USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 264 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 7 GLN : amide:sc= -3.57! K(o=-5.5!,f=1.4) USER MOD Set 1.2: A 11 SER OG : rot -27:sc= -1.97! USER MOD Single : A 12 HIS : no HD1:sc= -3.93! K(o=-3.9!,f=0.71) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0133 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.311 K(o=-0.31,f=-1.7) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -3.14! (180deg=-4.77!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -90:sc= -2.79! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-2.1) USER MOD Single : A 36 ASN : amide:sc= -4.62! K(o=-4.6!,f=-1) USER MOD Single : A 37 GLN : amide:sc= -10.3! C(o=-10!,f=-11!) USER MOD Single : A 38 LYS NZ :NH3+ -169:sc= 0.0171 (180deg=0.0105) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -2.902 1.733 -2.066 1.00 0.00 N ATOM 112 CA GLN A 7 -4.146 2.284 -1.540 1.00 0.00 C ATOM 113 C GLN A 7 -4.561 1.566 -0.260 1.00 0.00 C ATOM 114 O GLN A 7 -5.171 0.500 -0.307 1.00 0.00 O ATOM 115 CB GLN A 7 -5.259 2.173 -2.583 1.00 0.00 C ATOM 116 CG GLN A 7 -5.284 3.328 -3.570 1.00 0.00 C ATOM 117 CD GLN A 7 -6.302 4.391 -3.200 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.026 5.586 -3.286 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.486 3.956 -2.785 1.00 0.00 N ATOM 0 HA GLN A 7 -3.978 3.336 -1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.139 1.239 -3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.221 2.121 -2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.294 3.780 -3.619 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.509 2.945 -4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.671 2.954 -2.730 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.211 4.624 -2.522 1.00 0.00 H new ATOM 128 N ALA A 8 -4.226 2.161 0.882 1.00 0.00 N ATOM 129 CA ALA A 8 -4.565 1.575 2.173 1.00 0.00 C ATOM 130 C ALA A 8 -5.572 0.444 2.008 1.00 0.00 C ATOM 131 O ALA A 8 -6.730 0.675 1.664 1.00 0.00 O ATOM 132 CB ALA A 8 -5.117 2.640 3.111 1.00 0.00 C ATOM 0 H ALA A 8 -3.722 3.046 0.938 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.655 1.162 2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.365 2.186 4.071 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.368 3.417 3.260 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.014 3.080 2.675 1.00 0.00 H new ATOM 138 N CYS A 9 -5.119 -0.782 2.250 1.00 0.00 N ATOM 139 CA CYS A 9 -5.979 -1.952 2.125 1.00 0.00 C ATOM 140 C CYS A 9 -7.441 -1.581 2.351 1.00 0.00 C ATOM 141 O CYS A 9 -8.341 -2.180 1.764 1.00 0.00 O ATOM 142 CB CYS A 9 -5.552 -3.029 3.124 1.00 0.00 C ATOM 143 SG CYS A 9 -6.130 -4.704 2.700 1.00 0.00 S ATOM 0 H CYS A 9 -4.162 -0.990 2.534 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.877 -2.342 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.464 -3.037 3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.930 -2.764 4.112 1.00 0.00 H new ATOM 148 N TRP A 10 -7.672 -0.590 3.206 1.00 0.00 N ATOM 149 CA TRP A 10 -9.024 -0.140 3.509 1.00 0.00 C ATOM 150 C TRP A 10 -9.609 0.671 2.354 1.00 0.00 C ATOM 151 O TRP A 10 -10.736 0.434 1.924 1.00 0.00 O ATOM 152 CB TRP A 10 -9.021 0.708 4.780 1.00 0.00 C ATOM 153 CG TRP A 10 -7.644 1.042 5.263 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.730 0.194 5.820 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.031 2.325 5.225 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.582 0.884 6.133 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.744 2.198 5.775 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.454 3.569 4.775 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.874 3.278 5.886 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.595 4.646 4.882 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.316 4.494 5.435 1.00 0.00 C ATOM 0 H TRP A 10 -6.939 -0.083 3.701 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.646 -1.023 3.659 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.568 1.632 4.594 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.555 0.175 5.566 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.885 -0.861 5.990 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.747 0.484 6.561 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.438 3.693 4.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.888 3.162 6.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.913 5.618 4.535 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.665 5.353 5.507 1.00 0.00 H new ATOM 172 N SER A 11 -8.832 1.633 1.869 1.00 0.00 N ATOM 173 CA SER A 11 -9.267 2.491 0.770 1.00 0.00 C ATOM 174 C SER A 11 -9.818 1.675 -0.396 1.00 0.00 C ATOM 175 O SER A 11 -10.163 2.229 -1.441 1.00 0.00 O ATOM 176 CB SER A 11 -8.106 3.364 0.289 1.00 0.00 C ATOM 177 OG SER A 11 -8.526 4.254 -0.730 1.00 0.00 O ATOM 0 H SER A 11 -7.896 1.839 2.219 1.00 0.00 H new ATOM 0 HA SER A 11 -10.069 3.127 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.701 3.931 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.302 2.731 -0.085 1.00 0.00 H new ATOM 0 HG SER A 11 -9.289 3.867 -1.208 1.00 0.00 H new ATOM 183 N HIS A 12 -9.898 0.360 -0.220 1.00 0.00 N ATOM 184 CA HIS A 12 -10.409 -0.517 -1.270 1.00 0.00 C ATOM 185 C HIS A 12 -11.298 -1.613 -0.694 1.00 0.00 C ATOM 186 O HIS A 12 -12.126 -2.186 -1.400 1.00 0.00 O ATOM 187 CB HIS A 12 -9.250 -1.138 -2.050 1.00 0.00 C ATOM 188 CG HIS A 12 -8.746 -0.272 -3.164 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.574 0.524 -3.929 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.494 -0.079 -3.640 1.00 0.00 C ATOM 191 CE1 HIS A 12 -8.851 1.170 -4.827 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.587 0.822 -4.672 1.00 0.00 N ATOM 0 H HIS A 12 -9.617 -0.121 0.635 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.014 0.088 -1.946 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.430 -1.346 -1.363 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.571 -2.095 -2.461 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.591 -0.546 -3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.230 1.864 -5.562 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.805 1.167 -5.229 1.00 0.00 H new ATOM 201 N SER A 13 -11.123 -1.901 0.591 1.00 0.00 N ATOM 202 CA SER A 13 -11.915 -2.929 1.257 1.00 0.00 C ATOM 203 C SER A 13 -11.214 -4.283 1.197 1.00 0.00 C ATOM 204 O SER A 13 -11.653 -5.190 0.489 1.00 0.00 O ATOM 205 CB SER A 13 -13.300 -3.030 0.616 1.00 0.00 C ATOM 206 OG SER A 13 -14.057 -4.075 1.201 1.00 0.00 O ATOM 0 H SER A 13 -10.441 -1.438 1.192 1.00 0.00 H new ATOM 0 HA SER A 13 -12.026 -2.645 2.303 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.829 -2.084 0.733 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.197 -3.207 -0.455 1.00 0.00 H new ATOM 0 HG SER A 13 -14.939 -4.118 0.775 1.00 0.00 H new ATOM 212 N GLY A 14 -10.124 -4.412 1.945 1.00 0.00 N ATOM 213 CA GLY A 14 -9.378 -5.655 1.965 1.00 0.00 C ATOM 214 C GLY A 14 -8.944 -6.046 3.364 1.00 0.00 C ATOM 215 O GLY A 14 -9.554 -5.628 4.349 1.00 0.00 O ATOM 0 H GLY A 14 -9.743 -3.675 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.991 -6.451 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.499 -5.558 1.328 1.00 0.00 H new ATOM 219 N VAL A 15 -7.889 -6.849 3.455 1.00 0.00 N ATOM 220 CA VAL A 15 -7.379 -7.295 4.746 1.00 0.00 C ATOM 221 C VAL A 15 -5.856 -7.256 4.784 1.00 0.00 C ATOM 222 O VAL A 15 -5.197 -7.265 3.746 1.00 0.00 O ATOM 223 CB VAL A 15 -7.851 -8.725 5.071 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.784 -8.982 6.569 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.261 -8.952 4.545 1.00 0.00 C ATOM 0 H VAL A 15 -7.371 -7.204 2.651 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.774 -6.608 5.494 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.184 -9.431 4.576 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.121 -9.997 6.779 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.757 -8.862 6.913 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.426 -8.271 7.089 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.579 -9.967 4.783 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.942 -8.240 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.273 -8.812 3.464 1.00 0.00 H new ATOM 235 N CYS A 16 -5.302 -7.215 5.993 1.00 0.00 N ATOM 236 CA CYS A 16 -3.855 -7.179 6.173 1.00 0.00 C ATOM 237 C CYS A 16 -3.393 -8.337 7.053 1.00 0.00 C ATOM 238 O CYS A 16 -3.568 -8.310 8.271 1.00 0.00 O ATOM 239 CB CYS A 16 -3.429 -5.848 6.798 1.00 0.00 C ATOM 240 SG CYS A 16 -3.577 -4.416 5.681 1.00 0.00 S ATOM 0 H CYS A 16 -5.835 -7.206 6.863 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.388 -7.277 5.193 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.035 -5.666 7.686 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.394 -5.930 7.130 1.00 0.00 H new ATOM 245 N ARG A 17 -2.807 -9.354 6.430 1.00 0.00 N ATOM 246 CA ARG A 17 -2.327 -10.520 7.160 1.00 0.00 C ATOM 247 C ARG A 17 -0.808 -10.642 7.067 1.00 0.00 C ATOM 248 O ARG A 17 -0.135 -9.755 6.544 1.00 0.00 O ATOM 249 CB ARG A 17 -2.984 -11.793 6.623 1.00 0.00 C ATOM 250 CG ARG A 17 -4.016 -11.530 5.538 1.00 0.00 C ATOM 251 CD ARG A 17 -5.431 -11.731 6.055 1.00 0.00 C ATOM 252 NE ARG A 17 -5.704 -13.129 6.374 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.178 -13.539 7.545 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.430 -12.659 8.503 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.401 -14.829 7.759 1.00 0.00 N ATOM 0 H ARG A 17 -2.653 -9.394 5.422 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.598 -10.392 8.208 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.211 -12.452 6.227 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.462 -12.322 7.448 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.904 -10.511 5.167 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.837 -12.197 4.695 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.582 -11.120 6.945 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.143 -11.384 5.306 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.520 -13.831 5.657 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.260 -11.666 8.341 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.794 -12.974 9.402 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.208 -15.509 7.023 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.765 -15.141 8.659 1.00 0.00 H new ATOM 269 N ASP A 18 -0.279 -11.746 7.582 1.00 0.00 N ATOM 270 CA ASP A 18 1.156 -11.991 7.562 1.00 0.00 C ATOM 271 C ASP A 18 1.652 -12.209 6.139 1.00 0.00 C ATOM 272 O ASP A 18 0.971 -12.823 5.316 1.00 0.00 O ATOM 273 CB ASP A 18 1.501 -13.204 8.426 1.00 0.00 C ATOM 274 CG ASP A 18 0.534 -13.386 9.579 1.00 0.00 C ATOM 275 OD1 ASP A 18 -0.035 -12.375 10.043 1.00 0.00 O ATOM 276 OD2 ASP A 18 0.346 -14.540 10.020 1.00 0.00 O ATOM 0 H ASP A 18 -0.826 -12.487 8.020 1.00 0.00 H new ATOM 0 HA ASP A 18 1.653 -11.111 7.969 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.497 -14.101 7.807 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.512 -13.092 8.818 1.00 0.00 H new ATOM 281 N LYS A 19 2.841 -11.699 5.858 1.00 0.00 N ATOM 282 CA LYS A 19 3.446 -11.828 4.537 1.00 0.00 C ATOM 283 C LYS A 19 3.601 -13.295 4.149 1.00 0.00 C ATOM 284 O LYS A 19 4.072 -13.611 3.056 1.00 0.00 O ATOM 285 CB LYS A 19 4.808 -11.134 4.507 1.00 0.00 C ATOM 286 CG LYS A 19 5.515 -11.123 5.853 1.00 0.00 C ATOM 287 CD LYS A 19 5.588 -12.517 6.458 1.00 0.00 C ATOM 288 CE LYS A 19 7.015 -12.889 6.827 1.00 0.00 C ATOM 289 NZ LYS A 19 7.063 -13.842 7.972 1.00 0.00 N ATOM 0 H LYS A 19 3.412 -11.188 6.531 1.00 0.00 H new ATOM 0 HA LYS A 19 2.785 -11.348 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.444 -11.632 3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.676 -10.107 4.167 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.522 -10.725 5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.988 -10.456 6.536 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.957 -12.563 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.193 -13.244 5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.509 -13.334 5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.571 -11.987 7.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.053 -14.070 8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.615 -13.408 8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.555 -14.714 7.720 1.00 0.00 H new ATOM 303 N SER A 20 3.206 -14.187 5.051 1.00 0.00 N ATOM 304 CA SER A 20 3.305 -15.620 4.800 1.00 0.00 C ATOM 305 C SER A 20 1.937 -16.287 4.894 1.00 0.00 C ATOM 306 O SER A 20 1.839 -17.513 4.973 1.00 0.00 O ATOM 307 CB SER A 20 4.270 -16.268 5.796 1.00 0.00 C ATOM 308 OG SER A 20 5.140 -17.178 5.145 1.00 0.00 O ATOM 0 H SER A 20 2.815 -13.943 5.961 1.00 0.00 H new ATOM 0 HA SER A 20 3.688 -15.759 3.789 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.854 -15.496 6.296 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.705 -16.790 6.568 1.00 0.00 H new ATOM 0 HG SER A 20 5.747 -17.577 5.802 1.00 0.00 H new ATOM 314 N GLU A 21 0.884 -15.477 4.888 1.00 0.00 N ATOM 315 CA GLU A 21 -0.468 -15.986 4.972 1.00 0.00 C ATOM 316 C GLU A 21 -0.786 -16.881 3.791 1.00 0.00 C ATOM 317 O GLU A 21 -0.260 -16.705 2.691 1.00 0.00 O ATOM 318 CB GLU A 21 -1.471 -14.836 5.036 1.00 0.00 C ATOM 319 CG GLU A 21 -2.717 -15.160 5.841 1.00 0.00 C ATOM 320 CD GLU A 21 -3.990 -14.982 5.038 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.993 -14.153 4.104 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.987 -15.671 5.346 1.00 0.00 O ATOM 0 H GLU A 21 0.948 -14.461 4.825 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.546 -16.576 5.885 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.984 -13.964 5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.764 -14.564 4.022 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.658 -16.188 6.198 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.754 -14.518 6.721 1.00 0.00 H new ATOM 329 N ARG A 22 -1.648 -17.845 4.042 1.00 0.00 N ATOM 330 CA ARG A 22 -2.061 -18.800 3.030 1.00 0.00 C ATOM 331 C ARG A 22 -3.381 -18.389 2.386 1.00 0.00 C ATOM 332 O ARG A 22 -3.776 -18.934 1.355 1.00 0.00 O ATOM 333 CB ARG A 22 -2.199 -20.179 3.664 1.00 0.00 C ATOM 334 CG ARG A 22 -0.978 -21.061 3.469 1.00 0.00 C ATOM 335 CD ARG A 22 -1.233 -22.147 2.438 1.00 0.00 C ATOM 336 NE ARG A 22 -0.631 -23.421 2.824 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.331 -24.466 3.253 1.00 0.00 C ATOM 338 NH1 ARG A 22 -2.650 -24.387 3.354 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.712 -25.591 3.582 1.00 0.00 N ATOM 0 H ARG A 22 -2.083 -17.990 4.953 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.302 -18.826 2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.386 -20.062 4.731 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.070 -20.679 3.241 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.133 -20.449 3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.703 -21.518 4.420 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.307 -22.278 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.831 -21.834 1.474 1.00 0.00 H new ATOM 0 HE ARG A 22 0.383 -23.514 2.761 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.130 -23.523 3.102 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.185 -25.190 3.683 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.303 -25.656 3.506 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.251 -26.392 3.911 1.00 0.00 H new ATOM 353 N ASN A 23 -4.061 -17.431 3.003 1.00 0.00 N ATOM 354 CA ASN A 23 -5.340 -16.952 2.490 1.00 0.00 C ATOM 355 C ASN A 23 -5.297 -15.454 2.216 1.00 0.00 C ATOM 356 O ASN A 23 -6.289 -14.750 2.409 1.00 0.00 O ATOM 357 CB ASN A 23 -6.459 -17.270 3.480 1.00 0.00 C ATOM 358 CG ASN A 23 -7.837 -17.092 2.873 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.977 -16.927 1.662 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.864 -17.126 3.713 1.00 0.00 N ATOM 0 H ASN A 23 -3.750 -16.970 3.858 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.538 -17.465 1.549 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.349 -18.296 3.830 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.363 -16.623 4.352 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.815 -17.013 3.361 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.703 -17.265 4.710 1.00 0.00 H new ATOM 367 N CYS A 24 -4.145 -14.970 1.764 1.00 0.00 N ATOM 368 CA CYS A 24 -3.980 -13.553 1.463 1.00 0.00 C ATOM 369 C CYS A 24 -3.985 -13.314 -0.043 1.00 0.00 C ATOM 370 O CYS A 24 -2.965 -13.486 -0.713 1.00 0.00 O ATOM 371 CB CYS A 24 -2.679 -13.028 2.071 1.00 0.00 C ATOM 372 SG CYS A 24 -2.815 -11.358 2.786 1.00 0.00 S ATOM 0 H CYS A 24 -3.313 -15.537 1.598 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.820 -13.014 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.348 -13.718 2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.907 -13.021 1.301 1.00 0.00 H new ATOM 377 N LYS A 25 -5.138 -12.916 -0.571 1.00 0.00 N ATOM 378 CA LYS A 25 -5.276 -12.653 -1.997 1.00 0.00 C ATOM 379 C LYS A 25 -4.525 -11.385 -2.391 1.00 0.00 C ATOM 380 O LYS A 25 -4.939 -10.275 -2.055 1.00 0.00 O ATOM 381 CB LYS A 25 -6.753 -12.523 -2.373 1.00 0.00 C ATOM 382 CG LYS A 25 -7.340 -13.791 -2.970 1.00 0.00 C ATOM 383 CD LYS A 25 -7.965 -14.673 -1.902 1.00 0.00 C ATOM 384 CE LYS A 25 -9.470 -14.480 -1.831 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.930 -13.364 -2.703 1.00 0.00 N ATOM 0 H LYS A 25 -5.991 -12.769 -0.031 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.843 -13.494 -2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.323 -12.251 -1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.868 -11.708 -3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.093 -13.529 -3.713 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.558 -14.345 -3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.741 -15.718 -2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.522 -14.443 -0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.968 -15.402 -2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.762 -14.279 -0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.913 -13.120 -2.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.322 -12.534 -2.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.877 -13.658 -3.699 1.00 0.00 H new ATOM 399 N PRO A 26 -3.404 -11.541 -3.111 1.00 0.00 N ATOM 400 CA PRO A 26 -2.583 -10.412 -3.557 1.00 0.00 C ATOM 401 C PRO A 26 -3.410 -9.314 -4.219 1.00 0.00 C ATOM 402 O PRO A 26 -3.759 -9.411 -5.395 1.00 0.00 O ATOM 403 CB PRO A 26 -1.632 -11.050 -4.568 1.00 0.00 C ATOM 404 CG PRO A 26 -1.516 -12.468 -4.134 1.00 0.00 C ATOM 405 CD PRO A 26 -2.852 -12.836 -3.546 1.00 0.00 C ATOM 0 HA PRO A 26 -2.079 -9.920 -2.725 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.025 -10.977 -5.582 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.661 -10.554 -4.566 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.270 -13.114 -4.976 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.721 -12.586 -3.398 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.495 -13.320 -4.281 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.746 -13.528 -2.711 1.00 0.00 H new ATOM 413 N MET A 27 -3.715 -8.270 -3.456 1.00 0.00 N ATOM 414 CA MET A 27 -4.496 -7.150 -3.968 1.00 0.00 C ATOM 415 C MET A 27 -3.592 -5.962 -4.279 1.00 0.00 C ATOM 416 O MET A 27 -2.833 -5.507 -3.424 1.00 0.00 O ATOM 417 CB MET A 27 -5.568 -6.743 -2.957 1.00 0.00 C ATOM 418 CG MET A 27 -6.966 -7.214 -3.330 1.00 0.00 C ATOM 419 SD MET A 27 -8.210 -5.926 -3.124 1.00 0.00 S ATOM 420 CE MET A 27 -9.104 -6.070 -4.669 1.00 0.00 C ATOM 0 H MET A 27 -3.433 -8.176 -2.480 1.00 0.00 H new ATOM 0 HA MET A 27 -4.983 -7.466 -4.890 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.306 -7.147 -1.979 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.573 -5.657 -2.862 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.967 -7.552 -4.366 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.232 -8.073 -2.714 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.909 -5.336 -4.693 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.424 -5.890 -5.501 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.524 -7.072 -4.754 1.00 0.00 H new ATOM 430 N ALA A 28 -3.678 -5.463 -5.508 1.00 0.00 N ATOM 431 CA ALA A 28 -2.868 -4.332 -5.931 1.00 0.00 C ATOM 432 C ALA A 28 -3.381 -3.031 -5.331 1.00 0.00 C ATOM 433 O ALA A 28 -4.433 -2.997 -4.694 1.00 0.00 O ATOM 434 CB ALA A 28 -2.845 -4.240 -7.450 1.00 0.00 C ATOM 0 H ALA A 28 -4.302 -5.827 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.852 -4.491 -5.569 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.235 -3.389 -7.754 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.422 -5.156 -7.864 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.861 -4.109 -7.822 1.00 0.00 H new ATOM 440 N TRP A 29 -2.630 -1.959 -5.548 1.00 0.00 N ATOM 441 CA TRP A 29 -2.995 -0.648 -5.042 1.00 0.00 C ATOM 442 C TRP A 29 -3.640 -0.747 -3.665 1.00 0.00 C ATOM 443 O TRP A 29 -4.844 -0.542 -3.513 1.00 0.00 O ATOM 444 CB TRP A 29 -3.939 0.041 -6.023 1.00 0.00 C ATOM 445 CG TRP A 29 -3.647 -0.290 -7.453 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.522 -0.785 -8.377 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.390 -0.151 -8.125 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.885 -0.961 -9.582 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.576 -0.579 -9.452 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.124 0.295 -7.732 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.545 -0.575 -10.387 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.101 0.299 -8.662 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.317 -0.133 -9.976 1.00 0.00 C ATOM 0 H TRP A 29 -1.757 -1.976 -6.076 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.086 -0.054 -4.941 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.965 -0.246 -5.793 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.871 1.120 -5.885 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.562 -1.006 -8.189 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.317 -1.318 -10.434 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -0.949 0.630 -6.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.708 -0.909 -11.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.881 0.641 -8.370 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.502 -0.117 -10.680 1.00 0.00 H new ATOM 464 N THR A 30 -2.826 -1.059 -2.663 1.00 0.00 N ATOM 465 CA THR A 30 -3.307 -1.184 -1.292 1.00 0.00 C ATOM 466 C THR A 30 -2.215 -0.808 -0.297 1.00 0.00 C ATOM 467 O THR A 30 -1.026 -0.972 -0.573 1.00 0.00 O ATOM 468 CB THR A 30 -3.784 -2.611 -1.022 1.00 0.00 C ATOM 469 OG1 THR A 30 -2.806 -3.333 -0.297 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.091 -3.391 -2.281 1.00 0.00 C ATOM 0 H THR A 30 -1.827 -1.231 -2.775 1.00 0.00 H new ATOM 0 HA THR A 30 -4.145 -0.498 -1.166 1.00 0.00 H new ATOM 0 HB THR A 30 -4.706 -2.505 -0.450 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.198 -3.779 -0.923 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.424 -4.394 -2.015 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.877 -2.884 -2.840 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.193 -3.457 -2.896 1.00 0.00 H new ATOM 478 N TYR A 31 -2.623 -0.305 0.862 1.00 0.00 N ATOM 479 CA TYR A 31 -1.676 0.091 1.900 1.00 0.00 C ATOM 480 C TYR A 31 -2.063 -0.508 3.247 1.00 0.00 C ATOM 481 O TYR A 31 -3.175 -0.301 3.732 1.00 0.00 O ATOM 482 CB TYR A 31 -1.609 1.616 2.005 1.00 0.00 C ATOM 483 CG TYR A 31 -0.422 2.117 2.798 1.00 0.00 C ATOM 484 CD1 TYR A 31 0.875 1.896 2.352 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.597 2.809 3.989 1.00 0.00 C ATOM 486 CE1 TYR A 31 1.963 2.351 3.074 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.485 3.268 4.715 1.00 0.00 C ATOM 488 CZ TYR A 31 1.763 3.035 4.251 1.00 0.00 C ATOM 489 OH TYR A 31 2.845 3.490 4.972 1.00 0.00 O ATOM 0 H TYR A 31 -3.603 -0.161 1.108 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.693 -0.290 1.624 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.570 2.040 1.001 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.525 1.980 2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.036 1.361 1.428 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.597 2.992 4.354 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.966 2.170 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.331 3.805 5.639 1.00 0.00 H new ATOM 0 HH TYR A 31 2.531 3.953 5.776 1.00 0.00 H new ATOM 499 N CYS A 32 -1.136 -1.248 3.847 1.00 0.00 N ATOM 500 CA CYS A 32 -1.377 -1.877 5.136 1.00 0.00 C ATOM 501 C CYS A 32 -0.747 -1.060 6.261 1.00 0.00 C ATOM 502 O CYS A 32 -0.019 -0.101 6.009 1.00 0.00 O ATOM 503 CB CYS A 32 -0.804 -3.294 5.138 1.00 0.00 C ATOM 504 SG CYS A 32 -1.941 -4.563 4.486 1.00 0.00 S ATOM 0 H CYS A 32 -0.210 -1.426 3.458 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.453 -1.923 5.303 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.111 -3.304 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.527 -3.560 6.158 1.00 0.00 H new ATOM 509 N GLU A 33 -1.032 -1.446 7.500 1.00 0.00 N ATOM 510 CA GLU A 33 -0.492 -0.745 8.660 1.00 0.00 C ATOM 511 C GLU A 33 0.974 -1.108 8.879 1.00 0.00 C ATOM 512 O GLU A 33 1.791 -0.250 9.212 1.00 0.00 O ATOM 513 CB GLU A 33 -1.305 -1.082 9.912 1.00 0.00 C ATOM 514 CG GLU A 33 -0.578 -0.773 11.210 1.00 0.00 C ATOM 515 CD GLU A 33 -0.864 -1.789 12.299 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.045 -1.936 12.680 1.00 0.00 O ATOM 517 OE2 GLU A 33 0.093 -2.440 12.768 1.00 0.00 O ATOM 0 H GLU A 33 -1.632 -2.239 7.727 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.560 0.326 8.470 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.241 -0.525 9.888 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.564 -2.141 9.893 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.495 -0.741 11.022 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.870 0.218 11.558 1.00 0.00 H new ATOM 524 N ASN A 34 1.298 -2.383 8.692 1.00 0.00 N ATOM 525 CA ASN A 34 2.665 -2.858 8.870 1.00 0.00 C ATOM 526 C ASN A 34 3.347 -3.072 7.523 1.00 0.00 C ATOM 527 O ASN A 34 2.799 -3.725 6.635 1.00 0.00 O ATOM 528 CB ASN A 34 2.673 -4.162 9.670 1.00 0.00 C ATOM 529 CG ASN A 34 3.979 -4.382 10.408 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.954 -4.869 9.835 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.005 -4.020 11.685 1.00 0.00 N ATOM 0 H ASN A 34 0.633 -3.106 8.417 1.00 0.00 H new ATOM 0 HA ASN A 34 3.218 -2.097 9.420 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.852 -4.150 10.387 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.495 -4.999 8.995 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.857 -4.141 12.232 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.173 -3.620 12.119 1.00 0.00 H new ATOM 538 N ARG A 35 4.545 -2.516 7.375 1.00 0.00 N ATOM 539 CA ARG A 35 5.301 -2.648 6.137 1.00 0.00 C ATOM 540 C ARG A 35 5.740 -4.092 5.918 1.00 0.00 C ATOM 541 O ARG A 35 6.621 -4.368 5.103 1.00 0.00 O ATOM 542 CB ARG A 35 6.522 -1.729 6.161 1.00 0.00 C ATOM 543 CG ARG A 35 6.521 -0.690 5.054 1.00 0.00 C ATOM 544 CD ARG A 35 6.619 -1.337 3.682 1.00 0.00 C ATOM 545 NE ARG A 35 5.307 -1.518 3.066 1.00 0.00 N ATOM 546 CZ ARG A 35 5.097 -1.470 1.755 1.00 0.00 C ATOM 547 NH1 ARG A 35 6.107 -1.247 0.926 1.00 0.00 N ATOM 548 NH2 ARG A 35 3.874 -1.644 1.272 1.00 0.00 N ATOM 0 H ARG A 35 5.013 -1.969 8.098 1.00 0.00 H new ATOM 0 HA ARG A 35 4.652 -2.356 5.311 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.566 -1.221 7.125 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.424 -2.335 6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.609 -0.095 5.113 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.358 -0.006 5.195 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.241 -0.720 3.034 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.114 -2.304 3.772 1.00 0.00 H new ATOM 0 HE ARG A 35 4.508 -1.691 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.049 -1.112 1.294 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.943 -1.211 -0.080 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.094 -1.815 1.907 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.713 -1.607 0.265 1.00 0.00 H new ATOM 562 N ASN A 36 5.116 -5.008 6.648 1.00 0.00 N ATOM 563 CA ASN A 36 5.433 -6.424 6.538 1.00 0.00 C ATOM 564 C ASN A 36 4.158 -7.238 6.358 1.00 0.00 C ATOM 565 O ASN A 36 4.196 -8.463 6.247 1.00 0.00 O ATOM 566 CB ASN A 36 6.185 -6.901 7.780 1.00 0.00 C ATOM 567 CG ASN A 36 7.132 -8.047 7.484 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.941 -8.435 8.326 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.034 -8.598 6.279 1.00 0.00 N ATOM 0 H ASN A 36 4.384 -4.793 7.325 1.00 0.00 H new ATOM 0 HA ASN A 36 6.071 -6.567 5.666 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.749 -6.068 8.201 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.466 -7.215 8.537 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.644 -9.374 6.022 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.349 -8.245 5.611 1.00 0.00 H new ATOM 576 N GLN A 37 3.031 -6.538 6.334 1.00 0.00 N ATOM 577 CA GLN A 37 1.732 -7.177 6.172 1.00 0.00 C ATOM 578 C GLN A 37 1.222 -7.010 4.744 1.00 0.00 C ATOM 579 O GLN A 37 1.437 -5.973 4.115 1.00 0.00 O ATOM 580 CB GLN A 37 0.732 -6.578 7.161 1.00 0.00 C ATOM 581 CG GLN A 37 -0.101 -7.618 7.892 1.00 0.00 C ATOM 582 CD GLN A 37 -1.178 -6.996 8.759 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.454 -5.798 8.666 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.793 -7.807 9.612 1.00 0.00 N ATOM 0 H GLN A 37 2.991 -5.523 6.425 1.00 0.00 H new ATOM 0 HA GLN A 37 1.842 -8.243 6.374 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.273 -5.979 7.893 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.065 -5.902 6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.565 -8.284 7.164 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.552 -8.230 8.514 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.533 -8.792 9.656 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.525 -7.445 10.223 1.00 0.00 H new ATOM 593 N LYS A 38 0.550 -8.037 4.237 1.00 0.00 N ATOM 594 CA LYS A 38 0.012 -8.004 2.882 1.00 0.00 C ATOM 595 C LYS A 38 -1.487 -7.729 2.895 1.00 0.00 C ATOM 596 O LYS A 38 -2.167 -7.991 3.887 1.00 0.00 O ATOM 597 CB LYS A 38 0.294 -9.331 2.179 1.00 0.00 C ATOM 598 CG LYS A 38 1.389 -10.149 2.843 1.00 0.00 C ATOM 599 CD LYS A 38 2.099 -11.045 1.843 1.00 0.00 C ATOM 600 CE LYS A 38 1.293 -12.301 1.550 1.00 0.00 C ATOM 601 NZ LYS A 38 2.005 -13.211 0.612 1.00 0.00 N ATOM 0 H LYS A 38 0.365 -8.903 4.744 1.00 0.00 H new ATOM 0 HA LYS A 38 0.501 -7.196 2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.623 -9.920 2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.576 -9.132 1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.111 -9.480 3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.958 -10.758 3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.268 -10.496 0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.078 -11.322 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.090 -12.828 2.482 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.329 -12.023 1.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.355 -13.957 0.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.341 -12.669 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.817 -13.643 1.097 1.00 0.00 H new ATOM 615 N CYS A 39 -1.998 -7.200 1.788 1.00 0.00 N ATOM 616 CA CYS A 39 -3.419 -6.893 1.673 1.00 0.00 C ATOM 617 C CYS A 39 -4.114 -7.871 0.738 1.00 0.00 C ATOM 618 O CYS A 39 -3.991 -7.777 -0.484 1.00 0.00 O ATOM 619 CB CYS A 39 -3.621 -5.466 1.171 1.00 0.00 C ATOM 620 SG CYS A 39 -5.360 -5.029 0.850 1.00 0.00 S ATOM 0 H CYS A 39 -1.449 -6.975 0.958 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.861 -6.987 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.213 -4.773 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.048 -5.331 0.253 1.00 0.00 H new ATOM 625 N CYS A 40 -4.843 -8.804 1.324 1.00 0.00 N ATOM 626 CA CYS A 40 -5.565 -9.809 0.564 1.00 0.00 C ATOM 627 C CYS A 40 -7.039 -9.439 0.439 1.00 0.00 C ATOM 628 O CYS A 40 -7.655 -8.970 1.396 1.00 0.00 O ATOM 629 CB CYS A 40 -5.425 -11.164 1.250 1.00 0.00 C ATOM 630 SG CYS A 40 -4.815 -11.069 2.964 1.00 0.00 S ATOM 0 H CYS A 40 -4.951 -8.887 2.335 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.140 -9.861 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.394 -11.663 1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.745 -11.786 0.667 1.00 0.00 H new ATOM 635 N GLU A 41 -7.601 -9.654 -0.747 1.00 0.00 N ATOM 636 CA GLU A 41 -9.004 -9.344 -0.990 1.00 0.00 C ATOM 637 C GLU A 41 -9.806 -9.399 0.306 1.00 0.00 C ATOM 638 O GLU A 41 -10.473 -8.433 0.676 1.00 0.00 O ATOM 639 CB GLU A 41 -9.594 -10.318 -2.011 1.00 0.00 C ATOM 640 CG GLU A 41 -10.648 -9.693 -2.907 1.00 0.00 C ATOM 641 CD GLU A 41 -11.957 -9.443 -2.181 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.983 -8.568 -1.290 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.952 -10.123 -2.502 1.00 0.00 O ATOM 0 H GLU A 41 -7.107 -10.040 -1.552 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.062 -8.331 -1.389 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.789 -10.713 -2.631 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.033 -11.164 -1.482 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -10.270 -8.750 -3.303 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.829 -10.347 -3.760 1.00 0.00 H new ATOM 650 N TYR A 42 -9.736 -10.535 0.990 1.00 0.00 N ATOM 651 CA TYR A 42 -10.454 -10.719 2.245 1.00 0.00 C ATOM 652 C TYR A 42 -9.583 -11.436 3.272 1.00 0.00 C ATOM 653 O TYR A 42 -8.419 -11.746 2.944 1.00 0.00 O ATOM 654 CB TYR A 42 -11.742 -11.514 2.009 1.00 0.00 C ATOM 655 CG TYR A 42 -12.061 -12.491 3.119 1.00 0.00 C ATOM 656 CD1 TYR A 42 -12.640 -12.059 4.305 1.00 0.00 C ATOM 657 CD2 TYR A 42 -11.784 -13.845 2.979 1.00 0.00 C ATOM 658 CE1 TYR A 42 -12.934 -12.951 5.322 1.00 0.00 C ATOM 659 CE2 TYR A 42 -12.076 -14.741 3.989 1.00 0.00 C ATOM 660 CZ TYR A 42 -12.650 -14.289 5.159 1.00 0.00 C ATOM 661 OH TYR A 42 -12.941 -15.177 6.167 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.073 -11.681 4.394 1.00 0.00 O ATOM 0 H TYR A 42 -9.188 -11.344 0.696 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.708 -9.734 2.636 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.574 -10.818 1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.656 -12.060 1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.864 -11.011 4.436 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.333 -14.203 2.065 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.384 -12.600 6.239 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.856 -15.791 3.863 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.680 -16.081 5.892 1.00 0.00 H new