USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 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 124:sc= 0.0694 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.07 USER MOD Set 2.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Set 3.1: A 26 ASN : amide:sc= -5.83! C(o=-19!,f=-27!) USER MOD Set 3.2: A 28 GLN :FLIP amide:sc= -13.1! C(o=-23!,f=-19!) 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 : amide:sc= -1.79 X(o=-1.8,f=-1.3) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -127:sc= -11.3! (180deg=-17!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 30:sc= -0.238 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 17:sc= 0.902 USER MOD Single : A 40 LYS NZ :NH3+ 154:sc= -0.317 (180deg=-0.937) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 5.187 0.081 -1.440 1.00 1.00 N ATOM 14 CA ALA A 2 6.450 0.809 -1.414 1.00 1.00 C ATOM 15 C ALA A 2 6.725 1.434 -2.774 1.00 1.00 C ATOM 16 O ALA A 2 5.901 1.353 -3.684 1.00 1.00 O ATOM 17 CB ALA A 2 7.587 -0.133 -1.032 1.00 1.00 C ATOM 0 HA ALA A 2 6.383 1.603 -0.671 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.527 0.419 -1.015 1.00 1.00 H new ATOM 0 HB2 ALA A 2 7.395 -0.553 -0.045 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.653 -0.939 -1.763 1.00 1.00 H new ATOM 23 N LYS A 3 7.890 2.058 -2.906 1.00 1.00 N ATOM 24 CA LYS A 3 8.278 2.698 -4.158 1.00 1.00 C ATOM 25 C LYS A 3 9.322 1.851 -4.875 1.00 1.00 C ATOM 26 O LYS A 3 9.608 0.726 -4.468 1.00 1.00 O ATOM 27 CB LYS A 3 8.841 4.089 -3.880 1.00 1.00 C ATOM 28 CG LYS A 3 7.726 5.092 -3.600 1.00 1.00 C ATOM 29 CD LYS A 3 7.782 5.595 -2.160 1.00 1.00 C ATOM 30 CE LYS A 3 7.096 4.620 -1.206 1.00 1.00 C ATOM 31 NZ LYS A 3 7.928 4.372 0.005 1.00 1.00 N ATOM 0 H LYS A 3 8.583 2.135 -2.161 1.00 1.00 H new ATOM 0 HA LYS A 3 7.398 2.791 -4.794 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.517 4.046 -3.026 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.428 4.424 -4.735 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.812 5.935 -4.286 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.759 4.626 -3.787 1.00 1.00 H new ATOM 0 HD2 LYS A 3 8.821 5.731 -1.860 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.301 6.571 -2.094 1.00 1.00 H new ATOM 0 HE2 LYS A 3 6.127 5.020 -0.908 1.00 1.00 H new ATOM 0 HE3 LYS A 3 6.907 3.677 -1.720 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 7.436 3.706 0.634 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 8.843 3.968 -0.279 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 8.087 5.269 0.507 1.00 1.00 H new ATOM 45 N LYS A 4 9.891 2.398 -5.943 1.00 1.00 N ATOM 46 CA LYS A 4 10.907 1.691 -6.713 1.00 1.00 C ATOM 47 C LYS A 4 12.202 1.595 -5.917 1.00 1.00 C ATOM 48 O LYS A 4 12.534 2.493 -5.144 1.00 1.00 O ATOM 49 CB LYS A 4 11.163 2.417 -8.030 1.00 1.00 C ATOM 50 CG LYS A 4 10.062 2.126 -9.047 1.00 1.00 C ATOM 51 CD LYS A 4 10.538 2.405 -10.470 1.00 1.00 C ATOM 52 CE LYS A 4 9.652 3.442 -11.156 1.00 1.00 C ATOM 53 NZ LYS A 4 9.901 4.809 -10.616 1.00 1.00 N ATOM 0 H LYS A 4 9.666 3.328 -6.295 1.00 1.00 H new ATOM 0 HA LYS A 4 10.547 0.684 -6.923 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.221 3.491 -7.851 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.127 2.109 -8.436 1.00 1.00 H new ATOM 0 HG2 LYS A 4 9.751 1.085 -8.962 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.188 2.739 -8.826 1.00 1.00 H new ATOM 0 HD2 LYS A 4 11.568 2.760 -10.448 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.532 1.480 -11.046 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.842 3.433 -12.229 1.00 1.00 H new ATOM 0 HE3 LYS A 4 8.604 3.178 -11.015 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 9.285 5.492 -11.101 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 9.697 4.822 -9.596 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.896 5.068 -10.773 1.00 1.00 H new ATOM 67 N ARG A 5 12.933 0.502 -6.114 1.00 1.00 N ATOM 68 CA ARG A 5 14.198 0.287 -5.418 1.00 1.00 C ATOM 69 C ARG A 5 13.959 -0.221 -3.999 1.00 1.00 C ATOM 70 O ARG A 5 14.900 -0.378 -3.222 1.00 1.00 O ATOM 71 CB ARG A 5 14.996 1.586 -5.376 1.00 1.00 C ATOM 72 CG ARG A 5 14.991 2.281 -6.736 1.00 1.00 C ATOM 73 CD ARG A 5 14.261 3.620 -6.672 1.00 1.00 C ATOM 74 NE ARG A 5 15.078 4.668 -7.273 1.00 1.00 N ATOM 75 CZ ARG A 5 15.880 5.436 -6.541 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.128 5.122 -5.277 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.434 6.515 -7.074 1.00 1.00 N ATOM 0 H ARG A 5 12.671 -0.250 -6.751 1.00 1.00 H new ATOM 0 HA ARG A 5 14.765 -0.468 -5.963 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.574 2.251 -4.623 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.023 1.376 -5.076 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.017 2.439 -7.070 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.511 1.638 -7.474 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.307 3.548 -7.194 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.038 3.872 -5.635 1.00 1.00 H new ATOM 0 HE ARG A 5 15.033 4.816 -8.281 1.00 1.00 H new ATOM 0 HH11 ARG A 5 15.704 4.291 -4.865 1.00 1.00 H new ATOM 0 HH12 ARG A 5 16.743 5.712 -4.716 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.246 6.757 -8.047 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.049 7.103 -6.512 1.00 1.00 H new ATOM 91 N ASN A 6 12.697 -0.478 -3.665 1.00 1.00 N ATOM 92 CA ASN A 6 12.340 -0.970 -2.341 1.00 1.00 C ATOM 93 C ASN A 6 12.365 -2.493 -2.323 1.00 1.00 C ATOM 94 O ASN A 6 12.308 -3.131 -3.371 1.00 1.00 O ATOM 95 CB ASN A 6 10.949 -0.469 -1.968 1.00 1.00 C ATOM 96 CG ASN A 6 11.005 1.001 -1.568 1.00 1.00 C ATOM 97 OD1 ASN A 6 10.662 1.361 -0.442 1.00 1.00 O ATOM 98 ND2 ASN A 6 11.436 1.851 -2.492 1.00 1.00 N ATOM 0 H ASN A 6 11.905 -0.353 -4.295 1.00 1.00 H new ATOM 0 HA ASN A 6 13.064 -0.599 -1.615 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.271 -0.598 -2.811 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.550 -1.062 -1.145 1.00 1.00 H new ATOM 0 HD21 ASN A 6 11.493 2.847 -2.281 1.00 1.00 H new ATOM 0 HD22 ASN A 6 11.710 1.508 -3.413 1.00 1.00 H new ATOM 105 N TRP A 7 12.447 -3.075 -1.131 1.00 1.00 N ATOM 106 CA TRP A 7 12.475 -4.528 -0.994 1.00 1.00 C ATOM 107 C TRP A 7 11.059 -5.069 -0.837 1.00 1.00 C ATOM 108 O TRP A 7 10.222 -4.454 -0.177 1.00 1.00 O ATOM 109 CB TRP A 7 13.319 -4.925 0.209 1.00 1.00 C ATOM 110 CG TRP A 7 14.771 -5.090 -0.131 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.302 -5.534 -1.313 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.886 -4.808 0.734 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.667 -5.533 -1.207 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.055 -5.099 0.023 1.00 1.00 C ATOM 115 CE3 TRP A 7 16.001 -4.339 2.039 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.314 -4.934 0.579 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.256 -4.169 2.606 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.404 -4.465 1.881 1.00 1.00 C ATOM 0 H TRP A 7 12.495 -2.566 -0.249 1.00 1.00 H new ATOM 0 HA TRP A 7 12.918 -4.955 -1.894 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.216 -4.167 0.986 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.938 -5.859 0.622 1.00 1.00 H new ATOM 0 HD1 TRP A 7 14.738 -5.835 -2.184 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.306 -5.819 -1.949 1.00 1.00 H new ATOM 0 HE3 TRP A 7 15.114 -4.107 2.610 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.204 -5.165 0.012 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.341 -3.804 3.619 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.374 -4.329 2.335 1.00 1.00 H new ATOM 129 N CYS A 8 10.795 -6.220 -1.448 1.00 1.00 N ATOM 130 CA CYS A 8 9.473 -6.837 -1.373 1.00 1.00 C ATOM 131 C CYS A 8 9.222 -7.394 0.022 1.00 1.00 C ATOM 132 O CYS A 8 9.926 -7.058 0.974 1.00 1.00 O ATOM 133 CB CYS A 8 9.352 -7.960 -2.399 1.00 1.00 C ATOM 134 SG CYS A 8 9.815 -7.439 -4.058 1.00 1.00 S ATOM 0 H CYS A 8 11.475 -6.743 -1.999 1.00 1.00 H new ATOM 0 HA CYS A 8 8.728 -6.071 -1.590 1.00 1.00 H new ATOM 0 HB2 CYS A 8 9.985 -8.794 -2.095 1.00 1.00 H new ATOM 0 HB3 CYS A 8 8.325 -8.326 -2.411 1.00 1.00 H new ATOM 209 N CYS A 14 3.620 -4.437 -4.525 1.00 1.00 N ATOM 210 CA CYS A 14 4.214 -3.127 -4.771 1.00 1.00 C ATOM 211 C CYS A 14 3.185 -2.190 -5.379 1.00 1.00 C ATOM 212 O CYS A 14 2.017 -2.546 -5.532 1.00 1.00 O ATOM 213 CB CYS A 14 5.413 -3.260 -5.706 1.00 1.00 C ATOM 214 SG CYS A 14 6.742 -4.236 -4.984 1.00 1.00 S ATOM 0 HA CYS A 14 4.551 -2.713 -3.821 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.093 -3.722 -6.640 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.789 -2.267 -5.954 1.00 1.00 H new ATOM 219 N CYS A 15 3.625 -0.984 -5.711 1.00 1.00 N ATOM 220 CA CYS A 15 2.744 0.020 -6.289 1.00 1.00 C ATOM 221 C CYS A 15 2.888 0.033 -7.805 1.00 1.00 C ATOM 222 O CYS A 15 3.826 0.619 -8.344 1.00 1.00 O ATOM 223 CB CYS A 15 3.082 1.390 -5.706 1.00 1.00 C ATOM 224 SG CYS A 15 2.451 1.592 -4.028 1.00 1.00 S ATOM 0 H CYS A 15 4.590 -0.677 -5.589 1.00 1.00 H new ATOM 0 HA CYS A 15 1.710 -0.223 -6.046 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.164 1.525 -5.704 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.665 2.168 -6.345 1.00 1.00 H new ATOM 0 HG CYS A 15 2.769 2.772 -3.584 1.00 1.00 H new ATOM 229 N CYS A 16 1.957 -0.629 -8.487 1.00 1.00 N ATOM 230 CA CYS A 16 1.988 -0.703 -9.944 1.00 1.00 C ATOM 231 C CYS A 16 2.473 0.612 -10.535 1.00 1.00 C ATOM 232 O CYS A 16 2.255 1.682 -9.968 1.00 1.00 O ATOM 233 CB CYS A 16 0.604 -1.050 -10.494 1.00 1.00 C ATOM 234 SG CYS A 16 -0.733 -0.179 -9.652 1.00 1.00 S ATOM 0 H CYS A 16 1.174 -1.120 -8.055 1.00 1.00 H new ATOM 0 HA CYS A 16 2.684 -1.491 -10.231 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.572 -0.811 -11.557 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.443 -2.124 -10.404 1.00 1.00 H new ATOM 239 N PRO A 17 3.141 0.537 -11.696 1.00 1.00 N ATOM 240 CA PRO A 17 3.406 -0.738 -12.376 1.00 1.00 C ATOM 241 C PRO A 17 4.553 -1.502 -11.725 1.00 1.00 C ATOM 242 O PRO A 17 4.989 -2.537 -12.231 1.00 1.00 O ATOM 243 CB PRO A 17 3.766 -0.328 -13.796 1.00 1.00 C ATOM 244 CG PRO A 17 4.278 1.073 -13.693 1.00 1.00 C ATOM 245 CD PRO A 17 3.694 1.680 -12.436 1.00 1.00 C ATOM 0 HA PRO A 17 2.550 -1.411 -12.330 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.522 -0.992 -14.216 1.00 1.00 H new ATOM 0 HB3 PRO A 17 2.897 -0.380 -14.451 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.367 1.081 -13.652 1.00 1.00 H new ATOM 0 HG3 PRO A 17 3.988 1.653 -14.569 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.457 2.198 -11.854 1.00 1.00 H new ATOM 0 HD3 PRO A 17 2.921 2.412 -12.671 1.00 1.00 H new ATOM 253 N MET A 18 5.037 -0.984 -10.601 1.00 1.00 N ATOM 254 CA MET A 18 6.133 -1.608 -9.876 1.00 1.00 C ATOM 255 C MET A 18 5.807 -3.060 -9.557 1.00 1.00 C ATOM 256 O MET A 18 4.845 -3.350 -8.846 1.00 1.00 O ATOM 257 CB MET A 18 6.392 -0.841 -8.587 1.00 1.00 C ATOM 258 CG MET A 18 7.004 0.527 -8.869 1.00 1.00 C ATOM 259 SD MET A 18 7.732 1.269 -7.400 1.00 1.00 S ATOM 260 CE MET A 18 6.400 1.049 -6.212 1.00 1.00 C ATOM 0 H MET A 18 4.684 -0.129 -10.172 1.00 1.00 H new ATOM 0 HA MET A 18 7.026 -1.584 -10.501 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.457 -0.718 -8.041 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.061 -1.416 -7.947 1.00 1.00 H new ATOM 0 HG2 MET A 18 7.768 0.428 -9.640 1.00 1.00 H new ATOM 0 HG3 MET A 18 6.236 1.191 -9.265 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.162 2.007 -5.750 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.517 0.663 -6.722 1.00 1.00 H new ATOM 0 HE3 MET A 18 6.712 0.343 -5.442 1.00 1.00 H new ATOM 270 N LYS A 19 6.621 -3.967 -10.081 1.00 1.00 N ATOM 271 CA LYS A 19 6.431 -5.394 -9.849 1.00 1.00 C ATOM 272 C LYS A 19 7.648 -5.970 -9.140 1.00 1.00 C ATOM 273 O LYS A 19 8.787 -5.666 -9.497 1.00 1.00 O ATOM 274 CB LYS A 19 6.211 -6.115 -11.177 1.00 1.00 C ATOM 275 CG LYS A 19 5.173 -7.226 -11.036 1.00 1.00 C ATOM 276 CD LYS A 19 5.635 -8.506 -11.729 1.00 1.00 C ATOM 277 CE LYS A 19 4.556 -9.051 -12.660 1.00 1.00 C ATOM 278 NZ LYS A 19 5.157 -9.717 -13.852 1.00 1.00 N ATOM 0 H LYS A 19 7.421 -3.740 -10.671 1.00 1.00 H new ATOM 0 HA LYS A 19 5.552 -5.537 -9.220 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.883 -5.400 -11.932 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.154 -6.536 -11.526 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.992 -7.426 -9.980 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.226 -6.899 -11.465 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.543 -8.307 -12.298 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.886 -9.257 -10.980 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.931 -9.762 -12.120 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.907 -8.238 -12.984 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.400 -10.078 -14.467 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 5.734 -9.031 -14.379 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.757 -10.508 -13.542 1.00 1.00 H new ATOM 292 N CYS A 20 7.407 -6.798 -8.130 1.00 1.00 N ATOM 293 CA CYS A 20 8.494 -7.408 -7.374 1.00 1.00 C ATOM 294 C CYS A 20 9.379 -8.232 -8.297 1.00 1.00 C ATOM 295 O CYS A 20 8.925 -9.192 -8.919 1.00 1.00 O ATOM 296 CB CYS A 20 7.935 -8.290 -6.263 1.00 1.00 C ATOM 297 SG CYS A 20 9.237 -8.982 -5.229 1.00 1.00 S ATOM 0 H CYS A 20 6.473 -7.061 -7.817 1.00 1.00 H new ATOM 0 HA CYS A 20 9.093 -6.615 -6.926 1.00 1.00 H new ATOM 0 HB2 CYS A 20 7.254 -7.706 -5.645 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.352 -9.100 -6.702 1.00 1.00 H new ATOM 302 N VAL A 21 10.647 -7.850 -8.379 1.00 1.00 N ATOM 303 CA VAL A 21 11.609 -8.545 -9.223 1.00 1.00 C ATOM 304 C VAL A 21 12.589 -9.329 -8.364 1.00 1.00 C ATOM 305 O VAL A 21 12.793 -9.013 -7.191 1.00 1.00 O ATOM 306 CB VAL A 21 12.363 -7.537 -10.087 1.00 1.00 C ATOM 307 CG1 VAL A 21 13.062 -8.238 -11.247 1.00 1.00 C ATOM 308 CG2 VAL A 21 11.409 -6.465 -10.608 1.00 1.00 C ATOM 0 H VAL A 21 11.035 -7.057 -7.867 1.00 1.00 H new ATOM 0 HA VAL A 21 11.075 -9.241 -9.870 1.00 1.00 H new ATOM 0 HB VAL A 21 13.123 -7.057 -9.470 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.593 -7.502 -11.850 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.772 -8.968 -10.857 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.321 -8.746 -11.864 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.961 -5.754 -11.222 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.628 -6.933 -11.208 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.955 -5.942 -9.766 1.00 1.00 H new ATOM 318 N TYR A 22 13.195 -10.351 -8.956 1.00 1.00 N ATOM 319 CA TYR A 22 14.158 -11.187 -8.252 1.00 1.00 C ATOM 320 C TYR A 22 15.572 -10.815 -8.670 1.00 1.00 C ATOM 321 O TYR A 22 15.896 -10.802 -9.857 1.00 1.00 O ATOM 322 CB TYR A 22 13.893 -12.656 -8.565 1.00 1.00 C ATOM 323 CG TYR A 22 14.492 -13.592 -7.544 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.832 -13.489 -7.208 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.703 -14.558 -6.945 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.378 -14.350 -6.272 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.253 -15.419 -6.009 1.00 1.00 C ATOM 328 CZ TYR A 22 15.587 -15.311 -5.678 1.00 1.00 C ATOM 329 OH TYR A 22 16.133 -16.168 -4.751 1.00 1.00 O ATOM 0 H TYR A 22 13.035 -10.621 -9.926 1.00 1.00 H new ATOM 0 HA TYR A 22 14.052 -11.026 -7.179 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.817 -12.823 -8.616 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.299 -12.892 -9.549 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.450 -12.737 -7.676 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.659 -14.641 -7.207 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.422 -14.269 -6.007 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.638 -16.173 -5.540 1.00 1.00 H new ATOM 0 HH TYR A 22 16.867 -15.718 -4.282 1.00 1.00 H new ATOM 339 N ALA A 23 16.413 -10.513 -7.688 1.00 1.00 N ATOM 340 CA ALA A 23 17.796 -10.140 -7.959 1.00 1.00 C ATOM 341 C ALA A 23 18.676 -11.391 -7.972 1.00 1.00 C ATOM 342 O ALA A 23 18.646 -12.164 -8.929 1.00 1.00 O ATOM 343 CB ALA A 23 18.278 -9.143 -6.906 1.00 1.00 C ATOM 0 H ALA A 23 16.162 -10.519 -6.699 1.00 1.00 H new ATOM 0 HA ALA A 23 17.861 -9.664 -8.938 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.312 -8.867 -7.113 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.652 -8.251 -6.936 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.214 -9.598 -5.918 1.00 1.00 H new ATOM 349 N TRP A 24 19.447 -11.596 -6.908 1.00 1.00 N ATOM 350 CA TRP A 24 20.315 -12.762 -6.802 1.00 1.00 C ATOM 351 C TRP A 24 20.543 -13.088 -5.336 1.00 1.00 C ATOM 352 O TRP A 24 19.967 -14.034 -4.800 1.00 1.00 O ATOM 353 CB TRP A 24 21.650 -12.508 -7.503 1.00 1.00 C ATOM 354 CG TRP A 24 21.986 -11.050 -7.620 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.329 -10.111 -8.367 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.079 -10.363 -6.974 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.952 -8.905 -8.206 1.00 1.00 N ATOM 358 CE2 TRP A 24 23.019 -9.020 -7.368 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.096 -10.754 -6.103 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.933 -8.080 -6.920 1.00 1.00 C ATOM 361 CZ3 TRP A 24 25.016 -9.819 -5.651 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.934 -8.492 -6.056 1.00 1.00 C ATOM 0 H TRP A 24 19.487 -10.967 -6.106 1.00 1.00 H new ATOM 0 HA TRP A 24 19.833 -13.609 -7.291 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.444 -13.015 -6.954 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.620 -12.949 -8.499 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.461 -10.293 -8.983 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.658 -8.037 -8.653 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.167 -11.782 -5.781 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.866 -7.050 -7.237 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.803 -10.125 -4.978 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.657 -7.776 -5.694 1.00 1.00 H new ATOM 373 N TYR A 25 21.370 -12.283 -4.684 1.00 1.00 N ATOM 374 CA TYR A 25 21.661 -12.462 -3.273 1.00 1.00 C ATOM 375 C TYR A 25 20.555 -11.833 -2.430 1.00 1.00 C ATOM 376 O TYR A 25 20.648 -11.786 -1.203 1.00 1.00 O ATOM 377 CB TYR A 25 23.006 -11.822 -2.943 1.00 1.00 C ATOM 378 CG TYR A 25 22.903 -10.343 -2.656 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.627 -9.455 -3.682 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.085 -9.871 -1.366 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.533 -8.099 -3.419 1.00 1.00 C ATOM 382 CE2 TYR A 25 22.990 -8.514 -1.106 1.00 1.00 C ATOM 383 CZ TYR A 25 22.715 -7.636 -2.133 1.00 1.00 C ATOM 384 OH TYR A 25 22.621 -6.287 -1.874 1.00 1.00 O ATOM 0 H TYR A 25 21.853 -11.495 -5.115 1.00 1.00 H new ATOM 0 HA TYR A 25 21.709 -13.527 -3.046 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.438 -12.325 -2.078 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.690 -11.978 -3.777 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.485 -9.821 -4.688 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.301 -10.561 -0.564 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.318 -7.406 -4.219 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.131 -8.144 -0.101 1.00 1.00 H new ATOM 0 HH TYR A 25 22.774 -6.126 -0.920 1.00 1.00 H new ATOM 394 N ASN A 26 19.509 -11.347 -3.098 1.00 1.00 N ATOM 395 CA ASN A 26 18.384 -10.715 -2.419 1.00 1.00 C ATOM 396 C ASN A 26 17.074 -11.341 -2.873 1.00 1.00 C ATOM 397 O ASN A 26 16.352 -10.767 -3.689 1.00 1.00 O ATOM 398 CB ASN A 26 18.371 -9.219 -2.722 1.00 1.00 C ATOM 399 CG ASN A 26 18.934 -8.433 -1.546 1.00 1.00 C ATOM 400 OD1 ASN A 26 18.200 -7.749 -0.835 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.241 -8.531 -1.342 1.00 1.00 N ATOM 0 H ASN A 26 19.420 -11.381 -4.114 1.00 1.00 H new ATOM 0 HA ASN A 26 18.493 -10.866 -1.345 1.00 1.00 H new ATOM 0 HB2 ASN A 26 18.960 -9.018 -3.617 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.352 -8.893 -2.931 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.676 -8.027 -0.569 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.811 -9.111 -1.958 1.00 1.00 H new ATOM 408 N GLU A 27 16.768 -12.520 -2.342 1.00 1.00 N ATOM 409 CA GLU A 27 15.539 -13.221 -2.696 1.00 1.00 C ATOM 410 C GLU A 27 14.323 -12.371 -2.353 1.00 1.00 C ATOM 411 O GLU A 27 13.212 -12.652 -2.804 1.00 1.00 O ATOM 412 CB GLU A 27 15.462 -14.551 -1.953 1.00 1.00 C ATOM 413 CG GLU A 27 14.243 -15.354 -2.396 1.00 1.00 C ATOM 414 CD GLU A 27 14.236 -16.720 -1.725 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.366 -16.774 -0.484 1.00 1.00 O ATOM 416 OE2 GLU A 27 14.101 -17.735 -2.440 1.00 1.00 O ATOM 0 H GLU A 27 17.353 -13.010 -1.666 1.00 1.00 H new ATOM 0 HA GLU A 27 15.546 -13.409 -3.770 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.368 -15.128 -2.137 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.412 -14.370 -0.879 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.331 -14.813 -2.143 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.252 -15.474 -3.479 1.00 1.00 H new ATOM 423 N GLN A 28 14.538 -11.332 -1.552 1.00 1.00 N ATOM 424 CA GLN A 28 13.462 -10.440 -1.146 1.00 1.00 C ATOM 425 C GLN A 28 13.008 -9.567 -2.312 1.00 1.00 C ATOM 426 O GLN A 28 12.082 -8.768 -2.171 1.00 1.00 O ATOM 427 CB GLN A 28 13.934 -9.562 0.008 1.00 1.00 C ATOM 428 CG GLN A 28 15.037 -8.606 -0.436 1.00 1.00 C ATOM 429 CD GLN A 28 15.497 -7.748 0.736 1.00 1.00 C ATOM 430 OE1 GLN A 28 14.545 -7.250 1.517 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 16.693 -7.539 0.934 1.00 1.00 N flip ATOM 0 H GLN A 28 15.452 -11.088 -1.171 1.00 1.00 H new ATOM 0 HA GLN A 28 12.614 -11.044 -0.823 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.092 -8.992 0.401 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.300 -10.191 0.820 1.00 1.00 H new ATOM 0 HG2 GLN A 28 15.879 -9.172 -0.834 1.00 1.00 H new ATOM 0 HG3 GLN A 28 14.672 -7.968 -1.241 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.391 -7.941 0.309 1.00 1.00 H new ATOM 0 HE22 GLN A 28 16.986 -6.963 1.723 1.00 1.00 H new ATOM 440 N GLY A 29 13.659 -9.719 -3.463 1.00 1.00 N ATOM 441 CA GLY A 29 13.312 -8.938 -4.648 1.00 1.00 C ATOM 442 C GLY A 29 13.068 -7.480 -4.279 1.00 1.00 C ATOM 443 O GLY A 29 13.328 -7.065 -3.150 1.00 1.00 O ATOM 0 H GLY A 29 14.428 -10.375 -3.600 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.116 -9.003 -5.381 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.420 -9.354 -5.116 1.00 1.00 H new ATOM 447 N SER A 30 12.568 -6.704 -5.235 1.00 1.00 N ATOM 448 CA SER A 30 12.293 -5.289 -5.002 1.00 1.00 C ATOM 449 C SER A 30 11.247 -4.764 -5.973 1.00 1.00 C ATOM 450 O SER A 30 11.036 -5.325 -7.044 1.00 1.00 O ATOM 451 CB SER A 30 13.574 -4.478 -5.139 1.00 1.00 C ATOM 452 OG SER A 30 14.360 -4.970 -6.214 1.00 1.00 O ATOM 0 H SER A 30 12.345 -7.029 -6.176 1.00 1.00 H new ATOM 0 HA SER A 30 11.903 -5.185 -3.989 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.331 -3.429 -5.308 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.144 -4.527 -4.211 1.00 1.00 H new ATOM 0 HG SER A 30 15.179 -4.438 -6.291 1.00 1.00 H new ATOM 458 N CYS A 31 10.599 -3.672 -5.588 1.00 1.00 N ATOM 459 CA CYS A 31 9.573 -3.052 -6.415 1.00 1.00 C ATOM 460 C CYS A 31 10.210 -2.325 -7.592 1.00 1.00 C ATOM 461 O CYS A 31 10.899 -1.321 -7.412 1.00 1.00 O ATOM 462 CB CYS A 31 8.765 -2.072 -5.573 1.00 1.00 C ATOM 463 SG CYS A 31 7.975 -2.864 -4.162 1.00 1.00 S ATOM 0 H CYS A 31 10.768 -3.195 -4.702 1.00 1.00 H new ATOM 0 HA CYS A 31 8.912 -3.827 -6.803 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.420 -1.276 -5.219 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.003 -1.604 -6.197 1.00 1.00 H new ATOM 468 N GLN A 32 9.976 -2.835 -8.797 1.00 1.00 N ATOM 469 CA GLN A 32 10.530 -2.227 -10.002 1.00 1.00 C ATOM 470 C GLN A 32 9.578 -2.411 -11.177 1.00 1.00 C ATOM 471 O GLN A 32 9.258 -3.536 -11.560 1.00 1.00 O ATOM 472 CB GLN A 32 11.884 -2.850 -10.325 1.00 1.00 C ATOM 473 CG GLN A 32 12.985 -2.261 -9.447 1.00 1.00 C ATOM 474 CD GLN A 32 14.354 -2.637 -9.997 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.681 -2.326 -11.143 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.156 -3.309 -9.181 1.00 1.00 N ATOM 0 H GLN A 32 9.408 -3.665 -8.965 1.00 1.00 H new ATOM 0 HA GLN A 32 10.662 -1.160 -9.825 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.836 -3.929 -10.178 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.123 -2.682 -11.375 1.00 1.00 H new ATOM 0 HG2 GLN A 32 12.887 -1.176 -9.407 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.882 -2.629 -8.426 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.843 -3.545 -8.239 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.085 -3.589 -9.495 1.00 1.00 H new ATOM 485 N SER A 33 9.129 -1.297 -11.747 1.00 1.00 N ATOM 486 CA SER A 33 8.212 -1.329 -12.878 1.00 1.00 C ATOM 487 C SER A 33 8.856 -2.038 -14.064 1.00 1.00 C ATOM 488 O SER A 33 9.893 -1.607 -14.569 1.00 1.00 O ATOM 489 CB SER A 33 7.828 0.093 -13.266 1.00 1.00 C ATOM 490 OG SER A 33 8.938 0.769 -13.842 1.00 1.00 O ATOM 0 H SER A 33 9.387 -0.359 -11.442 1.00 1.00 H new ATOM 0 HA SER A 33 7.316 -1.879 -12.591 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.000 0.072 -13.975 1.00 1.00 H new ATOM 0 HB3 SER A 33 7.481 0.635 -12.386 1.00 1.00 H new ATOM 0 HG SER A 33 9.617 0.115 -14.109 1.00 1.00 H new ATOM 496 N THR A 34 8.238 -3.130 -14.502 1.00 1.00 N ATOM 497 CA THR A 34 8.748 -3.904 -15.624 1.00 1.00 C ATOM 498 C THR A 34 8.115 -3.443 -16.926 1.00 1.00 C ATOM 499 O THR A 34 7.067 -2.797 -16.927 1.00 1.00 O ATOM 500 CB THR A 34 8.465 -5.389 -15.406 1.00 1.00 C ATOM 501 OG1 THR A 34 7.119 -5.681 -15.750 1.00 1.00 O ATOM 502 CG2 THR A 34 8.733 -5.786 -13.957 1.00 1.00 C ATOM 0 H THR A 34 7.379 -3.499 -14.094 1.00 1.00 H new ATOM 0 HA THR A 34 9.825 -3.749 -15.688 1.00 1.00 H new ATOM 0 HB THR A 34 9.132 -5.965 -16.047 1.00 1.00 H new ATOM 0 HG1 THR A 34 7.101 -6.386 -16.431 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.524 -6.848 -13.826 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.777 -5.588 -13.713 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.089 -5.206 -13.296 1.00 1.00 H new ATOM 510 N ILE A 35 8.761 -3.778 -18.037 1.00 1.00 N ATOM 511 CA ILE A 35 8.270 -3.404 -19.353 1.00 1.00 C ATOM 512 C ILE A 35 6.892 -4.007 -19.591 1.00 1.00 C ATOM 513 O ILE A 35 5.990 -3.337 -20.092 1.00 1.00 O ATOM 514 CB ILE A 35 9.256 -3.876 -20.415 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.449 -2.933 -20.469 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.588 -3.964 -21.782 1.00 1.00 C ATOM 517 CD1 ILE A 35 10.091 -1.646 -21.207 1.00 1.00 C ATOM 0 H ILE A 35 9.631 -4.311 -18.049 1.00 1.00 H new ATOM 0 HA ILE A 35 8.180 -2.319 -19.412 1.00 1.00 H new ATOM 0 HB ILE A 35 9.601 -4.874 -20.145 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.778 -2.697 -19.457 1.00 1.00 H new ATOM 0 HG13 ILE A 35 11.284 -3.424 -20.969 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.314 -4.303 -22.521 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.759 -4.670 -21.737 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.212 -2.981 -22.067 1.00 1.00 H new ATOM 0 HD11 ILE A 35 10.959 -0.988 -21.233 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.786 -1.884 -22.226 1.00 1.00 H new ATOM 0 HD13 ILE A 35 9.272 -1.146 -20.690 1.00 1.00 H new ATOM 529 N SER A 36 6.734 -5.274 -19.226 1.00 1.00 N ATOM 530 CA SER A 36 5.463 -5.961 -19.394 1.00 1.00 C ATOM 531 C SER A 36 4.397 -5.285 -18.543 1.00 1.00 C ATOM 532 O SER A 36 3.200 -5.436 -18.786 1.00 1.00 O ATOM 533 CB SER A 36 5.605 -7.422 -18.988 1.00 1.00 C ATOM 534 OG SER A 36 5.543 -7.552 -17.575 1.00 1.00 O ATOM 0 H SER A 36 7.471 -5.845 -18.812 1.00 1.00 H new ATOM 0 HA SER A 36 5.166 -5.913 -20.442 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.813 -8.013 -19.449 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.552 -7.817 -19.355 1.00 1.00 H new ATOM 0 HG SER A 36 5.634 -8.496 -17.329 1.00 1.00 H new ATOM 540 N ALA A 37 4.847 -4.530 -17.545 1.00 1.00 N ATOM 541 CA ALA A 37 3.943 -3.818 -16.650 1.00 1.00 C ATOM 542 C ALA A 37 3.169 -2.755 -17.419 1.00 1.00 C ATOM 543 O ALA A 37 2.160 -2.240 -16.940 1.00 1.00 O ATOM 544 CB ALA A 37 4.735 -3.171 -15.517 1.00 1.00 C ATOM 0 H ALA A 37 5.836 -4.396 -17.336 1.00 1.00 H new ATOM 0 HA ALA A 37 3.234 -4.530 -16.227 1.00 1.00 H new ATOM 0 HB1 ALA A 37 4.053 -2.641 -14.853 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.263 -3.942 -14.955 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.456 -2.467 -15.933 1.00 1.00 H new ATOM 550 N LEU A 38 3.650 -2.434 -18.615 1.00 1.00 N ATOM 551 CA LEU A 38 3.008 -1.437 -19.460 1.00 1.00 C ATOM 552 C LEU A 38 1.605 -1.895 -19.831 1.00 1.00 C ATOM 553 O LEU A 38 0.682 -1.087 -19.932 1.00 1.00 O ATOM 554 CB LEU A 38 3.836 -1.217 -20.721 1.00 1.00 C ATOM 555 CG LEU A 38 5.067 -0.363 -20.430 1.00 1.00 C ATOM 556 CD1 LEU A 38 5.974 -0.291 -21.654 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.651 1.039 -19.991 1.00 1.00 C ATOM 0 H LEU A 38 4.486 -2.853 -19.022 1.00 1.00 H new ATOM 0 HA LEU A 38 2.939 -0.497 -18.912 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.146 -2.179 -21.129 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.224 -0.731 -21.481 1.00 1.00 H new ATOM 0 HG LEU A 38 5.624 -0.830 -19.618 1.00 1.00 H new ATOM 0 HD11 LEU A 38 6.846 0.322 -21.425 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.298 -1.295 -21.926 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.427 0.152 -22.487 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.540 1.635 -19.787 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.071 1.511 -20.784 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.044 0.972 -19.088 1.00 1.00 H new ATOM 569 N TRP A 39 1.448 -3.201 -20.026 1.00 1.00 N ATOM 570 CA TRP A 39 0.155 -3.773 -20.377 1.00 1.00 C ATOM 571 C TRP A 39 -0.838 -3.534 -19.248 1.00 1.00 C ATOM 572 O TRP A 39 -2.050 -3.606 -19.445 1.00 1.00 O ATOM 573 CB TRP A 39 0.299 -5.270 -20.642 1.00 1.00 C ATOM 574 CG TRP A 39 1.634 -5.626 -21.225 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.317 -6.800 -21.056 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.455 -4.799 -22.077 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.492 -6.728 -21.749 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.610 -5.528 -22.381 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.322 -3.514 -22.608 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.614 -5.015 -23.188 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.322 -2.994 -23.416 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.458 -3.738 -23.703 1.00 1.00 C ATOM 0 H TRP A 39 2.202 -3.883 -19.946 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.214 -3.291 -21.282 1.00 1.00 H new ATOM 0 HB2 TRP A 39 0.157 -5.816 -19.709 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.489 -5.592 -21.323 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.982 -7.644 -20.471 1.00 1.00 H new ATOM 0 HE1 TRP A 39 4.187 -7.473 -21.788 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.442 -2.927 -22.390 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.496 -5.597 -23.410 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.216 -2.000 -23.826 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.228 -3.318 -24.334 1.00 1.00 H new ATOM 593 N LYS A 40 -0.309 -3.240 -18.064 1.00 1.00 N ATOM 594 CA LYS A 40 -1.133 -2.979 -16.891 1.00 1.00 C ATOM 595 C LYS A 40 -0.729 -1.653 -16.261 1.00 1.00 C ATOM 596 O LYS A 40 -0.683 -1.522 -15.038 1.00 1.00 O ATOM 597 CB LYS A 40 -0.968 -4.108 -15.877 1.00 1.00 C ATOM 598 CG LYS A 40 0.506 -4.452 -15.673 1.00 1.00 C ATOM 599 CD LYS A 40 0.671 -5.813 -15.003 1.00 1.00 C ATOM 600 CE LYS A 40 2.020 -5.922 -14.299 1.00 1.00 C ATOM 601 NZ LYS A 40 2.973 -6.761 -15.081 1.00 1.00 N ATOM 0 H LYS A 40 0.694 -3.177 -17.892 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.178 -2.926 -17.195 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.411 -3.814 -14.926 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.507 -4.991 -16.220 1.00 1.00 H new ATOM 0 HG2 LYS A 40 1.018 -4.454 -16.635 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.980 -3.684 -15.062 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.132 -5.966 -14.282 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.583 -6.602 -15.750 1.00 1.00 H new ATOM 0 HE2 LYS A 40 2.440 -4.926 -14.158 1.00 1.00 H new ATOM 0 HE3 LYS A 40 1.881 -6.353 -13.308 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 3.949 -6.481 -14.855 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 2.835 -7.762 -14.837 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 2.801 -6.626 -16.098 1.00 1.00 H new ATOM 615 N LYS A 41 -0.428 -0.675 -17.109 1.00 1.00 N ATOM 616 CA LYS A 41 -0.014 0.645 -16.646 1.00 1.00 C ATOM 617 C LYS A 41 -0.870 1.099 -15.471 1.00 1.00 C ATOM 618 O LYS A 41 -2.005 1.540 -15.647 1.00 1.00 O ATOM 619 CB LYS A 41 -0.114 1.655 -17.786 1.00 1.00 C ATOM 620 CG LYS A 41 1.269 2.018 -18.321 1.00 1.00 C ATOM 621 CD LYS A 41 1.765 3.333 -17.725 1.00 1.00 C ATOM 622 CE LYS A 41 3.190 3.197 -17.193 1.00 1.00 C ATOM 623 NZ LYS A 41 4.088 4.234 -17.778 1.00 1.00 N ATOM 0 H LYS A 41 -0.463 -0.772 -18.124 1.00 1.00 H new ATOM 0 HA LYS A 41 1.022 0.583 -16.313 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.722 1.241 -18.591 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.620 2.555 -17.436 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.974 1.220 -18.085 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.232 2.099 -19.407 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.731 4.115 -18.484 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.101 3.643 -16.918 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.185 3.288 -16.107 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.575 2.205 -17.428 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.049 4.116 -17.398 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.110 4.130 -18.813 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.732 5.180 -17.532 1.00 1.00 H new ATOM 637 N CYS A 42 -0.308 0.991 -14.274 1.00 1.00 N ATOM 638 CA CYS A 42 -0.996 1.391 -13.051 1.00 1.00 C ATOM 639 C CYS A 42 -1.842 2.633 -13.298 1.00 1.00 C ATOM 640 O CYS A 42 -1.263 3.700 -13.590 1.00 0.00 O ATOM 641 CB CYS A 42 0.041 1.671 -11.970 1.00 1.00 C ATOM 642 SG CYS A 42 -0.662 1.737 -10.311 1.00 1.00 S ATOM 643 OXT CYS A 42 -3.084 2.538 -13.197 1.00 0.00 O ATOM 0 H CYS A 42 0.632 0.626 -14.123 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.657 0.587 -12.728 1.00 1.00 H new ATOM 0 HB2 CYS A 42 0.808 0.897 -12.002 1.00 1.00 H new ATOM 0 HB3 CYS A 42 0.535 2.618 -12.186 1.00 1.00 H new