602 CD ARG A 43 7.471 3.768 -0.174 1.00 0.00 C ATOM 603 NE ARG A 43 8.814 4.195 0.319 1.00 0.00 N ATOM 604 CZ ARG A 43 9.861 3.415 0.184 1.00 0.00 C ATOM 605 NH1 ARG A 43 9.760 2.240 -0.386 1.00 0.00 N ATOM 606 NH2 ARG A 43 11.022 3.817 0.625 1.00 0.00 N ATOM 0 H ARG A 43 3.960 1.677 3.589 1.00 0.00 H new ATOM 0 HA ARG A 43 6.781 2.217 3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.880 2.764 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.710 4.211 1.548 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.824 2.461 1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.833 1.747 0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.526 3.393 -1.196 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.768 4.601 -0.178 1.00 0.00 H new ATOM 0 HE ARG A 43 8.919 5.105 0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.857 1.918 -0.734 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.585 1.647 -0.482 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.110 4.730 1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.841 3.218 0.524 1.00 0.00 H new ATOM 620 N LYS A 44 4.534 4.564 3.588 1.00 0.00 N ATOM 621 CA LYS A 44 4.134 5.660 4.518 1.00 0.00 C ATOM 622 C LYS A 44 3.498 5.075 5.781 1.00 0.00 C ATOM 623 O LYS A 44 3.461 5.705 6.819 1.00 0.00 O ATOM 624 CB LYS A 44 3.113 6.490 3.738 1.00 0.00 C ATOM 625 CG LYS A 44 3.726 6.944 2.412 1.00 0.00 C ATOM 626 CD LYS A 44 3.375 8.412 2.163 1.00 0.00 C ATOM 627 CE LYS A 44 4.579 9.128 1.549 1.00 0.00 C ATOM 628 NZ LYS A 44 5.357 9.634 2.713 1.00 0.00 N ATOM 0 H LYS A 44 4.069 4.573 2.680 1.00 0.00 H new ATOM 0 HA LYS A 44 4.985 6.260 4.840 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.216 5.900 3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.809 7.356 4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.808 6.817 2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.352 6.326 1.596 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.517 8.483 1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.091 8.893 3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.175 8.448 0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.264 9.944 0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.201 10.138 2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.766 10.284 3.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.649 8.834 3.310 1.00 0.00 H new ATOM 642 N ALA A 45 2.997 3.872 5.701 1.00 0.00 N ATOM 643 CA ALA A 45 2.364 3.246 6.898 1.00 0.00 C ATOM 644 C ALA A 45 3.167 2.021 7.340 1.00 0.00 C ATOM 645 O ALA A 45 2.624 1.064 7.856 1.00 0.00 O ATOM 646 CB ALA A 45 0.966 2.835 6.436 1.00 0.00 C ATOM 0 H ALA A 45 2.998 3.296 4.859 1.00 0.00 H new ATOM 0 HA ALA A 45 2.328 3.925 7.750 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.433 2.365 7.263 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.418 3.717 6.106 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.049 2.129 5.609 1.00 0.00 H new ATOM 772 N PRO P 54 -9.963 -7.134 4.165 1.00 0.00 N ATOM 773 CA PRO P 54 -9.534 -6.690 2.813 1.00 0.00 C ATOM 774 C PRO P 54 -10.085 -7.635 1.737 1.00 0.00 C ATOM 775 O PRO P 54 -10.677 -8.648 2.052 1.00 0.00 O ATOM 776 CB PRO P 54 -8.010 -6.764 2.880 1.00 0.00 C ATOM 777 CG PRO P 54 -7.722 -7.765 3.951 1.00 0.00 C ATOM 778 CD PRO P 54 -8.834 -7.649 4.957 1.00 0.00 C ATOM 0 HA PRO P 54 -9.896 -5.695 2.552 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.587 -7.074 1.925 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.577 -5.793 3.120 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.677 -8.773 3.538 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.756 -7.568 4.416 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -9.068 -8.613 5.409 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.571 -6.971 5.769 1.00 0.00 H new ATOM 786 N PRO P 55 -9.873 -7.274 0.493 1.00 0.00 N ATOM 787 CA PRO P 55 -10.361 -8.111 -0.634 1.00 0.00 C ATOM 788 C PRO P 55 -9.582 -9.430 -0.706 1.00 0.00 C ATOM 789 O PRO P 55 -8.511 -9.544 -0.141 1.00 0.00 O ATOM 790 CB PRO P 55 -10.092 -7.249 -1.867 1.00 0.00 C ATOM 791 CG PRO P 55 -8.987 -6.332 -1.458 1.00 0.00 C ATOM 792 CD PRO P 55 -9.168 -6.074 0.015 1.00 0.00 C ATOM 0 HA PRO P 55 -11.411 -8.388 -0.535 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.803 -7.861 -2.722 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.981 -6.691 -2.161 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.015 -6.784 -1.656 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.027 -5.401 -2.023 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.211 -5.944 0.520 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.749 -5.169 0.195 1.00 0.00 H new ATOM 800 N PRO P 56 -10.142 -10.390 -1.403 1.00 0.00 N ATOM 801 CA PRO P 56 -9.479 -11.709 -1.544 1.00 0.00 C ATOM 802 C PRO P 56 -8.256 -11.588 -2.455 1.00 0.00 C ATOM 803 O PRO P 56 -8.373 -11.323 -3.636 1.00 0.00 O ATOM 804 CB PRO P 56 -10.552 -12.586 -2.181 1.00 0.00 C ATOM 805 CG PRO P 56 -11.458 -11.633 -2.892 1.00 0.00 C ATOM 806 CD PRO P 56 -11.427 -10.342 -2.119 1.00 0.00 C ATOM 0 HA PRO P 56 -9.118 -12.114 -0.599 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -10.114 -13.305 -2.873 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -11.093 -13.158 -1.427 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -11.126 -11.477 -3.918 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.472 -12.029 -2.942 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.483 -9.478 -2.781 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.267 -10.269 -1.428 1.00 0.00 H new ATOM 814 N TYR P 57 -7.083 -11.772 -1.916 1.00 0.00 N ATOM 815 CA TYR P 57 -5.855 -11.660 -2.751 1.00 0.00 C ATOM 816 C TYR P 57 -5.962 -12.555 -3.989 1.00 0.00 C ATOM 817 O TYR P 57 -6.675 -13.538 -3.999 1.00 0.00 O ATOM 818 CB TYR P 57 -4.715 -12.130 -1.849 1.00 0.00 C ATOM 819 CG TYR P 57 -3.399 -11.852 -2.531 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.950 -12.689 -3.559 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.629 -10.753 -2.139 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.731 -12.425 -4.192 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.411 -10.488 -2.770 1.00 0.00 C ATOM 824 CZ TYR P 57 -0.961 -11.325 -3.797 1.00 0.00 C ATOM 825 OH TYR P 57 0.241 -11.067 -4.419 1.00 0.00 O ATOM 0 H TYR P 57 -6.922 -11.995 -0.934 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.699 -10.643 -3.111 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.758 -11.614 -0.890 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.814 -13.196 -1.643 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.544 -13.538 -3.863 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.977 -10.107 -1.346 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.384 -13.070 -4.986 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.818 -9.638 -2.466 1.00 0.00 H new ATOM 0 HH TYR P 57 0.081 -10.558 -5.241 1.00 0.00 H new ATOM 835 N THR P 58 -5.257 -12.216 -5.033 1.00 0.00 N ATOM 836 CA THR P 58 -5.312 -13.041 -6.275 1.00 0.00 C ATOM 837 C THR P 58 -4.091 -12.747 -7.152 1.00 0.00 C ATOM 838 O THR P 58 -3.027 -12.425 -6.662 1.00 0.00 O ATOM 839 CB THR P 58 -6.599 -12.609 -6.978 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.714 -13.298 -8.217 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.564 -11.101 -7.232 1.00 0.00 C ATOM 0 H THR P 58 -4.644 -11.402 -5.081 1.00 0.00 H new ATOM 0 HA THR P 58 -5.304 -14.111 -6.067 1.00 0.00 H new ATOM 0 HB THR P 58 -7.455 -12.848 -6.347 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.539 -13.024 -8.668 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.482 -10.795 -7.733 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.476 -10.574 -6.282 1.00 0.00 H new ATOM 0 HG23 THR P 58 -5.708 -10.858 -7.862 1.00 0.00 H new