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 121:sc= 0.248 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.275 USER MOD Set 2.1: A 26 ASN : amide:sc= -6.33! C(o=-14!,f=-20!) USER MOD Set 2.2: A 28 GLN :FLIP amide:sc= -7.45! C(o=-18!,f=-14!) USER MOD Set 3.1: A 19 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.053) USER MOD Set 3.2: A 40 LYS NZ :NH3+ -144:sc= -0.527 (180deg=-1.75) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.797 F(o=-2.7!,f=-0.8) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 174:sc= -10.1! (180deg=-10.8!) USER MOD Single : A 22 TYR OH : rot 24:sc= -1.19 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=-0.00144 K(o=-0.0014,f=-1.9) USER MOD Single : A 33 SER OG : rot 49:sc= 0.0904 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.553 -0.064 -1.776 1.00 1.00 N ATOM 14 CA ALA A 2 5.953 0.305 -1.619 1.00 1.00 C ATOM 15 C ALA A 2 6.425 1.077 -2.843 1.00 1.00 C ATOM 16 O ALA A 2 5.732 1.130 -3.858 1.00 1.00 O ATOM 17 CB ALA A 2 6.807 -0.945 -1.428 1.00 1.00 C ATOM 0 HA ALA A 2 6.056 0.938 -0.738 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.852 -0.657 -1.312 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.476 -1.479 -0.537 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.704 -1.593 -2.299 1.00 1.00 H new ATOM 23 N LYS A 3 7.606 1.673 -2.743 1.00 1.00 N ATOM 24 CA LYS A 3 8.167 2.439 -3.848 1.00 1.00 C ATOM 25 C LYS A 3 9.274 1.643 -4.524 1.00 1.00 C ATOM 26 O LYS A 3 9.587 0.526 -4.111 1.00 1.00 O ATOM 27 CB LYS A 3 8.720 3.767 -3.338 1.00 1.00 C ATOM 28 CG LYS A 3 7.605 4.788 -3.133 1.00 1.00 C ATOM 29 CD LYS A 3 6.885 5.090 -4.444 1.00 1.00 C ATOM 30 CE LYS A 3 6.751 6.593 -4.666 1.00 1.00 C ATOM 31 NZ LYS A 3 6.001 6.890 -5.919 1.00 1.00 N ATOM 0 H LYS A 3 8.193 1.641 -1.910 1.00 1.00 H new ATOM 0 HA LYS A 3 7.379 2.639 -4.574 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.247 3.607 -2.398 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.448 4.158 -4.049 1.00 1.00 H new ATOM 0 HG2 LYS A 3 6.891 4.409 -2.402 1.00 1.00 H new ATOM 0 HG3 LYS A 3 8.022 5.708 -2.724 1.00 1.00 H new ATOM 0 HD2 LYS A 3 7.433 4.645 -5.274 1.00 1.00 H new ATOM 0 HD3 LYS A 3 5.896 4.632 -4.433 1.00 1.00 H new ATOM 0 HE2 LYS A 3 6.238 7.044 -3.817 1.00 1.00 H new ATOM 0 HE3 LYS A 3 7.742 7.045 -4.717 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 5.926 7.920 -6.043 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 6.505 6.479 -6.731 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.048 6.478 -5.859 1.00 1.00 H new ATOM 45 N LYS A 4 9.864 2.219 -5.563 1.00 1.00 N ATOM 46 CA LYS A 4 10.937 1.556 -6.293 1.00 1.00 C ATOM 47 C LYS A 4 12.201 1.505 -5.445 1.00 1.00 C ATOM 48 O LYS A 4 12.458 2.402 -4.642 1.00 1.00 O ATOM 49 CB LYS A 4 11.214 2.297 -7.598 1.00 1.00 C ATOM 50 CG LYS A 4 9.999 2.260 -8.519 1.00 1.00 C ATOM 51 CD LYS A 4 9.674 3.646 -9.065 1.00 1.00 C ATOM 52 CE LYS A 4 9.059 3.561 -10.458 1.00 1.00 C ATOM 53 NZ LYS A 4 9.716 4.513 -11.398 1.00 1.00 N ATOM 0 H LYS A 4 9.618 3.143 -5.919 1.00 1.00 H new ATOM 0 HA LYS A 4 10.628 0.536 -6.521 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.480 3.332 -7.383 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.069 1.846 -8.101 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.188 1.576 -9.346 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.139 1.871 -7.974 1.00 1.00 H new ATOM 0 HD2 LYS A 4 8.984 4.153 -8.390 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.582 4.247 -9.102 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.156 2.545 -10.839 1.00 1.00 H new ATOM 0 HE3 LYS A 4 7.993 3.780 -10.401 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 9.277 4.432 -12.337 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 9.602 5.484 -11.045 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.729 4.287 -11.469 1.00 1.00 H new ATOM 67 N ARG A 5 12.987 0.450 -5.628 1.00 1.00 N ATOM 68 CA ARG A 5 14.229 0.277 -4.882 1.00 1.00 C ATOM 69 C ARG A 5 13.950 -0.297 -3.497 1.00 1.00 C ATOM 70 O ARG A 5 14.876 -0.646 -2.764 1.00 1.00 O ATOM 71 CB ARG A 5 14.952 1.616 -4.753 1.00 1.00 C ATOM 72 CG ARG A 5 14.861 2.424 -6.045 1.00 1.00 C ATOM 73 CD ARG A 5 14.274 3.810 -5.791 1.00 1.00 C ATOM 74 NE ARG A 5 15.162 4.842 -6.317 1.00 1.00 N ATOM 75 CZ ARG A 5 15.332 5.018 -7.623 1.00 1.00 C ATOM 76 NH1 ARG A 5 14.794 4.165 -8.485 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.040 6.047 -8.070 1.00 1.00 N ATOM 0 H ARG A 5 12.786 -0.301 -6.289 1.00 1.00 H new ATOM 0 HA ARG A 5 14.863 -0.423 -5.426 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.518 2.188 -3.933 1.00 1.00 H new ATOM 0 HB3 ARG A 5 15.999 1.444 -4.503 1.00 1.00 H new ATOM 0 HG2 ARG A 5 15.853 2.522 -6.486 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.242 1.891 -6.767 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.294 3.889 -6.262 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.126 3.959 -4.721 1.00 1.00 H new ATOM 0 HE ARG A 5 15.665 5.444 -5.665 1.00 1.00 H new ATOM 0 HH11 ARG A 5 14.249 3.373 -8.146 1.00 1.00 H new ATOM 0 HH12 ARG A 5 14.925 4.302 -9.487 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.455 6.705 -7.411 1.00 1.00 H new ATOM 0 HH22 ARG A 5 16.169 6.180 -9.073 1.00 1.00 H new ATOM 91 N ASN A 6 12.673 -0.394 -3.141 1.00 1.00 N ATOM 92 CA ASN A 6 12.278 -0.929 -1.844 1.00 1.00 C ATOM 93 C ASN A 6 12.082 -2.436 -1.934 1.00 1.00 C ATOM 94 O ASN A 6 11.289 -2.918 -2.740 1.00 1.00 O ATOM 95 CB ASN A 6 10.986 -0.261 -1.383 1.00 1.00 C ATOM 96 CG ASN A 6 11.279 1.123 -0.819 1.00 1.00 C ATOM 97 OD1 ASN A 6 10.715 2.150 -1.445 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 12.003 1.262 0.167 1.00 1.00 N flip ATOM 0 H ASN A 6 11.894 -0.109 -3.734 1.00 1.00 H new ATOM 0 HA ASN A 6 13.066 -0.722 -1.120 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.292 -0.181 -2.219 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.502 -0.875 -0.624 1.00 1.00 H new ATOM 0 HD21 ASN A 6 12.415 0.444 0.616 1.00 1.00 H new ATOM 0 HD22 ASN A 6 12.190 2.195 0.535 1.00 1.00 H new ATOM 105 N TRP A 7 12.813 -3.177 -1.109 1.00 1.00 N ATOM 106 CA TRP A 7 12.723 -4.631 -1.105 1.00 1.00 C ATOM 107 C TRP A 7 11.268 -5.083 -1.169 1.00 1.00 C ATOM 108 O TRP A 7 10.350 -4.289 -0.964 1.00 1.00 O ATOM 109 CB TRP A 7 13.390 -5.185 0.145 1.00 1.00 C ATOM 110 CG TRP A 7 14.881 -5.253 0.010 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.591 -5.658 -1.087 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.851 -4.898 1.013 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.926 -5.568 -0.803 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.121 -5.110 0.464 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.764 -4.423 2.320 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.282 -4.862 1.178 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.921 -4.172 3.043 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.171 -4.390 2.476 1.00 1.00 C ATOM 0 H TRP A 7 13.475 -2.794 -0.434 1.00 1.00 H new ATOM 0 HA TRP A 7 13.238 -5.014 -1.986 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.133 -4.559 0.999 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.000 -6.182 0.351 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.168 -5.993 -2.022 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.674 -5.811 -1.452 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.797 -4.250 2.770 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.251 -5.033 0.733 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.850 -3.804 4.056 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.063 -4.190 3.052 1.00 1.00 H new ATOM 129 N CYS A 8 11.070 -6.362 -1.462 1.00 1.00 N ATOM 130 CA CYS A 8 9.731 -6.934 -1.566 1.00 1.00 C ATOM 131 C CYS A 8 9.335 -7.608 -0.258 1.00 1.00 C ATOM 132 O CYS A 8 10.179 -8.163 0.447 1.00 1.00 O ATOM 133 CB CYS A 8 9.696 -7.948 -2.703 1.00 1.00 C ATOM 134 SG CYS A 8 8.152 -7.898 -3.624 1.00 1.00 S ATOM 0 H CYS A 8 11.824 -7.027 -1.633 1.00 1.00 H new ATOM 0 HA CYS A 8 9.021 -6.133 -1.771 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.527 -7.756 -3.382 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.841 -8.949 -2.297 1.00 1.00 H new ATOM 209 N CYS A 14 3.416 -3.860 -4.765 1.00 1.00 N ATOM 210 CA CYS A 14 4.085 -2.588 -5.015 1.00 1.00 C ATOM 211 C CYS A 14 3.131 -1.624 -5.700 1.00 1.00 C ATOM 212 O CYS A 14 1.966 -1.947 -5.934 1.00 1.00 O ATOM 213 CB CYS A 14 5.321 -2.799 -5.888 1.00 1.00 C ATOM 214 SG CYS A 14 6.385 -4.116 -5.277 1.00 1.00 S ATOM 0 HA CYS A 14 4.397 -2.166 -4.059 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.007 -3.033 -6.905 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.890 -1.870 -5.936 1.00 1.00 H new ATOM 219 N CYS A 15 3.628 -0.434 -6.012 1.00 1.00 N ATOM 220 CA CYS A 15 2.821 0.589 -6.662 1.00 1.00 C ATOM 221 C CYS A 15 3.020 0.539 -8.173 1.00 1.00 C ATOM 222 O CYS A 15 4.007 1.051 -8.699 1.00 1.00 O ATOM 223 CB CYS A 15 3.203 1.959 -6.111 1.00 1.00 C ATOM 224 SG CYS A 15 2.514 2.245 -4.470 1.00 1.00 S ATOM 0 H CYS A 15 4.590 -0.153 -5.824 1.00 1.00 H new ATOM 0 HA CYS A 15 1.767 0.405 -6.455 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.289 2.042 -6.067 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.851 2.734 -6.792 1.00 1.00 H new ATOM 0 HG CYS A 15 2.871 3.422 -4.049 1.00 1.00 H new ATOM 229 N CYS A 16 2.076 -0.096 -8.865 1.00 1.00 N ATOM 230 CA CYS A 16 2.147 -0.230 -10.317 1.00 1.00 C ATOM 231 C CYS A 16 2.722 1.030 -10.946 1.00 1.00 C ATOM 232 O CYS A 16 2.538 2.135 -10.439 1.00 1.00 O ATOM 233 CB CYS A 16 0.763 -0.523 -10.896 1.00 1.00 C ATOM 234 SG CYS A 16 -0.540 0.468 -10.141 1.00 1.00 S ATOM 0 H CYS A 16 1.253 -0.526 -8.443 1.00 1.00 H new ATOM 0 HA CYS A 16 2.808 -1.065 -10.549 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.778 -0.337 -11.970 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.534 -1.580 -10.759 1.00 1.00 H new ATOM 239 N PRO A 17 3.429 0.866 -12.074 1.00 1.00 N ATOM 240 CA PRO A 17 3.651 -0.451 -12.685 1.00 1.00 C ATOM 241 C PRO A 17 4.709 -1.255 -11.938 1.00 1.00 C ATOM 242 O PRO A 17 5.079 -2.352 -12.356 1.00 1.00 O ATOM 243 CB PRO A 17 4.114 -0.129 -14.098 1.00 1.00 C ATOM 244 CG PRO A 17 4.704 1.243 -14.024 1.00 1.00 C ATOM 245 CD PRO A 17 4.070 1.943 -12.843 1.00 1.00 C ATOM 0 HA PRO A 17 2.752 -1.067 -12.661 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.850 -0.854 -14.444 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.281 -0.160 -14.800 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.786 1.190 -13.903 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.513 1.794 -14.945 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.816 2.467 -12.245 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.342 2.686 -13.167 1.00 1.00 H new ATOM 253 N MET A 18 5.191 -0.702 -10.830 1.00 1.00 N ATOM 254 CA MET A 18 6.205 -1.362 -10.021 1.00 1.00 C ATOM 255 C MET A 18 5.726 -2.741 -9.596 1.00 1.00 C ATOM 256 O MET A 18 4.686 -2.878 -8.953 1.00 1.00 O ATOM 257 CB MET A 18 6.506 -0.516 -8.791 1.00 1.00 C ATOM 258 CG MET A 18 7.205 0.784 -9.172 1.00 1.00 C ATOM 259 SD MET A 18 6.663 2.170 -8.159 1.00 1.00 S ATOM 260 CE MET A 18 6.656 1.413 -6.527 1.00 1.00 C ATOM 0 H MET A 18 4.893 0.205 -10.472 1.00 1.00 H new ATOM 0 HA MET A 18 7.113 -1.476 -10.614 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.578 -0.292 -8.265 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.134 -1.081 -8.103 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.283 0.659 -9.067 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.010 1.005 -10.221 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.444 2.173 -5.774 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.889 0.640 -6.488 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.631 0.967 -6.328 1.00 1.00 H new ATOM 270 N LYS A 19 6.492 -3.763 -9.957 1.00 1.00 N ATOM 271 CA LYS A 19 6.150 -5.136 -9.610 1.00 1.00 C ATOM 272 C LYS A 19 7.312 -5.799 -8.889 1.00 1.00 C ATOM 273 O LYS A 19 8.468 -5.422 -9.075 1.00 1.00 O ATOM 274 CB LYS A 19 5.799 -5.922 -10.870 1.00 1.00 C ATOM 275 CG LYS A 19 4.784 -7.021 -10.567 1.00 1.00 C ATOM 276 CD LYS A 19 4.944 -8.200 -11.521 1.00 1.00 C ATOM 277 CE LYS A 19 3.671 -9.041 -11.575 1.00 1.00 C ATOM 278 NZ LYS A 19 2.626 -8.389 -12.414 1.00 1.00 N ATOM 0 H LYS A 19 7.356 -3.666 -10.491 1.00 1.00 H new ATOM 0 HA LYS A 19 5.285 -5.126 -8.947 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.394 -5.246 -11.623 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.703 -6.363 -11.291 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.910 -7.362 -9.539 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.774 -6.619 -10.648 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.184 -7.834 -12.519 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.780 -8.821 -11.199 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.901 -10.027 -11.978 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.289 -9.191 -10.565 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.006 -9.116 -12.823 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 2.061 -7.743 -11.826 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 3.081 -7.852 -13.179 1.00 1.00 H new ATOM 292 N CYS A 20 7.000 -6.790 -8.063 1.00 1.00 N ATOM 293 CA CYS A 20 8.020 -7.507 -7.310 1.00 1.00 C ATOM 294 C CYS A 20 9.031 -8.134 -8.262 1.00 1.00 C ATOM 295 O CYS A 20 8.710 -9.062 -9.004 1.00 1.00 O ATOM 296 CB CYS A 20 7.368 -8.587 -6.453 1.00 1.00 C ATOM 297 SG CYS A 20 8.457 -9.183 -5.152 1.00 1.00 S ATOM 0 H CYS A 20 6.047 -7.115 -7.898 1.00 1.00 H new ATOM 0 HA CYS A 20 8.540 -6.804 -6.660 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.456 -8.191 -6.006 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.075 -9.423 -7.088 1.00 1.00 H new ATOM 302 N VAL A 21 10.253 -7.615 -8.239 1.00 1.00 N ATOM 303 CA VAL A 21 11.320 -8.111 -9.102 1.00 1.00 C ATOM 304 C VAL A 21 12.316 -8.938 -8.296 1.00 1.00 C ATOM 305 O VAL A 21 12.507 -8.707 -7.102 1.00 1.00 O ATOM 306 CB VAL A 21 12.031 -6.934 -9.766 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.976 -7.417 -10.861 1.00 1.00 C ATOM 308 CG2 VAL A 21 11.009 -5.955 -10.341 1.00 1.00 C ATOM 0 H VAL A 21 10.531 -6.847 -7.629 1.00 1.00 H new ATOM 0 HA VAL A 21 10.885 -8.749 -9.871 1.00 1.00 H new ATOM 0 HB VAL A 21 12.623 -6.421 -9.008 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.470 -6.560 -11.319 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.725 -8.080 -10.429 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.409 -7.956 -11.619 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.529 -5.121 -10.811 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.395 -6.465 -11.083 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.373 -5.580 -9.539 1.00 1.00 H new ATOM 318 N TYR A 22 12.946 -9.906 -8.956 1.00 1.00 N ATOM 319 CA TYR A 22 13.921 -10.776 -8.308 1.00 1.00 C ATOM 320 C TYR A 22 15.329 -10.433 -8.778 1.00 1.00 C ATOM 321 O TYR A 22 15.558 -10.210 -9.968 1.00 1.00 O ATOM 322 CB TYR A 22 13.605 -12.232 -8.635 1.00 1.00 C ATOM 323 CG TYR A 22 14.222 -13.204 -7.661 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.598 -13.260 -7.512 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.414 -14.043 -6.915 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.162 -14.154 -6.618 1.00 1.00 C ATOM 327 CE2 TYR A 22 13.979 -14.936 -6.021 1.00 1.00 C ATOM 328 CZ TYR A 22 15.350 -14.988 -5.878 1.00 1.00 C ATOM 329 OH TYR A 22 15.912 -15.877 -4.990 1.00 1.00 O ATOM 0 H TYR A 22 12.797 -10.108 -9.945 1.00 1.00 H new ATOM 0 HA TYR A 22 13.867 -10.628 -7.229 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.524 -12.370 -8.642 1.00 1.00 H new ATOM 0 HB3 TYR A 22 13.961 -12.458 -9.640 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.231 -12.606 -8.093 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.341 -14.001 -7.030 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.235 -14.198 -6.500 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.348 -15.590 -5.437 1.00 1.00 H new ATOM 0 HH TYR A 22 16.796 -15.553 -4.719 1.00 1.00 H new ATOM 339 N ALA A 23 16.272 -10.394 -7.842 1.00 1.00 N ATOM 340 CA ALA A 23 17.659 -10.081 -8.167 1.00 1.00 C ATOM 341 C ALA A 23 18.470 -11.370 -8.305 1.00 1.00 C ATOM 342 O ALA A 23 18.342 -12.085 -9.298 1.00 1.00 O ATOM 343 CB ALA A 23 18.254 -9.178 -7.086 1.00 1.00 C ATOM 0 H ALA A 23 16.101 -10.575 -6.853 1.00 1.00 H new ATOM 0 HA ALA A 23 17.695 -9.551 -9.119 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.290 -8.948 -7.334 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.680 -8.253 -7.028 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.216 -9.689 -6.124 1.00 1.00 H new ATOM 349 N TRP A 24 19.295 -11.672 -7.303 1.00 1.00 N ATOM 350 CA TRP A 24 20.111 -12.882 -7.314 1.00 1.00 C ATOM 351 C TRP A 24 20.461 -13.268 -5.886 1.00 1.00 C ATOM 352 O TRP A 24 19.918 -14.228 -5.340 1.00 1.00 O ATOM 353 CB TRP A 24 21.383 -12.666 -8.132 1.00 1.00 C ATOM 354 CG TRP A 24 21.797 -11.226 -8.208 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.147 -10.217 -8.863 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.969 -10.634 -7.612 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.852 -9.057 -8.695 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.963 -9.272 -7.941 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.019 -11.123 -6.832 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.961 -8.409 -7.519 1.00 1.00 C ATOM 361 CZ3 TRP A 24 25.022 -10.263 -6.406 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.993 -8.917 -6.747 1.00 1.00 C ATOM 0 H TRP A 24 19.415 -11.093 -6.472 1.00 1.00 H new ATOM 0 HA TRP A 24 19.544 -13.689 -7.777 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.193 -13.248 -7.693 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.228 -13.047 -9.141 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.228 -10.319 -9.421 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.581 -8.153 -9.083 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.051 -12.168 -6.561 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.935 -7.363 -7.786 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.833 -10.644 -5.803 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.781 -8.261 -6.408 1.00 1.00 H new ATOM 373 N TYR A 25 21.356 -12.499 -5.280 1.00 1.00 N ATOM 374 CA TYR A 25 21.766 -12.738 -3.908 1.00 1.00 C ATOM 375 C TYR A 25 20.747 -12.130 -2.946 1.00 1.00 C ATOM 376 O TYR A 25 20.953 -12.118 -1.733 1.00 1.00 O ATOM 377 CB TYR A 25 23.147 -12.131 -3.672 1.00 1.00 C ATOM 378 CG TYR A 25 23.099 -10.676 -3.268 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.765 -9.708 -4.199 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.391 -10.310 -1.965 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.724 -8.375 -3.826 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.350 -8.976 -1.595 1.00 1.00 C ATOM 383 CZ TYR A 25 23.016 -8.015 -2.527 1.00 1.00 C ATOM 384 OH TYR A 25 22.975 -6.690 -2.158 1.00 1.00 O ATOM 0 H TYR A 25 21.812 -11.701 -5.722 1.00 1.00 H new ATOM 0 HA TYR A 25 21.816 -13.812 -3.728 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.658 -12.700 -2.895 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.740 -12.229 -4.582 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.537 -9.992 -5.216 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.651 -11.065 -1.237 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.464 -7.618 -4.551 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.579 -8.689 -0.579 1.00 1.00 H new ATOM 0 HH TYR A 25 23.205 -6.607 -1.209 1.00 1.00 H new ATOM 394 N ASN A 26 19.647 -11.623 -3.502 1.00 1.00 N ATOM 395 CA ASN A 26 18.590 -11.010 -2.710 1.00 1.00 C ATOM 396 C ASN A 26 17.235 -11.524 -3.168 1.00 1.00 C ATOM 397 O ASN A 26 16.556 -10.878 -3.963 1.00 1.00 O ATOM 398 CB ASN A 26 18.637 -9.493 -2.865 1.00 1.00 C ATOM 399 CG ASN A 26 19.350 -8.859 -1.681 1.00 1.00 C ATOM 400 OD1 ASN A 26 18.717 -8.274 -0.802 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.671 -8.975 -1.657 1.00 1.00 N ATOM 0 H ASN A 26 19.467 -11.627 -4.506 1.00 1.00 H new ATOM 0 HA ASN A 26 18.739 -11.270 -1.662 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.152 -9.232 -3.790 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.624 -9.098 -2.941 1.00 1.00 H new ATOM 0 HD21 ASN A 26 21.205 -8.570 -0.888 1.00 1.00 H new ATOM 0 HD22 ASN A 26 21.153 -9.469 -2.408 1.00 1.00 H new ATOM 408 N GLU A 27 16.848 -12.689 -2.667 1.00 1.00 N ATOM 409 CA GLU A 27 15.568 -13.285 -3.032 1.00 1.00 C ATOM 410 C GLU A 27 14.425 -12.361 -2.630 1.00 1.00 C ATOM 411 O GLU A 27 13.345 -12.402 -3.219 1.00 1.00 O ATOM 412 CB GLU A 27 15.404 -14.641 -2.354 1.00 1.00 C ATOM 413 CG GLU A 27 14.066 -15.276 -2.716 1.00 1.00 C ATOM 414 CD GLU A 27 13.762 -16.437 -1.779 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.544 -17.410 -1.762 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.741 -16.372 -1.061 1.00 1.00 O ATOM 0 H GLU A 27 17.399 -13.240 -2.009 1.00 1.00 H new ATOM 0 HA GLU A 27 15.545 -13.427 -4.112 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.217 -15.302 -2.654 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.473 -14.521 -1.273 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.273 -14.531 -2.652 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.090 -15.629 -3.747 1.00 1.00 H new ATOM 423 N GLN A 28 14.672 -11.524 -1.626 1.00 1.00 N ATOM 424 CA GLN A 28 13.668 -10.584 -1.148 1.00 1.00 C ATOM 425 C GLN A 28 13.232 -9.659 -2.278 1.00 1.00 C ATOM 426 O GLN A 28 12.194 -9.002 -2.194 1.00 1.00 O ATOM 427 CB GLN A 28 14.236 -9.769 0.009 1.00 1.00 C ATOM 428 CG GLN A 28 15.400 -8.890 -0.446 1.00 1.00 C ATOM 429 CD GLN A 28 15.962 -8.109 0.735 1.00 1.00 C ATOM 430 OE1 GLN A 28 15.081 -7.466 1.492 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 17.172 -8.087 0.957 1.00 1.00 N flip ATOM 0 H GLN A 28 15.561 -11.479 -1.128 1.00 1.00 H new ATOM 0 HA GLN A 28 12.798 -11.140 -0.799 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.451 -9.144 0.435 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.573 -10.441 0.798 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.181 -9.509 -0.887 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.064 -8.201 -1.220 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.812 -8.597 0.348 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.535 -7.559 1.750 1.00 1.00 H new ATOM 440 N GLY A 29 14.033 -9.619 -3.338 1.00 1.00 N ATOM 441 CA GLY A 29 13.742 -8.782 -4.498 1.00 1.00 C ATOM 442 C GLY A 29 13.354 -7.375 -4.072 1.00 1.00 C ATOM 443 O GLY A 29 13.478 -7.012 -2.903 1.00 1.00 O ATOM 0 H GLY A 29 14.894 -10.160 -3.418 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.615 -8.741 -5.149 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.933 -9.226 -5.078 1.00 1.00 H new ATOM 447 N SER A 30 12.881 -6.587 -5.031 1.00 1.00 N ATOM 448 CA SER A 30 12.467 -5.214 -4.767 1.00 1.00 C ATOM 449 C SER A 30 11.470 -4.755 -5.817 1.00 1.00 C ATOM 450 O SER A 30 11.391 -5.323 -6.904 1.00 1.00 O ATOM 451 CB SER A 30 13.675 -4.287 -4.759 1.00 1.00 C ATOM 452 OG SER A 30 14.592 -4.657 -5.780 1.00 1.00 O ATOM 0 H SER A 30 12.774 -6.877 -6.003 1.00 1.00 H new ATOM 0 HA SER A 30 11.991 -5.179 -3.787 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.352 -3.257 -4.908 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.167 -4.329 -3.787 1.00 1.00 H new ATOM 0 HG SER A 30 15.362 -4.051 -5.763 1.00 1.00 H new ATOM 458 N CYS A 31 10.714 -3.719 -5.487 1.00 1.00 N ATOM 459 CA CYS A 31 9.719 -3.177 -6.399 1.00 1.00 C ATOM 460 C CYS A 31 10.402 -2.388 -7.509 1.00 1.00 C ATOM 461 O CYS A 31 11.194 -1.484 -7.239 1.00 1.00 O ATOM 462 CB CYS A 31 8.761 -2.272 -5.632 1.00 1.00 C ATOM 463 SG CYS A 31 7.883 -3.148 -4.325 1.00 1.00 S ATOM 0 H CYS A 31 10.771 -3.235 -4.591 1.00 1.00 H new ATOM 0 HA CYS A 31 9.158 -3.998 -6.845 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.319 -1.442 -5.198 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.039 -1.842 -6.326 1.00 1.00 H new ATOM 468 N GLN A 32 10.099 -2.730 -8.756 1.00 1.00 N ATOM 469 CA GLN A 32 10.695 -2.043 -9.898 1.00 1.00 C ATOM 470 C GLN A 32 9.740 -2.041 -11.082 1.00 1.00 C ATOM 471 O GLN A 32 9.021 -3.012 -11.316 1.00 1.00 O ATOM 472 CB GLN A 32 12.005 -2.720 -10.286 1.00 1.00 C ATOM 473 CG GLN A 32 13.008 -2.670 -9.137 1.00 1.00 C ATOM 474 CD GLN A 32 14.280 -3.420 -9.509 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.255 -4.338 -10.330 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.394 -3.030 -8.902 1.00 1.00 N ATOM 0 H GLN A 32 9.447 -3.475 -9.002 1.00 1.00 H new ATOM 0 HA GLN A 32 10.895 -1.010 -9.614 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.815 -3.757 -10.562 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.427 -2.229 -11.163 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.246 -1.633 -8.899 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.568 -3.110 -8.242 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.367 -2.264 -8.229 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.277 -3.496 -9.109 1.00 1.00 H new ATOM 485 N SER A 33 9.740 -0.941 -11.828 1.00 1.00 N ATOM 486 CA SER A 33 8.876 -0.804 -12.994 1.00 1.00 C ATOM 487 C SER A 33 9.316 -1.760 -14.094 1.00 1.00 C ATOM 488 O SER A 33 10.317 -1.524 -14.773 1.00 1.00 O ATOM 489 CB SER A 33 8.923 0.629 -13.508 1.00 1.00 C ATOM 490 OG SER A 33 10.248 1.134 -13.439 1.00 1.00 O ATOM 0 H SER A 33 10.331 -0.130 -11.645 1.00 1.00 H new ATOM 0 HA SER A 33 7.855 -1.049 -12.703 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.566 0.665 -14.537 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.256 1.257 -12.917 1.00 1.00 H new ATOM 0 HG SER A 33 10.865 0.489 -13.843 1.00 1.00 H new ATOM 496 N THR A 34 8.569 -2.844 -14.261 1.00 1.00 N ATOM 497 CA THR A 34 8.880 -3.843 -15.273 1.00 1.00 C ATOM 498 C THR A 34 8.158 -3.533 -16.578 1.00 1.00 C ATOM 499 O THR A 34 7.076 -2.945 -16.574 1.00 1.00 O ATOM 500 CB THR A 34 8.474 -5.227 -14.775 1.00 1.00 C ATOM 501 OG1 THR A 34 7.060 -5.336 -14.748 1.00 1.00 O ATOM 502 CG2 THR A 34 9.043 -5.491 -13.385 1.00 1.00 C ATOM 0 H THR A 34 7.740 -3.053 -13.705 1.00 1.00 H new ATOM 0 HA THR A 34 9.954 -3.824 -15.459 1.00 1.00 H new ATOM 0 HB THR A 34 8.879 -5.972 -15.460 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.778 -6.077 -15.324 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.741 -6.483 -13.051 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.131 -5.436 -13.421 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.665 -4.743 -12.689 1.00 1.00 H new ATOM 510 N ILE A 35 8.757 -3.938 -17.696 1.00 1.00 N ATOM 511 CA ILE A 35 8.164 -3.710 -19.009 1.00 1.00 C ATOM 512 C ILE A 35 6.835 -4.443 -19.114 1.00 1.00 C ATOM 513 O ILE A 35 5.899 -3.963 -19.753 1.00 1.00 O ATOM 514 CB ILE A 35 9.107 -4.187 -20.107 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.550 -3.818 -19.772 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.705 -3.591 -21.451 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.399 -5.064 -19.542 1.00 1.00 C ATOM 0 H ILE A 35 9.653 -4.426 -17.717 1.00 1.00 H new ATOM 0 HA ILE A 35 7.993 -2.641 -19.133 1.00 1.00 H new ATOM 0 HB ILE A 35 9.035 -5.273 -20.174 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.976 -3.230 -20.585 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.570 -3.191 -18.880 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.389 -3.942 -22.224 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.689 -3.901 -21.697 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.749 -2.503 -21.394 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.421 -4.769 -19.305 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.986 -5.638 -18.713 1.00 1.00 H new ATOM 0 HD13 ILE A 35 11.398 -5.677 -20.443 1.00 1.00 H new ATOM 529 N SER A 36 6.757 -5.606 -18.476 1.00 1.00 N ATOM 530 CA SER A 36 5.539 -6.400 -18.486 1.00 1.00 C ATOM 531 C SER A 36 4.428 -5.628 -17.792 1.00 1.00 C ATOM 532 O SER A 36 3.250 -5.783 -18.113 1.00 1.00 O ATOM 533 CB SER A 36 5.779 -7.727 -17.776 1.00 1.00 C ATOM 534 OG SER A 36 5.709 -7.555 -16.367 1.00 1.00 O ATOM 0 H SER A 36 7.525 -6.018 -17.946 1.00 1.00 H new ATOM 0 HA SER A 36 5.246 -6.603 -19.516 1.00 1.00 H new ATOM 0 HB2 SER A 36 5.037 -8.458 -18.097 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.756 -8.123 -18.052 1.00 1.00 H new ATOM 0 HG SER A 36 5.864 -8.416 -15.924 1.00 1.00 H new ATOM 540 N ALA A 37 4.821 -4.785 -16.842 1.00 1.00 N ATOM 541 CA ALA A 37 3.871 -3.969 -16.097 1.00 1.00 C ATOM 542 C ALA A 37 3.175 -2.992 -17.036 1.00 1.00 C ATOM 543 O ALA A 37 2.138 -2.421 -16.697 1.00 1.00 O ATOM 544 CB ALA A 37 4.596 -3.204 -14.994 1.00 1.00 C ATOM 0 H ALA A 37 5.795 -4.650 -16.570 1.00 1.00 H new ATOM 0 HA ALA A 37 3.122 -4.620 -15.645 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.880 -2.596 -14.441 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.073 -3.910 -14.315 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.354 -2.558 -15.437 1.00 1.00 H new ATOM 550 N LEU A 38 3.752 -2.808 -18.220 1.00 1.00 N ATOM 551 CA LEU A 38 3.192 -1.909 -19.216 1.00 1.00 C ATOM 552 C LEU A 38 1.812 -2.394 -19.635 1.00 1.00 C ATOM 553 O LEU A 38 0.906 -1.595 -19.871 1.00 1.00 O ATOM 554 CB LEU A 38 4.114 -1.848 -20.429 1.00 1.00 C ATOM 555 CG LEU A 38 5.450 -1.200 -20.076 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.371 -1.169 -21.292 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.232 0.210 -19.536 1.00 1.00 C ATOM 0 H LEU A 38 4.612 -3.274 -18.511 1.00 1.00 H new ATOM 0 HA LEU A 38 3.100 -0.911 -18.787 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.285 -2.855 -20.810 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.632 -1.283 -21.227 1.00 1.00 H new ATOM 0 HG LEU A 38 5.927 -1.798 -19.300 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.318 -0.703 -21.019 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.553 -2.187 -21.637 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.901 -0.595 -22.090 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.195 0.658 -19.289 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.733 0.816 -20.292 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.612 0.165 -18.640 1.00 1.00 H new ATOM 569 N TRP A 39 1.657 -3.711 -19.714 1.00 1.00 N ATOM 570 CA TRP A 39 0.384 -4.311 -20.092 1.00 1.00 C ATOM 571 C TRP A 39 -0.678 -3.940 -19.067 1.00 1.00 C ATOM 572 O TRP A 39 -1.875 -3.958 -19.357 1.00 1.00 O ATOM 573 CB TRP A 39 0.526 -5.830 -20.177 1.00 1.00 C ATOM 574 CG TRP A 39 1.892 -6.259 -20.624 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.527 -7.430 -20.313 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.800 -5.517 -21.465 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.755 -7.438 -20.913 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.956 -6.292 -21.619 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.746 -4.274 -22.098 1.00 1.00 C ATOM 580 CZ2 TRP A 39 5.034 -5.863 -22.376 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.822 -3.837 -22.858 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.957 -4.626 -22.996 1.00 1.00 C ATOM 0 H TRP A 39 2.399 -4.384 -19.521 1.00 1.00 H new ATOM 0 HA TRP A 39 0.085 -3.934 -21.070 1.00 1.00 H new ATOM 0 HB2 TRP A 39 0.314 -6.266 -19.201 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.219 -6.222 -20.870 1.00 1.00 H new ATOM 0 HD1 TRP A 39 2.124 -8.219 -19.695 1.00 1.00 H new ATOM 0 HE1 TRP A 39 4.430 -8.200 -20.841 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.868 -3.653 -21.996 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.915 -6.479 -22.481 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.776 -2.875 -23.347 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.786 -4.273 -23.591 1.00 1.00 H new ATOM 593 N LYS A 40 -0.222 -3.591 -17.869 1.00 1.00 N ATOM 594 CA LYS A 40 -1.113 -3.198 -16.784 1.00 1.00 C ATOM 595 C LYS A 40 -0.765 -1.789 -16.323 1.00 1.00 C ATOM 596 O LYS A 40 -0.789 -1.490 -15.128 1.00 1.00 O ATOM 597 CB LYS A 40 -0.981 -4.175 -15.620 1.00 1.00 C ATOM 598 CG LYS A 40 0.486 -4.452 -15.297 1.00 1.00 C ATOM 599 CD LYS A 40 0.628 -5.612 -14.316 1.00 1.00 C ATOM 600 CE LYS A 40 1.191 -5.141 -12.978 1.00 1.00 C ATOM 601 NZ LYS A 40 2.659 -4.892 -13.066 1.00 1.00 N ATOM 0 H LYS A 40 0.768 -3.572 -17.624 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.143 -3.215 -17.141 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.479 -3.767 -14.741 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.485 -5.110 -15.867 1.00 1.00 H new ATOM 0 HG2 LYS A 40 1.026 -4.682 -16.216 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.943 -3.557 -14.874 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.344 -6.080 -14.160 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.283 -6.372 -14.741 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.683 -4.228 -12.668 1.00 1.00 H new ATOM 0 HE3 LYS A 40 0.992 -5.891 -12.213 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 3.112 -5.170 -12.172 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 3.060 -5.451 -13.846 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 2.830 -3.881 -13.241 1.00 1.00 H new ATOM 615 N LYS A 41 -0.432 -0.931 -17.282 1.00 1.00 N ATOM 616 CA LYS A 41 -0.065 0.452 -16.994 1.00 1.00 C ATOM 617 C LYS A 41 -0.847 0.984 -15.801 1.00 1.00 C ATOM 618 O LYS A 41 -2.071 1.104 -15.848 1.00 1.00 O ATOM 619 CB LYS A 41 -0.322 1.326 -18.218 1.00 1.00 C ATOM 620 CG LYS A 41 0.154 2.758 -17.984 1.00 1.00 C ATOM 621 CD LYS A 41 1.452 3.040 -18.734 1.00 1.00 C ATOM 622 CE LYS A 41 2.664 2.564 -17.940 1.00 1.00 C ATOM 623 NZ LYS A 41 3.935 3.066 -18.538 1.00 1.00 N ATOM 0 H LYS A 41 -0.409 -1.171 -18.273 1.00 1.00 H new ATOM 0 HA LYS A 41 0.997 0.481 -16.748 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.192 0.906 -19.082 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -1.387 1.327 -18.450 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -0.616 3.457 -18.310 1.00 1.00 H new ATOM 0 HG3 LYS A 41 0.304 2.924 -16.917 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.430 2.541 -19.703 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.538 4.109 -18.927 1.00 1.00 H new ATOM 0 HE2 LYS A 41 2.584 2.908 -16.909 1.00 1.00 H new ATOM 0 HE3 LYS A 41 2.678 1.474 -17.912 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 4.741 2.726 -17.976 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.021 2.717 -19.514 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.930 4.106 -18.542 1.00 1.00 H new ATOM 637 N CYS A 42 -0.126 1.303 -14.733 1.00 1.00 N ATOM 638 CA CYS A 42 -0.733 1.828 -13.514 1.00 1.00 C ATOM 639 C CYS A 42 -1.556 3.073 -13.824 1.00 1.00 C ATOM 640 O CYS A 42 -0.978 4.058 -14.330 1.00 0.00 O ATOM 641 CB CYS A 42 0.364 2.164 -12.510 1.00 1.00 C ATOM 642 SG CYS A 42 -0.255 2.351 -10.827 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.776 3.061 -13.562 1.00 0.00 O ATOM 0 H CYS A 42 0.888 1.206 -14.686 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.396 1.074 -13.091 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.119 1.378 -12.528 1.00 1.00 H new ATOM 0 HB3 CYS A 42 0.857 3.087 -12.815 1.00 1.00 H new