USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 269 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 6 ASN : amide:sc= 0.433 K(o=1.2,f=-4.4!) USER MOD Set 1.2: A 9 THR OG1 : rot -74:sc= 0.752 USER MOD Single : A 1 ARG N :NH3+ -164:sc= 1.13 (180deg=0.843) USER MOD Single : A 4 TYR OH : rot 84:sc= 0.519 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -3.12! C(o=-3.1!,f=-4.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 149:sc= -2.89! (180deg=-5.53!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.920 2.616 12.485 1.00 0.00 N ATOM 2 CA ARG A 1 -2.741 2.686 11.574 1.00 0.00 C ATOM 3 C ARG A 1 -3.173 2.880 10.120 1.00 0.00 C ATOM 4 O ARG A 1 -4.268 2.483 9.722 1.00 0.00 O ATOM 5 CB ARG A 1 -1.927 1.382 11.716 1.00 0.00 C ATOM 6 CG ARG A 1 -0.431 1.569 11.972 1.00 0.00 C ATOM 7 CD ARG A 1 0.317 0.254 11.815 1.00 0.00 C ATOM 8 NE ARG A 1 1.727 0.454 11.480 1.00 0.00 N ATOM 9 CZ ARG A 1 2.219 0.418 10.237 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.415 0.225 9.192 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.522 0.584 10.039 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.609 2.757 13.467 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.602 3.358 12.228 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.373 1.684 12.396 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.129 3.544 11.852 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.348 0.798 12.534 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.052 0.794 10.807 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.029 2.306 11.277 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.277 1.962 12.977 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.243 -0.316 12.741 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.159 -0.341 11.035 1.00 0.00 H new ATOM 0 HE ARG A 1 2.378 0.633 12.245 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.413 0.103 9.335 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.802 0.200 8.249 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.143 0.738 10.833 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.902 0.557 9.093 1.00 0.00 H new ATOM 27 N TRP A 2 -2.297 3.501 9.342 1.00 0.00 N ATOM 28 CA TRP A 2 -2.549 3.772 7.933 1.00 0.00 C ATOM 29 C TRP A 2 -1.548 3.010 7.060 1.00 0.00 C ATOM 30 O TRP A 2 -0.490 2.614 7.544 1.00 0.00 O ATOM 31 CB TRP A 2 -2.414 5.279 7.687 1.00 0.00 C ATOM 32 CG TRP A 2 -3.591 6.075 8.124 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.676 6.858 9.219 1.00 0.00 C ATOM 34 CD2 TRP A 2 -4.835 6.177 7.454 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.921 7.440 9.291 1.00 0.00 N ATOM 36 CE2 TRP A 2 -5.655 7.032 8.205 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.324 5.616 6.292 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -6.957 7.338 7.816 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -6.612 5.912 5.895 1.00 0.00 C ATOM 40 CH2 TRP A 2 -7.420 6.769 6.657 1.00 0.00 C ATOM 0 H TRP A 2 -1.390 3.832 9.671 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.555 3.443 7.673 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.529 5.643 8.209 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.249 5.449 6.623 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.882 7.007 9.936 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.244 8.068 10.027 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.707 4.955 5.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.578 7.998 8.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.003 5.478 4.986 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.425 6.985 6.325 1.00 0.00 H new ATOM 51 N PHE A 3 -1.876 2.822 5.773 1.00 0.00 N ATOM 52 CA PHE A 3 -0.974 2.129 4.838 1.00 0.00 C ATOM 53 C PHE A 3 -1.593 1.912 3.475 1.00 0.00 C ATOM 54 O PHE A 3 -2.775 2.156 3.270 1.00 0.00 O ATOM 55 CB PHE A 3 -0.479 0.819 5.394 1.00 0.00 C ATOM 56 CG PHE A 3 -1.548 -0.197 5.650 1.00 0.00 C ATOM 57 CD1 PHE A 3 -2.056 -0.919 4.590 1.00 0.00 C ATOM 58 CD2 PHE A 3 -2.028 -0.448 6.922 1.00 0.00 C ATOM 59 CE1 PHE A 3 -3.027 -1.873 4.782 1.00 0.00 C ATOM 60 CE2 PHE A 3 -3.001 -1.404 7.126 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.502 -2.121 6.051 1.00 0.00 C ATOM 0 H PHE A 3 -2.752 3.137 5.357 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.121 2.796 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.246 0.396 4.699 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.050 1.013 6.327 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.685 -0.732 3.593 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.638 0.108 7.762 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.416 -2.426 3.940 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.372 -1.594 8.122 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.262 -2.872 6.208 1.00 0.00 H new ATOM 71 N TYR A 4 -0.737 1.533 2.524 1.00 0.00 N ATOM 72 CA TYR A 4 -1.112 1.380 1.158 1.00 0.00 C ATOM 73 C TYR A 4 -1.199 -0.085 0.766 1.00 0.00 C ATOM 74 O TYR A 4 -0.390 -0.900 1.199 1.00 0.00 O ATOM 75 CB TYR A 4 -0.069 2.131 0.334 1.00 0.00 C ATOM 76 CG TYR A 4 0.677 3.253 1.059 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.209 3.849 2.241 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.870 3.715 0.544 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.895 4.839 2.861 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.569 4.725 1.168 1.00 0.00 C ATOM 81 CZ TYR A 4 2.080 5.287 2.329 1.00 0.00 C ATOM 82 OH TYR A 4 2.777 6.296 2.953 1.00 0.00 O ATOM 0 H TYR A 4 0.245 1.326 2.706 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.106 1.788 0.978 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.664 1.411 -0.031 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.562 2.555 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.723 3.509 2.667 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.262 3.278 -0.362 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.511 5.275 3.771 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.500 5.077 0.748 1.00 0.00 H new ATOM 0 HH TYR A 4 3.333 5.917 3.666 1.00 0.00 H new ATOM 92 N PHE A 5 -2.214 -0.411 -0.030 1.00 0.00 N ATOM 93 CA PHE A 5 -2.448 -1.785 -0.452 1.00 0.00 C ATOM 94 C PHE A 5 -2.362 -1.971 -1.951 1.00 0.00 C ATOM 95 O PHE A 5 -3.037 -1.280 -2.704 1.00 0.00 O ATOM 96 CB PHE A 5 -3.830 -2.219 -0.008 1.00 0.00 C ATOM 97 CG PHE A 5 -4.095 -3.679 -0.234 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.263 -4.649 0.302 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.173 -4.079 -1.003 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.510 -5.984 0.079 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.422 -5.409 -1.231 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.592 -6.363 -0.688 1.00 0.00 C ATOM 0 H PHE A 5 -2.888 0.261 -0.396 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.665 -2.387 0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.951 -1.995 1.052 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.577 -1.634 -0.545 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.413 -4.354 0.900 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.828 -3.334 -1.430 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.858 -6.733 0.503 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.267 -5.706 -1.835 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.788 -7.411 -0.863 1.00 0.00 H new ATOM 112 N ASN A 6 -1.585 -2.955 -2.379 1.00 0.00 N ATOM 113 CA ASN A 6 -1.474 -3.253 -3.784 1.00 0.00 C ATOM 114 C ASN A 6 -2.312 -4.485 -4.091 1.00 0.00 C ATOM 115 O ASN A 6 -1.891 -5.611 -3.839 1.00 0.00 O ATOM 116 CB ASN A 6 -0.007 -3.491 -4.177 1.00 0.00 C ATOM 117 CG ASN A 6 0.116 -3.836 -5.654 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.638 -4.887 -6.017 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.372 -2.933 -6.518 1.00 0.00 N ATOM 0 H ASN A 6 -1.027 -3.554 -1.770 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.839 -2.405 -4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.580 -2.599 -3.959 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.407 -4.300 -3.576 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.318 -3.106 -7.522 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.797 -2.073 -6.171 1.00 0.00 H new ATOM 126 N ARG A 7 -3.511 -4.256 -4.613 1.00 0.00 N ATOM 127 CA ARG A 7 -4.438 -5.290 -4.943 1.00 0.00 C ATOM 128 C ARG A 7 -3.954 -6.198 -6.091 1.00 0.00 C ATOM 129 O ARG A 7 -4.637 -7.163 -6.440 1.00 0.00 O ATOM 130 CB ARG A 7 -5.684 -4.534 -5.333 1.00 0.00 C ATOM 131 CG ARG A 7 -6.875 -4.614 -4.398 1.00 0.00 C ATOM 132 CD ARG A 7 -7.727 -5.852 -4.657 1.00 0.00 C ATOM 133 NE ARG A 7 -8.882 -5.932 -3.733 1.00 0.00 N ATOM 134 CZ ARG A 7 -9.600 -7.042 -3.540 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.302 -8.164 -4.191 1.00 0.00 N ATOM 136 NH2 ARG A 7 -10.623 -7.029 -2.691 1.00 0.00 N ATOM 0 H ARG A 7 -3.858 -3.319 -4.817 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.586 -5.977 -4.110 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.417 -3.483 -5.448 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.001 -4.892 -6.313 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.525 -4.625 -3.366 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.489 -3.721 -4.517 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.086 -5.837 -5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.112 -6.745 -4.547 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.144 -5.093 -3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.519 -8.182 -4.844 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.857 -9.006 -4.036 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.858 -6.173 -2.189 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.173 -7.875 -2.542 1.00 0.00 H new ATOM 150 N ILE A 8 -2.780 -5.905 -6.667 1.00 0.00 N ATOM 151 CA ILE A 8 -2.235 -6.718 -7.752 1.00 0.00 C ATOM 152 C ILE A 8 -1.419 -7.878 -7.180 1.00 0.00 C ATOM 153 O ILE A 8 -1.648 -9.039 -7.524 1.00 0.00 O ATOM 154 CB ILE A 8 -1.335 -5.871 -8.701 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.115 -4.692 -9.332 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.683 -6.744 -9.772 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.610 -4.929 -10.751 1.00 0.00 C ATOM 0 H ILE A 8 -2.195 -5.114 -6.398 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.074 -7.106 -8.329 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.539 -5.441 -8.093 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.972 -4.464 -8.699 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.474 -3.811 -9.330 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.062 -6.124 -10.418 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.065 -7.504 -9.295 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.457 -7.227 -10.368 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.143 -4.046 -11.103 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.760 -5.124 -11.405 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.282 -5.787 -10.763 1.00 0.00 H new ATOM 169 N THR A 9 -0.474 -7.552 -6.298 1.00 0.00 N ATOM 170 CA THR A 9 0.378 -8.560 -5.662 1.00 0.00 C ATOM 171 C THR A 9 -0.141 -8.938 -4.278 1.00 0.00 C ATOM 172 O THR A 9 0.130 -10.026 -3.767 1.00 0.00 O ATOM 173 CB THR A 9 1.814 -8.052 -5.575 1.00 0.00 C ATOM 174 OG1 THR A 9 1.941 -7.027 -4.602 1.00 0.00 O ATOM 175 CG2 THR A 9 2.305 -7.503 -6.892 1.00 0.00 C ATOM 0 H THR A 9 -0.278 -6.595 -6.006 1.00 0.00 H new ATOM 0 HA THR A 9 0.355 -9.459 -6.278 1.00 0.00 H new ATOM 0 HB THR A 9 2.417 -8.916 -5.295 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.549 -6.198 -4.947 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.331 -7.154 -6.781 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.269 -8.286 -7.649 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.670 -6.672 -7.199 1.00 0.00 H new ATOM 183 N GLY A 10 -0.897 -8.023 -3.699 1.00 0.00 N ATOM 184 CA GLY A 10 -1.484 -8.217 -2.390 1.00 0.00 C ATOM 185 C GLY A 10 -0.595 -7.746 -1.242 1.00 0.00 C ATOM 186 O GLY A 10 -0.835 -8.107 -0.089 1.00 0.00 O ATOM 0 H GLY A 10 -1.120 -7.124 -4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.433 -7.683 -2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.706 -9.275 -2.255 1.00 0.00 H new ATOM 190 N LYS A 11 0.429 -6.939 -1.550 1.00 0.00 N ATOM 191 CA LYS A 11 1.339 -6.425 -0.550 1.00 0.00 C ATOM 192 C LYS A 11 0.878 -5.043 -0.082 1.00 0.00 C ATOM 193 O LYS A 11 0.064 -4.400 -0.746 1.00 0.00 O ATOM 194 CB LYS A 11 2.737 -6.403 -1.154 1.00 0.00 C ATOM 195 CG LYS A 11 3.296 -7.788 -1.437 1.00 0.00 C ATOM 196 CD LYS A 11 3.787 -8.488 -0.178 1.00 0.00 C ATOM 197 CE LYS A 11 4.570 -7.550 0.732 1.00 0.00 C ATOM 198 NZ LYS A 11 5.490 -8.292 1.639 1.00 0.00 N ATOM 0 H LYS A 11 0.639 -6.632 -2.500 1.00 0.00 H new ATOM 0 HA LYS A 11 1.353 -7.061 0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.714 -5.832 -2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.410 -5.880 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.526 -8.397 -1.910 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.119 -7.706 -2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.934 -8.893 0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.418 -9.333 -0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.145 -6.852 0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.875 -6.957 1.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.003 -7.617 2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.939 -8.940 2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.170 -8.838 1.073 1.00 0.00 H new ATOM 212 N ARG A 12 1.339 -4.622 1.097 1.00 0.00 N ATOM 213 CA ARG A 12 0.913 -3.378 1.678 1.00 0.00 C ATOM 214 C ARG A 12 1.824 -2.909 2.829 1.00 0.00 C ATOM 215 O ARG A 12 2.309 -3.731 3.610 1.00 0.00 O ATOM 216 CB ARG A 12 -0.489 -3.596 2.217 1.00 0.00 C ATOM 217 CG ARG A 12 -0.616 -4.611 3.350 1.00 0.00 C ATOM 218 CD ARG A 12 -0.227 -6.022 2.926 1.00 0.00 C ATOM 219 NE ARG A 12 1.072 -6.426 3.467 1.00 0.00 N ATOM 220 CZ ARG A 12 1.677 -7.581 3.177 1.00 0.00 C ATOM 221 NH1 ARG A 12 1.106 -8.454 2.350 1.00 0.00 N ATOM 222 NH2 ARG A 12 2.859 -7.862 3.715 1.00 0.00 N ATOM 0 H ARG A 12 2.013 -5.140 1.661 1.00 0.00 H new ATOM 0 HA ARG A 12 0.953 -2.604 0.911 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.876 -2.639 2.567 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.128 -3.917 1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.015 -4.300 4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.644 -4.616 3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.991 -6.723 3.260 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.198 -6.077 1.838 1.00 0.00 H new ATOM 0 HE ARG A 12 1.544 -5.786 4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.200 -8.243 1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.575 -9.334 2.134 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.302 -7.196 4.348 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.323 -8.743 3.495 1.00 0.00 H new ATOM 236 N GLN A 13 2.031 -1.587 2.953 1.00 0.00 N ATOM 237 CA GLN A 13 2.842 -1.033 4.020 1.00 0.00 C ATOM 238 C GLN A 13 2.568 0.445 4.269 1.00 0.00 C ATOM 239 O GLN A 13 1.891 1.124 3.495 1.00 0.00 O ATOM 240 CB GLN A 13 4.334 -1.168 3.754 1.00 0.00 C ATOM 241 CG GLN A 13 4.811 -1.201 2.309 1.00 0.00 C ATOM 242 CD GLN A 13 3.825 -0.670 1.274 1.00 0.00 C ATOM 243 OE1 GLN A 13 3.349 -1.424 0.425 1.00 0.00 O ATOM 244 NE2 GLN A 13 3.514 0.612 1.323 1.00 0.00 N ATOM 0 H GLN A 13 1.641 -0.890 2.319 1.00 0.00 H new ATOM 0 HA GLN A 13 2.559 -1.618 4.895 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.836 -0.338 4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.676 -2.083 4.238 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.732 -0.622 2.237 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.060 -2.230 2.052 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.926 1.210 2.039 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.862 1.005 0.644 1.00 0.00 H new ATOM 253 N PHE A 14 3.187 0.931 5.340 1.00 0.00 N ATOM 254 CA PHE A 14 3.131 2.335 5.728 1.00 0.00 C ATOM 255 C PHE A 14 4.141 3.102 4.880 1.00 0.00 C ATOM 256 O PHE A 14 4.001 4.304 4.652 1.00 0.00 O ATOM 257 CB PHE A 14 3.485 2.487 7.225 1.00 0.00 C ATOM 258 CG PHE A 14 3.070 3.790 7.835 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.791 4.273 7.658 1.00 0.00 C ATOM 260 CD2 PHE A 14 3.955 4.520 8.606 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.397 5.459 8.232 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.571 5.710 9.183 1.00 0.00 C ATOM 263 CZ PHE A 14 2.289 6.179 8.996 1.00 0.00 C ATOM 0 H PHE A 14 3.747 0.355 5.969 1.00 0.00 H new ATOM 0 HA PHE A 14 2.126 2.726 5.570 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.015 1.675 7.780 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.562 2.372 7.343 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.088 3.712 7.060 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.959 4.153 8.758 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.392 5.825 8.084 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.272 6.274 9.780 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.983 7.111 9.448 1.00 0.00 H new ATOM 273 N GLU A 15 5.159 2.372 4.405 1.00 0.00 N ATOM 274 CA GLU A 15 6.202 2.917 3.574 1.00 0.00 C ATOM 275 C GLU A 15 5.736 3.135 2.165 1.00 0.00 C ATOM 276 O GLU A 15 4.577 2.927 1.815 1.00 0.00 O ATOM 277 CB GLU A 15 7.347 1.920 3.533 1.00 0.00 C ATOM 278 CG GLU A 15 8.711 2.530 3.755 1.00 0.00 C ATOM 279 CD GLU A 15 9.638 2.363 2.565 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.075 1.221 2.307 1.00 0.00 O ATOM 281 OE2 GLU A 15 9.927 3.374 1.891 1.00 0.00 O ATOM 0 H GLU A 15 5.268 1.376 4.598 1.00 0.00 H new ATOM 0 HA GLU A 15 6.505 3.876 3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.176 1.156 4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.340 1.416 2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.597 3.592 3.973 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.169 2.072 4.632 1.00 0.00 H new ATOM 288 N ARG A 16 6.708 3.487 1.368 1.00 0.00 N ATOM 289 CA ARG A 16 6.549 3.676 -0.048 1.00 0.00 C ATOM 290 C ARG A 16 5.884 2.425 -0.618 1.00 0.00 C ATOM 291 O ARG A 16 5.972 1.352 -0.014 1.00 0.00 O ATOM 292 CB ARG A 16 7.948 3.888 -0.623 1.00 0.00 C ATOM 293 CG ARG A 16 8.026 3.793 -2.124 1.00 0.00 C ATOM 294 CD ARG A 16 9.443 3.515 -2.601 1.00 0.00 C ATOM 295 NE ARG A 16 9.704 2.082 -2.744 1.00 0.00 N ATOM 296 CZ ARG A 16 10.908 1.562 -2.999 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.969 2.353 -3.143 1.00 0.00 N ATOM 298 NH2 ARG A 16 11.051 0.246 -3.110 1.00 0.00 N ATOM 0 H ARG A 16 7.659 3.655 1.695 1.00 0.00 H new ATOM 0 HA ARG A 16 5.924 4.534 -0.297 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.309 4.869 -0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.622 3.149 -0.189 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.363 3.001 -2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.670 4.724 -2.566 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.607 4.010 -3.558 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.154 3.944 -1.895 1.00 0.00 H new ATOM 0 HE ARG A 16 8.918 1.440 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.866 3.364 -3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.885 1.948 -3.338 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.242 -0.366 -3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.970 -0.153 -3.305 1.00 0.00 H new ATOM 312 N PRO A 17 5.218 2.517 -1.776 1.00 0.00 N ATOM 313 CA PRO A 17 4.565 1.363 -2.373 1.00 0.00 C ATOM 314 C PRO A 17 5.534 0.210 -2.478 1.00 0.00 C ATOM 315 O PRO A 17 6.695 0.410 -2.843 1.00 0.00 O ATOM 316 CB PRO A 17 4.136 1.853 -3.762 1.00 0.00 C ATOM 317 CG PRO A 17 4.881 3.127 -3.967 1.00 0.00 C ATOM 318 CD PRO A 17 5.065 3.710 -2.606 1.00 0.00 C ATOM 0 HA PRO A 17 3.721 1.000 -1.786 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.383 1.123 -4.532 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.059 2.013 -3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.842 2.946 -4.449 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.324 3.807 -4.612 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.941 4.356 -2.555 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.208 4.311 -2.301 1.00 0.00 H new ATOM 326 N LYS A 18 5.064 -0.990 -2.166 1.00 0.00 N ATOM 327 CA LYS A 18 5.914 -2.191 -2.253 1.00 0.00 C ATOM 328 C LYS A 18 6.156 -2.512 -3.729 1.00 0.00 C ATOM 329 O LYS A 18 5.890 -3.617 -4.209 1.00 0.00 O ATOM 330 CB LYS A 18 5.305 -3.414 -1.525 1.00 0.00 C ATOM 331 CG LYS A 18 6.265 -4.128 -0.580 1.00 0.00 C ATOM 332 CD LYS A 18 7.702 -4.111 -1.090 1.00 0.00 C ATOM 333 CE LYS A 18 8.559 -3.120 -0.317 1.00 0.00 C ATOM 334 NZ LYS A 18 10.011 -3.433 -0.427 1.00 0.00 N ATOM 0 H LYS A 18 4.110 -1.167 -1.852 1.00 0.00 H new ATOM 0 HA LYS A 18 6.856 -1.976 -1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.433 -3.087 -0.958 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.952 -4.126 -2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.225 -3.654 0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.941 -5.160 -0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.131 -5.109 -1.003 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.710 -3.851 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.376 -2.113 -0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.265 -3.128 0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.559 -2.734 0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.191 -4.384 -0.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.298 -3.400 -1.426 1.00 0.00 H new ATOM 348 N GLY A 19 6.657 -1.503 -4.428 1.00 0.00 N ATOM 349 CA GLY A 19 6.943 -1.601 -5.842 1.00 0.00 C ATOM 350 C GLY A 19 6.773 -0.285 -6.618 1.00 0.00 C ATOM 351 O GLY A 19 7.073 -0.263 -7.813 1.00 0.00 O ATOM 0 H GLY A 19 6.875 -0.592 -4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.966 -1.954 -5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.289 -2.354 -6.281 1.00 0.00 H new ATOM 355 N LEU A 20 6.302 0.820 -5.976 1.00 0.00 N ATOM 356 CA LEU A 20 6.128 2.096 -6.702 1.00 0.00 C ATOM 357 C LEU A 20 5.298 1.868 -7.968 1.00 0.00 C ATOM 358 O LEU A 20 5.756 2.084 -9.093 1.00 0.00 O ATOM 359 CB LEU A 20 7.510 2.662 -7.046 1.00 0.00 C ATOM 360 CG LEU A 20 7.954 3.969 -6.351 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.463 4.128 -6.469 1.00 0.00 C ATOM 362 CD2 LEU A 20 7.254 5.183 -6.958 1.00 0.00 C ATOM 0 H LEU A 20 6.045 0.849 -4.989 1.00 0.00 H new ATOM 0 HA LEU A 20 5.596 2.813 -6.077 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.251 1.895 -6.819 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.544 2.829 -8.123 1.00 0.00 H new ATOM 0 HG LEU A 20 7.674 3.908 -5.299 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.771 5.051 -5.978 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.956 3.281 -5.993 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.744 4.166 -7.522 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.587 6.087 -6.448 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.500 5.252 -8.018 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.175 5.077 -6.842 1.00 0.00 H new ATOM 374 N VAL A 21 4.085 1.380 -7.750 1.00 0.00 N ATOM 375 CA VAL A 21 3.161 1.046 -8.835 1.00 0.00 C ATOM 376 C VAL A 21 1.736 1.517 -8.639 1.00 0.00 C ATOM 377 O VAL A 21 1.398 2.298 -7.744 1.00 0.00 O ATOM 378 CB VAL A 21 3.159 -0.483 -9.142 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.099 -0.754 -10.644 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.381 -1.102 -8.590 1.00 0.00 C ATOM 0 H VAL A 21 3.710 1.203 -6.818 1.00 0.00 H new ATOM 0 HA VAL A 21 3.554 1.603 -9.686 1.00 0.00 H new ATOM 0 HB VAL A 21 2.272 -0.914 -8.678 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.099 -1.830 -10.820 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.188 -0.319 -11.056 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.966 -0.307 -11.129 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.377 -2.170 -8.806 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.259 -0.643 -9.045 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.410 -0.950 -7.511 1.00 0.00 H new ATOM 390 N LYS A 22 0.929 0.981 -9.521 1.00 0.00 N ATOM 391 CA LYS A 22 -0.508 1.191 -9.565 1.00 0.00 C ATOM 392 C LYS A 22 -1.157 0.007 -8.846 1.00 0.00 C ATOM 393 O LYS A 22 -0.450 -0.908 -8.416 1.00 0.00 O ATOM 394 CB LYS A 22 -1.007 1.285 -11.011 1.00 0.00 C ATOM 395 CG LYS A 22 -0.721 2.626 -11.669 1.00 0.00 C ATOM 396 CD LYS A 22 -0.982 2.579 -13.166 1.00 0.00 C ATOM 397 CE LYS A 22 -0.484 3.838 -13.860 1.00 0.00 C ATOM 398 NZ LYS A 22 0.966 3.756 -14.195 1.00 0.00 N ATOM 0 H LYS A 22 1.262 0.361 -10.259 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.770 2.131 -9.079 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.541 0.495 -11.599 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.082 1.103 -11.028 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.344 3.396 -11.214 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.316 2.907 -11.488 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.489 1.707 -13.595 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.051 2.462 -13.346 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.058 4.000 -14.772 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.659 4.700 -13.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.264 4.634 -14.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.517 3.627 -13.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.130 2.949 -14.830 1.00 0.00 H new ATOM 412 N GLY A 23 -2.471 0.031 -8.654 1.00 0.00 N ATOM 413 CA GLY A 23 -3.104 -1.075 -7.899 1.00 0.00 C ATOM 414 C GLY A 23 -3.135 -0.739 -6.415 1.00 0.00 C ATOM 415 O GLY A 23 -4.041 -1.136 -5.681 1.00 0.00 O ATOM 0 H GLY A 23 -3.103 0.759 -8.986 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.117 -1.243 -8.264 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.550 -2.000 -8.060 1.00 0.00 H new ATOM 419 N TRP A 24 -2.111 0.009 -6.004 1.00 0.00 N ATOM 420 CA TRP A 24 -1.905 0.470 -4.654 1.00 0.00 C ATOM 421 C TRP A 24 -3.054 1.368 -4.176 1.00 0.00 C ATOM 422 O TRP A 24 -3.520 2.228 -4.925 1.00 0.00 O ATOM 423 CB TRP A 24 -0.578 1.233 -4.671 1.00 0.00 C ATOM 424 CG TRP A 24 0.598 0.329 -4.816 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.410 0.164 -5.905 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.064 -0.582 -3.839 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.371 -0.754 -5.633 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.180 -1.240 -4.381 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.651 -0.902 -2.550 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.885 -2.201 -3.682 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.351 -1.866 -1.863 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.450 -2.504 -2.429 1.00 0.00 C ATOM 0 H TRP A 24 -1.376 0.317 -6.641 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.878 -0.367 -3.957 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.585 1.949 -5.492 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.480 1.806 -3.749 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.302 0.688 -6.843 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.118 -1.034 -6.269 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.197 -0.407 -2.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.746 -2.691 -4.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.041 -2.133 -0.864 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.971 -3.259 -1.859 1.00 0.00 H new ATOM 443 N GLU A 25 -3.511 1.170 -2.927 1.00 0.00 N ATOM 444 CA GLU A 25 -4.607 1.977 -2.384 1.00 0.00 C ATOM 445 C GLU A 25 -4.503 2.100 -0.867 1.00 0.00 C ATOM 446 O GLU A 25 -4.710 1.124 -0.143 1.00 0.00 O ATOM 447 CB GLU A 25 -5.972 1.376 -2.762 1.00 0.00 C ATOM 448 CG GLU A 25 -6.499 1.849 -4.111 1.00 0.00 C ATOM 449 CD GLU A 25 -6.399 0.787 -5.193 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.873 -0.347 -4.964 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.851 1.092 -6.273 1.00 0.00 O ATOM 0 H GLU A 25 -3.142 0.468 -2.286 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.525 2.972 -2.821 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.889 0.289 -2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.697 1.631 -1.989 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.540 2.152 -4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.941 2.732 -4.423 1.00 0.00 H new ATOM 458 N LYS A 26 -4.184 3.307 -0.392 1.00 0.00 N ATOM 459 CA LYS A 26 -4.060 3.551 1.051 1.00 0.00 C ATOM 460 C LYS A 26 -5.382 3.213 1.752 1.00 0.00 C ATOM 461 O LYS A 26 -6.452 3.669 1.342 1.00 0.00 O ATOM 462 CB LYS A 26 -3.628 5.035 1.353 1.00 0.00 C ATOM 463 CG LYS A 26 -3.984 5.507 2.751 1.00 0.00 C ATOM 464 CD LYS A 26 -2.872 5.239 3.749 1.00 0.00 C ATOM 465 CE LYS A 26 -1.883 6.409 3.788 1.00 0.00 C ATOM 466 NZ LYS A 26 -1.012 6.375 4.997 1.00 0.00 N ATOM 0 H LYS A 26 -4.008 4.124 -0.977 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.276 2.902 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.551 5.125 1.213 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.100 5.696 0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.199 6.575 2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.894 5.006 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.297 5.083 4.741 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.348 4.322 3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.260 6.385 2.894 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.435 7.349 3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.086 6.791 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.458 6.920 5.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.883 5.390 5.304 1.00 0.00 H new ATOM 480 N ARG A 27 -5.287 2.399 2.811 1.00 0.00 N ATOM 481 CA ARG A 27 -6.454 1.977 3.579 1.00 0.00 C ATOM 482 C ARG A 27 -6.332 2.415 5.027 1.00 0.00 C ATOM 483 O ARG A 27 -5.277 2.860 5.482 1.00 0.00 O ATOM 484 CB ARG A 27 -6.613 0.436 3.542 1.00 0.00 C ATOM 485 CG ARG A 27 -8.030 -0.106 3.309 1.00 0.00 C ATOM 486 CD ARG A 27 -9.141 0.932 3.445 1.00 0.00 C ATOM 487 NE ARG A 27 -10.170 0.767 2.417 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.033 1.158 1.146 1.00 0.00 C ATOM 489 NH1 ARG A 27 -8.910 1.742 0.732 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.026 0.964 0.284 1.00 0.00 N ATOM 0 H ARG A 27 -4.404 2.020 3.154 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.327 2.445 3.125 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.966 0.046 2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.246 0.033 4.486 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.078 -0.541 2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.217 -0.913 4.018 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.597 0.849 4.432 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.714 1.932 3.374 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.048 0.325 2.688 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.143 1.895 1.387 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.817 2.036 -0.240 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.890 0.518 0.593 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.924 1.261 -0.686 1.00 0.00 H new ATOM 504 N TRP A 28 -7.424 2.240 5.738 1.00 0.00 N ATOM 505 CA TRP A 28 -7.500 2.567 7.157 1.00 0.00 C ATOM 506 C TRP A 28 -7.535 1.286 7.974 1.00 0.00 C ATOM 507 O TRP A 28 -8.567 0.617 8.061 1.00 0.00 O ATOM 508 CB TRP A 28 -8.733 3.421 7.450 1.00 0.00 C ATOM 509 CG TRP A 28 -8.928 3.744 8.899 1.00 0.00 C ATOM 510 CD1 TRP A 28 -10.105 3.729 9.578 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.925 4.143 9.841 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.904 4.082 10.885 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.572 4.343 11.075 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.546 4.347 9.765 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.886 4.737 12.221 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -5.866 4.738 10.902 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.536 4.929 12.116 1.00 0.00 C ATOM 0 H TRP A 28 -8.291 1.866 5.353 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.617 3.144 7.434 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.657 4.353 6.889 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.617 2.899 7.084 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.062 3.475 9.148 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.628 4.141 11.601 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.020 4.202 8.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.401 4.886 13.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -4.799 4.899 10.853 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.976 5.234 12.987 1.00 0.00 H new ATOM 528 N ASP A 29 -6.394 0.942 8.552 1.00 0.00 N ATOM 529 CA ASP A 29 -6.280 -0.276 9.347 1.00 0.00 C ATOM 530 C ASP A 29 -5.145 -0.175 10.367 1.00 0.00 C ATOM 531 O ASP A 29 -3.969 -0.321 9.971 1.00 0.00 O ATOM 532 CB ASP A 29 -6.064 -1.476 8.417 1.00 0.00 C ATOM 533 CG ASP A 29 -7.243 -2.430 8.419 1.00 0.00 C ATOM 534 OD1 ASP A 29 -7.328 -3.267 9.342 1.00 0.00 O ATOM 535 OD2 ASP A 29 -8.081 -2.339 7.497 1.00 0.00 O ATOM 536 OXT ASP A 29 -5.444 0.056 11.558 1.00 0.00 O ATOM 0 H ASP A 29 -5.534 1.487 8.487 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.207 -0.412 9.905 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.891 -1.119 7.402 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.166 -2.012 8.723 1.00 0.00 H new TER 541 ASP A 29