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 34 THR OG1 : rot 180:sc=-0.00902 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 26 ASN : amide:sc= -7.24! C(o=-11!,f=-20!) USER MOD Set 2.2: A 28 GLN : amide:sc= -4.21! C(o=-11!,f=-13!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= 0.00583 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.3 F(o=-3.7!,f=-1.3) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 159:sc= -9.66! (180deg=-10.8!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 15:sc= -0.791 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0112 K(o=-0.011,f=-1.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -118:sc= -0.0969 (180deg=-1.48!) USER MOD Single : A 41 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.123 0.423 -2.009 1.00 1.00 N ATOM 14 CA ALA A 2 5.564 0.470 -1.808 1.00 1.00 C ATOM 15 C ALA A 2 6.221 1.213 -2.963 1.00 1.00 C ATOM 16 O ALA A 2 5.642 1.335 -4.042 1.00 1.00 O ATOM 17 CB ALA A 2 6.126 -0.945 -1.708 1.00 1.00 C ATOM 0 HA ALA A 2 5.777 0.998 -0.878 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.205 -0.898 -1.558 1.00 1.00 H new ATOM 0 HB2 ALA A 2 5.664 -1.461 -0.866 1.00 1.00 H new ATOM 0 HB3 ALA A 2 5.911 -1.488 -2.629 1.00 1.00 H new ATOM 23 N LYS A 3 7.429 1.708 -2.733 1.00 1.00 N ATOM 24 CA LYS A 3 8.160 2.439 -3.762 1.00 1.00 C ATOM 25 C LYS A 3 9.261 1.562 -4.338 1.00 1.00 C ATOM 26 O LYS A 3 9.532 0.475 -3.830 1.00 1.00 O ATOM 27 CB LYS A 3 8.764 3.710 -3.171 1.00 1.00 C ATOM 28 CG LYS A 3 7.724 4.821 -3.064 1.00 1.00 C ATOM 29 CD LYS A 3 8.333 6.092 -2.477 1.00 1.00 C ATOM 30 CE LYS A 3 8.100 6.172 -0.971 1.00 1.00 C ATOM 31 NZ LYS A 3 9.357 6.518 -0.246 1.00 1.00 N ATOM 0 H LYS A 3 7.924 1.618 -1.846 1.00 1.00 H new ATOM 0 HA LYS A 3 7.469 2.713 -4.559 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.173 3.496 -2.184 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.594 4.044 -3.794 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.312 5.034 -4.051 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.896 4.489 -2.438 1.00 1.00 H new ATOM 0 HD2 LYS A 3 9.403 6.115 -2.684 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.896 6.965 -2.962 1.00 1.00 H new ATOM 0 HE2 LYS A 3 7.337 6.921 -0.758 1.00 1.00 H new ATOM 0 HE3 LYS A 3 7.720 5.217 -0.608 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 9.167 6.565 0.775 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 10.076 5.790 -0.431 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 9.705 7.441 -0.576 1.00 1.00 H new ATOM 45 N LYS A 4 9.894 2.039 -5.403 1.00 1.00 N ATOM 46 CA LYS A 4 10.967 1.293 -6.049 1.00 1.00 C ATOM 47 C LYS A 4 12.154 1.155 -5.107 1.00 1.00 C ATOM 48 O LYS A 4 12.381 2.007 -4.248 1.00 1.00 O ATOM 49 CB LYS A 4 11.401 2.005 -7.326 1.00 1.00 C ATOM 50 CG LYS A 4 10.230 2.172 -8.289 1.00 1.00 C ATOM 51 CD LYS A 4 10.084 3.624 -8.736 1.00 1.00 C ATOM 52 CE LYS A 4 9.494 3.715 -10.140 1.00 1.00 C ATOM 53 NZ LYS A 4 8.545 4.858 -10.254 1.00 1.00 N ATOM 0 H LYS A 4 9.683 2.938 -5.837 1.00 1.00 H new ATOM 0 HA LYS A 4 10.599 0.298 -6.301 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.814 2.983 -7.078 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.195 1.437 -7.810 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.379 1.534 -9.160 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.310 1.843 -7.807 1.00 1.00 H new ATOM 0 HD2 LYS A 4 9.444 4.160 -8.035 1.00 1.00 H new ATOM 0 HD3 LYS A 4 11.058 4.113 -8.716 1.00 1.00 H new ATOM 0 HE2 LYS A 4 10.297 3.832 -10.868 1.00 1.00 H new ATOM 0 HE3 LYS A 4 8.978 2.786 -10.381 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 8.343 5.043 -11.257 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 7.660 4.625 -9.760 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 8.969 5.705 -9.824 1.00 1.00 H new ATOM 67 N ARG A 5 12.912 0.079 -5.277 1.00 1.00 N ATOM 68 CA ARG A 5 14.084 -0.171 -4.445 1.00 1.00 C ATOM 69 C ARG A 5 13.674 -0.695 -3.074 1.00 1.00 C ATOM 70 O ARG A 5 14.516 -0.874 -2.194 1.00 1.00 O ATOM 71 CB ARG A 5 14.894 1.114 -4.282 1.00 1.00 C ATOM 72 CG ARG A 5 14.946 1.908 -5.584 1.00 1.00 C ATOM 73 CD ARG A 5 14.280 3.272 -5.423 1.00 1.00 C ATOM 74 NE ARG A 5 15.164 4.329 -5.903 1.00 1.00 N ATOM 75 CZ ARG A 5 14.701 5.536 -6.215 1.00 1.00 C ATOM 76 NH1 ARG A 5 13.410 5.807 -6.086 1.00 1.00 N ATOM 77 NH2 ARG A 5 15.531 6.473 -6.655 1.00 1.00 N ATOM 0 H ARG A 5 12.737 -0.635 -5.984 1.00 1.00 H new ATOM 0 HA ARG A 5 14.696 -0.926 -4.938 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.452 1.728 -3.497 1.00 1.00 H new ATOM 0 HB3 ARG A 5 15.907 0.869 -3.962 1.00 1.00 H new ATOM 0 HG2 ARG A 5 15.983 2.040 -5.892 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.448 1.348 -6.375 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.342 3.294 -5.978 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.034 3.443 -4.375 1.00 1.00 H new ATOM 0 HE ARG A 5 16.161 4.138 -6.002 1.00 1.00 H new ATOM 0 HH11 ARG A 5 12.770 5.089 -5.747 1.00 1.00 H new ATOM 0 HH12 ARG A 5 13.057 6.733 -6.326 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.525 6.268 -6.754 1.00 1.00 H new ATOM 0 HH22 ARG A 5 15.175 7.398 -6.894 1.00 1.00 H new ATOM 91 N ASN A 6 12.381 -0.941 -2.893 1.00 1.00 N ATOM 92 CA ASN A 6 11.873 -1.445 -1.626 1.00 1.00 C ATOM 93 C ASN A 6 11.897 -2.965 -1.624 1.00 1.00 C ATOM 94 O ASN A 6 11.237 -3.607 -2.438 1.00 1.00 O ATOM 95 CB ASN A 6 10.451 -0.947 -1.406 1.00 1.00 C ATOM 96 CG ASN A 6 10.461 0.533 -1.046 1.00 1.00 C ATOM 97 OD1 ASN A 6 10.952 1.359 -1.962 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.031 0.922 0.039 1.00 1.00 N flip ATOM 0 H ASN A 6 11.668 -0.799 -3.608 1.00 1.00 H new ATOM 0 HA ASN A 6 12.507 -1.081 -0.818 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.859 -1.105 -2.307 1.00 1.00 H new ATOM 0 HB3 ASN A 6 9.977 -1.519 -0.609 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.663 0.250 0.712 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.043 1.917 0.265 1.00 1.00 H new ATOM 105 N TRP A 7 12.667 -3.538 -0.708 1.00 1.00 N ATOM 106 CA TRP A 7 12.783 -4.987 -0.609 1.00 1.00 C ATOM 107 C TRP A 7 11.405 -5.634 -0.575 1.00 1.00 C ATOM 108 O TRP A 7 10.429 -5.024 -0.138 1.00 1.00 O ATOM 109 CB TRP A 7 13.574 -5.365 0.634 1.00 1.00 C ATOM 110 CG TRP A 7 15.046 -5.455 0.365 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.649 -5.798 -0.815 1.00 1.00 C ATOM 112 CD2 TRP A 7 16.108 -5.190 1.299 1.00 1.00 C ATOM 113 NE1 TRP A 7 17.005 -5.754 -0.645 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.320 -5.389 0.628 1.00 1.00 C ATOM 115 CE3 TRP A 7 16.145 -4.805 2.635 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.544 -5.214 1.252 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.365 -4.628 3.271 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.557 -4.830 2.584 1.00 1.00 C ATOM 0 H TRP A 7 13.220 -3.022 -0.024 1.00 1.00 H new ATOM 0 HA TRP A 7 13.313 -5.353 -1.489 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.394 -4.626 1.415 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.217 -6.323 1.012 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.138 -6.060 -1.730 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.687 -5.966 -1.373 1.00 1.00 H new ATOM 0 HE3 TRP A 7 15.225 -4.644 3.177 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.467 -5.373 0.714 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.389 -4.331 4.309 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.499 -4.687 3.092 1.00 1.00 H new ATOM 129 N CYS A 8 11.337 -6.873 -1.046 1.00 1.00 N ATOM 130 CA CYS A 8 10.086 -7.622 -1.084 1.00 1.00 C ATOM 131 C CYS A 8 10.049 -8.649 0.041 1.00 1.00 C ATOM 132 O CYS A 8 11.091 -9.092 0.526 1.00 1.00 O ATOM 133 CB CYS A 8 9.957 -8.327 -2.432 1.00 1.00 C ATOM 134 SG CYS A 8 8.266 -8.336 -3.049 1.00 1.00 S ATOM 0 H CYS A 8 12.141 -7.384 -1.410 1.00 1.00 H new ATOM 0 HA CYS A 8 9.254 -6.931 -0.952 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.603 -7.834 -3.159 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.310 -9.354 -2.336 1.00 1.00 H new ATOM 209 N CYS A 14 3.126 -2.994 -4.331 1.00 1.00 N ATOM 210 CA CYS A 14 3.992 -1.918 -4.804 1.00 1.00 C ATOM 211 C CYS A 14 3.159 -0.954 -5.635 1.00 1.00 C ATOM 212 O CYS A 14 1.977 -1.199 -5.877 1.00 1.00 O ATOM 213 CB CYS A 14 5.147 -2.467 -5.649 1.00 1.00 C ATOM 214 SG CYS A 14 5.997 -3.851 -4.869 1.00 1.00 S ATOM 0 HA CYS A 14 4.423 -1.405 -3.944 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.762 -2.784 -6.618 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.864 -1.668 -5.837 1.00 1.00 H new ATOM 219 N CYS A 15 3.763 0.143 -6.066 1.00 1.00 N ATOM 220 CA CYS A 15 3.053 1.137 -6.862 1.00 1.00 C ATOM 221 C CYS A 15 3.310 0.923 -8.349 1.00 1.00 C ATOM 222 O CYS A 15 4.365 1.288 -8.867 1.00 1.00 O ATOM 223 CB CYS A 15 3.487 2.534 -6.435 1.00 1.00 C ATOM 224 SG CYS A 15 2.700 3.046 -4.897 1.00 1.00 S ATOM 0 H CYS A 15 4.740 0.369 -5.880 1.00 1.00 H new ATOM 0 HA CYS A 15 1.982 1.029 -6.692 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.570 2.555 -6.313 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.241 3.246 -7.223 1.00 1.00 H new ATOM 0 HG CYS A 15 3.105 4.239 -4.578 1.00 1.00 H new ATOM 229 N CYS A 16 2.335 0.322 -9.031 1.00 1.00 N ATOM 230 CA CYS A 16 2.451 0.048 -10.462 1.00 1.00 C ATOM 231 C CYS A 16 3.121 1.213 -11.177 1.00 1.00 C ATOM 232 O CYS A 16 2.981 2.368 -10.775 1.00 1.00 O ATOM 233 CB CYS A 16 1.073 -0.219 -11.068 1.00 1.00 C ATOM 234 SG CYS A 16 -0.188 0.919 -10.467 1.00 1.00 S ATOM 0 H CYS A 16 1.456 0.016 -8.615 1.00 1.00 H new ATOM 0 HA CYS A 16 3.069 -0.841 -10.591 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.138 -0.142 -12.153 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.772 -1.241 -10.838 1.00 1.00 H new ATOM 239 N PRO A 17 3.865 0.912 -12.251 1.00 1.00 N ATOM 240 CA PRO A 17 4.037 -0.465 -12.738 1.00 1.00 C ATOM 241 C PRO A 17 5.027 -1.262 -11.895 1.00 1.00 C ATOM 242 O PRO A 17 5.404 -2.378 -12.255 1.00 1.00 O ATOM 243 CB PRO A 17 4.555 -0.287 -14.158 1.00 1.00 C ATOM 244 CG PRO A 17 5.211 1.056 -14.184 1.00 1.00 C ATOM 245 CD PRO A 17 4.593 1.885 -13.080 1.00 1.00 C ATOM 0 HA PRO A 17 3.107 -1.031 -12.686 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.263 -1.074 -14.418 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.741 -0.339 -14.881 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.287 0.960 -14.035 1.00 1.00 H new ATOM 0 HG3 PRO A 17 5.064 1.536 -15.152 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.355 2.407 -12.502 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.922 2.644 -13.482 1.00 1.00 H new ATOM 253 N MET A 18 5.443 -0.690 -10.770 1.00 1.00 N ATOM 254 CA MET A 18 6.384 -1.349 -9.875 1.00 1.00 C ATOM 255 C MET A 18 5.784 -2.642 -9.337 1.00 1.00 C ATOM 256 O MET A 18 4.647 -2.661 -8.869 1.00 1.00 O ATOM 257 CB MET A 18 6.728 -0.417 -8.722 1.00 1.00 C ATOM 258 CG MET A 18 7.491 0.810 -9.212 1.00 1.00 C ATOM 259 SD MET A 18 6.935 2.325 -8.414 1.00 1.00 S ATOM 260 CE MET A 18 6.870 1.800 -6.695 1.00 1.00 C ATOM 0 H MET A 18 5.141 0.232 -10.456 1.00 1.00 H new ATOM 0 HA MET A 18 7.292 -1.590 -10.428 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.813 -0.103 -8.220 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.328 -0.952 -7.986 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.556 0.672 -9.023 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.368 0.904 -10.291 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.912 2.674 -6.046 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.941 1.258 -6.515 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.717 1.148 -6.481 1.00 1.00 H new ATOM 270 N LYS A 19 6.556 -3.721 -9.406 1.00 1.00 N ATOM 271 CA LYS A 19 6.097 -5.019 -8.924 1.00 1.00 C ATOM 272 C LYS A 19 7.249 -5.786 -8.290 1.00 1.00 C ATOM 273 O LYS A 19 8.416 -5.539 -8.594 1.00 1.00 O ATOM 274 CB LYS A 19 5.509 -5.826 -10.077 1.00 1.00 C ATOM 275 CG LYS A 19 6.604 -6.342 -11.007 1.00 1.00 C ATOM 276 CD LYS A 19 6.504 -7.853 -11.194 1.00 1.00 C ATOM 277 CE LYS A 19 5.264 -8.228 -11.999 1.00 1.00 C ATOM 278 NZ LYS A 19 5.535 -9.381 -12.903 1.00 1.00 N ATOM 0 H LYS A 19 7.501 -3.723 -9.790 1.00 1.00 H new ATOM 0 HA LYS A 19 5.326 -4.858 -8.171 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.938 -6.666 -9.682 1.00 1.00 H new ATOM 0 HB3 LYS A 19 4.813 -5.205 -10.641 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.525 -5.847 -11.975 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.582 -6.088 -10.598 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.396 -8.219 -11.703 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.470 -8.341 -10.220 1.00 1.00 H new ATOM 0 HE2 LYS A 19 4.449 -8.479 -11.320 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.936 -7.371 -12.587 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.674 -9.613 -13.437 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.297 -9.131 -13.566 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.824 -10.205 -12.338 1.00 1.00 H new ATOM 292 N CYS A 20 6.914 -6.721 -7.409 1.00 1.00 N ATOM 293 CA CYS A 20 7.919 -7.528 -6.730 1.00 1.00 C ATOM 294 C CYS A 20 8.842 -8.189 -7.748 1.00 1.00 C ATOM 295 O CYS A 20 8.455 -9.144 -8.423 1.00 1.00 O ATOM 296 CB CYS A 20 7.235 -8.592 -5.875 1.00 1.00 C ATOM 297 SG CYS A 20 8.379 -9.413 -4.754 1.00 1.00 S ATOM 0 H CYS A 20 5.952 -6.939 -7.148 1.00 1.00 H new ATOM 0 HA CYS A 20 8.516 -6.882 -6.087 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.434 -8.130 -5.298 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.772 -9.334 -6.525 1.00 1.00 H new ATOM 302 N VAL A 21 10.060 -7.671 -7.857 1.00 1.00 N ATOM 303 CA VAL A 21 11.043 -8.203 -8.798 1.00 1.00 C ATOM 304 C VAL A 21 12.116 -8.997 -8.061 1.00 1.00 C ATOM 305 O VAL A 21 12.235 -8.912 -6.839 1.00 1.00 O ATOM 306 CB VAL A 21 11.684 -7.058 -9.577 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.736 -7.586 -10.546 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.617 -6.266 -10.329 1.00 1.00 C ATOM 0 H VAL A 21 10.393 -6.881 -7.304 1.00 1.00 H new ATOM 0 HA VAL A 21 10.535 -8.872 -9.493 1.00 1.00 H new ATOM 0 HB VAL A 21 12.177 -6.394 -8.867 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.180 -6.753 -11.091 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.513 -8.111 -9.989 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.269 -8.273 -11.252 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.089 -5.452 -10.880 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.099 -6.924 -11.026 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.900 -5.855 -9.618 1.00 1.00 H new ATOM 318 N TYR A 22 12.890 -9.771 -8.815 1.00 1.00 N ATOM 319 CA TYR A 22 13.955 -10.591 -8.244 1.00 1.00 C ATOM 320 C TYR A 22 15.317 -10.104 -8.727 1.00 1.00 C ATOM 321 O TYR A 22 15.501 -9.824 -9.912 1.00 1.00 O ATOM 322 CB TYR A 22 13.752 -12.048 -8.650 1.00 1.00 C ATOM 323 CG TYR A 22 14.480 -13.017 -7.753 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.856 -12.948 -7.625 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.771 -13.981 -7.057 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.522 -13.841 -6.802 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.437 -14.874 -6.234 1.00 1.00 C ATOM 328 CZ TYR A 22 15.809 -14.799 -6.111 1.00 1.00 C ATOM 329 OH TYR A 22 16.470 -15.686 -5.293 1.00 1.00 O ATOM 0 H TYR A 22 12.799 -9.848 -9.828 1.00 1.00 H new ATOM 0 HA TYR A 22 13.921 -10.509 -7.158 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.687 -12.278 -8.636 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.094 -12.184 -9.676 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.411 -12.197 -8.167 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.697 -14.037 -7.156 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.596 -13.788 -6.701 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.884 -15.626 -5.691 1.00 1.00 H new ATOM 0 HH TYR A 22 17.380 -15.362 -5.127 1.00 1.00 H new ATOM 339 N ALA A 23 16.271 -10.009 -7.806 1.00 1.00 N ATOM 340 CA ALA A 23 17.619 -9.559 -8.142 1.00 1.00 C ATOM 341 C ALA A 23 18.509 -10.760 -8.464 1.00 1.00 C ATOM 342 O ALA A 23 18.381 -11.364 -9.528 1.00 1.00 O ATOM 343 CB ALA A 23 18.201 -8.749 -6.983 1.00 1.00 C ATOM 0 H ALA A 23 16.136 -10.237 -6.821 1.00 1.00 H new ATOM 0 HA ALA A 23 17.574 -8.920 -9.024 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.207 -8.416 -7.240 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.570 -7.881 -6.792 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.242 -9.371 -6.089 1.00 1.00 H new ATOM 349 N TRP A 24 19.402 -11.113 -7.540 1.00 1.00 N ATOM 350 CA TRP A 24 20.298 -12.248 -7.728 1.00 1.00 C ATOM 351 C TRP A 24 20.740 -12.775 -6.373 1.00 1.00 C ATOM 352 O TRP A 24 20.282 -13.826 -5.923 1.00 1.00 O ATOM 353 CB TRP A 24 21.514 -11.841 -8.558 1.00 1.00 C ATOM 354 CG TRP A 24 21.822 -10.375 -8.469 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.070 -9.345 -8.965 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.978 -9.772 -7.852 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.699 -8.165 -8.680 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.859 -8.386 -8.005 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.097 -10.272 -7.183 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.812 -7.506 -7.518 1.00 1.00 C ATOM 361 CZ3 TRP A 24 25.056 -9.397 -6.692 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.915 -8.026 -6.858 1.00 1.00 C ATOM 0 H TRP A 24 19.523 -10.626 -6.652 1.00 1.00 H new ATOM 0 HA TRP A 24 19.766 -13.033 -8.265 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.382 -12.410 -8.224 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.341 -12.107 -9.601 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.134 -9.447 -9.494 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.346 -7.244 -8.939 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.216 -11.337 -7.048 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.698 -6.440 -7.649 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.921 -9.787 -6.176 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.671 -7.359 -6.470 1.00 1.00 H new ATOM 373 N TYR A 25 21.619 -12.028 -5.716 1.00 1.00 N ATOM 374 CA TYR A 25 22.112 -12.401 -4.403 1.00 1.00 C ATOM 375 C TYR A 25 21.141 -11.923 -3.324 1.00 1.00 C ATOM 376 O TYR A 25 21.441 -11.981 -2.132 1.00 1.00 O ATOM 377 CB TYR A 25 23.494 -11.793 -4.182 1.00 1.00 C ATOM 378 CG TYR A 25 23.447 -10.394 -3.614 1.00 1.00 C ATOM 379 CD1 TYR A 25 23.033 -9.337 -4.406 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.819 -10.167 -2.300 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.991 -8.055 -3.883 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.777 -8.885 -1.779 1.00 1.00 C ATOM 383 CZ TYR A 25 23.363 -7.835 -2.573 1.00 1.00 C ATOM 384 OH TYR A 25 23.321 -6.561 -2.055 1.00 1.00 O ATOM 0 H TYR A 25 22.005 -11.156 -6.077 1.00 1.00 H new ATOM 0 HA TYR A 25 22.190 -13.487 -4.343 1.00 1.00 H new ATOM 0 HB2 TYR A 25 24.061 -12.433 -3.506 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.031 -11.775 -5.130 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.743 -9.512 -5.431 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.142 -10.991 -1.681 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.668 -7.229 -4.500 1.00 1.00 H new ATOM 0 HE2 TYR A 25 24.067 -8.707 -0.754 1.00 1.00 H new ATOM 0 HH TYR A 25 23.613 -6.578 -1.120 1.00 1.00 H new ATOM 394 N ASN A 26 19.974 -11.449 -3.757 1.00 1.00 N ATOM 395 CA ASN A 26 18.949 -10.957 -2.846 1.00 1.00 C ATOM 396 C ASN A 26 17.587 -11.477 -3.272 1.00 1.00 C ATOM 397 O ASN A 26 16.848 -10.797 -3.982 1.00 1.00 O ATOM 398 CB ASN A 26 18.938 -9.431 -2.851 1.00 1.00 C ATOM 399 CG ASN A 26 19.729 -8.892 -1.670 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.155 -8.441 -0.679 1.00 1.00 O ATOM 401 ND2 ASN A 26 21.050 -8.936 -1.775 1.00 1.00 N ATOM 0 H ASN A 26 19.716 -11.396 -4.742 1.00 1.00 H new ATOM 0 HA ASN A 26 19.171 -11.311 -1.839 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.366 -9.061 -3.783 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.911 -9.068 -2.805 1.00 1.00 H new ATOM 0 HD21 ASN A 26 21.634 -8.587 -1.015 1.00 1.00 H new ATOM 0 HD22 ASN A 26 21.482 -9.319 -2.616 1.00 1.00 H new ATOM 408 N GLU A 27 17.260 -12.689 -2.843 1.00 1.00 N ATOM 409 CA GLU A 27 15.984 -13.302 -3.190 1.00 1.00 C ATOM 410 C GLU A 27 14.826 -12.444 -2.698 1.00 1.00 C ATOM 411 O GLU A 27 13.710 -12.541 -3.208 1.00 1.00 O ATOM 412 CB GLU A 27 15.888 -14.697 -2.583 1.00 1.00 C ATOM 413 CG GLU A 27 14.527 -15.327 -2.866 1.00 1.00 C ATOM 414 CD GLU A 27 14.343 -16.583 -2.026 1.00 1.00 C ATOM 415 OE1 GLU A 27 15.171 -17.509 -2.150 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.370 -16.638 -1.245 1.00 1.00 O ATOM 0 H GLU A 27 17.860 -13.267 -2.255 1.00 1.00 H new ATOM 0 HA GLU A 27 15.925 -13.380 -4.276 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.677 -15.329 -2.991 1.00 1.00 H new ATOM 0 HB3 GLU A 27 16.049 -14.640 -1.506 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.734 -14.613 -2.643 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.446 -15.574 -3.925 1.00 1.00 H new ATOM 423 N GLN A 28 15.093 -11.602 -1.705 1.00 1.00 N ATOM 424 CA GLN A 28 14.067 -10.730 -1.151 1.00 1.00 C ATOM 425 C GLN A 28 13.503 -9.824 -2.238 1.00 1.00 C ATOM 426 O GLN A 28 12.390 -9.315 -2.118 1.00 1.00 O ATOM 427 CB GLN A 28 14.653 -9.894 -0.016 1.00 1.00 C ATOM 428 CG GLN A 28 15.902 -9.138 -0.461 1.00 1.00 C ATOM 429 CD GLN A 28 16.881 -9.015 0.699 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.870 -9.746 0.770 1.00 1.00 O ATOM 431 NE2 GLN A 28 16.607 -8.089 1.611 1.00 1.00 N ATOM 0 H GLN A 28 16.010 -11.506 -1.269 1.00 1.00 H new ATOM 0 HA GLN A 28 13.257 -11.343 -0.756 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.905 -9.185 0.338 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.900 -10.543 0.824 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.375 -9.660 -1.293 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.627 -8.147 -0.822 1.00 1.00 H new ATOM 0 HE21 GLN A 28 15.776 -7.506 1.512 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.227 -7.961 2.410 1.00 1.00 H new ATOM 440 N GLY A 29 14.275 -9.631 -3.302 1.00 1.00 N ATOM 441 CA GLY A 29 13.854 -8.789 -4.418 1.00 1.00 C ATOM 442 C GLY A 29 13.382 -7.428 -3.923 1.00 1.00 C ATOM 443 O GLY A 29 13.627 -7.056 -2.778 1.00 1.00 O ATOM 0 H GLY A 29 15.199 -10.048 -3.416 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.683 -8.660 -5.114 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.050 -9.280 -4.966 1.00 1.00 H new ATOM 447 N SER A 30 12.703 -6.688 -4.796 1.00 1.00 N ATOM 448 CA SER A 30 12.191 -5.364 -4.451 1.00 1.00 C ATOM 449 C SER A 30 11.255 -4.855 -5.537 1.00 1.00 C ATOM 450 O SER A 30 11.287 -5.332 -6.669 1.00 1.00 O ATOM 451 CB SER A 30 13.343 -4.385 -4.265 1.00 1.00 C ATOM 452 OG SER A 30 14.355 -4.621 -5.234 1.00 1.00 O ATOM 0 H SER A 30 12.494 -6.983 -5.750 1.00 1.00 H new ATOM 0 HA SER A 30 11.636 -5.444 -3.516 1.00 1.00 H new ATOM 0 HB2 SER A 30 12.977 -3.362 -4.354 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.759 -4.489 -3.263 1.00 1.00 H new ATOM 0 HG SER A 30 15.088 -3.984 -5.103 1.00 1.00 H new ATOM 458 N CYS A 31 10.426 -3.878 -5.187 1.00 1.00 N ATOM 459 CA CYS A 31 9.485 -3.302 -6.135 1.00 1.00 C ATOM 460 C CYS A 31 10.241 -2.600 -7.257 1.00 1.00 C ATOM 461 O CYS A 31 10.995 -1.654 -7.013 1.00 1.00 O ATOM 462 CB CYS A 31 8.565 -2.308 -5.428 1.00 1.00 C ATOM 463 SG CYS A 31 7.664 -3.044 -4.048 1.00 1.00 S ATOM 0 H CYS A 31 10.388 -3.470 -4.253 1.00 1.00 H new ATOM 0 HA CYS A 31 8.879 -4.103 -6.559 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.157 -1.469 -5.063 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.852 -1.905 -6.147 1.00 1.00 H new ATOM 468 N GLN A 32 10.040 -3.068 -8.485 1.00 1.00 N ATOM 469 CA GLN A 32 10.705 -2.487 -9.649 1.00 1.00 C ATOM 470 C GLN A 32 9.805 -2.586 -10.874 1.00 1.00 C ATOM 471 O GLN A 32 9.186 -3.621 -11.118 1.00 1.00 O ATOM 472 CB GLN A 32 12.021 -3.211 -9.918 1.00 1.00 C ATOM 473 CG GLN A 32 13.049 -2.918 -8.830 1.00 1.00 C ATOM 474 CD GLN A 32 14.297 -3.766 -9.043 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.292 -4.706 -9.838 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.369 -3.433 -8.333 1.00 1.00 N ATOM 0 H GLN A 32 9.421 -3.849 -8.701 1.00 1.00 H new ATOM 0 HA GLN A 32 10.911 -1.437 -9.443 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.843 -4.285 -9.973 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.416 -2.904 -10.886 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.312 -1.860 -8.844 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.621 -3.127 -7.850 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.328 -2.646 -7.686 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.234 -3.964 -8.435 1.00 1.00 H new ATOM 485 N SER A 33 9.738 -1.506 -11.647 1.00 1.00 N ATOM 486 CA SER A 33 8.914 -1.477 -12.849 1.00 1.00 C ATOM 487 C SER A 33 9.310 -2.610 -13.786 1.00 1.00 C ATOM 488 O SER A 33 10.395 -3.177 -13.664 1.00 1.00 O ATOM 489 CB SER A 33 9.073 -0.135 -13.555 1.00 1.00 C ATOM 490 OG SER A 33 10.272 -0.120 -14.318 1.00 1.00 O ATOM 0 H SER A 33 10.245 -0.640 -11.462 1.00 1.00 H new ATOM 0 HA SER A 33 7.870 -1.607 -12.564 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.217 0.045 -14.206 1.00 1.00 H new ATOM 0 HB3 SER A 33 9.091 0.670 -12.821 1.00 1.00 H new ATOM 0 HG SER A 33 10.363 0.746 -14.768 1.00 1.00 H new ATOM 496 N THR A 34 8.424 -2.935 -14.721 1.00 1.00 N ATOM 497 CA THR A 34 8.679 -4.002 -15.680 1.00 1.00 C ATOM 498 C THR A 34 7.961 -3.725 -16.996 1.00 1.00 C ATOM 499 O THR A 34 6.902 -3.096 -17.012 1.00 1.00 O ATOM 500 CB THR A 34 8.221 -5.341 -15.109 1.00 1.00 C ATOM 501 OG1 THR A 34 6.921 -5.214 -14.554 1.00 1.00 O ATOM 502 CG2 THR A 34 9.196 -5.841 -14.049 1.00 1.00 C ATOM 0 H THR A 34 7.521 -2.474 -14.835 1.00 1.00 H new ATOM 0 HA THR A 34 9.751 -4.043 -15.872 1.00 1.00 H new ATOM 0 HB THR A 34 8.194 -6.069 -15.920 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.634 -6.078 -14.191 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.848 -6.797 -13.657 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.183 -5.969 -14.494 1.00 1.00 H new ATOM 0 HG23 THR A 34 9.255 -5.116 -13.238 1.00 1.00 H new ATOM 510 N ILE A 35 8.540 -4.196 -18.096 1.00 1.00 N ATOM 511 CA ILE A 35 7.951 -3.995 -19.416 1.00 1.00 C ATOM 512 C ILE A 35 6.579 -4.650 -19.483 1.00 1.00 C ATOM 513 O ILE A 35 5.669 -4.140 -20.135 1.00 1.00 O ATOM 514 CB ILE A 35 8.857 -4.582 -20.490 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.322 -4.302 -20.167 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.497 -4.016 -21.859 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.083 -5.596 -19.897 1.00 1.00 C ATOM 0 H ILE A 35 9.416 -4.719 -18.100 1.00 1.00 H new ATOM 0 HA ILE A 35 7.842 -2.925 -19.590 1.00 1.00 H new ATOM 0 HB ILE A 35 8.709 -5.662 -20.512 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.786 -3.771 -20.998 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.387 -3.650 -19.296 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.154 -4.446 -22.615 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.462 -4.264 -22.095 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.617 -2.933 -21.848 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.124 -5.365 -19.670 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.633 -6.113 -19.050 1.00 1.00 H new ATOM 0 HD13 ILE A 35 11.037 -6.236 -20.778 1.00 1.00 H new ATOM 529 N SER A 36 6.437 -5.781 -18.801 1.00 1.00 N ATOM 530 CA SER A 36 5.174 -6.504 -18.776 1.00 1.00 C ATOM 531 C SER A 36 4.107 -5.644 -18.117 1.00 1.00 C ATOM 532 O SER A 36 2.919 -5.770 -18.416 1.00 1.00 O ATOM 533 CB SER A 36 5.339 -7.810 -18.011 1.00 1.00 C ATOM 534 OG SER A 36 5.286 -7.574 -16.611 1.00 1.00 O ATOM 0 H SER A 36 7.183 -6.216 -18.258 1.00 1.00 H new ATOM 0 HA SER A 36 4.869 -6.731 -19.797 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.553 -8.509 -18.298 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.290 -8.274 -18.272 1.00 1.00 H new ATOM 0 HG SER A 36 5.392 -8.422 -16.132 1.00 1.00 H new ATOM 540 N ALA A 37 4.542 -4.763 -17.223 1.00 1.00 N ATOM 541 CA ALA A 37 3.633 -3.868 -16.519 1.00 1.00 C ATOM 542 C ALA A 37 2.966 -2.919 -17.505 1.00 1.00 C ATOM 543 O ALA A 37 1.967 -2.276 -17.184 1.00 1.00 O ATOM 544 CB ALA A 37 4.396 -3.071 -15.464 1.00 1.00 C ATOM 0 H ALA A 37 5.523 -4.650 -16.968 1.00 1.00 H new ATOM 0 HA ALA A 37 2.865 -4.463 -16.026 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.708 -2.405 -14.943 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.850 -3.756 -14.748 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.176 -2.482 -15.947 1.00 1.00 H new ATOM 550 N LEU A 38 3.525 -2.839 -18.709 1.00 1.00 N ATOM 551 CA LEU A 38 2.987 -1.973 -19.748 1.00 1.00 C ATOM 552 C LEU A 38 1.578 -2.415 -20.117 1.00 1.00 C ATOM 553 O LEU A 38 0.710 -1.590 -20.399 1.00 1.00 O ATOM 554 CB LEU A 38 3.888 -2.022 -20.975 1.00 1.00 C ATOM 555 CG LEU A 38 5.206 -1.296 -20.723 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.103 -1.369 -21.953 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.946 0.158 -20.335 1.00 1.00 C ATOM 0 H LEU A 38 4.353 -3.366 -18.988 1.00 1.00 H new ATOM 0 HA LEU A 38 2.947 -0.950 -19.375 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.087 -3.060 -21.242 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.376 -1.568 -21.823 1.00 1.00 H new ATOM 0 HG LEU A 38 5.719 -1.789 -19.897 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.038 -0.845 -21.753 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.314 -2.412 -22.188 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.599 -0.902 -22.799 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.896 0.663 -20.158 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.413 0.660 -21.142 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.344 0.190 -19.427 1.00 1.00 H new ATOM 569 N TRP A 39 1.356 -3.726 -20.101 1.00 1.00 N ATOM 570 CA TRP A 39 0.048 -4.284 -20.422 1.00 1.00 C ATOM 571 C TRP A 39 -0.971 -3.810 -19.396 1.00 1.00 C ATOM 572 O TRP A 39 -2.175 -3.797 -19.654 1.00 1.00 O ATOM 573 CB TRP A 39 0.115 -5.808 -20.430 1.00 1.00 C ATOM 574 CG TRP A 39 1.458 -6.327 -20.847 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.039 -7.503 -20.460 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.399 -5.682 -21.733 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.266 -7.605 -21.054 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.518 -6.518 -21.834 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.401 -4.482 -22.448 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.615 -6.190 -22.613 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.496 -4.147 -23.231 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.594 -4.994 -23.313 1.00 1.00 C ATOM 0 H TRP A 39 2.066 -4.421 -19.869 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.254 -3.944 -21.413 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.121 -6.183 -19.434 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.646 -6.197 -21.106 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.600 -8.232 -19.794 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.906 -8.389 -20.930 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.552 -3.817 -22.391 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.467 -6.851 -22.674 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.495 -3.218 -23.782 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.438 -4.718 -23.927 1.00 1.00 H new ATOM 593 N LYS A 40 -0.469 -3.411 -18.233 1.00 1.00 N ATOM 594 CA LYS A 40 -1.309 -2.917 -17.150 1.00 1.00 C ATOM 595 C LYS A 40 -0.800 -1.559 -16.690 1.00 1.00 C ATOM 596 O LYS A 40 -0.791 -1.256 -15.498 1.00 1.00 O ATOM 597 CB LYS A 40 -1.287 -3.900 -15.984 1.00 1.00 C ATOM 598 CG LYS A 40 0.145 -4.219 -15.563 1.00 1.00 C ATOM 599 CD LYS A 40 0.179 -5.282 -14.470 1.00 1.00 C ATOM 600 CE LYS A 40 -0.040 -4.666 -13.090 1.00 1.00 C ATOM 601 NZ LYS A 40 -1.492 -4.550 -12.775 1.00 1.00 N ATOM 0 H LYS A 40 0.527 -3.421 -18.015 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.334 -2.816 -17.508 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.833 -3.480 -15.139 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.799 -4.819 -16.269 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.712 -4.565 -16.427 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.632 -3.312 -15.206 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.590 -6.030 -14.663 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.139 -5.799 -14.492 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.451 -5.278 -12.334 1.00 1.00 H new ATOM 0 HE3 LYS A 40 0.423 -3.680 -13.052 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 -1.741 -3.548 -12.648 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 -2.050 -4.949 -13.557 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 -1.700 -5.072 -11.900 1.00 1.00 H new ATOM 615 N LYS A 41 -0.366 -0.751 -17.652 1.00 1.00 N ATOM 616 CA LYS A 41 0.166 0.579 -17.371 1.00 1.00 C ATOM 617 C LYS A 41 -0.534 1.203 -16.169 1.00 1.00 C ATOM 618 O LYS A 41 -1.739 1.457 -16.200 1.00 1.00 O ATOM 619 CB LYS A 41 -0.003 1.470 -18.596 1.00 1.00 C ATOM 620 CG LYS A 41 1.309 1.610 -19.364 1.00 1.00 C ATOM 621 CD LYS A 41 2.044 2.889 -18.977 1.00 1.00 C ATOM 622 CE LYS A 41 2.967 2.658 -17.783 1.00 1.00 C ATOM 623 NZ LYS A 41 2.499 3.413 -16.585 1.00 1.00 N ATOM 0 H LYS A 41 -0.373 -0.997 -18.642 1.00 1.00 H new ATOM 0 HA LYS A 41 1.226 0.485 -17.135 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.767 1.051 -19.251 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.353 2.455 -18.287 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.945 0.748 -19.163 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.107 1.614 -20.435 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.626 3.247 -19.826 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.321 3.668 -18.735 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.008 1.594 -17.552 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.980 2.968 -18.038 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 3.028 3.097 -15.747 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 2.659 4.430 -16.732 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 1.484 3.239 -16.440 1.00 1.00 H new ATOM 637 N CYS A 42 0.237 1.451 -15.115 1.00 1.00 N ATOM 638 CA CYS A 42 -0.289 2.052 -13.892 1.00 1.00 C ATOM 639 C CYS A 42 -1.039 3.339 -14.214 1.00 1.00 C ATOM 640 O CYS A 42 -0.386 4.399 -14.313 1.00 0.00 O ATOM 641 CB CYS A 42 0.862 2.348 -12.934 1.00 1.00 C ATOM 642 SG CYS A 42 0.300 2.713 -11.261 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.277 3.285 -14.364 1.00 0.00 O ATOM 0 H CYS A 42 1.235 1.244 -15.083 1.00 1.00 H new ATOM 0 HA CYS A 42 -0.982 1.354 -13.423 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.536 1.492 -12.907 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.436 3.194 -13.313 1.00 1.00 H new