USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=9 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 23 ASN : amide:sc= 0.16 K(o=0.38,f=-0.65) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 167:sc= 0.22 (180deg=0) USER MOD Set 2.1: A 7 GLN :FLIP amide:sc= -1.61 F(o=-4.8,f=-3.3) USER MOD Set 2.2: A 12 HIS :FLIP no HD1:sc= -1.65 X(o=-3.3,f=-3.3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 7:sc= 1.09 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 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -80:sc= -0.256 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0464 X(o=-0.046,f=0) USER MOD Single : A 36 ASN : amide:sc= -0.29 X(o=-0.29,f=-0.044) USER MOD Single : A 37 GLN : amide:sc= -0.243 K(o=-0.24,f=-2.3!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.0424 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -5.526 5.548 -4.911 1.00 0.00 N ATOM 112 CA GLN A 7 -6.553 5.527 -3.878 1.00 0.00 C ATOM 113 C GLN A 7 -6.069 4.771 -2.644 1.00 0.00 C ATOM 114 O GLN A 7 -4.918 4.337 -2.584 1.00 0.00 O ATOM 115 CB GLN A 7 -7.833 4.883 -4.417 1.00 0.00 C ATOM 116 CG GLN A 7 -8.734 5.854 -5.162 1.00 0.00 C ATOM 117 CD GLN A 7 -10.178 5.393 -5.206 1.00 0.00 C ATOM 118 OE1 GLN A 7 -10.688 5.159 -6.409 1.00 0.00 O flip ATOM 119 NE2 GLN A 7 -10.827 5.249 -4.169 1.00 0.00 N flip ATOM 0 HA GLN A 7 -6.765 6.556 -3.590 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.565 4.064 -5.084 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.389 4.448 -3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.683 6.832 -4.683 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.365 5.978 -6.180 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.394 5.441 -3.266 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.797 4.938 -4.214 1.00 0.00 H new ATOM 128 N ALA A 8 -6.952 4.618 -1.663 1.00 0.00 N ATOM 129 CA ALA A 8 -6.611 3.915 -0.431 1.00 0.00 C ATOM 130 C ALA A 8 -7.147 2.486 -0.448 1.00 0.00 C ATOM 131 O ALA A 8 -8.268 2.239 -0.892 1.00 0.00 O ATOM 132 CB ALA A 8 -7.153 4.669 0.774 1.00 0.00 C ATOM 0 H ALA A 8 -7.908 4.971 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.525 3.867 -0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.891 4.133 1.686 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.719 5.669 0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.238 4.746 0.697 1.00 0.00 H new ATOM 138 N CYS A 9 -6.339 1.551 0.041 1.00 0.00 N ATOM 139 CA CYS A 9 -6.731 0.146 0.083 1.00 0.00 C ATOM 140 C CYS A 9 -8.013 -0.039 0.886 1.00 0.00 C ATOM 141 O CYS A 9 -8.797 -0.949 0.623 1.00 0.00 O ATOM 142 CB CYS A 9 -5.613 -0.698 0.693 1.00 0.00 C ATOM 143 SG CYS A 9 -5.780 -2.486 0.383 1.00 0.00 S ATOM 0 H CYS A 9 -5.409 1.740 0.414 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.912 -0.183 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.657 -0.358 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.589 -0.527 1.769 1.00 0.00 H new ATOM 148 N TRP A 10 -8.219 0.833 1.866 1.00 0.00 N ATOM 149 CA TRP A 10 -9.411 0.766 2.708 1.00 0.00 C ATOM 150 C TRP A 10 -10.542 1.586 2.096 1.00 0.00 C ATOM 151 O TRP A 10 -11.704 1.177 2.117 1.00 0.00 O ATOM 152 CB TRP A 10 -9.122 1.265 4.133 1.00 0.00 C ATOM 153 CG TRP A 10 -7.798 1.944 4.296 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.558 1.371 4.293 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.596 3.337 4.488 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.597 2.339 4.471 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.213 3.557 4.593 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.464 4.415 4.578 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.678 4.829 4.787 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.940 5.679 4.770 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.556 5.877 4.872 1.00 0.00 C ATOM 0 H TRP A 10 -7.579 1.593 2.098 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.713 -0.280 2.766 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.910 1.957 4.429 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.168 0.418 4.817 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.362 0.316 4.169 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.591 2.177 4.506 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.531 4.269 4.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.612 4.983 4.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.606 6.526 4.842 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.174 6.876 5.021 1.00 0.00 H new ATOM 172 N SER A 11 -10.194 2.748 1.552 1.00 0.00 N ATOM 173 CA SER A 11 -11.176 3.630 0.932 1.00 0.00 C ATOM 174 C SER A 11 -11.915 2.918 -0.198 1.00 0.00 C ATOM 175 O SER A 11 -13.065 3.238 -0.499 1.00 0.00 O ATOM 176 CB SER A 11 -10.493 4.889 0.396 1.00 0.00 C ATOM 177 OG SER A 11 -11.433 5.760 -0.210 1.00 0.00 O ATOM 0 H SER A 11 -9.237 3.101 1.528 1.00 0.00 H new ATOM 0 HA SER A 11 -11.903 3.914 1.693 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.986 5.406 1.210 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.729 4.611 -0.330 1.00 0.00 H new ATOM 0 HG SER A 11 -10.972 6.558 -0.543 1.00 0.00 H new ATOM 183 N HIS A 12 -11.246 1.952 -0.822 1.00 0.00 N ATOM 184 CA HIS A 12 -11.839 1.195 -1.920 1.00 0.00 C ATOM 185 C HIS A 12 -12.357 -0.162 -1.443 1.00 0.00 C ATOM 186 O HIS A 12 -12.652 -1.040 -2.255 1.00 0.00 O ATOM 187 CB HIS A 12 -10.814 1.000 -3.040 1.00 0.00 C ATOM 188 CG HIS A 12 -11.268 1.530 -4.365 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.646 2.339 -5.256 1.00 0.00 N flip ATOM 190 CD2 HIS A 12 -12.501 1.240 -4.910 1.00 0.00 C flip ATOM 191 CE1 HIS A 12 -11.506 2.519 -6.311 1.00 0.00 C flip ATOM 192 NE2 HIS A 12 -12.617 1.846 -6.079 1.00 0.00 N flip ATOM 0 H HIS A 12 -10.293 1.675 -0.586 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.686 1.765 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.883 1.494 -2.760 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.594 -0.063 -3.139 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -13.254 0.615 -4.453 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.306 3.115 -7.189 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.427 1.801 -6.697 1.00 0.00 H new ATOM 201 N SER A 13 -12.468 -0.329 -0.127 1.00 0.00 N ATOM 202 CA SER A 13 -12.953 -1.579 0.450 1.00 0.00 C ATOM 203 C SER A 13 -12.161 -2.775 -0.076 1.00 0.00 C ATOM 204 O SER A 13 -12.671 -3.574 -0.861 1.00 0.00 O ATOM 205 CB SER A 13 -14.441 -1.761 0.143 1.00 0.00 C ATOM 206 OG SER A 13 -14.645 -2.109 -1.216 1.00 0.00 O ATOM 0 H SER A 13 -12.228 0.386 0.559 1.00 0.00 H new ATOM 0 HA SER A 13 -12.813 -1.527 1.530 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.855 -2.537 0.786 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.977 -0.839 0.370 1.00 0.00 H new ATOM 0 HG SER A 13 -13.779 -2.270 -1.646 1.00 0.00 H new ATOM 212 N GLY A 14 -10.913 -2.892 0.365 1.00 0.00 N ATOM 213 CA GLY A 14 -10.073 -3.992 -0.067 1.00 0.00 C ATOM 214 C GLY A 14 -9.410 -4.702 1.096 1.00 0.00 C ATOM 215 O GLY A 14 -9.811 -4.528 2.247 1.00 0.00 O ATOM 0 H GLY A 14 -10.468 -2.243 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.674 -4.706 -0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.307 -3.616 -0.745 1.00 0.00 H new ATOM 219 N VAL A 15 -8.394 -5.503 0.796 1.00 0.00 N ATOM 220 CA VAL A 15 -7.674 -6.243 1.826 1.00 0.00 C ATOM 221 C VAL A 15 -6.178 -6.253 1.531 1.00 0.00 C ATOM 222 O VAL A 15 -5.753 -5.885 0.437 1.00 0.00 O ATOM 223 CB VAL A 15 -8.177 -7.698 1.934 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.819 -8.290 3.288 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.679 -7.770 1.698 1.00 0.00 C ATOM 0 H VAL A 15 -8.050 -5.657 -0.152 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.859 -5.738 2.774 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.683 -8.286 1.161 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.182 -9.316 3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.736 -8.281 3.414 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.281 -7.698 4.078 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.011 -8.805 1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.194 -7.164 2.444 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.909 -7.392 0.702 1.00 0.00 H new ATOM 235 N CYS A 16 -5.381 -6.681 2.504 1.00 0.00 N ATOM 236 CA CYS A 16 -3.937 -6.742 2.326 1.00 0.00 C ATOM 237 C CYS A 16 -3.395 -8.095 2.767 1.00 0.00 C ATOM 238 O CYS A 16 -3.466 -8.457 3.941 1.00 0.00 O ATOM 239 CB CYS A 16 -3.247 -5.616 3.094 1.00 0.00 C ATOM 240 SG CYS A 16 -2.175 -4.571 2.054 1.00 0.00 S ATOM 0 H CYS A 16 -5.709 -6.989 3.419 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.723 -6.615 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.006 -4.990 3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.650 -6.048 3.897 1.00 0.00 H new ATOM 245 N ARG A 17 -2.856 -8.835 1.808 1.00 0.00 N ATOM 246 CA ARG A 17 -2.300 -10.157 2.080 1.00 0.00 C ATOM 247 C ARG A 17 -0.797 -10.178 1.824 1.00 0.00 C ATOM 248 O ARG A 17 -0.222 -9.195 1.359 1.00 0.00 O ATOM 249 CB ARG A 17 -2.988 -11.215 1.213 1.00 0.00 C ATOM 250 CG ARG A 17 -4.485 -10.995 1.051 1.00 0.00 C ATOM 251 CD ARG A 17 -5.267 -12.288 1.233 1.00 0.00 C ATOM 252 NE ARG A 17 -6.157 -12.231 2.390 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.198 -13.042 2.566 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.486 -13.970 1.662 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.955 -12.923 3.648 1.00 0.00 N ATOM 0 H ARG A 17 -2.791 -8.543 0.833 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.477 -10.386 3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.522 -11.223 0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.820 -12.198 1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.825 -10.258 1.779 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.687 -10.583 0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.852 -12.487 0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.571 -13.119 1.351 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.970 -11.528 3.105 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.908 -14.065 0.827 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.285 -14.588 1.803 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.740 -12.210 4.345 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.753 -13.544 3.783 1.00 0.00 H new ATOM 269 N ASP A 18 -0.167 -11.308 2.129 1.00 0.00 N ATOM 270 CA ASP A 18 1.261 -11.460 1.932 1.00 0.00 C ATOM 271 C ASP A 18 1.620 -11.304 0.464 1.00 0.00 C ATOM 272 O ASP A 18 0.811 -11.579 -0.422 1.00 0.00 O ATOM 273 CB ASP A 18 1.728 -12.824 2.442 1.00 0.00 C ATOM 274 CG ASP A 18 0.901 -13.965 1.879 1.00 0.00 C ATOM 275 OD1 ASP A 18 -0.316 -14.008 2.156 1.00 0.00 O ATOM 276 OD2 ASP A 18 1.472 -14.815 1.164 1.00 0.00 O ATOM 0 H ASP A 18 -0.629 -12.131 2.515 1.00 0.00 H new ATOM 0 HA ASP A 18 1.767 -10.679 2.499 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.774 -12.970 2.174 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.672 -12.841 3.530 1.00 0.00 H new ATOM 281 N LYS A 19 2.840 -10.860 0.218 1.00 0.00 N ATOM 282 CA LYS A 19 3.326 -10.662 -1.143 1.00 0.00 C ATOM 283 C LYS A 19 3.874 -11.960 -1.736 1.00 0.00 C ATOM 284 O LYS A 19 4.435 -11.960 -2.831 1.00 0.00 O ATOM 285 CB LYS A 19 4.405 -9.578 -1.167 1.00 0.00 C ATOM 286 CG LYS A 19 5.615 -9.900 -0.304 1.00 0.00 C ATOM 287 CD LYS A 19 6.724 -10.544 -1.119 1.00 0.00 C ATOM 288 CE LYS A 19 7.528 -9.505 -1.885 1.00 0.00 C ATOM 289 NZ LYS A 19 8.797 -10.069 -2.419 1.00 0.00 N ATOM 0 H LYS A 19 3.518 -10.628 0.944 1.00 0.00 H new ATOM 0 HA LYS A 19 2.482 -10.343 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.733 -9.427 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.970 -8.637 -0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.986 -8.986 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.320 -10.570 0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.386 -11.102 -0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.294 -11.261 -1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.928 -9.117 -2.708 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.752 -8.664 -1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.316 -9.330 -2.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.381 -10.417 -1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.583 -10.856 -3.065 1.00 0.00 H new ATOM 303 N SER A 20 3.708 -13.065 -1.011 1.00 0.00 N ATOM 304 CA SER A 20 4.189 -14.361 -1.476 1.00 0.00 C ATOM 305 C SER A 20 3.042 -15.364 -1.604 1.00 0.00 C ATOM 306 O SER A 20 3.271 -16.570 -1.690 1.00 0.00 O ATOM 307 CB SER A 20 5.250 -14.903 -0.517 1.00 0.00 C ATOM 308 OG SER A 20 6.400 -15.340 -1.222 1.00 0.00 O ATOM 0 H SER A 20 3.245 -13.087 -0.102 1.00 0.00 H new ATOM 0 HA SER A 20 4.631 -14.222 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.530 -14.128 0.196 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.836 -15.731 0.058 1.00 0.00 H new ATOM 0 HG SER A 20 7.064 -15.680 -0.586 1.00 0.00 H new ATOM 314 N GLU A 21 1.811 -14.860 -1.620 1.00 0.00 N ATOM 315 CA GLU A 21 0.644 -15.710 -1.741 1.00 0.00 C ATOM 316 C GLU A 21 0.330 -15.990 -3.199 1.00 0.00 C ATOM 317 O GLU A 21 0.683 -15.218 -4.092 1.00 0.00 O ATOM 318 CB GLU A 21 -0.562 -15.064 -1.063 1.00 0.00 C ATOM 319 CG GLU A 21 -1.357 -16.022 -0.194 1.00 0.00 C ATOM 320 CD GLU A 21 -2.800 -16.160 -0.642 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.345 -15.181 -1.196 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.384 -17.244 -0.438 1.00 0.00 O ATOM 0 H GLU A 21 1.602 -13.864 -1.550 1.00 0.00 H new ATOM 0 HA GLU A 21 0.863 -16.655 -1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.220 -14.230 -0.450 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.219 -14.650 -1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.880 -17.002 -0.211 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.333 -15.674 0.839 1.00 0.00 H new ATOM 329 N ARG A 22 -0.327 -17.106 -3.417 1.00 0.00 N ATOM 330 CA ARG A 22 -0.706 -17.540 -4.749 1.00 0.00 C ATOM 331 C ARG A 22 -2.200 -17.350 -4.997 1.00 0.00 C ATOM 332 O ARG A 22 -2.662 -17.421 -6.136 1.00 0.00 O ATOM 333 CB ARG A 22 -0.328 -19.007 -4.921 1.00 0.00 C ATOM 334 CG ARG A 22 0.957 -19.213 -5.700 1.00 0.00 C ATOM 335 CD ARG A 22 0.728 -20.038 -6.957 1.00 0.00 C ATOM 336 NE ARG A 22 -0.104 -19.334 -7.930 1.00 0.00 N ATOM 337 CZ ARG A 22 0.350 -18.378 -8.738 1.00 0.00 C ATOM 338 NH1 ARG A 22 1.626 -18.014 -8.696 1.00 0.00 N ATOM 339 NH2 ARG A 22 -0.474 -17.786 -9.592 1.00 0.00 N ATOM 0 H ARG A 22 -0.616 -17.743 -2.675 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.173 -16.929 -5.478 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.225 -19.465 -3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.140 -19.526 -5.431 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.377 -18.244 -5.972 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.691 -19.712 -5.066 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.689 -20.282 -7.411 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.253 -20.982 -6.690 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.089 -19.590 -7.994 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.264 -18.467 -8.042 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.968 -17.281 -9.317 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.455 -18.063 -9.630 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.127 -17.054 -10.211 1.00 0.00 H new ATOM 353 N ASN A 23 -2.952 -17.116 -3.927 1.00 0.00 N ATOM 354 CA ASN A 23 -4.394 -16.924 -4.035 1.00 0.00 C ATOM 355 C ASN A 23 -4.781 -15.486 -3.707 1.00 0.00 C ATOM 356 O ASN A 23 -5.364 -15.212 -2.657 1.00 0.00 O ATOM 357 CB ASN A 23 -5.128 -17.888 -3.100 1.00 0.00 C ATOM 358 CG ASN A 23 -6.634 -17.810 -3.255 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.149 -17.654 -4.363 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.350 -17.915 -2.142 1.00 0.00 N ATOM 0 H ASN A 23 -2.588 -17.055 -2.976 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.686 -17.132 -5.064 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.797 -18.907 -3.301 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.860 -17.663 -2.068 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.368 -17.867 -2.184 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.882 -18.043 -1.245 1.00 0.00 H new ATOM 367 N CYS A 24 -4.453 -14.570 -4.612 1.00 0.00 N ATOM 368 CA CYS A 24 -4.769 -13.159 -4.416 1.00 0.00 C ATOM 369 C CYS A 24 -4.993 -12.456 -5.752 1.00 0.00 C ATOM 370 O CYS A 24 -4.343 -12.772 -6.749 1.00 0.00 O ATOM 371 CB CYS A 24 -3.642 -12.467 -3.647 1.00 0.00 C ATOM 372 SG CYS A 24 -4.210 -11.151 -2.522 1.00 0.00 S ATOM 0 H CYS A 24 -3.970 -14.778 -5.486 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.690 -13.097 -3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.098 -13.214 -3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.937 -12.041 -4.361 1.00 0.00 H new ATOM 377 N LYS A 25 -5.914 -11.497 -5.761 1.00 0.00 N ATOM 378 CA LYS A 25 -6.222 -10.740 -6.968 1.00 0.00 C ATOM 379 C LYS A 25 -5.747 -9.293 -6.834 1.00 0.00 C ATOM 380 O LYS A 25 -6.487 -8.432 -6.358 1.00 0.00 O ATOM 381 CB LYS A 25 -7.726 -10.771 -7.246 1.00 0.00 C ATOM 382 CG LYS A 25 -8.201 -12.066 -7.885 1.00 0.00 C ATOM 383 CD LYS A 25 -8.786 -13.018 -6.850 1.00 0.00 C ATOM 384 CE LYS A 25 -7.936 -14.270 -6.700 1.00 0.00 C ATOM 385 NZ LYS A 25 -8.037 -14.849 -5.332 1.00 0.00 N ATOM 0 H LYS A 25 -6.461 -11.226 -4.944 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.697 -11.203 -7.803 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.263 -10.619 -6.310 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.983 -9.938 -7.900 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.952 -11.845 -8.643 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.367 -12.549 -8.394 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.860 -12.510 -5.888 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.798 -13.297 -7.142 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.251 -15.013 -7.433 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.895 -14.030 -6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.630 -15.806 -5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.516 -14.249 -4.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.036 -14.897 -5.048 1.00 0.00 H new ATOM 399 N PRO A 26 -4.499 -9.010 -7.249 1.00 0.00 N ATOM 400 CA PRO A 26 -3.925 -7.663 -7.170 1.00 0.00 C ATOM 401 C PRO A 26 -4.872 -6.585 -7.686 1.00 0.00 C ATOM 402 O PRO A 26 -5.430 -6.704 -8.778 1.00 0.00 O ATOM 403 CB PRO A 26 -2.688 -7.759 -8.062 1.00 0.00 C ATOM 404 CG PRO A 26 -2.278 -9.188 -7.982 1.00 0.00 C ATOM 405 CD PRO A 26 -3.548 -9.981 -7.825 1.00 0.00 C ATOM 0 HA PRO A 26 -3.711 -7.374 -6.141 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.915 -7.469 -9.088 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.895 -7.099 -7.712 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.739 -9.489 -8.880 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.608 -9.354 -7.138 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.900 -10.367 -8.782 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.405 -10.839 -7.168 1.00 0.00 H new ATOM 413 N MET A 27 -5.045 -5.531 -6.894 1.00 0.00 N ATOM 414 CA MET A 27 -5.919 -4.426 -7.267 1.00 0.00 C ATOM 415 C MET A 27 -5.126 -3.126 -7.379 1.00 0.00 C ATOM 416 O MET A 27 -4.758 -2.524 -6.371 1.00 0.00 O ATOM 417 CB MET A 27 -7.043 -4.269 -6.239 1.00 0.00 C ATOM 418 CG MET A 27 -8.399 -4.733 -6.746 1.00 0.00 C ATOM 419 SD MET A 27 -9.134 -3.580 -7.920 1.00 0.00 S ATOM 420 CE MET A 27 -10.047 -2.506 -6.814 1.00 0.00 C ATOM 0 H MET A 27 -4.590 -5.420 -5.988 1.00 0.00 H new ATOM 0 HA MET A 27 -6.358 -4.649 -8.240 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.786 -4.834 -5.343 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.113 -3.221 -5.946 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.291 -5.708 -7.220 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.074 -4.863 -5.900 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.558 -1.737 -7.393 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.781 -3.092 -6.261 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.358 -2.034 -6.114 1.00 0.00 H new ATOM 430 N ALA A 28 -4.865 -2.702 -8.611 1.00 0.00 N ATOM 431 CA ALA A 28 -4.113 -1.477 -8.854 1.00 0.00 C ATOM 432 C ALA A 28 -4.891 -0.250 -8.392 1.00 0.00 C ATOM 433 O ALA A 28 -5.897 -0.367 -7.691 1.00 0.00 O ATOM 434 CB ALA A 28 -3.764 -1.359 -10.331 1.00 0.00 C ATOM 0 H ALA A 28 -5.163 -3.189 -9.456 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.191 -1.526 -8.275 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.203 -0.440 -10.500 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.159 -2.214 -10.631 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.680 -1.338 -10.921 1.00 0.00 H new ATOM 440 N TRP A 29 -4.420 0.929 -8.795 1.00 0.00 N ATOM 441 CA TRP A 29 -5.064 2.186 -8.436 1.00 0.00 C ATOM 442 C TRP A 29 -5.429 2.224 -6.952 1.00 0.00 C ATOM 443 O TRP A 29 -6.553 2.569 -6.587 1.00 0.00 O ATOM 444 CB TRP A 29 -6.314 2.402 -9.290 1.00 0.00 C ATOM 445 CG TRP A 29 -6.249 1.748 -10.638 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.075 0.772 -11.116 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.305 2.022 -11.679 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.703 0.423 -12.392 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.619 1.176 -12.760 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.226 2.902 -11.804 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.892 1.184 -13.948 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.505 2.909 -12.984 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.841 2.056 -14.042 1.00 0.00 C ATOM 0 H TRP A 29 -3.588 1.037 -9.375 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.354 2.991 -8.628 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.181 2.018 -8.752 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.471 3.472 -9.423 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.900 0.338 -10.571 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.160 -0.282 -12.971 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.960 3.565 -10.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.148 0.526 -14.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.669 3.584 -13.091 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.259 2.087 -14.951 1.00 0.00 H new ATOM 464 N THR A 30 -4.469 1.873 -6.102 1.00 0.00 N ATOM 465 CA THR A 30 -4.688 1.871 -4.660 1.00 0.00 C ATOM 466 C THR A 30 -3.423 1.454 -3.915 1.00 0.00 C ATOM 467 O THR A 30 -2.613 0.682 -4.429 1.00 0.00 O ATOM 468 CB THR A 30 -5.840 0.932 -4.295 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.049 0.916 -2.895 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.611 -0.496 -4.740 1.00 0.00 C ATOM 0 H THR A 30 -3.532 1.586 -6.387 1.00 0.00 H new ATOM 0 HA THR A 30 -4.947 2.886 -4.360 1.00 0.00 H new ATOM 0 HB THR A 30 -6.711 1.325 -4.820 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.391 0.326 -2.473 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.465 -1.109 -4.450 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.494 -0.525 -5.823 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.709 -0.884 -4.267 1.00 0.00 H new ATOM 478 N TYR A 31 -3.261 1.971 -2.701 1.00 0.00 N ATOM 479 CA TYR A 31 -2.097 1.654 -1.882 1.00 0.00 C ATOM 480 C TYR A 31 -2.522 1.182 -0.495 1.00 0.00 C ATOM 481 O TYR A 31 -3.588 1.552 -0.003 1.00 0.00 O ATOM 482 CB TYR A 31 -1.183 2.875 -1.762 1.00 0.00 C ATOM 483 CG TYR A 31 -1.896 4.123 -1.295 1.00 0.00 C ATOM 484 CD1 TYR A 31 -2.411 4.213 -0.007 1.00 0.00 C ATOM 485 CD2 TYR A 31 -2.055 5.215 -2.141 1.00 0.00 C ATOM 486 CE1 TYR A 31 -3.063 5.351 0.424 1.00 0.00 C ATOM 487 CE2 TYR A 31 -2.706 6.358 -1.717 1.00 0.00 C ATOM 488 CZ TYR A 31 -3.207 6.421 -0.434 1.00 0.00 C ATOM 489 OH TYR A 31 -3.856 7.558 -0.008 1.00 0.00 O ATOM 0 H TYR A 31 -3.922 2.612 -2.263 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.549 0.847 -2.369 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.375 2.647 -1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.723 3.071 -2.731 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.299 3.378 0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.663 5.169 -3.146 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.458 5.403 1.428 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.822 7.197 -2.387 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.871 8.217 -0.733 1.00 0.00 H new ATOM 499 N CYS A 32 -1.683 0.361 0.129 1.00 0.00 N ATOM 500 CA CYS A 32 -1.973 -0.165 1.459 1.00 0.00 C ATOM 501 C CYS A 32 -1.220 0.616 2.531 1.00 0.00 C ATOM 502 O CYS A 32 -0.624 1.657 2.253 1.00 0.00 O ATOM 503 CB CYS A 32 -1.600 -1.646 1.534 1.00 0.00 C ATOM 504 SG CYS A 32 -2.808 -2.679 2.425 1.00 0.00 S ATOM 0 H CYS A 32 -0.797 0.045 -0.265 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.042 -0.055 1.641 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.487 -2.032 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.630 -1.740 2.021 1.00 0.00 H new ATOM 509 N GLU A 33 -1.252 0.106 3.758 1.00 0.00 N ATOM 510 CA GLU A 33 -0.572 0.753 4.874 1.00 0.00 C ATOM 511 C GLU A 33 0.764 0.076 5.165 1.00 0.00 C ATOM 512 O GLU A 33 1.705 0.716 5.634 1.00 0.00 O ATOM 513 CB GLU A 33 -1.456 0.723 6.123 1.00 0.00 C ATOM 514 CG GLU A 33 -1.745 -0.681 6.630 1.00 0.00 C ATOM 515 CD GLU A 33 -2.800 -0.701 7.718 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.568 0.279 7.820 1.00 0.00 O ATOM 517 OE2 GLU A 33 -2.859 -1.697 8.468 1.00 0.00 O ATOM 0 H GLU A 33 -1.742 -0.754 4.005 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.380 1.790 4.598 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.971 1.294 6.915 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.400 1.222 5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.074 -1.303 5.798 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.825 -1.122 7.013 1.00 0.00 H new ATOM 524 N ASN A 34 0.838 -1.222 4.885 1.00 0.00 N ATOM 525 CA ASN A 34 2.060 -1.985 5.118 1.00 0.00 C ATOM 526 C ASN A 34 2.960 -1.958 3.887 1.00 0.00 C ATOM 527 O ASN A 34 2.486 -2.047 2.755 1.00 0.00 O ATOM 528 CB ASN A 34 1.721 -3.430 5.483 1.00 0.00 C ATOM 529 CG ASN A 34 2.763 -4.058 6.388 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.432 -5.019 6.011 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.906 -3.513 7.591 1.00 0.00 N ATOM 0 H ASN A 34 0.068 -1.767 4.497 1.00 0.00 H new ATOM 0 HA ASN A 34 2.595 -1.523 5.948 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.750 -3.459 5.977 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.632 -4.021 4.571 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.592 -3.891 8.244 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.329 -2.716 7.862 1.00 0.00 H new ATOM 538 N ARG A 35 4.264 -1.833 4.118 1.00 0.00 N ATOM 539 CA ARG A 35 5.233 -1.792 3.029 1.00 0.00 C ATOM 540 C ARG A 35 5.736 -3.192 2.672 1.00 0.00 C ATOM 541 O ARG A 35 6.761 -3.337 2.005 1.00 0.00 O ATOM 542 CB ARG A 35 6.413 -0.893 3.408 1.00 0.00 C ATOM 543 CG ARG A 35 6.571 0.317 2.504 1.00 0.00 C ATOM 544 CD ARG A 35 8.033 0.685 2.313 1.00 0.00 C ATOM 545 NE ARG A 35 8.676 -0.137 1.291 1.00 0.00 N ATOM 546 CZ ARG A 35 9.815 0.191 0.684 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.440 1.319 0.996 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.330 -0.614 -0.235 1.00 0.00 N ATOM 0 H ARG A 35 4.673 -1.758 5.049 1.00 0.00 H new ATOM 0 HA ARG A 35 4.732 -1.382 2.152 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.285 -0.554 4.436 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.331 -1.480 3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.118 0.109 1.535 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.035 1.164 2.932 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.109 1.736 2.033 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.563 0.568 3.258 1.00 0.00 H new ATOM 0 HE ARG A 35 8.226 -1.014 1.027 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.048 1.940 1.704 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.312 1.565 0.528 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.854 -1.483 -0.476 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.202 -0.364 -0.701 1.00 0.00 H new ATOM 562 N ASN A 36 5.016 -4.219 3.115 1.00 0.00 N ATOM 563 CA ASN A 36 5.400 -5.595 2.835 1.00 0.00 C ATOM 564 C ASN A 36 4.174 -6.447 2.517 1.00 0.00 C ATOM 565 O ASN A 36 4.232 -7.676 2.557 1.00 0.00 O ATOM 566 CB ASN A 36 6.148 -6.184 4.028 1.00 0.00 C ATOM 567 CG ASN A 36 7.121 -7.270 3.620 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.096 -8.379 4.155 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.985 -6.955 2.663 1.00 0.00 N ATOM 0 H ASN A 36 4.165 -4.122 3.669 1.00 0.00 H new ATOM 0 HA ASN A 36 6.056 -5.596 1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.689 -5.390 4.542 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.429 -6.592 4.739 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.665 -7.645 2.342 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.969 -6.023 2.248 1.00 0.00 H new ATOM 576 N GLN A 37 3.064 -5.784 2.214 1.00 0.00 N ATOM 577 CA GLN A 37 1.823 -6.468 1.900 1.00 0.00 C ATOM 578 C GLN A 37 1.189 -5.884 0.639 1.00 0.00 C ATOM 579 O GLN A 37 1.374 -4.707 0.330 1.00 0.00 O ATOM 580 CB GLN A 37 0.864 -6.345 3.083 1.00 0.00 C ATOM 581 CG GLN A 37 0.341 -7.679 3.576 1.00 0.00 C ATOM 582 CD GLN A 37 0.109 -7.698 5.074 1.00 0.00 C ATOM 583 OE1 GLN A 37 0.665 -6.884 5.811 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.717 -8.631 5.533 1.00 0.00 N ATOM 0 H GLN A 37 3.002 -4.766 2.180 1.00 0.00 H new ATOM 0 HA GLN A 37 2.035 -7.521 1.714 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.373 -5.838 3.902 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.021 -5.717 2.794 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.594 -7.910 3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.051 -8.463 3.312 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.157 -9.286 4.886 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.912 -8.693 6.532 1.00 0.00 H new ATOM 593 N LYS A 38 0.444 -6.713 -0.088 1.00 0.00 N ATOM 594 CA LYS A 38 -0.210 -6.269 -1.315 1.00 0.00 C ATOM 595 C LYS A 38 -1.692 -6.005 -1.074 1.00 0.00 C ATOM 596 O LYS A 38 -2.315 -6.644 -0.229 1.00 0.00 O ATOM 597 CB LYS A 38 -0.046 -7.310 -2.431 1.00 0.00 C ATOM 598 CG LYS A 38 1.069 -8.316 -2.188 1.00 0.00 C ATOM 599 CD LYS A 38 1.691 -8.782 -3.494 1.00 0.00 C ATOM 600 CE LYS A 38 1.108 -10.111 -3.945 1.00 0.00 C ATOM 601 NZ LYS A 38 1.247 -10.311 -5.414 1.00 0.00 N ATOM 0 H LYS A 38 0.279 -7.691 0.150 1.00 0.00 H new ATOM 0 HA LYS A 38 0.269 -5.341 -1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.986 -7.849 -2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.146 -6.792 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.836 -7.866 -1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.674 -9.175 -1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.526 -8.030 -4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.770 -8.880 -3.370 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.609 -10.924 -3.419 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.054 -10.156 -3.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.837 -11.229 -5.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.747 -9.550 -5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.254 -10.294 -5.673 1.00 0.00 H new ATOM 615 N CYS A 39 -2.249 -5.065 -1.831 1.00 0.00 N ATOM 616 CA CYS A 39 -3.657 -4.716 -1.711 1.00 0.00 C ATOM 617 C CYS A 39 -4.477 -5.434 -2.772 1.00 0.00 C ATOM 618 O CYS A 39 -4.420 -5.098 -3.954 1.00 0.00 O ATOM 619 CB CYS A 39 -3.846 -3.203 -1.835 1.00 0.00 C ATOM 620 SG CYS A 39 -5.569 -2.650 -1.628 1.00 0.00 S ATOM 0 H CYS A 39 -1.743 -4.530 -2.537 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.005 -5.033 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.225 -2.708 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.487 -2.882 -2.813 1.00 0.00 H new ATOM 625 N CYS A 40 -5.230 -6.434 -2.338 1.00 0.00 N ATOM 626 CA CYS A 40 -6.058 -7.220 -3.235 1.00 0.00 C ATOM 627 C CYS A 40 -7.512 -6.763 -3.180 1.00 0.00 C ATOM 628 O CYS A 40 -7.901 -6.002 -2.295 1.00 0.00 O ATOM 629 CB CYS A 40 -5.959 -8.695 -2.855 1.00 0.00 C ATOM 630 SG CYS A 40 -4.680 -9.617 -3.767 1.00 0.00 S ATOM 0 H CYS A 40 -5.283 -6.721 -1.361 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.699 -7.079 -4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.753 -8.770 -1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.925 -9.169 -3.028 1.00 0.00 H new ATOM 635 N GLU A 41 -8.310 -7.234 -4.133 1.00 0.00 N ATOM 636 CA GLU A 41 -9.723 -6.876 -4.193 1.00 0.00 C ATOM 637 C GLU A 41 -10.440 -7.271 -2.905 1.00 0.00 C ATOM 638 O GLU A 41 -10.835 -6.414 -2.114 1.00 0.00 O ATOM 639 CB GLU A 41 -10.392 -7.551 -5.391 1.00 0.00 C ATOM 640 CG GLU A 41 -11.858 -7.183 -5.556 1.00 0.00 C ATOM 641 CD GLU A 41 -12.523 -7.933 -6.693 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.200 -9.124 -6.889 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.367 -7.329 -7.390 1.00 0.00 O ATOM 0 H GLU A 41 -8.003 -7.864 -4.874 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.793 -5.794 -4.309 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.853 -7.279 -6.299 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.307 -8.632 -5.282 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.388 -7.394 -4.627 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.942 -6.111 -5.735 1.00 0.00 H new ATOM 650 N TYR A 42 -10.604 -8.574 -2.700 1.00 0.00 N ATOM 651 CA TYR A 42 -11.271 -9.084 -1.508 1.00 0.00 C ATOM 652 C TYR A 42 -10.371 -10.058 -0.755 1.00 0.00 C ATOM 653 O TYR A 42 -10.790 -10.542 0.317 1.00 0.00 O ATOM 654 CB TYR A 42 -12.585 -9.772 -1.885 1.00 0.00 C ATOM 655 CG TYR A 42 -12.482 -10.650 -3.113 1.00 0.00 C ATOM 656 CD1 TYR A 42 -11.613 -11.733 -3.145 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.253 -10.394 -4.239 1.00 0.00 C ATOM 658 CE1 TYR A 42 -11.517 -12.537 -4.266 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.163 -11.193 -5.362 1.00 0.00 C ATOM 660 CZ TYR A 42 -12.294 -12.263 -5.370 1.00 0.00 C ATOM 661 OH TYR A 42 -12.200 -13.060 -6.488 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.256 -10.332 -1.246 1.00 0.00 O ATOM 0 H TYR A 42 -10.284 -9.296 -3.345 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.487 -8.238 -0.855 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.922 -10.378 -1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.347 -9.012 -2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.003 -11.951 -2.281 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.934 -9.556 -4.237 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.836 -13.375 -4.276 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.770 -10.981 -6.229 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.815 -12.732 -7.177 1.00 0.00 H new