USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 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 22 LYS NZ :NH3+ 144:sc= -1.52 (180deg=-4.52!) USER MOD Set 1.2: A 31 ASN : amide:sc= -0.217 K(o=-1.7,f=-5.6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.969 K(o=-0.97,f=-4.9!) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= 0.201 (180deg=-0.933) USER MOD Single : A 24 SER OG : rot 180:sc=-0.00867 USER MOD Single : A 25 LYS NZ :NH3+ -123:sc= -0.56 (180deg=-1.94!) USER MOD Single : A 28 LYS NZ :NH3+ -158:sc= -0.0697 (180deg=-0.515) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.678 7.427 2.090 1.00 0.00 N ATOM 11 CA CYS A 2 -8.413 6.218 2.443 1.00 0.00 C ATOM 12 C CYS A 2 -7.642 5.393 3.471 1.00 0.00 C ATOM 13 O CYS A 2 -8.196 4.982 4.490 1.00 0.00 O ATOM 14 CB CYS A 2 -8.695 5.381 1.191 1.00 0.00 C ATOM 15 SG CYS A 2 -7.241 5.110 0.125 1.00 0.00 S ATOM 0 HA CYS A 2 -9.363 6.515 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.092 4.413 1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.472 5.873 0.607 1.00 0.00 H new ATOM 20 N LEU A 3 -6.360 5.164 3.199 1.00 0.00 N ATOM 21 CA LEU A 3 -5.504 4.395 4.096 1.00 0.00 C ATOM 22 C LEU A 3 -4.043 4.676 3.817 1.00 0.00 C ATOM 23 O LEU A 3 -3.654 4.941 2.678 1.00 0.00 O ATOM 24 CB LEU A 3 -5.785 2.898 3.965 1.00 0.00 C ATOM 25 CG LEU A 3 -7.018 2.400 4.721 1.00 0.00 C ATOM 26 CD1 LEU A 3 -8.134 2.047 3.750 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.666 1.199 5.589 1.00 0.00 C ATOM 0 H LEU A 3 -5.890 5.502 2.360 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.729 4.703 5.117 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.904 2.658 2.909 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.914 2.348 4.320 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.368 3.202 5.371 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.003 1.695 4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.407 2.930 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.794 1.263 3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.556 0.859 6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.289 0.393 4.959 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.901 1.484 6.311 1.00 0.00 H new ATOM 39 N GLU A 4 -3.238 4.632 4.867 1.00 0.00 N ATOM 40 CA GLU A 4 -1.822 4.898 4.733 1.00 0.00 C ATOM 41 C GLU A 4 -1.070 3.666 4.239 1.00 0.00 C ATOM 42 O GLU A 4 -1.599 2.555 4.251 1.00 0.00 O ATOM 43 CB GLU A 4 -1.235 5.375 6.062 1.00 0.00 C ATOM 44 CG GLU A 4 -0.182 6.461 5.905 1.00 0.00 C ATOM 45 CD GLU A 4 0.292 7.010 7.237 1.00 0.00 C ATOM 46 OE1 GLU A 4 -0.565 7.404 8.055 1.00 0.00 O ATOM 47 OE2 GLU A 4 1.521 7.045 7.460 1.00 0.00 O ATOM 0 H GLU A 4 -3.543 4.415 5.816 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.704 5.688 3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.041 5.750 6.692 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.794 4.524 6.581 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.671 6.059 5.358 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.591 7.274 5.306 1.00 0.00 H new ATOM 54 N PHE A 5 0.169 3.875 3.806 1.00 0.00 N ATOM 55 CA PHE A 5 1.003 2.788 3.305 1.00 0.00 C ATOM 56 C PHE A 5 1.159 1.690 4.358 1.00 0.00 C ATOM 57 O PHE A 5 0.808 1.881 5.523 1.00 0.00 O ATOM 58 CB PHE A 5 2.374 3.338 2.878 1.00 0.00 C ATOM 59 CG PHE A 5 3.557 2.620 3.473 1.00 0.00 C ATOM 60 CD1 PHE A 5 3.987 2.912 4.758 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.238 1.657 2.745 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.073 2.257 5.305 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.325 0.999 3.287 1.00 0.00 C ATOM 64 CZ PHE A 5 5.743 1.299 4.569 1.00 0.00 C ATOM 0 H PHE A 5 0.619 4.790 3.792 1.00 0.00 H new ATOM 0 HA PHE A 5 0.517 2.345 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.447 3.290 1.791 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.429 4.391 3.155 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.467 3.660 5.338 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.915 1.418 1.742 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.398 2.494 6.307 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.847 0.251 2.709 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.592 0.785 4.995 1.00 0.00 H new ATOM 74 N TRP A 6 1.690 0.545 3.939 1.00 0.00 N ATOM 75 CA TRP A 6 1.901 -0.588 4.839 1.00 0.00 C ATOM 76 C TRP A 6 0.592 -1.311 5.145 1.00 0.00 C ATOM 77 O TRP A 6 0.477 -2.515 4.923 1.00 0.00 O ATOM 78 CB TRP A 6 2.557 -0.128 6.145 1.00 0.00 C ATOM 79 CG TRP A 6 3.206 -1.241 6.908 1.00 0.00 C ATOM 80 CD1 TRP A 6 2.706 -2.496 7.113 1.00 0.00 C ATOM 81 CD2 TRP A 6 4.477 -1.202 7.568 1.00 0.00 C ATOM 82 NE1 TRP A 6 3.588 -3.238 7.860 1.00 0.00 N ATOM 83 CE2 TRP A 6 4.683 -2.467 8.152 1.00 0.00 C ATOM 84 CE3 TRP A 6 5.461 -0.221 7.721 1.00 0.00 C ATOM 85 CZ2 TRP A 6 5.831 -2.774 8.877 1.00 0.00 C ATOM 86 CZ3 TRP A 6 6.601 -0.528 8.441 1.00 0.00 C ATOM 87 CH2 TRP A 6 6.778 -1.796 9.011 1.00 0.00 C ATOM 0 H TRP A 6 1.984 0.375 2.977 1.00 0.00 H new ATOM 0 HA TRP A 6 2.567 -1.286 4.331 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.305 0.632 5.919 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.803 0.344 6.775 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.756 -2.852 6.742 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.450 -4.206 8.150 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.333 0.759 7.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.969 -3.750 9.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.368 0.222 8.566 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.680 -2.005 9.567 1.00 0.00 H new ATOM 98 N TRP A 7 -0.390 -0.572 5.663 1.00 0.00 N ATOM 99 CA TRP A 7 -1.692 -1.144 6.013 1.00 0.00 C ATOM 100 C TRP A 7 -2.158 -2.168 4.977 1.00 0.00 C ATOM 101 O TRP A 7 -1.971 -1.984 3.774 1.00 0.00 O ATOM 102 CB TRP A 7 -2.733 -0.033 6.166 1.00 0.00 C ATOM 103 CG TRP A 7 -2.712 0.620 7.517 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.983 0.231 8.606 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.453 1.777 7.925 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.227 1.074 9.663 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.125 2.030 9.271 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.362 2.622 7.283 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.674 3.093 9.983 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -4.905 3.677 7.991 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.560 3.905 9.330 1.00 0.00 C ATOM 0 H TRP A 7 -0.308 0.427 5.850 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.580 -1.665 6.964 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.560 0.725 5.402 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.725 -0.447 5.986 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.313 -0.616 8.632 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.807 1.000 10.590 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.635 2.453 6.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.409 3.270 11.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.607 4.337 7.504 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.002 4.738 9.856 1.00 0.00 H new ATOM 122 N LYS A 8 -2.755 -3.254 5.464 1.00 0.00 N ATOM 123 CA LYS A 8 -3.242 -4.330 4.601 1.00 0.00 C ATOM 124 C LYS A 8 -4.005 -3.792 3.394 1.00 0.00 C ATOM 125 O LYS A 8 -4.772 -2.836 3.504 1.00 0.00 O ATOM 126 CB LYS A 8 -4.137 -5.279 5.399 1.00 0.00 C ATOM 127 CG LYS A 8 -3.536 -5.715 6.724 1.00 0.00 C ATOM 128 CD LYS A 8 -4.253 -6.929 7.289 1.00 0.00 C ATOM 129 CE LYS A 8 -3.288 -7.866 7.999 1.00 0.00 C ATOM 130 NZ LYS A 8 -3.704 -9.291 7.874 1.00 0.00 N ATOM 0 H LYS A 8 -2.914 -3.413 6.459 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.372 -4.871 4.230 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.093 -4.791 5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.344 -6.163 4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.480 -5.946 6.587 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.592 -4.893 7.438 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.026 -6.605 7.986 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.755 -7.464 6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.289 -7.742 7.582 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.229 -7.596 9.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.021 -9.897 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.647 -9.415 8.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.735 -9.557 6.869 1.00 0.00 H new ATOM 144 N CYS A 9 -3.789 -4.424 2.245 1.00 0.00 N ATOM 145 CA CYS A 9 -4.452 -4.026 1.010 1.00 0.00 C ATOM 146 C CYS A 9 -4.214 -5.062 -0.086 1.00 0.00 C ATOM 147 O CYS A 9 -3.499 -6.043 0.121 1.00 0.00 O ATOM 148 CB CYS A 9 -3.955 -2.652 0.555 1.00 0.00 C ATOM 149 SG CYS A 9 -2.217 -2.629 0.009 1.00 0.00 S ATOM 0 H CYS A 9 -3.156 -5.218 2.144 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.523 -3.964 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.586 -2.303 -0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.076 -1.945 1.375 1.00 0.00 H new ATOM 154 N ASN A 10 -4.815 -4.842 -1.251 1.00 0.00 N ATOM 155 CA ASN A 10 -4.665 -5.764 -2.372 1.00 0.00 C ATOM 156 C ASN A 10 -4.552 -5.006 -3.694 1.00 0.00 C ATOM 157 O ASN A 10 -4.673 -3.782 -3.729 1.00 0.00 O ATOM 158 CB ASN A 10 -5.848 -6.734 -2.422 1.00 0.00 C ATOM 159 CG ASN A 10 -5.467 -8.133 -1.980 1.00 0.00 C ATOM 160 OD1 ASN A 10 -4.314 -8.544 -2.107 1.00 0.00 O ATOM 161 ND2 ASN A 10 -6.438 -8.873 -1.457 1.00 0.00 N ATOM 0 H ASN A 10 -5.409 -4.036 -1.444 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.746 -6.331 -2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.649 -6.360 -1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.241 -6.771 -3.438 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.242 -9.823 -1.142 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -7.380 -8.491 -1.371 1.00 0.00 H new ATOM 168 N PRO A 11 -4.315 -5.728 -4.804 1.00 0.00 N ATOM 169 CA PRO A 11 -4.187 -5.117 -6.132 1.00 0.00 C ATOM 170 C PRO A 11 -5.441 -4.347 -6.535 1.00 0.00 C ATOM 171 O PRO A 11 -5.405 -3.127 -6.704 1.00 0.00 O ATOM 172 CB PRO A 11 -3.971 -6.314 -7.067 1.00 0.00 C ATOM 173 CG PRO A 11 -3.492 -7.414 -6.182 1.00 0.00 C ATOM 174 CD PRO A 11 -4.154 -7.190 -4.853 1.00 0.00 C ATOM 0 HA PRO A 11 -3.377 -4.388 -6.165 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.895 -6.590 -7.575 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.239 -6.083 -7.841 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.758 -8.389 -6.591 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.406 -7.394 -6.086 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.113 -7.704 -4.788 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.540 -7.556 -4.030 1.00 0.00 H new ATOM 182 N ASN A 12 -6.549 -5.066 -6.685 1.00 0.00 N ATOM 183 CA ASN A 12 -7.815 -4.449 -7.065 1.00 0.00 C ATOM 184 C ASN A 12 -8.475 -3.787 -5.860 1.00 0.00 C ATOM 185 O ASN A 12 -9.175 -2.783 -5.996 1.00 0.00 O ATOM 186 CB ASN A 12 -8.755 -5.495 -7.667 1.00 0.00 C ATOM 187 CG ASN A 12 -8.211 -6.091 -8.949 1.00 0.00 C ATOM 188 OD1 ASN A 12 -7.361 -5.498 -9.614 1.00 0.00 O ATOM 189 ND2 ASN A 12 -8.699 -7.274 -9.305 1.00 0.00 N ATOM 0 H ASN A 12 -6.596 -6.076 -6.549 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.611 -3.683 -7.813 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.921 -6.291 -6.941 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.724 -5.037 -7.865 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -8.370 -7.725 -10.158 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.403 -7.731 -8.725 1.00 0.00 H new ATOM 196 N ASP A 13 -8.243 -4.356 -4.682 1.00 0.00 N ATOM 197 CA ASP A 13 -8.808 -3.823 -3.447 1.00 0.00 C ATOM 198 C ASP A 13 -7.871 -2.798 -2.806 1.00 0.00 C ATOM 199 O ASP A 13 -8.081 -2.386 -1.666 1.00 0.00 O ATOM 200 CB ASP A 13 -9.090 -4.958 -2.462 1.00 0.00 C ATOM 201 CG ASP A 13 -10.489 -5.521 -2.615 1.00 0.00 C ATOM 202 OD1 ASP A 13 -11.461 -4.751 -2.460 1.00 0.00 O ATOM 203 OD2 ASP A 13 -10.614 -6.734 -2.890 1.00 0.00 O ATOM 0 H ASP A 13 -7.666 -5.188 -4.556 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.743 -3.321 -3.696 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.362 -5.755 -2.612 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.957 -4.593 -1.444 1.00 0.00 H new ATOM 208 N ASP A 14 -6.834 -2.396 -3.544 1.00 0.00 N ATOM 209 CA ASP A 14 -5.859 -1.425 -3.049 1.00 0.00 C ATOM 210 C ASP A 14 -6.542 -0.268 -2.324 1.00 0.00 C ATOM 211 O ASP A 14 -7.497 0.321 -2.831 1.00 0.00 O ATOM 212 CB ASP A 14 -5.017 -0.888 -4.207 1.00 0.00 C ATOM 213 CG ASP A 14 -3.934 0.068 -3.745 1.00 0.00 C ATOM 214 OD1 ASP A 14 -3.889 0.378 -2.536 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.127 0.505 -4.593 1.00 0.00 O ATOM 0 H ASP A 14 -6.649 -2.730 -4.490 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.212 -1.936 -2.336 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.558 -1.723 -4.736 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.667 -0.379 -4.919 1.00 0.00 H new ATOM 220 N LYS A 15 -6.044 0.049 -1.133 1.00 0.00 N ATOM 221 CA LYS A 15 -6.603 1.133 -0.335 1.00 0.00 C ATOM 222 C LYS A 15 -5.562 2.221 -0.088 1.00 0.00 C ATOM 223 O LYS A 15 -5.602 2.913 0.926 1.00 0.00 O ATOM 224 CB LYS A 15 -7.125 0.592 0.999 1.00 0.00 C ATOM 225 CG LYS A 15 -8.639 0.465 1.052 1.00 0.00 C ATOM 226 CD LYS A 15 -9.159 -0.450 -0.046 1.00 0.00 C ATOM 227 CE LYS A 15 -10.667 -0.332 -0.203 1.00 0.00 C ATOM 228 NZ LYS A 15 -11.039 0.567 -1.331 1.00 0.00 N ATOM 0 H LYS A 15 -5.254 -0.430 -0.700 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.432 1.572 -0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.680 -0.385 1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.795 1.250 1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.939 0.075 2.025 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.092 1.451 0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.673 -0.200 -0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.896 -1.482 0.184 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.093 -1.321 -0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.100 0.048 0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.075 0.621 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.654 1.518 -1.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.648 0.191 -2.218 1.00 0.00 H new ATOM 242 N CYS A 16 -4.633 2.374 -1.022 1.00 0.00 N ATOM 243 CA CYS A 16 -3.590 3.385 -0.897 1.00 0.00 C ATOM 244 C CYS A 16 -3.955 4.631 -1.699 1.00 0.00 C ATOM 245 O CYS A 16 -4.018 4.595 -2.927 1.00 0.00 O ATOM 246 CB CYS A 16 -2.244 2.823 -1.361 1.00 0.00 C ATOM 247 SG CYS A 16 -1.162 2.291 0.007 1.00 0.00 S ATOM 0 H CYS A 16 -4.580 1.813 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.504 3.665 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.423 1.975 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.726 3.582 -1.948 1.00 0.00 H new ATOM 252 N CYS A 17 -4.209 5.730 -0.992 1.00 0.00 N ATOM 253 CA CYS A 17 -4.585 6.985 -1.640 1.00 0.00 C ATOM 254 C CYS A 17 -3.456 8.013 -1.582 1.00 0.00 C ATOM 255 O CYS A 17 -3.626 9.103 -1.036 1.00 0.00 O ATOM 256 CB CYS A 17 -5.841 7.564 -0.983 1.00 0.00 C ATOM 257 SG CYS A 17 -7.355 6.588 -1.260 1.00 0.00 S ATOM 0 H CYS A 17 -4.162 5.777 0.026 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.787 6.764 -2.688 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.669 7.648 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.001 8.574 -1.360 1.00 0.00 H new ATOM 262 N ARG A 18 -2.308 7.668 -2.156 1.00 0.00 N ATOM 263 CA ARG A 18 -1.168 8.577 -2.172 1.00 0.00 C ATOM 264 C ARG A 18 -0.260 8.280 -3.363 1.00 0.00 C ATOM 265 O ARG A 18 -0.086 7.121 -3.743 1.00 0.00 O ATOM 266 CB ARG A 18 -0.376 8.472 -0.865 1.00 0.00 C ATOM 267 CG ARG A 18 -0.489 9.706 0.015 1.00 0.00 C ATOM 268 CD ARG A 18 -1.481 9.496 1.147 1.00 0.00 C ATOM 269 NE ARG A 18 -1.978 10.762 1.682 1.00 0.00 N ATOM 270 CZ ARG A 18 -1.277 11.551 2.492 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.050 11.208 2.866 1.00 0.00 N ATOM 272 NH2 ARG A 18 -1.805 12.685 2.933 1.00 0.00 N ATOM 0 H ARG A 18 -2.143 6.771 -2.613 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.547 9.595 -2.269 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.726 7.604 -0.306 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.674 8.298 -1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.490 9.950 0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.801 10.558 -0.590 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.320 8.900 0.788 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.005 8.927 1.945 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.918 11.058 1.419 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.360 10.336 2.532 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.483 11.817 3.487 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.748 12.952 2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.268 13.290 3.554 1.00 0.00 H new ATOM 286 N PRO A 19 0.334 9.323 -3.973 1.00 0.00 N ATOM 287 CA PRO A 19 1.225 9.161 -5.124 1.00 0.00 C ATOM 288 C PRO A 19 2.557 8.544 -4.758 1.00 0.00 C ATOM 289 O PRO A 19 3.434 8.394 -5.609 1.00 0.00 O ATOM 290 CB PRO A 19 1.424 10.592 -5.651 1.00 0.00 C ATOM 291 CG PRO A 19 0.453 11.443 -4.897 1.00 0.00 C ATOM 292 CD PRO A 19 0.189 10.734 -3.601 1.00 0.00 C ATOM 0 HA PRO A 19 0.794 8.481 -5.859 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.448 10.929 -5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.238 10.643 -6.724 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.863 12.437 -4.720 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.469 11.575 -5.463 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.900 11.025 -2.828 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.807 10.951 -3.216 1.00 0.00 H new ATOM 300 N LYS A 20 2.717 8.197 -3.495 1.00 0.00 N ATOM 301 CA LYS A 20 3.953 7.613 -3.045 1.00 0.00 C ATOM 302 C LYS A 20 3.782 6.141 -2.663 1.00 0.00 C ATOM 303 O LYS A 20 4.760 5.395 -2.599 1.00 0.00 O ATOM 304 CB LYS A 20 4.497 8.458 -1.903 1.00 0.00 C ATOM 305 CG LYS A 20 4.706 7.725 -0.582 1.00 0.00 C ATOM 306 CD LYS A 20 4.552 8.667 0.598 1.00 0.00 C ATOM 307 CE LYS A 20 3.170 9.297 0.621 1.00 0.00 C ATOM 308 NZ LYS A 20 2.793 9.768 1.981 1.00 0.00 N ATOM 0 H LYS A 20 2.008 8.311 -2.771 1.00 0.00 H new ATOM 0 HA LYS A 20 4.678 7.614 -3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.449 8.887 -2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.813 9.289 -1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.986 6.911 -0.497 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.699 7.276 -0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.722 8.122 1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.310 9.448 0.544 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.143 10.137 -0.074 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.435 8.571 0.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.904 9.314 2.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.545 9.520 2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.667 10.800 1.968 1.00 0.00 H new ATOM 322 N LEU A 21 2.542 5.724 -2.415 1.00 0.00 N ATOM 323 CA LEU A 21 2.273 4.336 -2.047 1.00 0.00 C ATOM 324 C LEU A 21 1.993 3.496 -3.286 1.00 0.00 C ATOM 325 O LEU A 21 1.764 4.029 -4.373 1.00 0.00 O ATOM 326 CB LEU A 21 1.086 4.238 -1.080 1.00 0.00 C ATOM 327 CG LEU A 21 0.858 5.460 -0.189 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.460 5.333 0.560 1.00 0.00 C ATOM 329 CD2 LEU A 21 2.011 5.632 0.789 1.00 0.00 C ATOM 0 H LEU A 21 1.716 6.320 -2.461 1.00 0.00 H new ATOM 0 HA LEU A 21 3.162 3.951 -1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.181 4.060 -1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.231 3.367 -0.441 1.00 0.00 H new ATOM 0 HG LEU A 21 0.812 6.345 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.607 6.211 1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.279 5.258 -0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.440 4.439 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.830 6.507 1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.089 4.746 1.419 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.940 5.767 0.236 1.00 0.00 H new ATOM 341 N LYS A 22 2.009 2.179 -3.115 1.00 0.00 N ATOM 342 CA LYS A 22 1.755 1.261 -4.218 1.00 0.00 C ATOM 343 C LYS A 22 1.481 -0.144 -3.696 1.00 0.00 C ATOM 344 O LYS A 22 2.403 -0.934 -3.497 1.00 0.00 O ATOM 345 CB LYS A 22 2.947 1.239 -5.178 1.00 0.00 C ATOM 346 CG LYS A 22 4.268 0.903 -4.502 1.00 0.00 C ATOM 347 CD LYS A 22 4.767 -0.478 -4.900 1.00 0.00 C ATOM 348 CE LYS A 22 6.264 -0.475 -5.159 1.00 0.00 C ATOM 349 NZ LYS A 22 7.033 -0.975 -3.985 1.00 0.00 N ATOM 0 H LYS A 22 2.195 1.723 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 22 0.874 1.610 -4.756 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.755 0.510 -5.965 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.033 2.213 -5.660 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.014 1.651 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.145 0.948 -3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.535 -1.192 -4.110 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.242 -0.812 -5.795 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.483 -1.096 -6.028 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.588 0.537 -5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.855 -1.520 -4.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.358 -0.169 -3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.423 -1.586 -3.405 1.00 0.00 H new ATOM 363 N CYS A 23 0.205 -0.448 -3.473 1.00 0.00 N ATOM 364 CA CYS A 23 -0.192 -1.759 -2.971 1.00 0.00 C ATOM 365 C CYS A 23 0.345 -2.871 -3.864 1.00 0.00 C ATOM 366 O CYS A 23 -0.299 -3.269 -4.835 1.00 0.00 O ATOM 367 CB CYS A 23 -1.715 -1.856 -2.879 1.00 0.00 C ATOM 368 SG CYS A 23 -2.309 -3.279 -1.911 1.00 0.00 S ATOM 0 H CYS A 23 -0.570 0.195 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 23 0.234 -1.880 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.101 -0.939 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.126 -1.918 -3.886 1.00 0.00 H new ATOM 373 N SER A 24 1.530 -3.367 -3.530 1.00 0.00 N ATOM 374 CA SER A 24 2.157 -4.431 -4.302 1.00 0.00 C ATOM 375 C SER A 24 2.071 -5.762 -3.564 1.00 0.00 C ATOM 376 O SER A 24 1.880 -5.801 -2.346 1.00 0.00 O ATOM 377 CB SER A 24 3.620 -4.088 -4.590 1.00 0.00 C ATOM 378 OG SER A 24 4.207 -5.044 -5.456 1.00 0.00 O ATOM 0 H SER A 24 2.076 -3.049 -2.729 1.00 0.00 H new ATOM 0 HA SER A 24 1.621 -4.524 -5.246 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.683 -3.098 -5.041 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.178 -4.049 -3.655 1.00 0.00 H new ATOM 0 HG SER A 24 5.141 -4.801 -5.626 1.00 0.00 H new ATOM 384 N LYS A 25 2.219 -6.852 -4.311 1.00 0.00 N ATOM 385 CA LYS A 25 2.162 -8.188 -3.733 1.00 0.00 C ATOM 386 C LYS A 25 3.521 -8.609 -3.172 1.00 0.00 C ATOM 387 O LYS A 25 3.714 -9.768 -2.806 1.00 0.00 O ATOM 388 CB LYS A 25 1.698 -9.200 -4.784 1.00 0.00 C ATOM 389 CG LYS A 25 2.620 -9.292 -5.988 1.00 0.00 C ATOM 390 CD LYS A 25 3.549 -10.490 -5.890 1.00 0.00 C ATOM 391 CE LYS A 25 2.801 -11.795 -6.115 1.00 0.00 C ATOM 392 NZ LYS A 25 2.441 -12.457 -4.830 1.00 0.00 N ATOM 0 H LYS A 25 2.379 -6.835 -5.318 1.00 0.00 H new ATOM 0 HA LYS A 25 1.446 -8.166 -2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.621 -10.183 -4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.698 -8.927 -5.122 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.025 -9.366 -6.898 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.210 -8.379 -6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.346 -10.395 -6.627 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.022 -10.505 -4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.895 -11.600 -6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.417 -12.469 -6.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.840 -13.417 -4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.825 -11.906 -4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.406 -12.511 -4.745 1.00 0.00 H new ATOM 406 N LEU A 26 4.461 -7.666 -3.103 1.00 0.00 N ATOM 407 CA LEU A 26 5.793 -7.950 -2.582 1.00 0.00 C ATOM 408 C LEU A 26 5.706 -8.665 -1.239 1.00 0.00 C ATOM 409 O LEU A 26 6.437 -9.623 -0.985 1.00 0.00 O ATOM 410 CB LEU A 26 6.593 -6.655 -2.433 1.00 0.00 C ATOM 411 CG LEU A 26 7.249 -6.147 -3.718 1.00 0.00 C ATOM 412 CD1 LEU A 26 7.497 -4.649 -3.634 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.550 -6.891 -3.980 1.00 0.00 C ATOM 0 H LEU A 26 4.322 -6.701 -3.402 1.00 0.00 H new ATOM 0 HA LEU A 26 6.303 -8.603 -3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.930 -5.879 -2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.369 -6.810 -1.684 1.00 0.00 H new ATOM 0 HG LEU A 26 6.571 -6.336 -4.550 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.964 -4.305 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.549 -4.131 -3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.156 -4.436 -2.792 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.004 -6.518 -4.898 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.234 -6.733 -3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.345 -7.957 -4.084 1.00 0.00 H new ATOM 425 N PHE A 27 4.803 -8.198 -0.382 1.00 0.00 N ATOM 426 CA PHE A 27 4.620 -8.802 0.930 1.00 0.00 C ATOM 427 C PHE A 27 3.197 -8.602 1.450 1.00 0.00 C ATOM 428 O PHE A 27 2.954 -8.719 2.649 1.00 0.00 O ATOM 429 CB PHE A 27 5.636 -8.240 1.929 1.00 0.00 C ATOM 430 CG PHE A 27 5.564 -6.750 2.110 1.00 0.00 C ATOM 431 CD1 PHE A 27 5.740 -5.895 1.032 1.00 0.00 C ATOM 432 CD2 PHE A 27 5.331 -6.205 3.361 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.682 -4.524 1.201 1.00 0.00 C ATOM 434 CE2 PHE A 27 5.275 -4.836 3.537 1.00 0.00 C ATOM 435 CZ PHE A 27 5.450 -3.995 2.456 1.00 0.00 C ATOM 0 H PHE A 27 4.189 -7.406 -0.573 1.00 0.00 H new ATOM 0 HA PHE A 27 4.787 -9.874 0.823 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.482 -8.720 2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 27 6.640 -8.506 1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.924 -6.305 0.050 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.191 -6.858 4.210 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.818 -3.868 0.354 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.095 -4.424 4.519 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.406 -2.924 2.591 1.00 0.00 H new ATOM 445 N LYS A 28 2.258 -8.330 0.534 1.00 0.00 N ATOM 446 CA LYS A 28 0.843 -8.142 0.882 1.00 0.00 C ATOM 447 C LYS A 28 0.549 -6.758 1.454 1.00 0.00 C ATOM 448 O LYS A 28 -0.473 -6.569 2.115 1.00 0.00 O ATOM 449 CB LYS A 28 0.385 -9.203 1.885 1.00 0.00 C ATOM 450 CG LYS A 28 0.280 -10.597 1.290 1.00 0.00 C ATOM 451 CD LYS A 28 -1.162 -11.068 1.215 1.00 0.00 C ATOM 452 CE LYS A 28 -1.605 -11.719 2.516 1.00 0.00 C ATOM 453 NZ LYS A 28 -0.873 -12.988 2.780 1.00 0.00 N ATOM 0 H LYS A 28 2.455 -8.235 -0.462 1.00 0.00 H new ATOM 0 HA LYS A 28 0.289 -8.243 -0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.083 -9.226 2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.586 -8.915 2.288 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.716 -10.600 0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.860 -11.295 1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.811 -10.221 0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.271 -11.779 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.441 -11.027 3.342 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.676 -11.919 2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.426 -13.579 3.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.732 -13.500 1.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.051 -12.773 3.206 1.00 0.00 H new ATOM 467 N LEU A 29 1.426 -5.793 1.210 1.00 0.00 N ATOM 468 CA LEU A 29 1.211 -4.444 1.731 1.00 0.00 C ATOM 469 C LEU A 29 1.661 -3.377 0.739 1.00 0.00 C ATOM 470 O LEU A 29 2.172 -3.684 -0.338 1.00 0.00 O ATOM 471 CB LEU A 29 1.953 -4.258 3.057 1.00 0.00 C ATOM 472 CG LEU A 29 1.512 -5.175 4.207 1.00 0.00 C ATOM 473 CD1 LEU A 29 0.000 -5.147 4.385 1.00 0.00 C ATOM 474 CD2 LEU A 29 2.005 -6.595 3.979 1.00 0.00 C ATOM 0 H LEU A 29 2.280 -5.912 0.665 1.00 0.00 H new ATOM 0 HA LEU A 29 0.140 -4.327 1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.017 -4.415 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.832 -3.223 3.377 1.00 0.00 H new ATOM 0 HG LEU A 29 1.961 -4.800 5.127 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.282 -5.806 5.206 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.321 -4.130 4.609 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.481 -5.485 3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.682 -7.229 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.593 -6.978 3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.094 -6.598 3.923 1.00 0.00 H new ATOM 486 N CYS A 30 1.468 -2.115 1.121 1.00 0.00 N ATOM 487 CA CYS A 30 1.854 -0.986 0.279 1.00 0.00 C ATOM 488 C CYS A 30 3.323 -0.636 0.493 1.00 0.00 C ATOM 489 O CYS A 30 3.961 -1.139 1.418 1.00 0.00 O ATOM 490 CB CYS A 30 0.976 0.230 0.589 1.00 0.00 C ATOM 491 SG CYS A 30 -0.292 0.586 -0.672 1.00 0.00 S ATOM 0 H CYS A 30 1.045 -1.850 2.011 1.00 0.00 H new ATOM 0 HA CYS A 30 1.712 -1.270 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.483 0.071 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.616 1.106 0.701 1.00 0.00 H new ATOM 496 N ASN A 31 3.854 0.232 -0.363 1.00 0.00 N ATOM 497 CA ASN A 31 5.250 0.646 -0.261 1.00 0.00 C ATOM 498 C ASN A 31 5.394 2.149 -0.486 1.00 0.00 C ATOM 499 O ASN A 31 4.986 2.674 -1.521 1.00 0.00 O ATOM 500 CB ASN A 31 6.104 -0.116 -1.273 1.00 0.00 C ATOM 501 CG ASN A 31 6.479 -1.503 -0.787 1.00 0.00 C ATOM 502 OD1 ASN A 31 6.120 -2.507 -1.402 1.00 0.00 O ATOM 503 ND2 ASN A 31 7.203 -1.565 0.324 1.00 0.00 N ATOM 0 H ASN A 31 3.341 0.661 -1.133 1.00 0.00 H new ATOM 0 HA ASN A 31 5.597 0.415 0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.560 -0.199 -2.214 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.012 0.452 -1.478 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.484 -2.471 0.700 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.479 -0.707 0.802 1.00 0.00 H new ATOM 510 N PHE A 32 5.982 2.834 0.492 1.00 0.00 N ATOM 511 CA PHE A 32 6.187 4.276 0.402 1.00 0.00 C ATOM 512 C PHE A 32 7.067 4.624 -0.798 1.00 0.00 C ATOM 513 O PHE A 32 7.269 3.799 -1.689 1.00 0.00 O ATOM 514 CB PHE A 32 6.823 4.799 1.696 1.00 0.00 C ATOM 515 CG PHE A 32 5.956 5.768 2.455 1.00 0.00 C ATOM 516 CD1 PHE A 32 4.581 5.601 2.504 1.00 0.00 C ATOM 517 CD2 PHE A 32 6.520 6.841 3.126 1.00 0.00 C ATOM 518 CE1 PHE A 32 3.786 6.487 3.208 1.00 0.00 C ATOM 519 CE2 PHE A 32 5.730 7.730 3.830 1.00 0.00 C ATOM 520 CZ PHE A 32 4.361 7.553 3.872 1.00 0.00 C ATOM 0 H PHE A 32 6.325 2.413 1.356 1.00 0.00 H new ATOM 0 HA PHE A 32 5.217 4.755 0.265 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.056 3.953 2.342 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.768 5.285 1.454 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.125 4.770 1.987 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.590 6.984 3.099 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.716 6.345 3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.183 8.563 4.347 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.742 8.246 4.422 1.00 0.00 H new