USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 254 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= -0.448 K(o=0.35,f=-1.2!) USER MOD Set 1.2: A 9 THR OG1 : rot -80:sc= 0.803 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= -0.274 (180deg=-0.301) USER MOD Single : A 13 GLN : amide:sc= -4.52! C(o=-4.5!,f=-4.6!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 2 -1.806 5.290 5.425 1.00 0.00 N ATOM 28 CA TRP A 2 -0.745 4.348 5.222 1.00 0.00 C ATOM 29 C TRP A 2 -0.943 2.828 5.532 1.00 0.00 C ATOM 30 O TRP A 2 -1.377 2.403 6.571 1.00 0.00 O ATOM 31 CB TRP A 2 0.367 4.932 6.001 1.00 0.00 C ATOM 32 CG TRP A 2 -0.024 5.533 7.326 1.00 0.00 C ATOM 33 CD1 TRP A 2 0.565 6.545 7.933 1.00 0.00 C ATOM 34 CD2 TRP A 2 -1.095 5.166 8.156 1.00 0.00 C ATOM 35 NE1 TRP A 2 0.078 6.720 9.203 1.00 0.00 N ATOM 36 CE2 TRP A 2 -0.977 5.878 9.356 1.00 0.00 C ATOM 37 CE3 TRP A 2 -2.098 4.264 7.999 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -1.841 5.677 10.424 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -2.961 4.072 9.025 1.00 0.00 C ATOM 40 CH2 TRP A 2 -2.828 4.753 10.244 1.00 0.00 C ATOM 0 HA TRP A 2 -0.603 4.248 4.146 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.112 4.156 6.178 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.846 5.703 5.398 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.334 7.158 7.486 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.442 7.365 9.905 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.205 3.712 7.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.737 6.224 11.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.776 3.374 8.901 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.516 4.543 11.050 1.00 0.00 H new ATOM 51 N PHE A 3 -0.600 2.025 4.534 1.00 0.00 N ATOM 52 CA PHE A 3 -0.717 0.563 4.544 1.00 0.00 C ATOM 53 C PHE A 3 -0.796 -0.103 3.151 1.00 0.00 C ATOM 54 O PHE A 3 -0.595 -1.303 2.990 1.00 0.00 O ATOM 55 CB PHE A 3 -2.029 0.350 5.036 1.00 0.00 C ATOM 56 CG PHE A 3 -2.168 -0.688 6.005 1.00 0.00 C ATOM 57 CD1 PHE A 3 -2.346 -1.965 5.597 1.00 0.00 C ATOM 58 CD2 PHE A 3 -2.184 -0.361 7.309 1.00 0.00 C ATOM 59 CE1 PHE A 3 -2.537 -2.953 6.511 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.397 -1.310 8.249 1.00 0.00 C ATOM 61 CZ PHE A 3 -2.574 -2.624 7.857 1.00 0.00 C ATOM 0 H PHE A 3 -0.217 2.383 3.659 1.00 0.00 H new ATOM 0 HA PHE A 3 0.143 0.164 5.082 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.388 1.281 5.475 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.681 0.123 4.192 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.336 -2.200 4.543 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.026 0.665 7.608 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.658 -3.978 6.193 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.428 -1.044 9.295 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.741 -3.392 8.598 1.00 0.00 H new ATOM 71 N TYR A 4 -1.195 0.723 2.223 1.00 0.00 N ATOM 72 CA TYR A 4 -1.472 0.418 0.797 1.00 0.00 C ATOM 73 C TYR A 4 -1.330 -1.037 0.405 1.00 0.00 C ATOM 74 O TYR A 4 -0.242 -1.598 0.392 1.00 0.00 O ATOM 75 CB TYR A 4 -0.641 1.324 -0.102 1.00 0.00 C ATOM 76 CG TYR A 4 -0.170 2.563 0.591 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.652 2.434 1.665 1.00 0.00 C ATOM 78 CD2 TYR A 4 -0.582 3.831 0.219 1.00 0.00 C ATOM 79 CE1 TYR A 4 1.076 3.504 2.377 1.00 0.00 C ATOM 80 CE2 TYR A 4 -0.157 4.936 0.922 1.00 0.00 C ATOM 81 CZ TYR A 4 0.677 4.769 2.011 1.00 0.00 C ATOM 82 OH TYR A 4 1.105 5.863 2.729 1.00 0.00 O ATOM 0 H TYR A 4 -1.355 1.708 2.433 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.533 0.625 0.654 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.222 0.769 -0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -1.233 1.604 -0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.977 1.447 1.960 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.241 3.954 -0.628 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.725 3.366 3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.473 5.925 0.625 1.00 0.00 H new ATOM 0 HH TYR A 4 0.731 6.679 2.336 1.00 0.00 H new ATOM 92 N PHE A 5 -2.482 -1.605 0.037 1.00 0.00 N ATOM 93 CA PHE A 5 -2.595 -2.963 -0.433 1.00 0.00 C ATOM 94 C PHE A 5 -2.467 -2.964 -1.942 1.00 0.00 C ATOM 95 O PHE A 5 -3.241 -2.298 -2.627 1.00 0.00 O ATOM 96 CB PHE A 5 -3.938 -3.558 -0.031 1.00 0.00 C ATOM 97 CG PHE A 5 -4.067 -4.993 -0.429 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.122 -5.923 -0.033 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.117 -5.407 -1.225 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.222 -7.231 -0.416 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.223 -6.718 -1.618 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.278 -7.631 -1.214 1.00 0.00 C ATOM 0 H PHE A 5 -3.374 -1.111 0.063 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.806 -3.568 0.013 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.063 -3.470 1.048 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.740 -2.982 -0.492 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.294 -5.611 0.587 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.862 -4.692 -1.541 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.480 -7.948 -0.097 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.046 -7.031 -2.243 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.361 -8.663 -1.521 1.00 0.00 H new ATOM 112 N ASN A 6 -1.511 -3.713 -2.468 1.00 0.00 N ATOM 113 CA ASN A 6 -1.323 -3.767 -3.892 1.00 0.00 C ATOM 114 C ASN A 6 -2.005 -5.011 -4.429 1.00 0.00 C ATOM 115 O ASN A 6 -1.435 -6.097 -4.452 1.00 0.00 O ATOM 116 CB ASN A 6 0.176 -3.743 -4.248 1.00 0.00 C ATOM 117 CG ASN A 6 0.379 -3.739 -5.757 1.00 0.00 C ATOM 118 OD1 ASN A 6 1.004 -4.640 -6.312 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.159 -2.710 -6.432 1.00 0.00 N ATOM 0 H ASN A 6 -0.862 -4.285 -1.927 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.772 -2.889 -4.356 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.643 -2.859 -3.812 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.671 -4.612 -3.813 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.056 -2.655 -7.445 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.670 -1.983 -5.931 1.00 0.00 H new ATOM 126 N ARG A 7 -3.252 -4.820 -4.826 1.00 0.00 N ATOM 127 CA ARG A 7 -4.105 -5.887 -5.347 1.00 0.00 C ATOM 128 C ARG A 7 -3.474 -6.662 -6.510 1.00 0.00 C ATOM 129 O ARG A 7 -3.851 -7.804 -6.777 1.00 0.00 O ATOM 130 CB ARG A 7 -5.408 -5.262 -5.808 1.00 0.00 C ATOM 131 CG ARG A 7 -5.290 -4.597 -7.154 1.00 0.00 C ATOM 132 CD ARG A 7 -6.646 -4.404 -7.829 1.00 0.00 C ATOM 133 NE ARG A 7 -6.506 -3.764 -9.156 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.525 -3.228 -9.833 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.758 -3.251 -9.331 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.310 -2.668 -11.019 1.00 0.00 N ATOM 0 H ARG A 7 -3.711 -3.909 -4.797 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.259 -6.609 -4.546 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.179 -6.031 -5.854 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.734 -4.527 -5.072 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.805 -3.628 -7.036 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.649 -5.198 -7.798 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.139 -5.370 -7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.286 -3.791 -7.194 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.578 -3.730 -9.578 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.931 -3.680 -8.422 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.530 -2.839 -9.855 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.368 -2.648 -11.410 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.087 -2.258 -11.538 1.00 0.00 H new ATOM 150 N ILE A 8 -2.538 -6.026 -7.210 1.00 0.00 N ATOM 151 CA ILE A 8 -1.882 -6.645 -8.365 1.00 0.00 C ATOM 152 C ILE A 8 -0.940 -7.772 -7.930 1.00 0.00 C ATOM 153 O ILE A 8 -0.984 -8.871 -8.486 1.00 0.00 O ATOM 154 CB ILE A 8 -1.089 -5.591 -9.201 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.016 -4.512 -9.829 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.236 -6.268 -10.271 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.359 -4.728 -11.295 1.00 0.00 C ATOM 0 H ILE A 8 -2.215 -5.082 -7.000 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.669 -7.066 -8.991 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.425 -5.074 -8.508 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.943 -4.475 -9.257 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.537 -3.538 -9.724 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.305 -5.511 -10.838 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.476 -6.943 -9.796 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.879 -6.835 -10.944 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.009 -3.923 -11.639 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.443 -4.732 -11.886 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.871 -5.683 -11.412 1.00 0.00 H new ATOM 169 N THR A 9 -0.094 -7.496 -6.941 1.00 0.00 N ATOM 170 CA THR A 9 0.857 -8.491 -6.436 1.00 0.00 C ATOM 171 C THR A 9 0.361 -9.154 -5.155 1.00 0.00 C ATOM 172 O THR A 9 0.834 -10.222 -4.760 1.00 0.00 O ATOM 173 CB THR A 9 2.208 -7.832 -6.199 1.00 0.00 C ATOM 174 OG1 THR A 9 2.166 -6.952 -5.086 1.00 0.00 O ATOM 175 CG2 THR A 9 2.665 -7.041 -7.396 1.00 0.00 C ATOM 0 H THR A 9 -0.045 -6.592 -6.471 1.00 0.00 H new ATOM 0 HA THR A 9 0.956 -9.273 -7.188 1.00 0.00 H new ATOM 0 HB THR A 9 2.909 -8.645 -6.009 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.767 -6.099 -5.358 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.633 -6.587 -7.184 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.755 -7.703 -8.257 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.938 -6.259 -7.614 1.00 0.00 H new ATOM 183 N GLY A 10 -0.588 -8.495 -4.522 1.00 0.00 N ATOM 184 CA GLY A 10 -1.174 -8.968 -3.286 1.00 0.00 C ATOM 185 C GLY A 10 -0.393 -8.535 -2.052 1.00 0.00 C ATOM 186 O GLY A 10 -0.635 -9.038 -0.954 1.00 0.00 O ATOM 0 H GLY A 10 -0.976 -7.612 -4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.196 -8.598 -3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.230 -10.056 -3.310 1.00 0.00 H new ATOM 190 N LYS A 11 0.539 -7.593 -2.231 1.00 0.00 N ATOM 191 CA LYS A 11 1.347 -7.076 -1.150 1.00 0.00 C ATOM 192 C LYS A 11 0.672 -5.862 -0.538 1.00 0.00 C ATOM 193 O LYS A 11 -0.412 -5.469 -0.962 1.00 0.00 O ATOM 194 CB LYS A 11 2.729 -6.734 -1.697 1.00 0.00 C ATOM 195 CG LYS A 11 3.505 -7.935 -2.228 1.00 0.00 C ATOM 196 CD LYS A 11 4.175 -8.735 -1.117 1.00 0.00 C ATOM 197 CE LYS A 11 5.104 -7.873 -0.270 1.00 0.00 C ATOM 198 NZ LYS A 11 6.318 -7.450 -1.025 1.00 0.00 N ATOM 0 H LYS A 11 0.746 -7.174 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 11 1.456 -7.822 -0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.620 -6.003 -2.498 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.312 -6.258 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.828 -8.585 -2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.263 -7.591 -2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.411 -9.179 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.742 -9.557 -1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.565 -6.990 0.074 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.405 -8.429 0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.897 -6.825 -0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.873 -8.289 -1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.032 -6.941 -1.885 1.00 0.00 H new ATOM 212 N ARG A 12 1.297 -5.294 0.476 1.00 0.00 N ATOM 213 CA ARG A 12 0.747 -4.158 1.165 1.00 0.00 C ATOM 214 C ARG A 12 1.772 -3.547 2.105 1.00 0.00 C ATOM 215 O ARG A 12 2.705 -4.234 2.529 1.00 0.00 O ATOM 216 CB ARG A 12 -0.544 -4.607 1.871 1.00 0.00 C ATOM 217 CG ARG A 12 -0.469 -4.793 3.374 1.00 0.00 C ATOM 218 CD ARG A 12 -1.830 -4.591 4.003 1.00 0.00 C ATOM 219 NE ARG A 12 -2.798 -5.601 3.550 1.00 0.00 N ATOM 220 CZ ARG A 12 -4.125 -5.455 3.620 1.00 0.00 C ATOM 221 NH1 ARG A 12 -4.660 -4.343 4.119 1.00 0.00 N ATOM 222 NH2 ARG A 12 -4.920 -6.424 3.181 1.00 0.00 N ATOM 0 H ARG A 12 2.196 -5.611 0.839 1.00 0.00 H new ATOM 0 HA ARG A 12 0.492 -3.363 0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.321 -3.873 1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.864 -5.550 1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.100 -5.793 3.604 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.243 -4.085 3.799 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.739 -4.636 5.088 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.200 -3.596 3.756 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.433 -6.469 3.157 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.056 -3.592 4.453 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.674 -4.242 4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.518 -7.277 2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.933 -6.316 3.233 1.00 0.00 H new ATOM 236 N GLN A 13 1.656 -2.237 2.384 1.00 0.00 N ATOM 237 CA GLN A 13 2.644 -1.603 3.199 1.00 0.00 C ATOM 238 C GLN A 13 2.153 -0.401 3.947 1.00 0.00 C ATOM 239 O GLN A 13 1.694 0.558 3.366 1.00 0.00 O ATOM 240 CB GLN A 13 3.756 -1.175 2.295 1.00 0.00 C ATOM 241 CG GLN A 13 4.976 -1.988 2.533 1.00 0.00 C ATOM 242 CD GLN A 13 6.182 -1.604 1.702 1.00 0.00 C ATOM 243 OE1 GLN A 13 7.118 -2.390 1.561 1.00 0.00 O ATOM 244 NE2 GLN A 13 6.183 -0.403 1.157 1.00 0.00 N ATOM 0 H GLN A 13 0.903 -1.632 2.057 1.00 0.00 H new ATOM 0 HA GLN A 13 2.952 -2.325 3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.444 -1.276 1.255 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.979 -0.121 2.460 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.243 -1.913 3.587 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.739 -3.034 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.388 0.221 1.296 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.979 -0.098 0.596 1.00 0.00 H new ATOM 253 N PHE A 14 2.365 -0.420 5.234 1.00 0.00 N ATOM 254 CA PHE A 14 2.024 0.729 6.062 1.00 0.00 C ATOM 255 C PHE A 14 2.907 1.892 5.599 1.00 0.00 C ATOM 256 O PHE A 14 2.539 3.052 5.726 1.00 0.00 O ATOM 257 CB PHE A 14 2.256 0.422 7.563 1.00 0.00 C ATOM 258 CG PHE A 14 1.416 1.202 8.531 1.00 0.00 C ATOM 259 CD1 PHE A 14 0.054 1.375 8.337 1.00 0.00 C ATOM 260 CD2 PHE A 14 1.993 1.724 9.677 1.00 0.00 C ATOM 261 CE1 PHE A 14 -0.699 2.056 9.264 1.00 0.00 C ATOM 262 CE2 PHE A 14 1.237 2.400 10.606 1.00 0.00 C ATOM 263 CZ PHE A 14 -0.110 2.564 10.399 1.00 0.00 C ATOM 0 H PHE A 14 2.769 -1.208 5.740 1.00 0.00 H new ATOM 0 HA PHE A 14 0.969 0.979 5.954 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.074 -0.640 7.729 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.305 0.606 7.793 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.418 0.973 7.453 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.053 1.598 9.844 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.758 2.193 9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.701 2.800 11.495 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.708 3.092 11.127 1.00 0.00 H new ATOM 273 N GLU A 15 4.066 1.556 5.009 1.00 0.00 N ATOM 274 CA GLU A 15 4.970 2.530 4.477 1.00 0.00 C ATOM 275 C GLU A 15 4.611 2.847 3.058 1.00 0.00 C ATOM 276 O GLU A 15 3.655 2.316 2.491 1.00 0.00 O ATOM 277 CB GLU A 15 6.372 1.964 4.492 1.00 0.00 C ATOM 278 CG GLU A 15 7.389 2.885 5.101 1.00 0.00 C ATOM 279 CD GLU A 15 8.488 3.285 4.133 1.00 0.00 C ATOM 280 OE1 GLU A 15 9.488 2.544 4.032 1.00 0.00 O ATOM 281 OE2 GLU A 15 8.346 4.338 3.476 1.00 0.00 O ATOM 0 H GLU A 15 4.383 0.593 4.898 1.00 0.00 H new ATOM 0 HA GLU A 15 4.910 3.434 5.084 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.369 1.024 5.045 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.671 1.732 3.470 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.887 3.783 5.462 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.836 2.399 5.968 1.00 0.00 H new ATOM 288 N ARG A 16 5.445 3.669 2.488 1.00 0.00 N ATOM 289 CA ARG A 16 5.329 4.051 1.107 1.00 0.00 C ATOM 290 C ARG A 16 5.194 2.760 0.302 1.00 0.00 C ATOM 291 O ARG A 16 5.926 1.830 0.570 1.00 0.00 O ATOM 292 CB ARG A 16 6.574 4.835 0.725 1.00 0.00 C ATOM 293 CG ARG A 16 6.673 5.106 -0.749 1.00 0.00 C ATOM 294 CD ARG A 16 8.104 5.398 -1.174 1.00 0.00 C ATOM 295 NE ARG A 16 8.434 6.819 -1.055 1.00 0.00 N ATOM 296 CZ ARG A 16 9.669 7.289 -0.858 1.00 0.00 C ATOM 297 NH1 ARG A 16 10.705 6.457 -0.766 1.00 0.00 N ATOM 298 NH2 ARG A 16 9.870 8.598 -0.756 1.00 0.00 N ATOM 0 H ARG A 16 6.233 4.098 2.973 1.00 0.00 H new ATOM 0 HA ARG A 16 4.464 4.685 0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.578 5.783 1.263 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.457 4.282 1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.298 4.246 -1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.037 5.953 -1.007 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.790 4.814 -0.561 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.248 5.078 -2.206 1.00 0.00 H new ATOM 0 HE ARG A 16 7.672 7.494 -1.127 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.560 5.451 -0.846 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.644 6.826 -0.616 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.082 9.242 -0.828 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.812 8.959 -0.606 1.00 0.00 H new ATOM 312 N PRO A 17 4.225 2.651 -0.630 1.00 0.00 N ATOM 313 CA PRO A 17 3.952 1.428 -1.376 1.00 0.00 C ATOM 314 C PRO A 17 5.182 0.629 -1.712 1.00 0.00 C ATOM 315 O PRO A 17 6.256 1.188 -1.944 1.00 0.00 O ATOM 316 CB PRO A 17 3.233 1.910 -2.644 1.00 0.00 C ATOM 317 CG PRO A 17 2.931 3.355 -2.422 1.00 0.00 C ATOM 318 CD PRO A 17 3.267 3.669 -0.994 1.00 0.00 C ATOM 0 HA PRO A 17 3.356 0.738 -0.779 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.861 1.773 -3.524 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.318 1.342 -2.814 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.515 3.978 -3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.880 3.563 -2.624 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.689 4.669 -0.894 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.383 3.631 -0.358 1.00 0.00 H new ATOM 326 N LYS A 18 5.002 -0.690 -1.764 1.00 0.00 N ATOM 327 CA LYS A 18 6.085 -1.615 -2.120 1.00 0.00 C ATOM 328 C LYS A 18 6.392 -1.435 -3.608 1.00 0.00 C ATOM 329 O LYS A 18 6.380 -2.383 -4.396 1.00 0.00 O ATOM 330 CB LYS A 18 5.711 -3.086 -1.817 1.00 0.00 C ATOM 331 CG LYS A 18 6.819 -3.896 -1.162 1.00 0.00 C ATOM 332 CD LYS A 18 8.205 -3.460 -1.621 1.00 0.00 C ATOM 333 CE LYS A 18 9.139 -4.650 -1.786 1.00 0.00 C ATOM 334 NZ LYS A 18 9.960 -4.547 -3.025 1.00 0.00 N ATOM 0 H LYS A 18 4.112 -1.147 -1.563 1.00 0.00 H new ATOM 0 HA LYS A 18 6.964 -1.386 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.836 -3.099 -1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.423 -3.574 -2.748 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.749 -3.794 -0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.678 -4.952 -1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.124 -2.926 -2.568 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.627 -2.763 -0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.797 -4.717 -0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.554 -5.569 -1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.582 -5.377 -3.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.334 -4.509 -3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.538 -3.683 -2.988 1.00 0.00 H new ATOM 348 N GLY A 19 6.646 -0.182 -3.959 1.00 0.00 N ATOM 349 CA GLY A 19 6.937 0.205 -5.317 1.00 0.00 C ATOM 350 C GLY A 19 6.358 1.571 -5.720 1.00 0.00 C ATOM 351 O GLY A 19 6.573 1.987 -6.860 1.00 0.00 O ATOM 0 H GLY A 19 6.654 0.595 -3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.018 0.227 -5.453 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.546 -0.556 -5.992 1.00 0.00 H new ATOM 355 N LEU A 20 5.630 2.294 -4.819 1.00 0.00 N ATOM 356 CA LEU A 20 5.069 3.607 -5.192 1.00 0.00 C ATOM 357 C LEU A 20 4.314 3.514 -6.522 1.00 0.00 C ATOM 358 O LEU A 20 4.570 4.261 -7.469 1.00 0.00 O ATOM 359 CB LEU A 20 6.209 4.632 -5.280 1.00 0.00 C ATOM 360 CG LEU A 20 6.202 5.811 -4.284 1.00 0.00 C ATOM 361 CD1 LEU A 20 7.567 6.482 -4.271 1.00 0.00 C ATOM 362 CD2 LEU A 20 5.125 6.833 -4.641 1.00 0.00 C ATOM 0 H LEU A 20 5.429 1.995 -3.865 1.00 0.00 H new ATOM 0 HA LEU A 20 4.357 3.927 -4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.150 4.096 -5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.208 5.047 -6.288 1.00 0.00 H new ATOM 0 HG LEU A 20 5.978 5.416 -3.293 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.557 7.314 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.325 5.759 -3.969 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.799 6.855 -5.269 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.146 7.651 -3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.313 7.225 -5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.146 6.354 -4.617 1.00 0.00 H new ATOM 374 N VAL A 21 3.401 2.557 -6.567 1.00 0.00 N ATOM 375 CA VAL A 21 2.590 2.284 -7.759 1.00 0.00 C ATOM 376 C VAL A 21 1.092 2.386 -7.548 1.00 0.00 C ATOM 377 O VAL A 21 0.586 2.862 -6.527 1.00 0.00 O ATOM 378 CB VAL A 21 2.926 0.908 -8.418 1.00 0.00 C ATOM 379 CG1 VAL A 21 2.916 1.005 -9.942 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.260 0.442 -7.983 1.00 0.00 C ATOM 0 H VAL A 21 3.195 1.942 -5.780 1.00 0.00 H new ATOM 0 HA VAL A 21 2.872 3.088 -8.438 1.00 0.00 H new ATOM 0 HB VAL A 21 2.160 0.200 -8.101 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.153 0.031 -10.370 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.928 1.319 -10.280 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.659 1.734 -10.265 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.480 -0.518 -8.450 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.014 1.171 -8.279 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.270 0.329 -6.899 1.00 0.00 H new ATOM 390 N LYS A 22 0.422 1.906 -8.565 1.00 0.00 N ATOM 391 CA LYS A 22 -1.030 1.826 -8.633 1.00 0.00 C ATOM 392 C LYS A 22 -1.444 0.447 -8.117 1.00 0.00 C ATOM 393 O LYS A 22 -0.582 -0.380 -7.812 1.00 0.00 O ATOM 394 CB LYS A 22 -1.528 2.033 -10.066 1.00 0.00 C ATOM 395 CG LYS A 22 -1.529 3.489 -10.509 1.00 0.00 C ATOM 396 CD LYS A 22 -1.492 3.612 -12.025 1.00 0.00 C ATOM 397 CE LYS A 22 -2.389 4.738 -12.517 1.00 0.00 C ATOM 398 NZ LYS A 22 -2.805 4.541 -13.934 1.00 0.00 N ATOM 0 H LYS A 22 0.881 1.546 -9.402 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.474 2.613 -8.023 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.901 1.456 -10.746 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.540 1.636 -10.151 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.419 3.987 -10.124 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.667 4.001 -10.080 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.468 3.793 -12.351 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.808 2.671 -12.475 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.274 4.799 -11.884 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.863 5.688 -12.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.415 5.330 -14.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.962 4.508 -14.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.329 3.647 -14.021 1.00 0.00 H new ATOM 412 N GLY A 23 -2.742 0.209 -7.957 1.00 0.00 N ATOM 413 CA GLY A 23 -3.179 -1.092 -7.393 1.00 0.00 C ATOM 414 C GLY A 23 -3.231 -1.010 -5.875 1.00 0.00 C ATOM 415 O GLY A 23 -4.051 -1.657 -5.223 1.00 0.00 O ATOM 0 H GLY A 23 -3.492 0.859 -8.194 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.161 -1.356 -7.785 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.491 -1.880 -7.699 1.00 0.00 H new ATOM 419 N TRP A 24 -2.319 -0.198 -5.338 1.00 0.00 N ATOM 420 CA TRP A 24 -2.155 0.047 -3.929 1.00 0.00 C ATOM 421 C TRP A 24 -3.372 0.761 -3.311 1.00 0.00 C ATOM 422 O TRP A 24 -3.884 1.732 -3.871 1.00 0.00 O ATOM 423 CB TRP A 24 -0.905 0.922 -3.787 1.00 0.00 C ATOM 424 CG TRP A 24 0.379 0.226 -4.126 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.171 0.427 -5.216 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.017 -0.789 -3.370 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.271 -0.368 -5.153 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.200 -1.136 -4.040 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.706 -1.432 -2.190 1.00 0.00 C ATOM 430 CZ2 TRP A 24 3.072 -2.101 -3.565 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.570 -2.399 -1.720 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.736 -2.726 -2.405 1.00 0.00 C ATOM 0 H TRP A 24 -1.653 0.322 -5.909 1.00 0.00 H new ATOM 0 HA TRP A 24 -2.058 -0.900 -3.398 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.012 1.795 -4.431 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.847 1.287 -2.762 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.955 1.120 -6.016 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.029 -0.384 -5.835 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.194 -1.184 -1.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.981 -2.347 -4.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.336 -2.914 -0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.387 -3.491 -2.008 1.00 0.00 H new ATOM 443 N GLU A 25 -3.805 0.282 -2.139 1.00 0.00 N ATOM 444 CA GLU A 25 -4.943 0.873 -1.406 1.00 0.00 C ATOM 445 C GLU A 25 -4.732 0.706 0.099 1.00 0.00 C ATOM 446 O GLU A 25 -4.948 -0.378 0.646 1.00 0.00 O ATOM 447 CB GLU A 25 -6.273 0.233 -1.827 1.00 0.00 C ATOM 448 CG GLU A 25 -6.868 0.856 -3.078 1.00 0.00 C ATOM 449 CD GLU A 25 -6.603 0.038 -4.332 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.921 -1.171 -4.335 1.00 0.00 O ATOM 451 OE2 GLU A 25 -6.079 0.608 -5.312 1.00 0.00 O ATOM 0 H GLU A 25 -3.384 -0.520 -1.670 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.991 1.934 -1.651 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.118 -0.832 -1.998 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.987 0.324 -1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.944 0.969 -2.945 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.457 1.857 -3.210 1.00 0.00 H new ATOM 458 N LYS A 26 -4.240 1.761 0.752 1.00 0.00 N ATOM 459 CA LYS A 26 -3.916 1.710 2.171 1.00 0.00 C ATOM 460 C LYS A 26 -5.119 1.584 3.085 1.00 0.00 C ATOM 461 O LYS A 26 -6.278 1.710 2.686 1.00 0.00 O ATOM 462 CB LYS A 26 -3.070 2.984 2.599 1.00 0.00 C ATOM 463 CG LYS A 26 -3.871 4.233 2.951 1.00 0.00 C ATOM 464 CD LYS A 26 -4.819 4.653 1.828 1.00 0.00 C ATOM 465 CE LYS A 26 -6.285 4.656 2.263 1.00 0.00 C ATOM 466 NZ LYS A 26 -7.208 4.721 1.095 1.00 0.00 N ATOM 0 H LYS A 26 -4.058 2.664 0.314 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.332 0.798 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.457 2.716 3.459 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.387 3.232 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.446 4.049 3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.185 5.052 3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.545 5.649 1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.697 3.976 0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.494 3.757 2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.468 5.507 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.193 4.721 1.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.025 5.592 0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.051 3.896 0.482 1.00 0.00 H new ATOM 480 N ARG A 27 -4.765 1.380 4.344 1.00 0.00 N ATOM 481 CA ARG A 27 -5.691 1.283 5.441 1.00 0.00 C ATOM 482 C ARG A 27 -5.219 2.272 6.464 1.00 0.00 C ATOM 483 O ARG A 27 -4.060 2.688 6.451 1.00 0.00 O ATOM 484 CB ARG A 27 -5.729 -0.130 6.054 1.00 0.00 C ATOM 485 CG ARG A 27 -7.126 -0.693 6.269 1.00 0.00 C ATOM 486 CD ARG A 27 -8.153 0.354 6.684 1.00 0.00 C ATOM 487 NE ARG A 27 -9.522 -0.100 6.443 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.134 -0.046 5.256 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.501 0.441 4.189 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.383 -0.481 5.134 1.00 0.00 N ATOM 0 H ARG A 27 -3.792 1.275 4.631 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.704 1.489 5.096 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.175 -0.808 5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.209 -0.110 7.012 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.460 -1.172 5.349 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.082 -1.468 7.034 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.028 0.586 7.742 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.974 1.277 6.132 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.044 -0.483 7.232 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.541 0.776 4.274 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.976 0.478 3.287 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.874 -0.856 5.946 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.851 -0.440 4.229 1.00 0.00 H new ATOM 504 N TRP A 28 -6.090 2.631 7.344 1.00 0.00 N ATOM 505 CA TRP A 28 -5.739 3.577 8.387 1.00 0.00 C ATOM 506 C TRP A 28 -5.557 2.809 9.675 1.00 0.00 C ATOM 507 O TRP A 28 -6.167 3.088 10.708 1.00 0.00 O ATOM 508 CB TRP A 28 -6.748 4.702 8.452 1.00 0.00 C ATOM 509 CG TRP A 28 -6.412 5.882 9.329 1.00 0.00 C ATOM 510 CD1 TRP A 28 -7.235 6.372 10.287 1.00 0.00 C ATOM 511 CD2 TRP A 28 -5.241 6.758 9.320 1.00 0.00 C ATOM 512 NE1 TRP A 28 -6.686 7.467 10.888 1.00 0.00 N ATOM 513 CE2 TRP A 28 -5.469 7.729 10.323 1.00 0.00 C ATOM 514 CE3 TRP A 28 -4.023 6.840 8.594 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -4.557 8.742 10.608 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -3.134 7.854 8.898 1.00 0.00 C ATOM 517 CH2 TRP A 28 -3.402 8.778 9.884 1.00 0.00 C ATOM 0 H TRP A 28 -7.052 2.294 7.376 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.794 4.076 8.175 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.909 5.070 7.439 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -7.696 4.286 8.794 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -8.197 5.952 10.541 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -7.116 8.005 11.640 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.796 6.123 7.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.758 9.474 11.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.207 7.924 8.349 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.677 9.552 10.089 1.00 0.00 H new ATOM 528 N ASP A 29 -4.653 1.828 9.542 1.00 0.00 N ATOM 529 CA ASP A 29 -4.251 0.913 10.635 1.00 0.00 C ATOM 530 C ASP A 29 -5.454 0.258 11.344 1.00 0.00 C ATOM 531 O ASP A 29 -5.225 -0.527 12.290 1.00 0.00 O ATOM 532 CB ASP A 29 -3.336 1.664 11.623 1.00 0.00 C ATOM 533 CG ASP A 29 -3.977 1.962 12.971 1.00 0.00 C ATOM 534 OD1 ASP A 29 -4.788 2.908 13.050 1.00 0.00 O ATOM 535 OD2 ASP A 29 -3.658 1.254 13.950 1.00 0.00 O ATOM 536 OXT ASP A 29 -6.609 0.503 10.933 1.00 0.00 O ATOM 0 H ASP A 29 -4.171 1.640 8.663 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.694 0.086 10.194 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.435 1.073 11.786 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.023 2.604 11.167 1.00 0.00 H new