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 12 HIS : no HD1:sc= -9.39! C(o=-11!,f=-16!) USER MOD Set 1.2: A 30 THR OG1 : rot 44:sc= -1.49! USER MOD Set 2.1: A 7 GLN : amide:sc= -0.648! C(o=-0.099!,f=-5!) USER MOD Set 2.2: A 11 SER OG : rot -164:sc= 0.549 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.975 (180deg=-2.42!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.734 K(o=-0.73,f=-0.17) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -167:sc= -2.64! (180deg=-2.94!) USER MOD Single : A 31 TYR OH : rot -45:sc= 0.119 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 36 ASN : amide:sc= -2.72! K(o=-2.7!,f=-0.46) USER MOD Single : A 37 GLN : amide:sc= -8.03! C(o=-8!,f=-8.8!) USER MOD Single : A 38 LYS NZ :NH3+ -150:sc= 1.05 (180deg=0.17) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -2.760 2.227 -2.233 1.00 0.00 N ATOM 112 CA GLN A 7 -4.098 2.471 -1.711 1.00 0.00 C ATOM 113 C GLN A 7 -4.313 1.722 -0.399 1.00 0.00 C ATOM 114 O GLN A 7 -4.523 0.511 -0.393 1.00 0.00 O ATOM 115 CB GLN A 7 -5.154 2.049 -2.734 1.00 0.00 C ATOM 116 CG GLN A 7 -5.677 3.199 -3.577 1.00 0.00 C ATOM 117 CD GLN A 7 -5.823 4.484 -2.786 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.230 4.467 -1.623 1.00 0.00 O ATOM 119 NE2 GLN A 7 -5.488 5.607 -3.410 1.00 0.00 N ATOM 0 HA GLN A 7 -4.198 3.539 -1.520 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.728 1.291 -3.392 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.989 1.584 -2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.000 3.367 -4.415 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.644 2.925 -3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.156 5.575 -4.374 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.563 6.501 -2.926 1.00 0.00 H new ATOM 128 N ALA A 8 -4.255 2.454 0.708 1.00 0.00 N ATOM 129 CA ALA A 8 -4.440 1.859 2.027 1.00 0.00 C ATOM 130 C ALA A 8 -5.424 0.695 1.973 1.00 0.00 C ATOM 131 O ALA A 8 -6.583 0.865 1.592 1.00 0.00 O ATOM 132 CB ALA A 8 -4.916 2.909 3.017 1.00 0.00 C ATOM 0 H ALA A 8 -4.082 3.459 0.719 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.478 1.471 2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.050 2.451 3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.175 3.706 3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.865 3.325 2.678 1.00 0.00 H new ATOM 138 N CYS A 9 -4.955 -0.487 2.362 1.00 0.00 N ATOM 139 CA CYS A 9 -5.791 -1.681 2.362 1.00 0.00 C ATOM 140 C CYS A 9 -7.238 -1.332 2.695 1.00 0.00 C ATOM 141 O CYS A 9 -8.165 -2.016 2.263 1.00 0.00 O ATOM 142 CB CYS A 9 -5.260 -2.696 3.375 1.00 0.00 C ATOM 143 SG CYS A 9 -5.868 -4.395 3.116 1.00 0.00 S ATOM 0 H CYS A 9 -3.999 -0.643 2.682 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.759 -2.117 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.171 -2.701 3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.537 -2.371 4.378 1.00 0.00 H new ATOM 148 N TRP A 10 -7.423 -0.264 3.462 1.00 0.00 N ATOM 149 CA TRP A 10 -8.758 0.171 3.849 1.00 0.00 C ATOM 150 C TRP A 10 -9.444 0.905 2.701 1.00 0.00 C ATOM 151 O TRP A 10 -10.549 0.549 2.296 1.00 0.00 O ATOM 152 CB TRP A 10 -8.680 1.082 5.075 1.00 0.00 C ATOM 153 CG TRP A 10 -7.282 1.462 5.445 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.303 0.653 5.944 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.713 2.764 5.344 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.155 1.380 6.159 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.384 2.683 5.795 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.207 3.989 4.912 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.542 3.792 5.826 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.374 5.091 4.939 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.053 4.986 5.395 1.00 0.00 C ATOM 0 H TRP A 10 -6.667 0.315 3.827 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.346 -0.713 4.095 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.256 1.987 4.883 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.148 0.580 5.922 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.413 -0.403 6.141 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.278 1.011 6.528 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.225 4.078 4.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.524 3.713 6.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.746 6.048 4.604 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.426 5.865 5.406 1.00 0.00 H new ATOM 172 N SER A 11 -8.779 1.933 2.182 1.00 0.00 N ATOM 173 CA SER A 11 -9.323 2.717 1.080 1.00 0.00 C ATOM 174 C SER A 11 -10.086 1.827 0.108 1.00 0.00 C ATOM 175 O SER A 11 -11.070 2.252 -0.499 1.00 0.00 O ATOM 176 CB SER A 11 -8.202 3.451 0.346 1.00 0.00 C ATOM 177 OG SER A 11 -8.682 4.640 -0.260 1.00 0.00 O ATOM 0 H SER A 11 -7.863 2.242 2.507 1.00 0.00 H new ATOM 0 HA SER A 11 -10.015 3.450 1.494 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.402 3.693 1.046 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.773 2.799 -0.415 1.00 0.00 H new ATOM 0 HG SER A 11 -8.030 4.958 -0.918 1.00 0.00 H new ATOM 183 N HIS A 12 -9.631 0.586 -0.034 1.00 0.00 N ATOM 184 CA HIS A 12 -10.271 -0.367 -0.931 1.00 0.00 C ATOM 185 C HIS A 12 -11.123 -1.360 -0.146 1.00 0.00 C ATOM 186 O HIS A 12 -12.007 -2.012 -0.703 1.00 0.00 O ATOM 187 CB HIS A 12 -9.219 -1.114 -1.751 1.00 0.00 C ATOM 188 CG HIS A 12 -8.860 -2.455 -1.186 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.790 -3.443 -0.941 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.662 -2.969 -0.819 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.181 -4.506 -0.449 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.889 -4.244 -0.364 1.00 0.00 N ATOM 0 H HIS A 12 -8.820 0.217 0.462 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.921 0.187 -1.609 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.588 -1.245 -2.768 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.319 -0.503 -1.815 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.706 -2.469 -0.874 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.658 -5.432 -0.164 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.176 -4.885 -0.017 1.00 0.00 H new ATOM 201 N SER A 13 -10.853 -1.465 1.152 1.00 0.00 N ATOM 202 CA SER A 13 -11.595 -2.377 2.016 1.00 0.00 C ATOM 203 C SER A 13 -11.146 -3.819 1.808 1.00 0.00 C ATOM 204 O SER A 13 -11.781 -4.580 1.079 1.00 0.00 O ATOM 205 CB SER A 13 -13.096 -2.257 1.750 1.00 0.00 C ATOM 206 OG SER A 13 -13.830 -2.234 2.961 1.00 0.00 O ATOM 0 H SER A 13 -10.127 -0.930 1.628 1.00 0.00 H new ATOM 0 HA SER A 13 -11.390 -2.099 3.050 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.296 -1.348 1.183 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.428 -3.095 1.136 1.00 0.00 H new ATOM 0 HG SER A 13 -14.786 -2.155 2.762 1.00 0.00 H new ATOM 212 N GLY A 14 -10.044 -4.189 2.455 1.00 0.00 N ATOM 213 CA GLY A 14 -9.528 -5.538 2.330 1.00 0.00 C ATOM 214 C GLY A 14 -9.087 -6.115 3.661 1.00 0.00 C ATOM 215 O GLY A 14 -9.684 -5.824 4.699 1.00 0.00 O ATOM 0 H GLY A 14 -9.500 -3.577 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.296 -6.179 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.684 -5.539 1.640 1.00 0.00 H new ATOM 219 N VAL A 15 -8.043 -6.936 3.634 1.00 0.00 N ATOM 220 CA VAL A 15 -7.525 -7.553 4.850 1.00 0.00 C ATOM 221 C VAL A 15 -6.001 -7.492 4.893 1.00 0.00 C ATOM 222 O VAL A 15 -5.338 -7.565 3.859 1.00 0.00 O ATOM 223 CB VAL A 15 -7.970 -9.022 4.968 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.749 -9.537 6.384 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.427 -9.172 4.560 1.00 0.00 C ATOM 0 H VAL A 15 -7.539 -7.190 2.784 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.933 -6.988 5.688 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.363 -9.622 4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.070 -10.577 6.447 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.691 -9.468 6.635 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.328 -8.936 7.084 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.724 -10.217 4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.052 -8.560 5.210 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.551 -8.847 3.527 1.00 0.00 H new ATOM 235 N CYS A 16 -5.454 -7.363 6.097 1.00 0.00 N ATOM 236 CA CYS A 16 -4.009 -7.296 6.276 1.00 0.00 C ATOM 237 C CYS A 16 -3.511 -8.482 7.093 1.00 0.00 C ATOM 238 O CYS A 16 -3.705 -8.537 8.307 1.00 0.00 O ATOM 239 CB CYS A 16 -3.618 -5.989 6.963 1.00 0.00 C ATOM 240 SG CYS A 16 -3.466 -4.571 5.830 1.00 0.00 S ATOM 0 H CYS A 16 -5.990 -7.303 6.963 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.543 -7.332 5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.362 -5.754 7.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.668 -6.132 7.479 1.00 0.00 H new ATOM 245 N ARG A 17 -2.875 -9.430 6.418 1.00 0.00 N ATOM 246 CA ARG A 17 -2.351 -10.618 7.080 1.00 0.00 C ATOM 247 C ARG A 17 -0.827 -10.648 7.022 1.00 0.00 C ATOM 248 O ARG A 17 -0.194 -9.702 6.553 1.00 0.00 O ATOM 249 CB ARG A 17 -2.920 -11.882 6.431 1.00 0.00 C ATOM 250 CG ARG A 17 -3.789 -11.602 5.215 1.00 0.00 C ATOM 251 CD ARG A 17 -5.248 -11.429 5.598 1.00 0.00 C ATOM 252 NE ARG A 17 -5.685 -12.440 6.557 1.00 0.00 N ATOM 253 CZ ARG A 17 -5.974 -12.174 7.826 1.00 0.00 C ATOM 254 NH1 ARG A 17 -5.872 -10.935 8.286 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.366 -13.147 8.638 1.00 0.00 N ATOM 0 H ARG A 17 -2.709 -9.400 5.412 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.657 -10.583 8.126 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.096 -12.532 6.137 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.508 -12.427 7.170 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.435 -10.701 4.714 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.694 -12.422 4.503 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.396 -10.437 6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.867 -11.487 4.703 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.773 -13.404 6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.571 -10.184 7.665 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.094 -10.733 9.261 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.446 -14.102 8.288 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.587 -12.940 9.612 1.00 0.00 H new ATOM 269 N ASP A 18 -0.244 -11.741 7.504 1.00 0.00 N ATOM 270 CA ASP A 18 1.202 -11.898 7.509 1.00 0.00 C ATOM 271 C ASP A 18 1.717 -12.193 6.105 1.00 0.00 C ATOM 272 O ASP A 18 1.141 -12.999 5.376 1.00 0.00 O ATOM 273 CB ASP A 18 1.613 -13.020 8.464 1.00 0.00 C ATOM 274 CG ASP A 18 1.983 -12.502 9.840 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.132 -11.271 9.990 1.00 0.00 O ATOM 276 OD2 ASP A 18 2.120 -13.327 10.768 1.00 0.00 O ATOM 0 H ASP A 18 -0.754 -12.532 7.897 1.00 0.00 H new ATOM 0 HA ASP A 18 1.645 -10.963 7.852 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.794 -13.733 8.556 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.461 -13.560 8.042 1.00 0.00 H new ATOM 281 N LYS A 19 2.805 -11.530 5.735 1.00 0.00 N ATOM 282 CA LYS A 19 3.403 -11.712 4.419 1.00 0.00 C ATOM 283 C LYS A 19 3.595 -13.192 4.100 1.00 0.00 C ATOM 284 O LYS A 19 4.023 -13.549 3.001 1.00 0.00 O ATOM 285 CB LYS A 19 4.749 -10.987 4.345 1.00 0.00 C ATOM 286 CG LYS A 19 5.610 -11.179 5.584 1.00 0.00 C ATOM 287 CD LYS A 19 5.377 -12.539 6.223 1.00 0.00 C ATOM 288 CE LYS A 19 6.664 -13.344 6.302 1.00 0.00 C ATOM 289 NZ LYS A 19 7.871 -12.472 6.238 1.00 0.00 N ATOM 0 H LYS A 19 3.292 -10.860 6.330 1.00 0.00 H new ATOM 0 HA LYS A 19 2.723 -11.288 3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.297 -11.343 3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.571 -9.922 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.662 -11.078 5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.388 -10.394 6.307 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.967 -12.407 7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.636 -13.091 5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.678 -13.916 7.230 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.693 -14.064 5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.708 -13.016 6.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.001 -12.131 5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.747 -11.660 6.876 1.00 0.00 H new ATOM 303 N SER A 20 3.283 -14.048 5.065 1.00 0.00 N ATOM 304 CA SER A 20 3.428 -15.489 4.885 1.00 0.00 C ATOM 305 C SER A 20 2.077 -16.192 4.962 1.00 0.00 C ATOM 306 O SER A 20 2.007 -17.402 5.184 1.00 0.00 O ATOM 307 CB SER A 20 4.370 -16.060 5.943 1.00 0.00 C ATOM 308 OG SER A 20 5.384 -16.852 5.352 1.00 0.00 O ATOM 0 H SER A 20 2.928 -13.771 5.980 1.00 0.00 H new ATOM 0 HA SER A 20 3.849 -15.663 3.895 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.824 -15.245 6.507 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.802 -16.662 6.653 1.00 0.00 H new ATOM 0 HG SER A 20 5.974 -17.204 6.051 1.00 0.00 H new ATOM 314 N GLU A 21 1.006 -15.430 4.780 1.00 0.00 N ATOM 315 CA GLU A 21 -0.335 -15.974 4.827 1.00 0.00 C ATOM 316 C GLU A 21 -0.564 -16.949 3.688 1.00 0.00 C ATOM 317 O GLU A 21 0.051 -16.851 2.627 1.00 0.00 O ATOM 318 CB GLU A 21 -1.370 -14.852 4.767 1.00 0.00 C ATOM 319 CG GLU A 21 -2.633 -15.152 5.553 1.00 0.00 C ATOM 320 CD GLU A 21 -3.886 -15.044 4.707 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.802 -14.495 3.588 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.952 -15.510 5.163 1.00 0.00 O ATOM 0 H GLU A 21 1.046 -14.427 4.598 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.447 -16.510 5.770 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.923 -13.935 5.150 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.635 -14.668 3.726 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.567 -16.157 5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.706 -14.462 6.393 1.00 0.00 H new ATOM 329 N ARG A 22 -1.448 -17.894 3.934 1.00 0.00 N ATOM 330 CA ARG A 22 -1.784 -18.916 2.959 1.00 0.00 C ATOM 331 C ARG A 22 -3.045 -18.551 2.185 1.00 0.00 C ATOM 332 O ARG A 22 -3.347 -19.149 1.151 1.00 0.00 O ATOM 333 CB ARG A 22 -1.976 -20.252 3.670 1.00 0.00 C ATOM 334 CG ARG A 22 -0.749 -21.142 3.628 1.00 0.00 C ATOM 335 CD ARG A 22 -1.076 -22.517 3.070 1.00 0.00 C ATOM 336 NE ARG A 22 -0.052 -22.989 2.143 1.00 0.00 N ATOM 337 CZ ARG A 22 0.939 -23.801 2.494 1.00 0.00 C ATOM 338 NH1 ARG A 22 1.040 -24.226 3.746 1.00 0.00 N ATOM 339 NH2 ARG A 22 1.832 -24.188 1.592 1.00 0.00 N ATOM 0 H ARG A 22 -1.955 -17.977 4.815 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.965 -18.993 2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.244 -20.066 4.710 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.814 -20.780 3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.021 -20.673 3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.338 -21.244 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.177 -23.227 3.891 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.038 -22.482 2.560 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.100 -22.678 1.173 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.356 -23.929 4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.802 -24.849 4.013 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.758 -23.862 0.628 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.593 -24.811 1.862 1.00 0.00 H new ATOM 353 N ASN A 23 -3.783 -17.570 2.693 1.00 0.00 N ATOM 354 CA ASN A 23 -5.016 -17.130 2.049 1.00 0.00 C ATOM 355 C ASN A 23 -5.059 -15.610 1.931 1.00 0.00 C ATOM 356 O ASN A 23 -6.051 -14.979 2.292 1.00 0.00 O ATOM 357 CB ASN A 23 -6.231 -17.626 2.835 1.00 0.00 C ATOM 358 CG ASN A 23 -7.518 -17.514 2.041 1.00 0.00 C ATOM 359 OD1 ASN A 23 -8.528 -17.019 2.540 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.486 -17.975 0.796 1.00 0.00 N ATOM 0 H ASN A 23 -3.550 -17.065 3.548 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.042 -17.554 1.045 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.074 -18.665 3.123 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.324 -17.051 3.756 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.321 -17.926 0.213 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.626 -18.378 0.423 1.00 0.00 H new ATOM 367 N CYS A 24 -3.978 -15.031 1.421 1.00 0.00 N ATOM 368 CA CYS A 24 -3.895 -13.584 1.254 1.00 0.00 C ATOM 369 C CYS A 24 -3.995 -13.203 -0.220 1.00 0.00 C ATOM 370 O CYS A 24 -2.987 -12.915 -0.865 1.00 0.00 O ATOM 371 CB CYS A 24 -2.589 -13.053 1.845 1.00 0.00 C ATOM 372 SG CYS A 24 -2.678 -11.327 2.419 1.00 0.00 S ATOM 0 H CYS A 24 -3.148 -15.540 1.116 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.732 -13.132 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.297 -13.688 2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.803 -13.134 1.094 1.00 0.00 H new ATOM 377 N LYS A 25 -5.216 -13.200 -0.742 1.00 0.00 N ATOM 378 CA LYS A 25 -5.447 -12.851 -2.139 1.00 0.00 C ATOM 379 C LYS A 25 -4.692 -11.579 -2.510 1.00 0.00 C ATOM 380 O LYS A 25 -5.101 -10.474 -2.151 1.00 0.00 O ATOM 381 CB LYS A 25 -6.943 -12.663 -2.400 1.00 0.00 C ATOM 382 CG LYS A 25 -7.691 -13.966 -2.623 1.00 0.00 C ATOM 383 CD LYS A 25 -9.164 -13.826 -2.273 1.00 0.00 C ATOM 384 CE LYS A 25 -10.005 -14.877 -2.979 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.756 -14.304 -4.131 1.00 0.00 N ATOM 0 H LYS A 25 -6.060 -13.435 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.078 -13.668 -2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.388 -12.139 -1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.073 -12.025 -3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.590 -14.272 -3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.244 -14.753 -2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.294 -13.919 -1.195 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.513 -12.832 -2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.360 -15.682 -3.330 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.707 -15.317 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.317 -15.052 -4.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.390 -13.552 -3.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.085 -13.907 -4.820 1.00 0.00 H new ATOM 399 N PRO A 26 -3.577 -11.719 -3.239 1.00 0.00 N ATOM 400 CA PRO A 26 -2.764 -10.581 -3.664 1.00 0.00 C ATOM 401 C PRO A 26 -3.611 -9.446 -4.229 1.00 0.00 C ATOM 402 O PRO A 26 -4.051 -9.500 -5.378 1.00 0.00 O ATOM 403 CB PRO A 26 -1.872 -11.177 -4.751 1.00 0.00 C ATOM 404 CG PRO A 26 -1.732 -12.613 -4.374 1.00 0.00 C ATOM 405 CD PRO A 26 -3.027 -13.004 -3.711 1.00 0.00 C ATOM 0 HA PRO A 26 -2.212 -10.137 -2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.322 -11.068 -5.738 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.903 -10.680 -4.786 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.544 -13.229 -5.253 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.890 -12.757 -3.697 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.703 -13.497 -4.410 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.862 -13.697 -2.886 1.00 0.00 H new ATOM 413 N MET A 27 -3.842 -8.422 -3.412 1.00 0.00 N ATOM 414 CA MET A 27 -4.643 -7.280 -3.836 1.00 0.00 C ATOM 415 C MET A 27 -3.752 -6.116 -4.258 1.00 0.00 C ATOM 416 O MET A 27 -3.170 -5.430 -3.417 1.00 0.00 O ATOM 417 CB MET A 27 -5.575 -6.839 -2.706 1.00 0.00 C ATOM 418 CG MET A 27 -7.047 -7.052 -3.015 1.00 0.00 C ATOM 419 SD MET A 27 -7.406 -6.962 -4.781 1.00 0.00 S ATOM 420 CE MET A 27 -8.573 -8.310 -4.959 1.00 0.00 C ATOM 0 H MET A 27 -3.487 -8.360 -2.458 1.00 0.00 H new ATOM 0 HA MET A 27 -5.241 -7.586 -4.695 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.319 -7.388 -1.800 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.405 -5.783 -2.497 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.357 -8.025 -2.634 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.637 -6.301 -2.489 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.713 -8.533 -6.017 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.189 -9.194 -4.449 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.529 -8.024 -4.519 1.00 0.00 H new ATOM 430 N ALA A 28 -3.651 -5.902 -5.565 1.00 0.00 N ATOM 431 CA ALA A 28 -2.835 -4.825 -6.104 1.00 0.00 C ATOM 432 C ALA A 28 -3.394 -3.468 -5.708 1.00 0.00 C ATOM 433 O ALA A 28 -4.416 -3.376 -5.028 1.00 0.00 O ATOM 434 CB ALA A 28 -2.754 -4.934 -7.618 1.00 0.00 C ATOM 0 H ALA A 28 -4.127 -6.463 -6.272 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.833 -4.917 -5.686 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.141 -4.122 -8.009 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.307 -5.890 -7.891 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.756 -4.868 -8.042 1.00 0.00 H new ATOM 440 N TRP A 29 -2.722 -2.416 -6.153 1.00 0.00 N ATOM 441 CA TRP A 29 -3.150 -1.058 -5.865 1.00 0.00 C ATOM 442 C TRP A 29 -3.718 -0.945 -4.457 1.00 0.00 C ATOM 443 O TRP A 29 -4.925 -0.785 -4.273 1.00 0.00 O ATOM 444 CB TRP A 29 -4.187 -0.627 -6.896 1.00 0.00 C ATOM 445 CG TRP A 29 -3.925 -1.199 -8.254 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.799 -1.894 -9.040 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.696 -1.135 -8.983 1.00 0.00 C ATOM 448 NE1 TRP A 29 -4.190 -2.256 -10.217 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.898 -1.801 -10.206 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.446 -0.572 -8.719 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.893 -1.920 -11.162 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.448 -0.691 -9.669 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.676 -1.360 -10.877 1.00 0.00 C ATOM 0 H TRP A 29 -1.875 -2.479 -6.717 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.284 -0.398 -5.922 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.177 -0.937 -6.561 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.198 0.461 -6.961 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.820 -2.125 -8.775 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.628 -2.778 -10.975 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.262 -0.053 -7.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -2.067 -2.435 -12.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.523 -0.261 -9.475 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.124 -1.436 -11.599 1.00 0.00 H new ATOM 464 N THR A 30 -2.838 -1.030 -3.467 1.00 0.00 N ATOM 465 CA THR A 30 -3.248 -0.937 -2.070 1.00 0.00 C ATOM 466 C THR A 30 -2.162 -1.478 -1.146 1.00 0.00 C ATOM 467 O THR A 30 -1.570 -2.523 -1.413 1.00 0.00 O ATOM 468 CB THR A 30 -4.548 -1.708 -1.848 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.742 -1.980 -0.473 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.591 -3.026 -2.589 1.00 0.00 C ATOM 0 H THR A 30 -1.836 -1.163 -3.605 1.00 0.00 H new ATOM 0 HA THR A 30 -3.410 0.115 -1.835 1.00 0.00 H new ATOM 0 HB THR A 30 -5.338 -1.064 -2.236 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.537 -1.178 0.051 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.540 -3.525 -2.390 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.494 -2.845 -3.659 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.770 -3.660 -2.252 1.00 0.00 H new ATOM 478 N TYR A 31 -1.913 -0.761 -0.056 1.00 0.00 N ATOM 479 CA TYR A 31 -0.902 -1.172 0.912 1.00 0.00 C ATOM 480 C TYR A 31 -1.559 -1.636 2.208 1.00 0.00 C ATOM 481 O TYR A 31 -2.783 -1.736 2.292 1.00 0.00 O ATOM 482 CB TYR A 31 0.064 -0.021 1.194 1.00 0.00 C ATOM 483 CG TYR A 31 -0.563 1.125 1.955 1.00 0.00 C ATOM 484 CD1 TYR A 31 -0.955 0.973 3.279 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.762 2.360 1.348 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.529 2.020 3.977 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.335 3.410 2.041 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.716 3.235 3.354 1.00 0.00 C ATOM 489 OH TYR A 31 -2.288 4.278 4.045 1.00 0.00 O ATOM 0 H TYR A 31 -2.396 0.106 0.180 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.341 -2.005 0.489 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.913 -0.402 1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.455 0.353 0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.809 0.023 3.771 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.464 2.501 0.319 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.829 1.886 5.006 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.483 4.363 1.556 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.067 3.953 4.543 1.00 0.00 H new ATOM 499 N CYS A 32 -0.742 -1.920 3.214 1.00 0.00 N ATOM 500 CA CYS A 32 -1.249 -2.374 4.503 1.00 0.00 C ATOM 501 C CYS A 32 -0.861 -1.410 5.616 1.00 0.00 C ATOM 502 O CYS A 32 -0.152 -0.429 5.385 1.00 0.00 O ATOM 503 CB CYS A 32 -0.720 -3.773 4.818 1.00 0.00 C ATOM 504 SG CYS A 32 -1.945 -5.103 4.593 1.00 0.00 S ATOM 0 H CYS A 32 0.274 -1.844 3.163 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.337 -2.408 4.443 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.141 -3.976 4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.365 -3.792 5.848 1.00 0.00 H new ATOM 509 N GLU A 33 -1.330 -1.693 6.827 1.00 0.00 N ATOM 510 CA GLU A 33 -1.030 -0.855 7.980 1.00 0.00 C ATOM 511 C GLU A 33 0.393 -1.101 8.470 1.00 0.00 C ATOM 512 O GLU A 33 1.163 -0.162 8.668 1.00 0.00 O ATOM 513 CB GLU A 33 -2.027 -1.129 9.108 1.00 0.00 C ATOM 514 CG GLU A 33 -3.242 -1.926 8.664 1.00 0.00 C ATOM 515 CD GLU A 33 -3.448 -3.181 9.487 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.444 -3.741 9.975 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.612 -3.604 9.648 1.00 0.00 O ATOM 0 H GLU A 33 -1.921 -2.498 7.034 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.116 0.188 7.676 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.520 -1.670 9.907 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.359 -0.179 9.527 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.130 -1.298 8.737 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.130 -2.198 7.615 1.00 0.00 H new ATOM 524 N ASN A 34 0.733 -2.370 8.659 1.00 0.00 N ATOM 525 CA ASN A 34 2.063 -2.746 9.121 1.00 0.00 C ATOM 526 C ASN A 34 2.990 -3.012 7.938 1.00 0.00 C ATOM 527 O ASN A 34 2.678 -3.820 7.064 1.00 0.00 O ATOM 528 CB ASN A 34 1.987 -3.986 10.012 1.00 0.00 C ATOM 529 CG ASN A 34 3.098 -4.028 11.043 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.105 -4.713 10.860 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.922 -3.291 12.133 1.00 0.00 N ATOM 0 H ASN A 34 0.105 -3.157 8.499 1.00 0.00 H new ATOM 0 HA ASN A 34 2.468 -1.917 9.702 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.023 -4.006 10.520 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.038 -4.880 9.390 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.637 -3.277 12.860 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.072 -2.738 12.243 1.00 0.00 H new ATOM 538 N ARG A 35 4.126 -2.325 7.915 1.00 0.00 N ATOM 539 CA ARG A 35 5.095 -2.485 6.835 1.00 0.00 C ATOM 540 C ARG A 35 5.561 -3.934 6.726 1.00 0.00 C ATOM 541 O ARG A 35 6.564 -4.225 6.075 1.00 0.00 O ATOM 542 CB ARG A 35 6.295 -1.566 7.062 1.00 0.00 C ATOM 543 CG ARG A 35 6.597 -0.660 5.878 1.00 0.00 C ATOM 544 CD ARG A 35 7.588 -1.304 4.923 1.00 0.00 C ATOM 545 NE ARG A 35 8.445 -2.276 5.599 1.00 0.00 N ATOM 546 CZ ARG A 35 9.719 -2.049 5.901 1.00 0.00 C ATOM 547 NH1 ARG A 35 10.280 -0.889 5.586 1.00 0.00 N ATOM 548 NH2 ARG A 35 10.431 -2.981 6.519 1.00 0.00 N ATOM 0 H ARG A 35 4.400 -1.652 8.631 1.00 0.00 H new ATOM 0 HA ARG A 35 4.606 -2.212 5.900 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.110 -0.951 7.942 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.173 -2.175 7.277 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.673 -0.434 5.347 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.999 0.288 6.237 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.046 -1.797 4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.206 -0.531 4.466 1.00 0.00 H new ATOM 0 HE ARG A 35 8.043 -3.178 5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.733 -0.170 5.112 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.258 -0.716 5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.001 -3.873 6.763 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.409 -2.806 6.750 1.00 0.00 H new ATOM 562 N ASN A 36 4.828 -4.837 7.370 1.00 0.00 N ATOM 563 CA ASN A 36 5.163 -6.253 7.344 1.00 0.00 C ATOM 564 C ASN A 36 3.917 -7.093 7.091 1.00 0.00 C ATOM 565 O ASN A 36 3.940 -8.317 7.217 1.00 0.00 O ATOM 566 CB ASN A 36 5.807 -6.661 8.669 1.00 0.00 C ATOM 567 CG ASN A 36 6.715 -7.867 8.524 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.538 -8.147 9.395 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.568 -8.588 7.418 1.00 0.00 N ATOM 0 H ASN A 36 3.997 -4.611 7.917 1.00 0.00 H new ATOM 0 HA ASN A 36 5.870 -6.428 6.533 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.381 -5.823 9.064 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.026 -6.883 9.396 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.151 -9.411 7.265 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.872 -8.319 6.722 1.00 0.00 H new ATOM 576 N GLN A 37 2.828 -6.418 6.737 1.00 0.00 N ATOM 577 CA GLN A 37 1.564 -7.086 6.470 1.00 0.00 C ATOM 578 C GLN A 37 1.109 -6.842 5.034 1.00 0.00 C ATOM 579 O GLN A 37 1.302 -5.757 4.488 1.00 0.00 O ATOM 580 CB GLN A 37 0.500 -6.588 7.448 1.00 0.00 C ATOM 581 CG GLN A 37 -0.262 -7.707 8.135 1.00 0.00 C ATOM 582 CD GLN A 37 -1.330 -7.190 9.080 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.614 -5.993 9.118 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.926 -8.093 9.850 1.00 0.00 N ATOM 0 H GLN A 37 2.798 -5.404 6.629 1.00 0.00 H new ATOM 0 HA GLN A 37 1.706 -8.158 6.604 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.977 -5.965 8.205 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.206 -5.954 6.912 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.726 -8.342 7.381 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.438 -8.331 8.690 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.659 -9.075 9.785 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.651 -7.804 10.507 1.00 0.00 H new ATOM 593 N LYS A 38 0.505 -7.859 4.427 1.00 0.00 N ATOM 594 CA LYS A 38 0.023 -7.757 3.056 1.00 0.00 C ATOM 595 C LYS A 38 -1.482 -7.511 3.023 1.00 0.00 C ATOM 596 O LYS A 38 -2.181 -7.745 4.010 1.00 0.00 O ATOM 597 CB LYS A 38 0.359 -9.031 2.280 1.00 0.00 C ATOM 598 CG LYS A 38 1.601 -9.743 2.792 1.00 0.00 C ATOM 599 CD LYS A 38 2.127 -10.744 1.777 1.00 0.00 C ATOM 600 CE LYS A 38 1.559 -12.133 2.020 1.00 0.00 C ATOM 601 NZ LYS A 38 2.132 -13.140 1.085 1.00 0.00 N ATOM 0 H LYS A 38 0.338 -8.765 4.865 1.00 0.00 H new ATOM 0 HA LYS A 38 0.521 -6.909 2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.489 -9.714 2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.501 -8.780 1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.376 -9.010 3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.369 -10.257 3.725 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.868 -10.414 0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.215 -10.780 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.764 -12.434 3.047 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.475 -12.107 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.431 -13.888 0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.379 -12.678 0.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.986 -13.558 1.506 1.00 0.00 H new ATOM 615 N CYS A 39 -1.977 -7.033 1.885 1.00 0.00 N ATOM 616 CA CYS A 39 -3.401 -6.753 1.729 1.00 0.00 C ATOM 617 C CYS A 39 -4.041 -7.691 0.715 1.00 0.00 C ATOM 618 O CYS A 39 -3.837 -7.559 -0.494 1.00 0.00 O ATOM 619 CB CYS A 39 -3.614 -5.303 1.300 1.00 0.00 C ATOM 620 SG CYS A 39 -5.364 -4.807 1.195 1.00 0.00 S ATOM 0 H CYS A 39 -1.414 -6.832 1.058 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.879 -6.916 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.104 -4.648 2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.145 -5.151 0.328 1.00 0.00 H new ATOM 625 N CYS A 40 -4.818 -8.638 1.219 1.00 0.00 N ATOM 626 CA CYS A 40 -5.499 -9.607 0.383 1.00 0.00 C ATOM 627 C CYS A 40 -6.982 -9.268 0.258 1.00 0.00 C ATOM 628 O CYS A 40 -7.534 -8.545 1.088 1.00 0.00 O ATOM 629 CB CYS A 40 -5.329 -10.998 0.981 1.00 0.00 C ATOM 630 SG CYS A 40 -4.664 -11.001 2.677 1.00 0.00 S ATOM 0 H CYS A 40 -4.992 -8.754 2.217 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.060 -9.582 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.295 -11.503 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.665 -11.579 0.341 1.00 0.00 H new ATOM 635 N GLU A 41 -7.622 -9.797 -0.779 1.00 0.00 N ATOM 636 CA GLU A 41 -9.042 -9.550 -1.005 1.00 0.00 C ATOM 637 C GLU A 41 -9.774 -9.345 0.319 1.00 0.00 C ATOM 638 O GLU A 41 -9.974 -8.214 0.759 1.00 0.00 O ATOM 639 CB GLU A 41 -9.667 -10.715 -1.775 1.00 0.00 C ATOM 640 CG GLU A 41 -10.548 -10.276 -2.933 1.00 0.00 C ATOM 641 CD GLU A 41 -11.703 -9.400 -2.490 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.134 -9.531 -1.325 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.175 -8.582 -3.306 1.00 0.00 O ATOM 0 H GLU A 41 -7.182 -10.398 -1.475 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.139 -8.640 -1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.872 -11.355 -2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.259 -11.318 -1.087 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.943 -9.733 -3.659 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.940 -11.157 -3.441 1.00 0.00 H new ATOM 650 N TYR A 42 -10.168 -10.449 0.948 1.00 0.00 N ATOM 651 CA TYR A 42 -10.875 -10.391 2.221 1.00 0.00 C ATOM 652 C TYR A 42 -10.239 -11.334 3.238 1.00 0.00 C ATOM 653 O TYR A 42 -9.269 -12.031 2.872 1.00 0.00 O ATOM 654 CB TYR A 42 -12.348 -10.747 2.030 1.00 0.00 C ATOM 655 CG TYR A 42 -12.967 -11.424 3.233 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.266 -10.700 4.382 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.253 -12.782 3.220 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.830 -11.313 5.485 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.819 -13.403 4.318 1.00 0.00 C ATOM 660 CZ TYR A 42 -14.106 -12.664 5.447 1.00 0.00 C ATOM 661 OH TYR A 42 -14.668 -13.280 6.542 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.718 -11.370 4.390 1.00 0.00 O ATOM 0 H TYR A 42 -10.009 -11.393 0.596 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.804 -9.372 2.601 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.907 -9.838 1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.446 -11.402 1.164 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.054 -9.641 4.413 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.030 -13.363 2.338 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.053 -10.738 6.371 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.035 -14.461 4.292 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.799 -14.232 6.350 1.00 0.00 H new