USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 275 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 19 LYS NZ :NH3+ -119:sc= -0.0217 (180deg=-0.273) USER MOD Set 1.2: A 34 THR OG1 : rot -150:sc= 1 USER MOD Set 1.3: A 36 SER OG : rot -48:sc= 1.13 USER MOD Set 2.1: A 4 LYS NZ :NH3+ -154:sc= -0.115 (180deg=-0.468) USER MOD Set 2.2: A 33 SER OG : rot 49:sc= 0.093 USER MOD Set 3.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 32 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Set 4.1: A 25 TYR OH : rot 180:sc=0.000557 USER MOD Set 4.2: A 26 ASN : amide:sc= -4.87! C(o=-17!,f=-17!) USER MOD Set 4.3: A 28 GLN : amide:sc= -12.3! C(o=-17!,f=-18!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.44 F(o=-2.3,f=-0.44) USER MOD Single : A 15 CYS SG : rot 105:sc= 0.23 USER MOD Single : A 18 MET CE :methyl -122:sc= -11.7! (180deg=-18.7!) USER MOD Single : A 22 TYR OH : rot 15:sc= -1.48 USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.265) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.529 0.667 -1.729 1.00 1.00 N ATOM 14 CA ALA A 2 5.880 1.186 -1.543 1.00 1.00 C ATOM 15 C ALA A 2 6.399 1.804 -2.834 1.00 1.00 C ATOM 16 O ALA A 2 5.678 1.887 -3.828 1.00 1.00 O ATOM 17 CB ALA A 2 6.812 0.062 -1.096 1.00 1.00 C ATOM 0 HA ALA A 2 5.851 1.958 -0.774 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.819 0.457 -0.959 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.454 -0.354 -0.154 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.829 -0.720 -1.855 1.00 1.00 H new ATOM 23 N LYS A 3 7.655 2.236 -2.811 1.00 1.00 N ATOM 24 CA LYS A 3 8.280 2.848 -3.978 1.00 1.00 C ATOM 25 C LYS A 3 9.265 1.876 -4.616 1.00 1.00 C ATOM 26 O LYS A 3 9.329 0.706 -4.238 1.00 1.00 O ATOM 27 CB LYS A 3 9.002 4.130 -3.572 1.00 1.00 C ATOM 28 CG LYS A 3 8.024 5.292 -3.421 1.00 1.00 C ATOM 29 CD LYS A 3 7.432 5.336 -2.015 1.00 1.00 C ATOM 30 CE LYS A 3 6.973 6.746 -1.653 1.00 1.00 C ATOM 31 NZ LYS A 3 5.712 7.103 -2.362 1.00 1.00 N ATOM 0 H LYS A 3 8.262 2.173 -1.994 1.00 1.00 H new ATOM 0 HA LYS A 3 7.505 3.092 -4.704 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.529 3.971 -2.631 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.754 4.379 -4.321 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.535 6.231 -3.633 1.00 1.00 H new ATOM 0 HG3 LYS A 3 7.222 5.194 -4.153 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.589 4.649 -1.951 1.00 1.00 H new ATOM 0 HD3 LYS A 3 8.175 4.996 -1.294 1.00 1.00 H new ATOM 0 HE2 LYS A 3 6.820 6.816 -0.576 1.00 1.00 H new ATOM 0 HE3 LYS A 3 7.753 7.462 -1.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 5.425 8.067 -2.096 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 5.867 7.059 -3.389 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 4.963 6.433 -2.096 1.00 1.00 H new ATOM 45 N LYS A 4 10.031 2.365 -5.586 1.00 1.00 N ATOM 46 CA LYS A 4 11.015 1.536 -6.278 1.00 1.00 C ATOM 47 C LYS A 4 12.228 1.293 -5.390 1.00 1.00 C ATOM 48 O LYS A 4 12.521 2.080 -4.489 1.00 1.00 O ATOM 49 CB LYS A 4 11.448 2.215 -7.573 1.00 1.00 C ATOM 50 CG LYS A 4 10.419 2.004 -8.680 1.00 1.00 C ATOM 51 CD LYS A 4 11.009 2.315 -10.052 1.00 1.00 C ATOM 52 CE LYS A 4 10.745 3.764 -10.452 1.00 1.00 C ATOM 53 NZ LYS A 4 9.292 4.008 -10.675 1.00 1.00 N ATOM 0 H LYS A 4 9.990 3.331 -5.912 1.00 1.00 H new ATOM 0 HA LYS A 4 10.557 0.575 -6.512 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.584 3.282 -7.399 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.413 1.818 -7.890 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.065 0.973 -8.659 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.553 2.642 -8.501 1.00 1.00 H new ATOM 0 HD2 LYS A 4 12.083 2.129 -10.039 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.578 1.645 -10.796 1.00 1.00 H new ATOM 0 HE2 LYS A 4 11.113 4.431 -9.673 1.00 1.00 H new ATOM 0 HE3 LYS A 4 11.299 3.999 -11.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 9.171 4.800 -11.337 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 8.854 3.153 -11.074 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 8.836 4.241 -9.770 1.00 1.00 H new ATOM 67 N ARG A 5 12.933 0.196 -5.651 1.00 1.00 N ATOM 68 CA ARG A 5 14.120 -0.158 -4.880 1.00 1.00 C ATOM 69 C ARG A 5 13.734 -0.673 -3.497 1.00 1.00 C ATOM 70 O ARG A 5 14.598 -0.936 -2.661 1.00 1.00 O ATOM 71 CB ARG A 5 15.032 1.058 -4.742 1.00 1.00 C ATOM 72 CG ARG A 5 15.270 1.728 -6.092 1.00 1.00 C ATOM 73 CD ARG A 5 14.626 3.111 -6.144 1.00 1.00 C ATOM 74 NE ARG A 5 15.372 3.984 -7.044 1.00 1.00 N ATOM 75 CZ ARG A 5 14.837 5.090 -7.547 1.00 1.00 C ATOM 76 NH1 ARG A 5 13.592 5.426 -7.238 1.00 1.00 N ATOM 77 NH2 ARG A 5 15.546 5.863 -8.359 1.00 1.00 N ATOM 0 H ARG A 5 12.702 -0.465 -6.393 1.00 1.00 H new ATOM 0 HA ARG A 5 14.650 -0.950 -5.409 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.585 1.774 -4.052 1.00 1.00 H new ATOM 0 HB3 ARG A 5 15.986 0.753 -4.312 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.341 1.816 -6.273 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.862 1.104 -6.887 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.593 3.026 -6.482 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.600 3.545 -5.144 1.00 1.00 H new ATOM 0 HE ARG A 5 16.330 3.738 -7.293 1.00 1.00 H new ATOM 0 HH11 ARG A 5 13.044 4.834 -6.613 1.00 1.00 H new ATOM 0 HH12 ARG A 5 13.182 6.276 -7.625 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.504 5.608 -8.598 1.00 1.00 H new ATOM 0 HH22 ARG A 5 15.133 6.712 -8.744 1.00 1.00 H new ATOM 91 N ASN A 6 12.432 -0.815 -3.259 1.00 1.00 N ATOM 92 CA ASN A 6 11.937 -1.297 -1.977 1.00 1.00 C ATOM 93 C ASN A 6 11.774 -2.811 -2.006 1.00 1.00 C ATOM 94 O ASN A 6 10.977 -3.343 -2.774 1.00 1.00 O ATOM 95 CB ASN A 6 10.599 -0.643 -1.665 1.00 1.00 C ATOM 96 CG ASN A 6 10.797 0.822 -1.303 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.114 1.641 -2.300 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.664 1.209 -0.142 1.00 1.00 N flip ATOM 0 H ASN A 6 11.702 -0.602 -3.939 1.00 1.00 H new ATOM 0 HA ASN A 6 12.658 -1.037 -1.202 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.937 -0.725 -2.527 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.115 -1.166 -0.840 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.420 0.544 0.592 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.798 2.194 0.086 1.00 1.00 H new ATOM 105 N TRP A 7 12.529 -3.501 -1.160 1.00 1.00 N ATOM 106 CA TRP A 7 12.465 -4.954 -1.089 1.00 1.00 C ATOM 107 C TRP A 7 11.017 -5.423 -1.129 1.00 1.00 C ATOM 108 O TRP A 7 10.118 -4.735 -0.646 1.00 1.00 O ATOM 109 CB TRP A 7 13.130 -5.439 0.187 1.00 1.00 C ATOM 110 CG TRP A 7 14.626 -5.444 0.094 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.387 -5.803 -0.985 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.547 -5.068 1.133 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.707 -5.666 -0.656 1.00 1.00 N ATOM 114 CE2 TRP A 7 16.841 -5.221 0.624 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.395 -4.618 2.440 1.00 1.00 C ATOM 116 CZ2 TRP A 7 17.966 -4.939 1.382 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.515 -4.333 3.209 1.00 1.00 C ATOM 118 CH2 TRP A 7 17.791 -4.492 2.683 1.00 1.00 C ATOM 0 H TRP A 7 13.193 -3.076 -0.513 1.00 1.00 H new ATOM 0 HA TRP A 7 12.992 -5.370 -1.948 1.00 1.00 H new ATOM 0 HB2 TRP A 7 12.824 -4.801 1.016 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.781 -6.446 0.414 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.008 -6.139 -1.939 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.485 -5.869 -1.284 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.407 -4.490 2.856 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 18.956 -5.064 0.969 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.393 -3.985 4.224 1.00 1.00 H new ATOM 0 HH2 TRP A 7 18.654 -4.266 3.292 1.00 1.00 H new ATOM 129 N CYS A 8 10.794 -6.601 -1.704 1.00 1.00 N ATOM 130 CA CYS A 8 9.452 -7.161 -1.800 1.00 1.00 C ATOM 131 C CYS A 8 8.949 -7.562 -0.421 1.00 1.00 C ATOM 132 O CYS A 8 7.755 -7.467 -0.133 1.00 1.00 O ATOM 133 CB CYS A 8 9.453 -8.375 -2.724 1.00 1.00 C ATOM 134 SG CYS A 8 9.609 -7.920 -4.458 1.00 1.00 S ATOM 0 H CYS A 8 11.525 -7.185 -2.110 1.00 1.00 H new ATOM 0 HA CYS A 8 8.787 -6.402 -2.212 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.275 -9.036 -2.450 1.00 1.00 H new ATOM 0 HB3 CYS A 8 8.530 -8.938 -2.581 1.00 1.00 H new ATOM 209 N CYS A 14 3.222 -3.685 -5.043 1.00 1.00 N ATOM 210 CA CYS A 14 3.781 -2.349 -4.893 1.00 1.00 C ATOM 211 C CYS A 14 2.933 -1.333 -5.639 1.00 1.00 C ATOM 212 O CYS A 14 1.773 -1.593 -5.958 1.00 1.00 O ATOM 213 CB CYS A 14 5.215 -2.317 -5.402 1.00 1.00 C ATOM 214 SG CYS A 14 6.382 -1.933 -4.085 1.00 1.00 S ATOM 0 HA CYS A 14 3.781 -2.089 -3.834 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.467 -3.282 -5.841 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.303 -1.574 -6.194 1.00 1.00 H new ATOM 219 N CYS A 15 3.508 -0.168 -5.897 1.00 1.00 N ATOM 220 CA CYS A 15 2.793 0.896 -6.584 1.00 1.00 C ATOM 221 C CYS A 15 3.022 0.807 -8.088 1.00 1.00 C ATOM 222 O CYS A 15 4.040 1.272 -8.603 1.00 1.00 O ATOM 223 CB CYS A 15 3.249 2.250 -6.041 1.00 1.00 C ATOM 224 SG CYS A 15 2.651 2.554 -4.363 1.00 1.00 S ATOM 0 H CYS A 15 4.468 0.064 -5.641 1.00 1.00 H new ATOM 0 HA CYS A 15 1.724 0.787 -6.403 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.338 2.294 -6.050 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.893 3.042 -6.700 1.00 1.00 H new ATOM 0 HG CYS A 15 3.628 2.401 -3.520 1.00 1.00 H new ATOM 229 N CYS A 16 2.066 0.197 -8.787 1.00 1.00 N ATOM 230 CA CYS A 16 2.150 0.031 -10.236 1.00 1.00 C ATOM 231 C CYS A 16 2.848 1.222 -10.877 1.00 1.00 C ATOM 232 O CYS A 16 2.733 2.354 -10.405 1.00 1.00 O ATOM 233 CB CYS A 16 0.753 -0.141 -10.825 1.00 1.00 C ATOM 234 SG CYS A 16 -0.469 0.921 -10.036 1.00 1.00 S ATOM 0 H CYS A 16 1.220 -0.192 -8.370 1.00 1.00 H new ATOM 0 HA CYS A 16 2.737 -0.863 -10.447 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.784 0.078 -11.892 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.445 -1.181 -10.722 1.00 1.00 H new ATOM 239 N PRO A 17 3.588 0.973 -11.968 1.00 1.00 N ATOM 240 CA PRO A 17 3.733 -0.370 -12.541 1.00 1.00 C ATOM 241 C PRO A 17 4.774 -1.200 -11.799 1.00 1.00 C ATOM 242 O PRO A 17 5.175 -2.269 -12.261 1.00 1.00 O ATOM 243 CB PRO A 17 4.176 -0.110 -13.973 1.00 1.00 C ATOM 244 CG PRO A 17 4.830 1.237 -13.960 1.00 1.00 C ATOM 245 CD PRO A 17 4.341 1.976 -12.733 1.00 1.00 C ATOM 0 HA PRO A 17 2.808 -0.942 -12.473 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.870 -0.878 -14.313 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.325 -0.125 -14.654 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.915 1.135 -13.937 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.581 1.792 -14.865 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.173 2.374 -12.152 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.710 2.822 -13.006 1.00 1.00 H new ATOM 253 N MET A 18 5.205 -0.699 -10.649 1.00 1.00 N ATOM 254 CA MET A 18 6.199 -1.384 -9.837 1.00 1.00 C ATOM 255 C MET A 18 5.758 -2.811 -9.545 1.00 1.00 C ATOM 256 O MET A 18 4.709 -3.036 -8.940 1.00 1.00 O ATOM 257 CB MET A 18 6.399 -0.619 -8.537 1.00 1.00 C ATOM 258 CG MET A 18 7.303 0.590 -8.752 1.00 1.00 C ATOM 259 SD MET A 18 7.942 1.252 -7.206 1.00 1.00 S ATOM 260 CE MET A 18 6.445 1.301 -6.211 1.00 1.00 C ATOM 0 H MET A 18 4.879 0.184 -10.257 1.00 1.00 H new ATOM 0 HA MET A 18 7.141 -1.424 -10.384 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.434 -0.292 -8.150 1.00 1.00 H new ATOM 0 HB3 MET A 18 6.837 -1.277 -7.787 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.136 0.307 -9.395 1.00 1.00 H new ATOM 0 HG3 MET A 18 6.747 1.368 -9.275 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.267 2.321 -5.872 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.599 0.965 -6.810 1.00 1.00 H new ATOM 0 HE3 MET A 18 6.561 0.647 -5.347 1.00 1.00 H new ATOM 270 N LYS A 19 6.566 -3.771 -9.976 1.00 1.00 N ATOM 271 CA LYS A 19 6.263 -5.182 -9.760 1.00 1.00 C ATOM 272 C LYS A 19 7.418 -5.862 -9.038 1.00 1.00 C ATOM 273 O LYS A 19 8.582 -5.537 -9.269 1.00 1.00 O ATOM 274 CB LYS A 19 6.007 -5.872 -11.097 1.00 1.00 C ATOM 275 CG LYS A 19 5.788 -7.371 -10.911 1.00 1.00 C ATOM 276 CD LYS A 19 6.059 -8.134 -12.205 1.00 1.00 C ATOM 277 CE LYS A 19 7.374 -8.903 -12.127 1.00 1.00 C ATOM 278 NZ LYS A 19 8.024 -8.999 -13.465 1.00 1.00 N ATOM 0 H LYS A 19 7.437 -3.599 -10.478 1.00 1.00 H new ATOM 0 HA LYS A 19 5.367 -5.258 -9.143 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.133 -5.431 -11.576 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.853 -5.705 -11.763 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.444 -7.742 -10.123 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.764 -7.554 -10.586 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.240 -8.827 -12.400 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.092 -7.436 -13.042 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.047 -8.407 -11.428 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.190 -9.904 -11.737 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.115 -9.999 -13.736 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.443 -8.501 -14.170 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 8.968 -8.564 -13.424 1.00 1.00 H new ATOM 292 N CYS A 20 7.090 -6.807 -8.164 1.00 1.00 N ATOM 293 CA CYS A 20 8.105 -7.531 -7.411 1.00 1.00 C ATOM 294 C CYS A 20 9.047 -8.254 -8.364 1.00 1.00 C ATOM 295 O CYS A 20 8.636 -9.151 -9.099 1.00 1.00 O ATOM 296 CB CYS A 20 7.445 -8.533 -6.470 1.00 1.00 C ATOM 297 SG CYS A 20 8.645 -9.396 -5.443 1.00 1.00 S ATOM 0 H CYS A 20 6.131 -7.089 -7.960 1.00 1.00 H new ATOM 0 HA CYS A 20 8.679 -6.817 -6.820 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.731 -8.013 -5.832 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.880 -9.260 -7.054 1.00 1.00 H new ATOM 302 N VAL A 21 10.313 -7.854 -8.349 1.00 1.00 N ATOM 303 CA VAL A 21 11.319 -8.457 -9.215 1.00 1.00 C ATOM 304 C VAL A 21 12.344 -9.223 -8.389 1.00 1.00 C ATOM 305 O VAL A 21 12.478 -9.004 -7.184 1.00 1.00 O ATOM 306 CB VAL A 21 12.013 -7.373 -10.033 1.00 1.00 C ATOM 307 CG1 VAL A 21 13.029 -7.989 -10.990 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.986 -6.549 -10.805 1.00 1.00 C ATOM 0 H VAL A 21 10.668 -7.113 -7.745 1.00 1.00 H new ATOM 0 HA VAL A 21 10.826 -9.156 -9.890 1.00 1.00 H new ATOM 0 HB VAL A 21 12.544 -6.713 -9.347 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.513 -7.199 -11.564 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.780 -8.536 -10.420 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.520 -8.672 -11.670 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.497 -5.780 -11.384 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.429 -7.200 -11.479 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.297 -6.078 -10.104 1.00 1.00 H new ATOM 318 N TYR A 22 13.066 -10.123 -9.049 1.00 1.00 N ATOM 319 CA TYR A 22 14.083 -10.933 -8.390 1.00 1.00 C ATOM 320 C TYR A 22 15.473 -10.477 -8.815 1.00 1.00 C ATOM 321 O TYR A 22 15.703 -10.166 -9.984 1.00 1.00 O ATOM 322 CB TYR A 22 13.885 -12.401 -8.756 1.00 1.00 C ATOM 323 CG TYR A 22 14.547 -13.345 -7.784 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.925 -13.349 -7.648 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.777 -14.212 -7.028 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.530 -14.219 -6.756 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.384 -15.080 -6.138 1.00 1.00 C ATOM 328 CZ TYR A 22 15.757 -15.080 -6.006 1.00 1.00 C ATOM 329 OH TYR A 22 16.360 -15.944 -5.120 1.00 1.00 O ATOM 0 H TYR A 22 12.964 -10.310 -10.046 1.00 1.00 H new ATOM 0 HA TYR A 22 13.989 -10.814 -7.311 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.818 -12.619 -8.796 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.284 -12.578 -9.755 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.528 -12.674 -8.237 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.702 -14.211 -7.133 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.605 -14.223 -6.648 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.784 -15.756 -5.548 1.00 1.00 H new ATOM 0 HH TYR A 22 17.287 -15.663 -4.969 1.00 1.00 H new ATOM 339 N ALA A 23 16.400 -10.442 -7.864 1.00 1.00 N ATOM 340 CA ALA A 23 17.768 -10.026 -8.147 1.00 1.00 C ATOM 341 C ALA A 23 18.671 -11.250 -8.289 1.00 1.00 C ATOM 342 O ALA A 23 18.643 -11.932 -9.313 1.00 1.00 O ATOM 343 CB ALA A 23 18.274 -9.106 -7.038 1.00 1.00 C ATOM 0 H ALA A 23 16.229 -10.697 -6.891 1.00 1.00 H new ATOM 0 HA ALA A 23 17.786 -9.476 -9.088 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.297 -8.800 -7.258 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.636 -8.224 -6.978 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.250 -9.636 -6.086 1.00 1.00 H new ATOM 349 N TRP A 24 19.466 -11.536 -7.258 1.00 1.00 N ATOM 350 CA TRP A 24 20.362 -12.687 -7.277 1.00 1.00 C ATOM 351 C TRP A 24 20.726 -13.081 -5.854 1.00 1.00 C ATOM 352 O TRP A 24 20.218 -14.069 -5.324 1.00 1.00 O ATOM 353 CB TRP A 24 21.625 -12.371 -8.077 1.00 1.00 C ATOM 354 CG TRP A 24 21.957 -10.909 -8.106 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.267 -9.921 -8.753 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.077 -10.266 -7.463 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.898 -8.728 -8.537 1.00 1.00 N ATOM 358 CE2 TRP A 24 23.000 -8.899 -7.758 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.133 -10.714 -6.668 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.935 -7.991 -7.288 1.00 1.00 C ATOM 361 CZ3 TRP A 24 25.072 -9.810 -6.193 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.974 -8.460 -6.501 1.00 1.00 C ATOM 0 H TRP A 24 19.506 -10.985 -6.400 1.00 1.00 H new ATOM 0 HA TRP A 24 19.851 -13.521 -7.758 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.465 -12.919 -7.649 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.499 -12.728 -9.099 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.370 -10.061 -9.339 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.585 -7.831 -8.909 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.219 -11.762 -6.423 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.856 -6.941 -7.530 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.887 -10.160 -5.577 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.714 -7.770 -6.124 1.00 1.00 H new ATOM 373 N TYR A 25 21.603 -12.300 -5.237 1.00 1.00 N ATOM 374 CA TYR A 25 22.031 -12.559 -3.873 1.00 1.00 C ATOM 375 C TYR A 25 20.982 -12.056 -2.882 1.00 1.00 C ATOM 376 O TYR A 25 21.186 -12.107 -1.670 1.00 1.00 O ATOM 377 CB TYR A 25 23.375 -11.881 -3.615 1.00 1.00 C ATOM 378 CG TYR A 25 23.248 -10.461 -3.117 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.787 -9.468 -3.962 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.595 -10.151 -1.813 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.674 -8.165 -3.503 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.481 -8.850 -1.355 1.00 1.00 C ATOM 383 CZ TYR A 25 23.022 -7.863 -2.204 1.00 1.00 C ATOM 384 OH TYR A 25 22.910 -6.569 -1.749 1.00 1.00 O ATOM 0 H TYR A 25 22.032 -11.479 -5.664 1.00 1.00 H new ATOM 0 HA TYR A 25 22.145 -13.634 -3.736 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.933 -12.465 -2.884 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.957 -11.884 -4.537 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.515 -9.708 -4.979 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.955 -10.926 -1.152 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.314 -7.388 -4.162 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.750 -8.608 -0.337 1.00 1.00 H new ATOM 0 HH TYR A 25 23.194 -6.526 -0.812 1.00 1.00 H new ATOM 394 N ASN A 26 19.860 -11.569 -3.408 1.00 1.00 N ATOM 395 CA ASN A 26 18.779 -11.055 -2.577 1.00 1.00 C ATOM 396 C ASN A 26 17.438 -11.558 -3.091 1.00 1.00 C ATOM 397 O ASN A 26 16.744 -10.854 -3.822 1.00 1.00 O ATOM 398 CB ASN A 26 18.793 -9.531 -2.589 1.00 1.00 C ATOM 399 CG ASN A 26 19.583 -8.997 -1.404 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.437 -9.479 -0.280 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.419 -7.997 -1.654 1.00 1.00 N ATOM 0 H ASN A 26 19.678 -11.521 -4.410 1.00 1.00 H new ATOM 0 HA ASN A 26 18.924 -11.408 -1.556 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.234 -9.173 -3.519 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.772 -9.152 -2.554 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.974 -7.595 -0.898 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.506 -7.630 -2.602 1.00 1.00 H new ATOM 408 N GLU A 27 17.079 -12.778 -2.709 1.00 1.00 N ATOM 409 CA GLU A 27 15.816 -13.368 -3.138 1.00 1.00 C ATOM 410 C GLU A 27 14.649 -12.503 -2.682 1.00 1.00 C ATOM 411 O GLU A 27 13.530 -12.646 -3.173 1.00 1.00 O ATOM 412 CB GLU A 27 15.671 -14.775 -2.571 1.00 1.00 C ATOM 413 CG GLU A 27 14.286 -15.343 -2.867 1.00 1.00 C ATOM 414 CD GLU A 27 14.326 -16.866 -2.853 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.896 -17.438 -1.900 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.787 -17.484 -3.795 1.00 1.00 O ATOM 0 H GLU A 27 17.642 -13.377 -2.105 1.00 1.00 H new ATOM 0 HA GLU A 27 15.811 -13.424 -4.227 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.434 -15.424 -3.000 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.838 -14.756 -1.494 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.572 -14.984 -2.126 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.941 -14.990 -3.839 1.00 1.00 H new ATOM 423 N GLN A 28 14.918 -11.602 -1.741 1.00 1.00 N ATOM 424 CA GLN A 28 13.893 -10.710 -1.219 1.00 1.00 C ATOM 425 C GLN A 28 13.363 -9.805 -2.326 1.00 1.00 C ATOM 426 O GLN A 28 12.343 -9.137 -2.160 1.00 1.00 O ATOM 427 CB GLN A 28 14.469 -9.871 -0.084 1.00 1.00 C ATOM 428 CG GLN A 28 15.512 -8.878 -0.593 1.00 1.00 C ATOM 429 CD GLN A 28 16.178 -8.168 0.577 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.399 -8.017 0.612 1.00 1.00 O ATOM 431 NE2 GLN A 28 15.374 -7.730 1.540 1.00 1.00 N ATOM 0 H GLN A 28 15.840 -11.472 -1.325 1.00 1.00 H new ATOM 0 HA GLN A 28 13.066 -11.308 -0.836 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.664 -9.331 0.415 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.922 -10.526 0.660 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.263 -9.400 -1.186 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.039 -8.148 -1.249 1.00 1.00 H new ATOM 0 HE21 GLN A 28 14.367 -7.877 1.470 1.00 1.00 H new ATOM 0 HE22 GLN A 28 15.764 -7.247 2.349 1.00 1.00 H new ATOM 440 N GLY A 29 14.061 -9.791 -3.459 1.00 1.00 N ATOM 441 CA GLY A 29 13.663 -8.975 -4.601 1.00 1.00 C ATOM 442 C GLY A 29 13.268 -7.573 -4.162 1.00 1.00 C ATOM 443 O GLY A 29 13.383 -7.223 -2.988 1.00 1.00 O ATOM 0 H GLY A 29 14.908 -10.338 -3.610 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.485 -8.918 -5.315 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.826 -9.448 -5.115 1.00 1.00 H new ATOM 447 N SER A 30 12.798 -6.775 -5.115 1.00 1.00 N ATOM 448 CA SER A 30 12.379 -5.407 -4.833 1.00 1.00 C ATOM 449 C SER A 30 11.424 -4.911 -5.908 1.00 1.00 C ATOM 450 O SER A 30 11.324 -5.499 -6.983 1.00 1.00 O ATOM 451 CB SER A 30 13.595 -4.489 -4.759 1.00 1.00 C ATOM 452 OG SER A 30 14.540 -4.838 -5.759 1.00 1.00 O ATOM 0 H SER A 30 12.698 -7.053 -6.091 1.00 1.00 H new ATOM 0 HA SER A 30 11.864 -5.395 -3.872 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.284 -3.452 -4.889 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.055 -4.563 -3.773 1.00 1.00 H new ATOM 0 HG SER A 30 15.314 -4.240 -5.701 1.00 1.00 H new ATOM 458 N CYS A 31 10.720 -3.829 -5.608 1.00 1.00 N ATOM 459 CA CYS A 31 9.762 -3.252 -6.537 1.00 1.00 C ATOM 460 C CYS A 31 10.470 -2.484 -7.642 1.00 1.00 C ATOM 461 O CYS A 31 11.282 -1.597 -7.375 1.00 1.00 O ATOM 462 CB CYS A 31 8.827 -2.316 -5.787 1.00 1.00 C ATOM 463 SG CYS A 31 7.954 -3.143 -4.451 1.00 1.00 S ATOM 0 H CYS A 31 10.796 -3.331 -4.721 1.00 1.00 H new ATOM 0 HA CYS A 31 9.191 -4.062 -6.991 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.401 -1.483 -5.381 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.103 -1.895 -6.484 1.00 1.00 H new ATOM 468 N GLN A 32 10.150 -2.824 -8.883 1.00 1.00 N ATOM 469 CA GLN A 32 10.744 -2.160 -10.036 1.00 1.00 C ATOM 470 C GLN A 32 9.773 -2.174 -11.207 1.00 1.00 C ATOM 471 O GLN A 32 9.273 -3.230 -11.599 1.00 1.00 O ATOM 472 CB GLN A 32 12.049 -2.850 -10.420 1.00 1.00 C ATOM 473 CG GLN A 32 13.187 -2.419 -9.495 1.00 1.00 C ATOM 474 CD GLN A 32 14.486 -3.101 -9.899 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.772 -3.263 -11.086 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.275 -3.503 -8.909 1.00 1.00 N ATOM 0 H GLN A 32 9.481 -3.557 -9.118 1.00 1.00 H new ATOM 0 HA GLN A 32 10.959 -1.124 -9.776 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.922 -3.931 -10.368 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.303 -2.608 -11.452 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.309 -1.337 -9.537 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.941 -2.672 -8.464 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.997 -3.347 -7.940 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.159 -3.967 -9.118 1.00 1.00 H new ATOM 485 N SER A 33 9.505 -0.997 -11.762 1.00 1.00 N ATOM 486 CA SER A 33 8.591 -0.875 -12.891 1.00 1.00 C ATOM 487 C SER A 33 9.149 -1.627 -14.094 1.00 1.00 C ATOM 488 O SER A 33 10.042 -1.136 -14.784 1.00 1.00 O ATOM 489 CB SER A 33 8.393 0.595 -13.241 1.00 1.00 C ATOM 490 OG SER A 33 9.623 1.298 -13.137 1.00 1.00 O ATOM 0 H SER A 33 9.908 -0.114 -11.448 1.00 1.00 H new ATOM 0 HA SER A 33 7.628 -1.307 -12.619 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.000 0.685 -14.254 1.00 1.00 H new ATOM 0 HB3 SER A 33 7.655 1.039 -12.572 1.00 1.00 H new ATOM 0 HG SER A 33 10.322 0.807 -13.617 1.00 1.00 H new ATOM 496 N THR A 34 8.627 -2.825 -14.331 1.00 1.00 N ATOM 497 CA THR A 34 9.082 -3.653 -15.439 1.00 1.00 C ATOM 498 C THR A 34 8.274 -3.362 -16.697 1.00 1.00 C ATOM 499 O THR A 34 7.158 -2.847 -16.625 1.00 1.00 O ATOM 500 CB THR A 34 8.943 -5.125 -15.068 1.00 1.00 C ATOM 501 OG1 THR A 34 7.601 -5.546 -15.251 1.00 1.00 O ATOM 502 CG2 THR A 34 9.371 -5.360 -13.622 1.00 1.00 C ATOM 0 H THR A 34 7.887 -3.244 -13.769 1.00 1.00 H new ATOM 0 HA THR A 34 10.128 -3.422 -15.639 1.00 1.00 H new ATOM 0 HB THR A 34 9.594 -5.708 -15.719 1.00 1.00 H new ATOM 0 HG1 THR A 34 7.393 -6.261 -14.614 1.00 1.00 H new ATOM 0 HG21 THR A 34 9.264 -6.417 -13.378 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.412 -5.063 -13.498 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.743 -4.768 -12.956 1.00 1.00 H new ATOM 510 N ILE A 35 8.843 -3.703 -17.851 1.00 1.00 N ATOM 511 CA ILE A 35 8.173 -3.486 -19.128 1.00 1.00 C ATOM 512 C ILE A 35 6.886 -4.293 -19.183 1.00 1.00 C ATOM 513 O ILE A 35 5.899 -3.868 -19.782 1.00 1.00 O ATOM 514 CB ILE A 35 9.086 -3.886 -20.280 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.521 -3.445 -20.002 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.590 -3.283 -21.589 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.441 -4.649 -19.824 1.00 1.00 C ATOM 0 H ILE A 35 9.766 -4.130 -17.927 1.00 1.00 H new ATOM 0 HA ILE A 35 7.935 -2.427 -19.222 1.00 1.00 H new ATOM 0 HB ILE A 35 9.069 -4.972 -20.371 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.881 -2.827 -20.825 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.547 -2.827 -19.104 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.254 -3.579 -22.401 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.582 -3.642 -21.796 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.579 -2.196 -21.508 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.456 -4.305 -19.627 1.00 1.00 H new ATOM 0 HD12 ILE A 35 11.093 -5.252 -18.985 1.00 1.00 H new ATOM 0 HD13 ILE A 35 11.432 -5.252 -20.732 1.00 1.00 H new ATOM 529 N SER A 36 6.901 -5.461 -18.547 1.00 1.00 N ATOM 530 CA SER A 36 5.733 -6.326 -18.512 1.00 1.00 C ATOM 531 C SER A 36 4.607 -5.625 -17.768 1.00 1.00 C ATOM 532 O SER A 36 3.428 -5.861 -18.033 1.00 1.00 O ATOM 533 CB SER A 36 6.080 -7.639 -17.822 1.00 1.00 C ATOM 534 OG SER A 36 6.059 -7.477 -16.412 1.00 1.00 O ATOM 0 H SER A 36 7.712 -5.828 -18.049 1.00 1.00 H new ATOM 0 HA SER A 36 5.410 -6.541 -19.531 1.00 1.00 H new ATOM 0 HB2 SER A 36 5.369 -8.411 -18.116 1.00 1.00 H new ATOM 0 HB3 SER A 36 7.066 -7.975 -18.141 1.00 1.00 H new ATOM 0 HG SER A 36 6.561 -6.671 -16.168 1.00 1.00 H new ATOM 540 N ALA A 37 4.984 -4.752 -16.839 1.00 1.00 N ATOM 541 CA ALA A 37 4.017 -3.999 -16.053 1.00 1.00 C ATOM 542 C ALA A 37 3.225 -3.064 -16.957 1.00 1.00 C ATOM 543 O ALA A 37 2.180 -2.544 -16.567 1.00 1.00 O ATOM 544 CB ALA A 37 4.737 -3.196 -14.973 1.00 1.00 C ATOM 0 H ALA A 37 5.958 -4.549 -16.613 1.00 1.00 H new ATOM 0 HA ALA A 37 3.328 -4.696 -15.576 1.00 1.00 H new ATOM 0 HB1 ALA A 37 4.007 -2.635 -14.389 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.282 -3.875 -14.317 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.437 -2.503 -15.440 1.00 1.00 H new ATOM 550 N LEU A 38 3.731 -2.854 -18.169 1.00 1.00 N ATOM 551 CA LEU A 38 3.076 -1.988 -19.137 1.00 1.00 C ATOM 552 C LEU A 38 1.705 -2.546 -19.490 1.00 1.00 C ATOM 553 O LEU A 38 0.755 -1.796 -19.711 1.00 1.00 O ATOM 554 CB LEU A 38 3.935 -1.878 -20.391 1.00 1.00 C ATOM 555 CG LEU A 38 5.233 -1.130 -20.108 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.119 -1.104 -21.350 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.936 0.291 -19.636 1.00 1.00 C ATOM 0 H LEU A 38 4.598 -3.276 -18.503 1.00 1.00 H new ATOM 0 HA LEU A 38 2.950 -0.996 -18.703 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.162 -2.875 -20.768 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.378 -1.361 -21.172 1.00 1.00 H new ATOM 0 HG LEU A 38 5.767 -1.655 -19.316 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.041 -0.566 -21.128 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.358 -2.125 -21.648 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.592 -0.603 -22.162 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.873 0.812 -19.438 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.381 0.823 -20.409 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.341 0.254 -18.723 1.00 1.00 H new ATOM 569 N TRP A 39 1.608 -3.871 -19.530 1.00 1.00 N ATOM 570 CA TRP A 39 0.350 -4.537 -19.844 1.00 1.00 C ATOM 571 C TRP A 39 -0.693 -4.175 -18.796 1.00 1.00 C ATOM 572 O TRP A 39 -1.896 -4.275 -19.036 1.00 1.00 O ATOM 573 CB TRP A 39 0.553 -6.050 -19.884 1.00 1.00 C ATOM 574 CG TRP A 39 1.920 -6.438 -20.362 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.610 -7.574 -20.038 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.771 -5.687 -21.255 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.819 -7.552 -20.678 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.951 -6.423 -21.425 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.646 -4.468 -21.924 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.987 -5.976 -22.229 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.680 -4.015 -22.731 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.840 -4.763 -22.883 1.00 1.00 C ATOM 0 H TRP A 39 2.386 -4.505 -19.349 1.00 1.00 H new ATOM 0 HA TRP A 39 0.003 -4.207 -20.823 1.00 1.00 H new ATOM 0 HB2 TRP A 39 0.391 -6.461 -18.887 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.196 -6.496 -20.538 1.00 1.00 H new ATOM 0 HD1 TRP A 39 2.258 -8.359 -19.385 1.00 1.00 H new ATOM 0 HE1 TRP A 39 4.526 -8.284 -20.605 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.747 -3.879 -21.814 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.889 -6.560 -22.343 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.582 -3.071 -23.246 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.634 -4.396 -23.516 1.00 1.00 H new ATOM 593 N LYS A 40 -0.214 -3.742 -17.634 1.00 1.00 N ATOM 594 CA LYS A 40 -1.084 -3.345 -16.534 1.00 1.00 C ATOM 595 C LYS A 40 -0.763 -1.916 -16.119 1.00 1.00 C ATOM 596 O LYS A 40 -0.765 -1.585 -14.932 1.00 1.00 O ATOM 597 CB LYS A 40 -0.889 -4.287 -15.350 1.00 1.00 C ATOM 598 CG LYS A 40 0.594 -4.518 -15.069 1.00 1.00 C ATOM 599 CD LYS A 40 0.798 -5.615 -14.028 1.00 1.00 C ATOM 600 CE LYS A 40 1.017 -5.025 -12.639 1.00 1.00 C ATOM 601 NZ LYS A 40 -0.278 -4.673 -11.991 1.00 1.00 N ATOM 0 H LYS A 40 0.782 -3.657 -17.430 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.123 -3.399 -16.860 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.369 -3.868 -14.465 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.376 -5.240 -15.556 1.00 1.00 H new ATOM 0 HG2 LYS A 40 1.103 -4.792 -15.993 1.00 1.00 H new ATOM 0 HG3 LYS A 40 1.048 -3.592 -14.718 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.071 -6.272 -14.014 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.656 -6.228 -14.305 1.00 1.00 H new ATOM 0 HE2 LYS A 40 1.554 -5.741 -12.018 1.00 1.00 H new ATOM 0 HE3 LYS A 40 1.643 -4.136 -12.714 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 -0.126 -4.517 -10.974 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 -0.657 -3.805 -12.421 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 -0.956 -5.450 -12.125 1.00 1.00 H new ATOM 615 N LYS A 41 -0.479 -1.076 -17.110 1.00 1.00 N ATOM 616 CA LYS A 41 -0.143 0.324 -16.871 1.00 1.00 C ATOM 617 C LYS A 41 -0.897 0.866 -15.664 1.00 1.00 C ATOM 618 O LYS A 41 -2.120 1.009 -15.693 1.00 1.00 O ATOM 619 CB LYS A 41 -0.471 1.156 -18.107 1.00 1.00 C ATOM 620 CG LYS A 41 -0.190 2.637 -17.869 1.00 1.00 C ATOM 621 CD LYS A 41 1.016 3.108 -18.676 1.00 1.00 C ATOM 622 CE LYS A 41 2.309 2.959 -17.876 1.00 1.00 C ATOM 623 NZ LYS A 41 3.095 4.225 -17.878 1.00 1.00 N ATOM 0 H LYS A 41 -0.475 -1.344 -18.094 1.00 1.00 H new ATOM 0 HA LYS A 41 0.925 0.390 -16.665 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.119 0.803 -18.953 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -1.520 1.021 -18.371 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -1.066 3.224 -18.144 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -0.010 2.810 -16.808 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.087 2.531 -19.598 1.00 1.00 H new ATOM 0 HD3 LYS A 41 0.880 4.151 -18.962 1.00 1.00 H new ATOM 0 HE2 LYS A 41 2.074 2.676 -16.850 1.00 1.00 H new ATOM 0 HE3 LYS A 41 2.910 2.154 -18.299 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 3.967 4.093 -17.327 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 3.339 4.481 -18.856 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 2.528 4.986 -17.452 1.00 1.00 H new ATOM 637 N CYS A 42 -0.156 1.169 -14.603 1.00 1.00 N ATOM 638 CA CYS A 42 -0.742 1.702 -13.378 1.00 1.00 C ATOM 639 C CYS A 42 -1.859 2.685 -13.709 1.00 1.00 C ATOM 640 O CYS A 42 -1.556 3.774 -14.239 1.00 0.00 O ATOM 641 CB CYS A 42 0.338 2.400 -12.555 1.00 1.00 C ATOM 642 SG CYS A 42 -0.190 2.742 -10.868 1.00 1.00 S ATOM 643 OXT CYS A 42 -3.035 2.363 -13.438 1.00 0.00 O ATOM 0 H CYS A 42 0.857 1.054 -14.567 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.162 0.879 -12.800 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.232 1.777 -12.533 1.00 1.00 H new ATOM 0 HB3 CYS A 42 0.613 3.335 -13.042 1.00 1.00 H new