USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=4 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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.21 K(o=-1.2,f=-5.2!) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= 0.853 (180deg=0.125!) USER MOD Single : A 20 LYS NZ :NH3+ 139:sc= -1.85 (180deg=-4.51!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.107 F(o=-0.78,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.447 7.051 1.807 1.00 0.00 N ATOM 11 CA CYS A 2 -8.237 5.887 2.190 1.00 0.00 C ATOM 12 C CYS A 2 -7.492 5.039 3.217 1.00 0.00 C ATOM 13 O CYS A 2 -8.064 4.621 4.224 1.00 0.00 O ATOM 14 CB CYS A 2 -8.582 5.046 0.958 1.00 0.00 C ATOM 15 SG CYS A 2 -7.149 4.619 -0.084 1.00 0.00 S ATOM 0 HA CYS A 2 -9.163 6.240 2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.066 4.126 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.307 5.590 0.353 1.00 0.00 H new ATOM 20 N LEU A 3 -6.210 4.793 2.959 1.00 0.00 N ATOM 21 CA LEU A 3 -5.386 4.001 3.865 1.00 0.00 C ATOM 22 C LEU A 3 -3.925 4.375 3.735 1.00 0.00 C ATOM 23 O LEU A 3 -3.401 4.525 2.631 1.00 0.00 O ATOM 24 CB LEU A 3 -5.583 2.506 3.606 1.00 0.00 C ATOM 25 CG LEU A 3 -6.853 1.910 4.221 1.00 0.00 C ATOM 26 CD1 LEU A 3 -7.886 1.610 3.143 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.524 0.652 5.013 1.00 0.00 C ATOM 0 H LEU A 3 -5.721 5.131 2.130 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.702 4.219 4.885 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.604 2.338 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.720 1.967 3.996 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.278 2.645 4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.779 1.188 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.147 2.531 2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.472 0.896 2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.438 0.243 5.442 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.072 -0.087 4.351 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.826 0.898 5.813 1.00 0.00 H new ATOM 39 N GLU A 4 -3.279 4.550 4.879 1.00 0.00 N ATOM 40 CA GLU A 4 -1.885 4.937 4.904 1.00 0.00 C ATOM 41 C GLU A 4 -0.960 3.754 4.628 1.00 0.00 C ATOM 42 O GLU A 4 -1.411 2.630 4.403 1.00 0.00 O ATOM 43 CB GLU A 4 -1.532 5.577 6.248 1.00 0.00 C ATOM 44 CG GLU A 4 -0.647 6.807 6.120 1.00 0.00 C ATOM 45 CD GLU A 4 -0.782 7.747 7.301 1.00 0.00 C ATOM 46 OE1 GLU A 4 -0.356 7.369 8.413 1.00 0.00 O ATOM 47 OE2 GLU A 4 -1.313 8.862 7.115 1.00 0.00 O ATOM 0 H GLU A 4 -3.702 4.429 5.799 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.737 5.667 4.108 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.452 5.853 6.763 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.027 4.839 6.871 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.393 6.494 6.027 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.903 7.340 5.205 1.00 0.00 H new ATOM 54 N PHE A 5 0.342 4.027 4.649 1.00 0.00 N ATOM 55 CA PHE A 5 1.360 3.008 4.403 1.00 0.00 C ATOM 56 C PHE A 5 1.138 1.773 5.274 1.00 0.00 C ATOM 57 O PHE A 5 0.414 1.821 6.268 1.00 0.00 O ATOM 58 CB PHE A 5 2.753 3.596 4.666 1.00 0.00 C ATOM 59 CG PHE A 5 3.853 2.572 4.726 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.518 2.179 3.576 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.222 2.006 5.936 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.529 1.239 3.632 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.233 1.066 5.997 1.00 0.00 C ATOM 64 CZ PHE A 5 5.887 0.682 4.844 1.00 0.00 C ATOM 0 H PHE A 5 0.720 4.956 4.836 1.00 0.00 H new ATOM 0 HA PHE A 5 1.285 2.697 3.361 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.985 4.316 3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.731 4.145 5.607 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.243 2.612 2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.714 2.303 6.841 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.039 0.940 2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.511 0.632 6.946 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.677 -0.053 4.889 1.00 0.00 H new ATOM 74 N TRP A 6 1.779 0.670 4.890 1.00 0.00 N ATOM 75 CA TRP A 6 1.679 -0.590 5.623 1.00 0.00 C ATOM 76 C TRP A 6 0.297 -1.222 5.477 1.00 0.00 C ATOM 77 O TRP A 6 0.178 -2.351 5.005 1.00 0.00 O ATOM 78 CB TRP A 6 2.009 -0.381 7.103 1.00 0.00 C ATOM 79 CG TRP A 6 2.004 -1.650 7.898 1.00 0.00 C ATOM 80 CD1 TRP A 6 0.926 -2.444 8.167 1.00 0.00 C ATOM 81 CD2 TRP A 6 3.129 -2.273 8.528 1.00 0.00 C ATOM 82 NE1 TRP A 6 1.313 -3.522 8.926 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.660 -3.440 9.161 1.00 0.00 C ATOM 84 CE3 TRP A 6 4.488 -1.958 8.618 1.00 0.00 C ATOM 85 CZ2 TRP A 6 3.502 -4.291 9.873 1.00 0.00 C ATOM 86 CZ3 TRP A 6 5.322 -2.803 9.326 1.00 0.00 C ATOM 87 CH2 TRP A 6 4.827 -3.957 9.944 1.00 0.00 C ATOM 0 H TRP A 6 2.379 0.625 4.066 1.00 0.00 H new ATOM 0 HA TRP A 6 2.407 -1.276 5.190 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.990 0.087 7.186 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.287 0.312 7.534 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -0.083 -2.253 7.832 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.697 -4.263 9.260 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.879 -1.070 8.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.123 -5.182 10.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.373 -2.569 9.404 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.505 -4.597 10.488 1.00 0.00 H new ATOM 98 N TRP A 7 -0.745 -0.499 5.887 1.00 0.00 N ATOM 99 CA TRP A 7 -2.115 -1.008 5.803 1.00 0.00 C ATOM 100 C TRP A 7 -2.342 -1.786 4.508 1.00 0.00 C ATOM 101 O TRP A 7 -2.470 -1.203 3.431 1.00 0.00 O ATOM 102 CB TRP A 7 -3.116 0.145 5.916 1.00 0.00 C ATOM 103 CG TRP A 7 -3.182 0.738 7.294 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.511 0.312 8.405 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.962 1.866 7.706 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.827 1.105 9.481 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.715 2.067 9.077 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.845 2.726 7.049 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -4.319 3.092 9.801 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.443 3.744 7.767 1.00 0.00 C ATOM 111 CH2 TRP A 7 -5.178 3.920 9.130 1.00 0.00 C ATOM 0 H TRP A 7 -0.668 0.439 6.280 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.270 -1.695 6.635 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.844 0.925 5.205 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.106 -0.213 5.634 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.831 -0.526 8.433 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.460 0.996 10.427 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.057 2.598 5.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.117 3.229 10.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.126 4.415 7.268 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.661 4.725 9.663 1.00 0.00 H new ATOM 122 N LYS A 8 -2.373 -3.113 4.630 1.00 0.00 N ATOM 123 CA LYS A 8 -2.565 -4.005 3.485 1.00 0.00 C ATOM 124 C LYS A 8 -3.618 -3.475 2.517 1.00 0.00 C ATOM 125 O LYS A 8 -4.489 -2.690 2.893 1.00 0.00 O ATOM 126 CB LYS A 8 -2.955 -5.404 3.971 1.00 0.00 C ATOM 127 CG LYS A 8 -3.265 -6.381 2.847 1.00 0.00 C ATOM 128 CD LYS A 8 -3.163 -7.823 3.318 1.00 0.00 C ATOM 129 CE LYS A 8 -3.761 -8.784 2.304 1.00 0.00 C ATOM 130 NZ LYS A 8 -3.559 -10.205 2.699 1.00 0.00 N ATOM 0 H LYS A 8 -2.266 -3.599 5.521 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.619 -4.055 2.945 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.143 -5.807 4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.827 -5.323 4.620 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.268 -6.192 2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.574 -6.217 2.020 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.117 -8.078 3.489 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.678 -7.932 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.827 -8.584 2.200 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.307 -8.611 1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.981 -10.828 1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.541 -10.403 2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.014 -10.378 3.618 1.00 0.00 H new ATOM 144 N CYS A 9 -3.523 -3.911 1.265 1.00 0.00 N ATOM 145 CA CYS A 9 -4.457 -3.488 0.229 1.00 0.00 C ATOM 146 C CYS A 9 -4.902 -4.672 -0.622 1.00 0.00 C ATOM 147 O CYS A 9 -4.507 -5.812 -0.374 1.00 0.00 O ATOM 148 CB CYS A 9 -3.817 -2.420 -0.663 1.00 0.00 C ATOM 149 SG CYS A 9 -2.042 -2.680 -0.991 1.00 0.00 S ATOM 0 H CYS A 9 -2.805 -4.560 0.943 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.333 -3.066 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.350 -2.391 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.949 -1.445 -0.194 1.00 0.00 H new ATOM 154 N ASN A 10 -5.725 -4.394 -1.628 1.00 0.00 N ATOM 155 CA ASN A 10 -6.224 -5.434 -2.520 1.00 0.00 C ATOM 156 C ASN A 10 -6.163 -4.974 -3.975 1.00 0.00 C ATOM 157 O ASN A 10 -6.324 -3.789 -4.267 1.00 0.00 O ATOM 158 CB ASN A 10 -7.660 -5.809 -2.146 1.00 0.00 C ATOM 159 CG ASN A 10 -7.774 -7.234 -1.642 1.00 0.00 C ATOM 160 OD1 ASN A 10 -6.874 -8.050 -1.841 1.00 0.00 O ATOM 161 ND2 ASN A 10 -8.886 -7.542 -0.984 1.00 0.00 N ATOM 0 H ASN A 10 -6.061 -3.456 -1.846 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.589 -6.313 -2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.023 -5.125 -1.379 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.304 -5.682 -3.016 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.019 -8.486 -0.621 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.607 -6.835 -0.841 1.00 0.00 H new ATOM 168 N PRO A 11 -5.927 -5.909 -4.912 1.00 0.00 N ATOM 169 CA PRO A 11 -5.844 -5.591 -6.341 1.00 0.00 C ATOM 170 C PRO A 11 -7.209 -5.307 -6.964 1.00 0.00 C ATOM 171 O PRO A 11 -7.300 -4.951 -8.139 1.00 0.00 O ATOM 172 CB PRO A 11 -5.236 -6.857 -6.944 1.00 0.00 C ATOM 173 CG PRO A 11 -5.665 -7.951 -6.030 1.00 0.00 C ATOM 174 CD PRO A 11 -5.720 -7.347 -4.652 1.00 0.00 C ATOM 0 HA PRO A 11 -5.263 -4.687 -6.522 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.595 -7.025 -7.959 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.149 -6.788 -6.998 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.639 -8.344 -6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.963 -8.784 -6.063 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.533 -7.769 -4.061 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.798 -7.526 -4.099 1.00 0.00 H new ATOM 182 N ASN A 12 -8.270 -5.469 -6.176 1.00 0.00 N ATOM 183 CA ASN A 12 -9.624 -5.231 -6.663 1.00 0.00 C ATOM 184 C ASN A 12 -10.120 -3.846 -6.256 1.00 0.00 C ATOM 185 O ASN A 12 -10.706 -3.126 -7.065 1.00 0.00 O ATOM 186 CB ASN A 12 -10.575 -6.302 -6.127 1.00 0.00 C ATOM 187 CG ASN A 12 -10.498 -7.592 -6.920 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.420 -8.016 -7.335 1.00 0.00 O ATOM 189 ND2 ASN A 12 -11.647 -8.224 -7.134 1.00 0.00 N ATOM 0 H ASN A 12 -8.217 -5.763 -5.201 1.00 0.00 H new ATOM 0 HA ASN A 12 -9.603 -5.281 -7.752 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.337 -6.506 -5.083 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.597 -5.923 -6.153 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.658 -9.097 -7.661 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.518 -7.836 -6.771 1.00 0.00 H new ATOM 196 N ASP A 13 -9.887 -3.480 -5.000 1.00 0.00 N ATOM 197 CA ASP A 13 -10.317 -2.182 -4.490 1.00 0.00 C ATOM 198 C ASP A 13 -9.124 -1.267 -4.233 1.00 0.00 C ATOM 199 O ASP A 13 -9.221 -0.049 -4.384 1.00 0.00 O ATOM 200 CB ASP A 13 -11.126 -2.358 -3.203 1.00 0.00 C ATOM 201 CG ASP A 13 -10.465 -3.312 -2.227 1.00 0.00 C ATOM 202 OD1 ASP A 13 -9.261 -3.596 -2.397 1.00 0.00 O ATOM 203 OD2 ASP A 13 -11.152 -3.775 -1.292 1.00 0.00 O ATOM 0 H ASP A 13 -9.403 -4.063 -4.317 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.947 -1.717 -5.248 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -11.257 -1.387 -2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -12.121 -2.728 -3.451 1.00 0.00 H new ATOM 208 N ASP A 14 -8.000 -1.859 -3.841 1.00 0.00 N ATOM 209 CA ASP A 14 -6.790 -1.094 -3.561 1.00 0.00 C ATOM 210 C ASP A 14 -7.002 -0.158 -2.375 1.00 0.00 C ATOM 211 O ASP A 14 -8.048 0.479 -2.254 1.00 0.00 O ATOM 212 CB ASP A 14 -6.370 -0.288 -4.793 1.00 0.00 C ATOM 213 CG ASP A 14 -4.970 0.279 -4.663 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.005 -0.512 -4.682 1.00 0.00 O ATOM 215 OD2 ASP A 14 -4.840 1.516 -4.542 1.00 0.00 O ATOM 0 H ASP A 14 -7.902 -2.866 -3.710 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.996 -1.798 -3.310 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.420 -0.926 -5.675 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.076 0.527 -4.948 1.00 0.00 H new ATOM 220 N LYS A 15 -6.003 -0.082 -1.501 1.00 0.00 N ATOM 221 CA LYS A 15 -6.083 0.775 -0.322 1.00 0.00 C ATOM 222 C LYS A 15 -4.994 1.849 -0.335 1.00 0.00 C ATOM 223 O LYS A 15 -5.014 2.770 0.480 1.00 0.00 O ATOM 224 CB LYS A 15 -5.972 -0.065 0.951 1.00 0.00 C ATOM 225 CG LYS A 15 -6.955 -1.223 1.003 1.00 0.00 C ATOM 226 CD LYS A 15 -8.397 -0.736 0.987 1.00 0.00 C ATOM 227 CE LYS A 15 -9.224 -1.471 -0.055 1.00 0.00 C ATOM 228 NZ LYS A 15 -10.604 -1.754 0.428 1.00 0.00 N ATOM 0 H LYS A 15 -5.130 -0.602 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.051 1.276 -0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.958 -0.456 1.031 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.135 0.578 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.784 -1.884 0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.779 -1.810 1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.841 -0.879 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.418 0.334 0.781 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.274 -0.874 -0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.731 -2.408 -0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.923 -2.669 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.608 -1.787 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.246 -1.003 0.103 1.00 0.00 H new ATOM 242 N CYS A 16 -4.047 1.733 -1.262 1.00 0.00 N ATOM 243 CA CYS A 16 -2.967 2.706 -1.365 1.00 0.00 C ATOM 244 C CYS A 16 -3.460 3.983 -2.034 1.00 0.00 C ATOM 245 O CYS A 16 -3.670 4.020 -3.247 1.00 0.00 O ATOM 246 CB CYS A 16 -1.793 2.120 -2.150 1.00 0.00 C ATOM 247 SG CYS A 16 -1.201 0.511 -1.528 1.00 0.00 S ATOM 0 H CYS A 16 -4.006 0.979 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.628 2.949 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.089 2.006 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.967 2.830 -2.129 1.00 0.00 H new ATOM 252 N CYS A 17 -3.651 5.027 -1.235 1.00 0.00 N ATOM 253 CA CYS A 17 -4.128 6.306 -1.749 1.00 0.00 C ATOM 254 C CYS A 17 -2.994 7.323 -1.839 1.00 0.00 C ATOM 255 O CYS A 17 -3.066 8.276 -2.615 1.00 0.00 O ATOM 256 CB CYS A 17 -5.244 6.852 -0.856 1.00 0.00 C ATOM 257 SG CYS A 17 -6.908 6.241 -1.282 1.00 0.00 S ATOM 0 H CYS A 17 -3.483 5.013 -0.229 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.518 6.138 -2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.027 6.589 0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.242 7.940 -0.916 1.00 0.00 H new ATOM 262 N ARG A 18 -1.950 7.120 -1.041 1.00 0.00 N ATOM 263 CA ARG A 18 -0.809 8.026 -1.037 1.00 0.00 C ATOM 264 C ARG A 18 -0.149 8.076 -2.414 1.00 0.00 C ATOM 265 O ARG A 18 -0.027 7.054 -3.089 1.00 0.00 O ATOM 266 CB ARG A 18 0.210 7.593 0.020 1.00 0.00 C ATOM 267 CG ARG A 18 0.330 8.567 1.182 1.00 0.00 C ATOM 268 CD ARG A 18 -0.355 8.037 2.432 1.00 0.00 C ATOM 269 NE ARG A 18 0.605 7.701 3.481 1.00 0.00 N ATOM 270 CZ ARG A 18 1.378 8.595 4.094 1.00 0.00 C ATOM 271 NH1 ARG A 18 1.306 9.880 3.767 1.00 0.00 N ATOM 272 NH2 ARG A 18 2.224 8.204 5.037 1.00 0.00 N ATOM 0 H ARG A 18 -1.872 6.338 -0.391 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.169 9.025 -0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.072 6.613 0.405 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.186 7.481 -0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.383 8.752 1.395 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.112 9.523 0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.055 8.784 2.807 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.939 7.152 2.178 1.00 0.00 H new ATOM 0 HE ARG A 18 0.688 6.723 3.760 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.656 10.186 3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.901 10.561 4.240 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.283 7.218 5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.816 8.889 5.507 1.00 0.00 H new ATOM 286 N PRO A 19 0.290 9.270 -2.849 1.00 0.00 N ATOM 287 CA PRO A 19 0.942 9.446 -4.151 1.00 0.00 C ATOM 288 C PRO A 19 2.099 8.499 -4.358 1.00 0.00 C ATOM 289 O PRO A 19 2.493 8.227 -5.492 1.00 0.00 O ATOM 290 CB PRO A 19 1.434 10.894 -4.115 1.00 0.00 C ATOM 291 CG PRO A 19 0.539 11.576 -3.141 1.00 0.00 C ATOM 292 CD PRO A 19 0.188 10.542 -2.108 1.00 0.00 C ATOM 0 HA PRO A 19 0.258 9.234 -4.973 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.476 10.950 -3.801 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.373 11.357 -5.100 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.038 12.430 -2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.356 11.956 -3.633 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.874 10.570 -1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.815 10.696 -1.710 1.00 0.00 H new ATOM 300 N LYS A 20 2.660 8.015 -3.269 1.00 0.00 N ATOM 301 CA LYS A 20 3.789 7.120 -3.360 1.00 0.00 C ATOM 302 C LYS A 20 3.433 5.697 -2.921 1.00 0.00 C ATOM 303 O LYS A 20 4.184 4.758 -3.186 1.00 0.00 O ATOM 304 CB LYS A 20 4.944 7.722 -2.563 1.00 0.00 C ATOM 305 CG LYS A 20 5.496 6.864 -1.423 1.00 0.00 C ATOM 306 CD LYS A 20 5.116 7.429 -0.062 1.00 0.00 C ATOM 307 CE LYS A 20 3.613 7.626 0.069 1.00 0.00 C ATOM 308 NZ LYS A 20 3.237 9.066 0.026 1.00 0.00 N ATOM 0 H LYS A 20 2.354 8.226 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 20 4.097 7.019 -4.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.759 7.941 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.614 8.674 -2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.115 5.847 -1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.581 6.806 -1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.464 6.755 0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.622 8.382 0.090 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.105 7.094 -0.736 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.270 7.189 1.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.377 9.183 -0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.059 9.407 0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.012 9.615 -0.398 1.00 0.00 H new ATOM 322 N LEU A 21 2.293 5.536 -2.254 1.00 0.00 N ATOM 323 CA LEU A 21 1.868 4.217 -1.796 1.00 0.00 C ATOM 324 C LEU A 21 1.325 3.387 -2.954 1.00 0.00 C ATOM 325 O LEU A 21 0.798 3.927 -3.926 1.00 0.00 O ATOM 326 CB LEU A 21 0.807 4.339 -0.700 1.00 0.00 C ATOM 327 CG LEU A 21 1.349 4.612 0.704 1.00 0.00 C ATOM 328 CD1 LEU A 21 0.227 4.553 1.730 1.00 0.00 C ATOM 329 CD2 LEU A 21 2.445 3.617 1.055 1.00 0.00 C ATOM 0 H LEU A 21 1.653 6.295 -2.020 1.00 0.00 H new ATOM 0 HA LEU A 21 2.742 3.711 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.120 5.141 -0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.226 3.417 -0.675 1.00 0.00 H new ATOM 0 HG LEU A 21 1.776 5.615 0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.631 4.750 2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.526 5.304 1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.229 3.563 1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.819 3.826 2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.042 2.605 1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.261 3.706 0.337 1.00 0.00 H new ATOM 341 N LYS A 22 1.459 2.070 -2.840 1.00 0.00 N ATOM 342 CA LYS A 22 0.984 1.158 -3.875 1.00 0.00 C ATOM 343 C LYS A 22 1.173 -0.293 -3.445 1.00 0.00 C ATOM 344 O LYS A 22 2.213 -0.657 -2.898 1.00 0.00 O ATOM 345 CB LYS A 22 1.723 1.414 -5.189 1.00 0.00 C ATOM 346 CG LYS A 22 1.262 0.522 -6.330 1.00 0.00 C ATOM 347 CD LYS A 22 2.415 0.153 -7.250 1.00 0.00 C ATOM 348 CE LYS A 22 1.917 -0.303 -8.612 1.00 0.00 C ATOM 349 NZ LYS A 22 2.967 -1.036 -9.371 1.00 0.00 N ATOM 0 H LYS A 22 1.893 1.609 -2.040 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.080 1.339 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.586 2.457 -5.476 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.791 1.264 -5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.813 -0.385 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.488 1.033 -6.902 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.074 1.012 -7.372 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.007 -0.640 -6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.047 -0.946 -8.483 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.591 0.563 -9.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.587 -1.330 -10.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.788 -0.414 -9.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.260 -1.877 -8.834 1.00 0.00 H new ATOM 363 N CYS A 23 0.158 -1.116 -3.693 1.00 0.00 N ATOM 364 CA CYS A 23 0.210 -2.529 -3.329 1.00 0.00 C ATOM 365 C CYS A 23 1.449 -3.199 -3.916 1.00 0.00 C ATOM 366 O CYS A 23 1.424 -3.703 -5.039 1.00 0.00 O ATOM 367 CB CYS A 23 -1.056 -3.246 -3.811 1.00 0.00 C ATOM 368 SG CYS A 23 -2.011 -4.055 -2.484 1.00 0.00 S ATOM 0 H CYS A 23 -0.710 -0.829 -4.144 1.00 0.00 H new ATOM 0 HA CYS A 23 0.267 -2.599 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.698 -2.525 -4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.776 -3.996 -4.550 1.00 0.00 H new ATOM 373 N SER A 24 2.534 -3.197 -3.147 1.00 0.00 N ATOM 374 CA SER A 24 3.786 -3.801 -3.587 1.00 0.00 C ATOM 375 C SER A 24 3.809 -5.294 -3.280 1.00 0.00 C ATOM 376 O SER A 24 3.117 -5.763 -2.375 1.00 0.00 O ATOM 377 CB SER A 24 4.973 -3.111 -2.913 1.00 0.00 C ATOM 378 OG SER A 24 6.201 -3.546 -3.472 1.00 0.00 O ATOM 0 H SER A 24 2.571 -2.783 -2.215 1.00 0.00 H new ATOM 0 HA SER A 24 3.863 -3.671 -4.666 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.881 -2.031 -3.025 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.961 -3.323 -1.844 1.00 0.00 H new ATOM 0 HG SER A 24 6.944 -3.089 -3.025 1.00 0.00 H new ATOM 384 N LYS A 25 4.610 -6.034 -4.040 1.00 0.00 N ATOM 385 CA LYS A 25 4.726 -7.476 -3.853 1.00 0.00 C ATOM 386 C LYS A 25 5.681 -7.818 -2.709 1.00 0.00 C ATOM 387 O LYS A 25 5.907 -8.991 -2.413 1.00 0.00 O ATOM 388 CB LYS A 25 5.206 -8.139 -5.145 1.00 0.00 C ATOM 389 CG LYS A 25 6.606 -7.718 -5.561 1.00 0.00 C ATOM 390 CD LYS A 25 7.650 -8.720 -5.097 1.00 0.00 C ATOM 391 CE LYS A 25 8.787 -8.843 -6.099 1.00 0.00 C ATOM 392 NZ LYS A 25 8.550 -9.940 -7.077 1.00 0.00 N ATOM 0 H LYS A 25 5.189 -5.659 -4.791 1.00 0.00 H new ATOM 0 HA LYS A 25 3.738 -7.857 -3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.184 -9.221 -5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.509 -7.898 -5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.651 -7.621 -6.646 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.831 -6.737 -5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.047 -8.412 -4.130 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.183 -9.694 -4.954 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.904 -7.900 -6.633 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.721 -9.026 -5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.348 -9.990 -7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.464 -10.844 -6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.672 -9.753 -7.603 1.00 0.00 H new ATOM 406 N LEU A 26 6.240 -6.793 -2.065 1.00 0.00 N ATOM 407 CA LEU A 26 7.166 -7.004 -0.956 1.00 0.00 C ATOM 408 C LEU A 26 6.541 -7.901 0.108 1.00 0.00 C ATOM 409 O LEU A 26 7.145 -8.882 0.541 1.00 0.00 O ATOM 410 CB LEU A 26 7.569 -5.664 -0.338 1.00 0.00 C ATOM 411 CG LEU A 26 8.998 -5.604 0.202 1.00 0.00 C ATOM 412 CD1 LEU A 26 9.272 -4.250 0.838 1.00 0.00 C ATOM 413 CD2 LEU A 26 9.235 -6.723 1.205 1.00 0.00 C ATOM 0 H LEU A 26 6.068 -5.814 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 26 8.056 -7.497 -1.346 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.448 -4.884 -1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.880 -5.434 0.475 1.00 0.00 H new ATOM 0 HG LEU A 26 9.687 -5.737 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.294 -4.226 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.143 -3.465 0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.576 -4.087 1.661 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.257 -6.666 1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.538 -6.620 2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.080 -7.686 0.719 1.00 0.00 H new ATOM 425 N PHE A 27 5.324 -7.560 0.520 1.00 0.00 N ATOM 426 CA PHE A 27 4.614 -8.339 1.529 1.00 0.00 C ATOM 427 C PHE A 27 3.098 -8.180 1.398 1.00 0.00 C ATOM 428 O PHE A 27 2.356 -8.502 2.325 1.00 0.00 O ATOM 429 CB PHE A 27 5.061 -7.936 2.940 1.00 0.00 C ATOM 430 CG PHE A 27 5.334 -6.464 3.114 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.687 -5.518 2.333 1.00 0.00 C ATOM 432 CD2 PHE A 27 6.238 -6.029 4.071 1.00 0.00 C ATOM 433 CE1 PHE A 27 4.938 -4.169 2.502 1.00 0.00 C ATOM 434 CE2 PHE A 27 6.492 -4.681 4.245 1.00 0.00 C ATOM 435 CZ PHE A 27 5.841 -3.750 3.459 1.00 0.00 C ATOM 0 H PHE A 27 4.810 -6.751 0.172 1.00 0.00 H new ATOM 0 HA PHE A 27 4.862 -9.387 1.363 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.291 -8.236 3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.963 -8.492 3.194 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.979 -5.839 1.584 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.750 -6.752 4.688 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.428 -3.443 1.886 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.199 -4.356 4.995 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.038 -2.697 3.593 1.00 0.00 H new ATOM 445 N LYS A 28 2.643 -7.696 0.241 1.00 0.00 N ATOM 446 CA LYS A 28 1.214 -7.506 -0.013 1.00 0.00 C ATOM 447 C LYS A 28 0.648 -6.346 0.803 1.00 0.00 C ATOM 448 O LYS A 28 -0.471 -6.422 1.310 1.00 0.00 O ATOM 449 CB LYS A 28 0.436 -8.786 0.299 1.00 0.00 C ATOM 450 CG LYS A 28 0.968 -10.013 -0.424 1.00 0.00 C ATOM 451 CD LYS A 28 -0.161 -10.907 -0.913 1.00 0.00 C ATOM 452 CE LYS A 28 0.147 -11.495 -2.280 1.00 0.00 C ATOM 453 NZ LYS A 28 -1.087 -11.940 -2.984 1.00 0.00 N ATOM 0 H LYS A 28 3.246 -7.428 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 28 1.101 -7.266 -1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.466 -8.966 1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.610 -8.640 0.029 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.579 -9.701 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.617 -10.578 0.245 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.324 -11.713 -0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.086 -10.333 -0.963 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.663 -10.751 -2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.825 -12.341 -2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.834 -12.335 -3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.567 -12.668 -2.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.724 -11.128 -3.115 1.00 0.00 H new ATOM 467 N LEU A 29 1.420 -5.271 0.921 1.00 0.00 N ATOM 468 CA LEU A 29 0.981 -4.098 1.672 1.00 0.00 C ATOM 469 C LEU A 29 1.385 -2.812 0.956 1.00 0.00 C ATOM 470 O LEU A 29 2.244 -2.827 0.073 1.00 0.00 O ATOM 471 CB LEU A 29 1.569 -4.118 3.087 1.00 0.00 C ATOM 472 CG LEU A 29 0.848 -5.033 4.082 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.090 -6.494 3.737 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.303 -4.738 5.505 1.00 0.00 C ATOM 0 H LEU A 29 2.349 -5.186 0.509 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.106 -4.128 1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.612 -4.427 3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.560 -3.102 3.481 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.222 -4.837 4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.570 -7.128 4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.715 -6.698 2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.159 -6.704 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.780 -5.397 6.198 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.377 -4.905 5.585 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.078 -3.700 5.751 1.00 0.00 H new ATOM 486 N CYS A 30 0.761 -1.700 1.338 1.00 0.00 N ATOM 487 CA CYS A 30 1.061 -0.409 0.725 1.00 0.00 C ATOM 488 C CYS A 30 2.496 0.013 1.026 1.00 0.00 C ATOM 489 O CYS A 30 2.769 0.629 2.056 1.00 0.00 O ATOM 490 CB CYS A 30 0.087 0.662 1.222 1.00 0.00 C ATOM 491 SG CYS A 30 -1.571 0.575 0.469 1.00 0.00 S ATOM 0 H CYS A 30 0.047 -1.667 2.066 1.00 0.00 H new ATOM 0 HA CYS A 30 0.948 -0.515 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.013 0.572 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.513 1.645 1.022 1.00 0.00 H new ATOM 496 N ASN A 31 3.408 -0.324 0.120 1.00 0.00 N ATOM 497 CA ASN A 31 4.815 0.018 0.288 1.00 0.00 C ATOM 498 C ASN A 31 5.094 1.437 -0.198 1.00 0.00 C ATOM 499 O ASN A 31 4.343 1.987 -1.004 1.00 0.00 O ATOM 500 CB ASN A 31 5.697 -0.975 -0.471 1.00 0.00 C ATOM 501 CG ASN A 31 7.083 -1.096 0.133 1.00 0.00 C ATOM 502 OD1 ASN A 31 7.240 -2.023 1.071 1.00 0.00 O flip ATOM 503 ND2 ASN A 31 8.001 -0.365 -0.239 1.00 0.00 N flip ATOM 0 H ASN A 31 3.197 -0.834 -0.738 1.00 0.00 H new ATOM 0 HA ASN A 31 5.050 -0.035 1.351 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.218 -1.954 -0.474 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.783 -0.659 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.835 0.334 -0.963 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.928 -0.458 0.177 1.00 0.00 H new ATOM 510 N PHE A 32 6.180 2.023 0.296 1.00 0.00 N ATOM 511 CA PHE A 32 6.560 3.378 -0.089 1.00 0.00 C ATOM 512 C PHE A 32 7.099 3.407 -1.516 1.00 0.00 C ATOM 513 O PHE A 32 6.969 2.434 -2.259 1.00 0.00 O ATOM 514 CB PHE A 32 7.609 3.930 0.881 1.00 0.00 C ATOM 515 CG PHE A 32 7.171 5.177 1.595 1.00 0.00 C ATOM 516 CD1 PHE A 32 6.111 5.144 2.487 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.820 6.381 1.376 1.00 0.00 C ATOM 518 CE1 PHE A 32 5.706 6.289 3.146 1.00 0.00 C ATOM 519 CE2 PHE A 32 7.419 7.530 2.032 1.00 0.00 C ATOM 520 CZ PHE A 32 6.361 7.483 2.918 1.00 0.00 C ATOM 0 H PHE A 32 6.812 1.581 0.963 1.00 0.00 H new ATOM 0 HA PHE A 32 5.670 4.006 -0.045 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.848 3.164 1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.526 4.140 0.330 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.595 4.213 2.669 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.649 6.423 0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.878 6.250 3.839 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.932 8.463 1.852 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.046 8.379 3.432 1.00 0.00 H new