USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=2 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+ -123:sc= 0.137 (180deg=0) USER MOD Set 1.2: A 24 SER OG : rot 140:sc= -1.33 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.847 K(o=-0.85,f=-3.4!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=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 : amide:sc= -0.725 X(o=-0.72,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.374 7.711 2.104 1.00 0.00 N ATOM 11 CA CYS A 2 -8.195 6.507 2.166 1.00 0.00 C ATOM 12 C CYS A 2 -7.513 5.431 3.004 1.00 0.00 C ATOM 13 O CYS A 2 -8.119 4.863 3.913 1.00 0.00 O ATOM 14 CB CYS A 2 -8.483 5.974 0.757 1.00 0.00 C ATOM 15 SG CYS A 2 -7.086 6.110 -0.408 1.00 0.00 S ATOM 0 HA CYS A 2 -9.141 6.769 2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.776 4.927 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.336 6.514 0.346 1.00 0.00 H new ATOM 20 N LEU A 3 -6.249 5.159 2.697 1.00 0.00 N ATOM 21 CA LEU A 3 -5.483 4.155 3.429 1.00 0.00 C ATOM 22 C LEU A 3 -4.023 4.542 3.510 1.00 0.00 C ATOM 23 O LEU A 3 -3.404 4.906 2.510 1.00 0.00 O ATOM 24 CB LEU A 3 -5.639 2.778 2.780 1.00 0.00 C ATOM 25 CG LEU A 3 -7.077 2.262 2.699 1.00 0.00 C ATOM 26 CD1 LEU A 3 -7.184 1.128 1.695 1.00 0.00 C ATOM 27 CD2 LEU A 3 -7.560 1.811 4.069 1.00 0.00 C ATOM 0 H LEU A 3 -5.733 5.619 1.947 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.877 4.104 4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.226 2.819 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.042 2.059 3.340 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.715 3.078 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.215 0.775 1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.882 1.484 0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.533 0.309 2.000 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.585 1.447 3.992 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.917 1.011 4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.525 2.651 4.762 1.00 0.00 H new ATOM 39 N GLU A 4 -3.482 4.484 4.720 1.00 0.00 N ATOM 40 CA GLU A 4 -2.103 4.853 4.940 1.00 0.00 C ATOM 41 C GLU A 4 -1.155 3.665 4.775 1.00 0.00 C ATOM 42 O GLU A 4 -1.577 2.544 4.486 1.00 0.00 O ATOM 43 CB GLU A 4 -1.928 5.473 6.327 1.00 0.00 C ATOM 44 CG GLU A 4 -1.009 6.684 6.336 1.00 0.00 C ATOM 45 CD GLU A 4 -1.320 7.643 7.469 1.00 0.00 C ATOM 46 OE1 GLU A 4 -2.455 7.602 7.987 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.426 8.435 7.838 1.00 0.00 O ATOM 0 H GLU A 4 -3.981 4.185 5.558 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.844 5.590 4.180 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.905 5.765 6.712 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.530 4.719 7.006 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.025 6.350 6.421 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.097 7.210 5.385 1.00 0.00 H new ATOM 54 N PHE A 5 0.134 3.936 4.960 1.00 0.00 N ATOM 55 CA PHE A 5 1.181 2.923 4.834 1.00 0.00 C ATOM 56 C PHE A 5 0.815 1.624 5.549 1.00 0.00 C ATOM 57 O PHE A 5 -0.054 1.598 6.420 1.00 0.00 O ATOM 58 CB PHE A 5 2.496 3.468 5.401 1.00 0.00 C ATOM 59 CG PHE A 5 3.629 2.482 5.368 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.164 2.058 4.162 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.158 1.978 6.546 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.205 1.150 4.132 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.200 1.071 6.521 1.00 0.00 C ATOM 64 CZ PHE A 5 5.724 0.655 5.313 1.00 0.00 C ATOM 0 H PHE A 5 0.483 4.863 5.201 1.00 0.00 H new ATOM 0 HA PHE A 5 1.293 2.696 3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.783 4.355 4.837 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.333 3.784 6.431 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.763 2.441 3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.751 2.298 7.494 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.613 0.827 3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.605 0.687 7.446 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.537 -0.055 5.291 1.00 0.00 H new ATOM 74 N TRP A 6 1.507 0.550 5.171 1.00 0.00 N ATOM 75 CA TRP A 6 1.297 -0.769 5.761 1.00 0.00 C ATOM 76 C TRP A 6 -0.056 -1.361 5.379 1.00 0.00 C ATOM 77 O TRP A 6 -0.116 -2.420 4.754 1.00 0.00 O ATOM 78 CB TRP A 6 1.424 -0.707 7.286 1.00 0.00 C ATOM 79 CG TRP A 6 1.306 -2.050 7.944 1.00 0.00 C ATOM 80 CD1 TRP A 6 1.222 -3.264 7.323 1.00 0.00 C ATOM 81 CD2 TRP A 6 1.257 -2.317 9.350 1.00 0.00 C ATOM 82 NE1 TRP A 6 1.123 -4.267 8.255 1.00 0.00 N ATOM 83 CE2 TRP A 6 1.144 -3.711 9.508 1.00 0.00 C ATOM 84 CE3 TRP A 6 1.300 -1.511 10.493 1.00 0.00 C ATOM 85 CZ2 TRP A 6 1.072 -4.315 10.760 1.00 0.00 C ATOM 86 CZ3 TRP A 6 1.228 -2.113 11.735 1.00 0.00 C ATOM 87 CH2 TRP A 6 1.116 -3.503 11.860 1.00 0.00 C ATOM 0 H TRP A 6 2.227 0.571 4.449 1.00 0.00 H new ATOM 0 HA TRP A 6 2.072 -1.422 5.360 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.386 -0.265 7.546 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.652 -0.047 7.682 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.232 -3.413 6.253 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.046 -5.263 8.049 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.388 -0.438 10.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.984 -5.387 10.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.259 -1.501 12.624 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.063 -3.943 12.845 1.00 0.00 H new ATOM 98 N TRP A 7 -1.138 -0.683 5.769 1.00 0.00 N ATOM 99 CA TRP A 7 -2.497 -1.151 5.485 1.00 0.00 C ATOM 100 C TRP A 7 -2.566 -1.942 4.178 1.00 0.00 C ATOM 101 O TRP A 7 -2.639 -1.371 3.091 1.00 0.00 O ATOM 102 CB TRP A 7 -3.467 0.029 5.442 1.00 0.00 C ATOM 103 CG TRP A 7 -3.800 0.570 6.801 1.00 0.00 C ATOM 104 CD1 TRP A 7 -3.332 0.121 8.004 1.00 0.00 C ATOM 105 CD2 TRP A 7 -4.674 1.663 7.095 1.00 0.00 C ATOM 106 NE1 TRP A 7 -3.863 0.870 9.026 1.00 0.00 N ATOM 107 CE2 TRP A 7 -4.690 1.825 8.493 1.00 0.00 C ATOM 108 CE3 TRP A 7 -5.444 2.521 6.311 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -5.447 2.811 9.120 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -6.193 3.501 6.932 1.00 0.00 C ATOM 111 CH2 TRP A 7 -6.190 3.640 8.325 1.00 0.00 C ATOM 0 H TRP A 7 -1.099 0.196 6.285 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.787 -1.824 6.292 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -3.034 0.825 4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.387 -0.283 4.947 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.645 -0.702 8.132 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.673 0.737 10.019 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.455 2.421 5.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.448 2.917 10.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.791 4.172 6.333 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.786 4.417 8.781 1.00 0.00 H new ATOM 122 N LYS A 8 -2.530 -3.267 4.310 1.00 0.00 N ATOM 123 CA LYS A 8 -2.575 -4.173 3.164 1.00 0.00 C ATOM 124 C LYS A 8 -3.615 -3.732 2.135 1.00 0.00 C ATOM 125 O LYS A 8 -4.517 -2.950 2.438 1.00 0.00 O ATOM 126 CB LYS A 8 -2.872 -5.598 3.644 1.00 0.00 C ATOM 127 CG LYS A 8 -3.211 -6.572 2.525 1.00 0.00 C ATOM 128 CD LYS A 8 -3.421 -7.981 3.058 1.00 0.00 C ATOM 129 CE LYS A 8 -2.143 -8.546 3.658 1.00 0.00 C ATOM 130 NZ LYS A 8 -2.316 -9.954 4.108 1.00 0.00 N ATOM 0 H LYS A 8 -2.469 -3.741 5.211 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.601 -4.148 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.006 -5.974 4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.703 -5.567 4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.112 -6.238 2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.407 -6.576 1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.206 -7.972 3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.763 -8.629 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.343 -8.497 2.920 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.836 -7.930 4.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.423 -10.302 4.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.062 -9.998 4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.584 -10.547 3.297 1.00 0.00 H new ATOM 144 N CYS A 9 -3.473 -4.244 0.916 1.00 0.00 N ATOM 145 CA CYS A 9 -4.389 -3.913 -0.168 1.00 0.00 C ATOM 146 C CYS A 9 -4.613 -5.120 -1.076 1.00 0.00 C ATOM 147 O CYS A 9 -4.097 -6.207 -0.816 1.00 0.00 O ATOM 148 CB CYS A 9 -3.842 -2.741 -0.986 1.00 0.00 C ATOM 149 SG CYS A 9 -2.047 -2.820 -1.301 1.00 0.00 S ATOM 0 H CYS A 9 -2.730 -4.892 0.655 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.345 -3.626 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.366 -2.704 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.067 -1.812 -0.463 1.00 0.00 H new ATOM 154 N ASN A 10 -5.381 -4.919 -2.140 1.00 0.00 N ATOM 155 CA ASN A 10 -5.672 -5.989 -3.088 1.00 0.00 C ATOM 156 C ASN A 10 -6.055 -5.417 -4.452 1.00 0.00 C ATOM 157 O ASN A 10 -6.384 -4.237 -4.568 1.00 0.00 O ATOM 158 CB ASN A 10 -6.799 -6.878 -2.556 1.00 0.00 C ATOM 159 CG ASN A 10 -6.282 -8.170 -1.956 1.00 0.00 C ATOM 160 OD1 ASN A 10 -5.146 -8.572 -2.205 1.00 0.00 O ATOM 161 ND2 ASN A 10 -7.117 -8.829 -1.160 1.00 0.00 N ATOM 0 H ASN A 10 -5.814 -4.024 -2.369 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.772 -6.592 -3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.364 -6.331 -1.801 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.490 -7.108 -3.367 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.825 -9.705 -0.728 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.050 -8.459 -0.981 1.00 0.00 H new ATOM 168 N PRO A 11 -6.016 -6.249 -5.505 1.00 0.00 N ATOM 169 CA PRO A 11 -6.361 -5.821 -6.864 1.00 0.00 C ATOM 170 C PRO A 11 -7.736 -5.164 -6.934 1.00 0.00 C ATOM 171 O PRO A 11 -7.993 -4.336 -7.808 1.00 0.00 O ATOM 172 CB PRO A 11 -6.344 -7.124 -7.679 1.00 0.00 C ATOM 173 CG PRO A 11 -6.325 -8.227 -6.672 1.00 0.00 C ATOM 174 CD PRO A 11 -5.639 -7.668 -5.460 1.00 0.00 C ATOM 0 HA PRO A 11 -5.666 -5.068 -7.236 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.221 -7.196 -8.322 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.469 -7.170 -8.327 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.337 -8.554 -6.432 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.792 -9.097 -7.056 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.980 -8.149 -4.543 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.558 -7.802 -5.508 1.00 0.00 H new ATOM 182 N ASN A 12 -8.617 -5.540 -6.012 1.00 0.00 N ATOM 183 CA ASN A 12 -9.967 -4.986 -5.976 1.00 0.00 C ATOM 184 C ASN A 12 -10.278 -4.344 -4.622 1.00 0.00 C ATOM 185 O ASN A 12 -11.326 -3.721 -4.454 1.00 0.00 O ATOM 186 CB ASN A 12 -10.993 -6.079 -6.279 1.00 0.00 C ATOM 187 CG ASN A 12 -10.633 -6.885 -7.512 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.827 -7.813 -7.448 1.00 0.00 O ATOM 189 ND2 ASN A 12 -11.230 -6.532 -8.644 1.00 0.00 N ATOM 0 H ASN A 12 -8.421 -6.224 -5.281 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.025 -4.209 -6.738 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.071 -6.747 -5.422 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.974 -5.624 -6.419 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.027 -7.037 -9.507 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.892 -5.756 -8.651 1.00 0.00 H new ATOM 196 N ASP A 13 -9.371 -4.500 -3.660 1.00 0.00 N ATOM 197 CA ASP A 13 -9.568 -3.932 -2.329 1.00 0.00 C ATOM 198 C ASP A 13 -8.608 -2.772 -2.070 1.00 0.00 C ATOM 199 O ASP A 13 -8.816 -1.980 -1.151 1.00 0.00 O ATOM 200 CB ASP A 13 -9.382 -5.011 -1.262 1.00 0.00 C ATOM 201 CG ASP A 13 -10.387 -4.887 -0.133 1.00 0.00 C ATOM 202 OD1 ASP A 13 -11.535 -4.475 -0.403 1.00 0.00 O ATOM 203 OD2 ASP A 13 -10.027 -5.202 1.020 1.00 0.00 O ATOM 0 H ASP A 13 -8.497 -5.012 -3.777 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.586 -3.546 -2.278 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.477 -5.994 -1.723 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.373 -4.946 -0.855 1.00 0.00 H new ATOM 208 N ASP A 14 -7.554 -2.679 -2.877 1.00 0.00 N ATOM 209 CA ASP A 14 -6.563 -1.616 -2.725 1.00 0.00 C ATOM 210 C ASP A 14 -7.230 -0.243 -2.711 1.00 0.00 C ATOM 211 O ASP A 14 -8.157 0.016 -3.478 1.00 0.00 O ATOM 212 CB ASP A 14 -5.532 -1.684 -3.854 1.00 0.00 C ATOM 213 CG ASP A 14 -4.470 -0.607 -3.736 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.124 -0.236 -2.594 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.985 -0.135 -4.786 1.00 0.00 O ATOM 0 H ASP A 14 -7.364 -3.326 -3.642 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.057 -1.762 -1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.054 -2.664 -3.847 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.041 -1.585 -4.813 1.00 0.00 H new ATOM 220 N LYS A 15 -6.750 0.632 -1.833 1.00 0.00 N ATOM 221 CA LYS A 15 -7.297 1.977 -1.721 1.00 0.00 C ATOM 222 C LYS A 15 -6.338 2.899 -0.973 1.00 0.00 C ATOM 223 O LYS A 15 -6.624 3.348 0.139 1.00 0.00 O ATOM 224 CB LYS A 15 -8.658 1.938 -1.019 1.00 0.00 C ATOM 225 CG LYS A 15 -9.827 2.235 -1.944 1.00 0.00 C ATOM 226 CD LYS A 15 -9.873 3.705 -2.327 1.00 0.00 C ATOM 227 CE LYS A 15 -10.790 3.942 -3.517 1.00 0.00 C ATOM 228 NZ LYS A 15 -12.224 3.752 -3.159 1.00 0.00 N ATOM 0 H LYS A 15 -5.984 0.433 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.430 2.375 -2.727 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.799 0.954 -0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.658 2.661 -0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.744 1.626 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.760 1.956 -1.454 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.219 4.293 -1.477 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.868 4.051 -2.566 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.641 4.954 -3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.523 3.258 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.816 3.922 -3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.372 2.779 -2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.486 4.422 -2.408 1.00 0.00 H new ATOM 242 N CYS A 16 -5.198 3.185 -1.594 1.00 0.00 N ATOM 243 CA CYS A 16 -4.200 4.062 -0.995 1.00 0.00 C ATOM 244 C CYS A 16 -4.256 5.441 -1.647 1.00 0.00 C ATOM 245 O CYS A 16 -4.376 5.555 -2.866 1.00 0.00 O ATOM 246 CB CYS A 16 -2.802 3.456 -1.133 1.00 0.00 C ATOM 247 SG CYS A 16 -2.274 2.495 0.323 1.00 0.00 S ATOM 0 H CYS A 16 -4.943 2.822 -2.512 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.420 4.170 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.780 2.810 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.084 4.257 -1.309 1.00 0.00 H new ATOM 252 N CYS A 17 -4.201 6.486 -0.826 1.00 0.00 N ATOM 253 CA CYS A 17 -4.278 7.853 -1.330 1.00 0.00 C ATOM 254 C CYS A 17 -2.945 8.586 -1.190 1.00 0.00 C ATOM 255 O CYS A 17 -2.885 9.680 -0.629 1.00 0.00 O ATOM 256 CB CYS A 17 -5.376 8.625 -0.590 1.00 0.00 C ATOM 257 SG CYS A 17 -7.074 8.065 -0.961 1.00 0.00 S ATOM 0 H CYS A 17 -4.104 6.413 0.187 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.519 7.799 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.204 8.538 0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.292 9.682 -0.841 1.00 0.00 H new ATOM 262 N ARG A 18 -1.881 7.989 -1.715 1.00 0.00 N ATOM 263 CA ARG A 18 -0.561 8.601 -1.656 1.00 0.00 C ATOM 264 C ARG A 18 0.263 8.221 -2.881 1.00 0.00 C ATOM 265 O ARG A 18 0.176 7.096 -3.370 1.00 0.00 O ATOM 266 CB ARG A 18 0.173 8.178 -0.382 1.00 0.00 C ATOM 267 CG ARG A 18 -0.609 8.451 0.893 1.00 0.00 C ATOM 268 CD ARG A 18 -0.792 9.942 1.126 1.00 0.00 C ATOM 269 NE ARG A 18 -1.950 10.225 1.972 1.00 0.00 N ATOM 270 CZ ARG A 18 -1.947 10.101 3.296 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.854 9.698 3.932 1.00 0.00 N ATOM 272 NH2 ARG A 18 -3.043 10.379 3.991 1.00 0.00 N ATOM 0 H ARG A 18 -1.907 7.084 -2.185 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.691 9.683 -1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.397 7.113 -0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.127 8.702 -0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.585 7.969 0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.087 8.010 1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.106 10.349 1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.911 10.447 0.167 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.810 10.536 1.521 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.008 9.481 3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.860 9.605 4.948 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.888 10.688 3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.041 10.284 5.007 1.00 0.00 H new ATOM 286 N PRO A 19 1.082 9.155 -3.392 1.00 0.00 N ATOM 287 CA PRO A 19 1.925 8.904 -4.562 1.00 0.00 C ATOM 288 C PRO A 19 3.069 7.962 -4.267 1.00 0.00 C ATOM 289 O PRO A 19 3.844 7.614 -5.158 1.00 0.00 O ATOM 290 CB PRO A 19 2.450 10.292 -4.930 1.00 0.00 C ATOM 291 CG PRO A 19 2.428 11.053 -3.650 1.00 0.00 C ATOM 292 CD PRO A 19 1.255 10.525 -2.870 1.00 0.00 C ATOM 0 HA PRO A 19 1.367 8.419 -5.363 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.458 10.238 -5.342 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.822 10.766 -5.684 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.357 10.914 -3.098 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.324 12.122 -3.834 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.454 10.524 -1.798 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.363 11.130 -3.028 1.00 0.00 H new ATOM 300 N LYS A 20 3.184 7.557 -3.017 1.00 0.00 N ATOM 301 CA LYS A 20 4.247 6.670 -2.627 1.00 0.00 C ATOM 302 C LYS A 20 3.718 5.283 -2.251 1.00 0.00 C ATOM 303 O LYS A 20 4.444 4.294 -2.334 1.00 0.00 O ATOM 304 CB LYS A 20 5.038 7.331 -1.504 1.00 0.00 C ATOM 305 CG LYS A 20 5.115 6.557 -0.191 1.00 0.00 C ATOM 306 CD LYS A 20 4.895 7.474 0.998 1.00 0.00 C ATOM 307 CE LYS A 20 3.463 7.976 1.047 1.00 0.00 C ATOM 308 NZ LYS A 20 3.186 8.757 2.283 1.00 0.00 N ATOM 0 H LYS A 20 2.555 7.830 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 20 4.917 6.499 -3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.054 7.508 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.596 8.307 -1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.365 5.766 -0.187 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.089 6.074 -0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.128 6.941 1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.578 8.321 0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.267 8.598 0.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.780 7.128 0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.198 9.080 2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.347 8.156 3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.819 9.581 2.322 1.00 0.00 H new ATOM 322 N LEU A 21 2.450 5.212 -1.844 1.00 0.00 N ATOM 323 CA LEU A 21 1.851 3.935 -1.468 1.00 0.00 C ATOM 324 C LEU A 21 1.510 3.112 -2.706 1.00 0.00 C ATOM 325 O LEU A 21 1.185 3.661 -3.758 1.00 0.00 O ATOM 326 CB LEU A 21 0.591 4.150 -0.627 1.00 0.00 C ATOM 327 CG LEU A 21 0.793 4.937 0.665 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.535 5.465 1.183 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.466 4.070 1.717 1.00 0.00 C ATOM 0 H LEU A 21 1.826 6.015 -1.767 1.00 0.00 H new ATOM 0 HA LEU A 21 2.582 3.389 -0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.148 4.669 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.171 3.176 -0.377 1.00 0.00 H new ATOM 0 HG LEU A 21 1.441 5.787 0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.370 6.023 2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.982 6.121 0.436 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.207 4.630 1.380 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.602 4.647 2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.842 3.201 1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.437 3.739 1.349 1.00 0.00 H new ATOM 341 N LYS A 22 1.588 1.792 -2.571 1.00 0.00 N ATOM 342 CA LYS A 22 1.287 0.891 -3.677 1.00 0.00 C ATOM 343 C LYS A 22 1.396 -0.563 -3.231 1.00 0.00 C ATOM 344 O LYS A 22 2.291 -0.923 -2.469 1.00 0.00 O ATOM 345 CB LYS A 22 2.238 1.151 -4.847 1.00 0.00 C ATOM 346 CG LYS A 22 3.704 1.164 -4.450 1.00 0.00 C ATOM 347 CD LYS A 22 4.612 1.013 -5.660 1.00 0.00 C ATOM 348 CE LYS A 22 4.814 -0.449 -6.025 1.00 0.00 C ATOM 349 NZ LYS A 22 5.817 -1.107 -5.144 1.00 0.00 N ATOM 0 H LYS A 22 1.857 1.323 -1.706 1.00 0.00 H new ATOM 0 HA LYS A 22 0.264 1.079 -4.003 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.083 0.385 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.986 2.108 -5.303 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.934 2.097 -3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.898 0.355 -3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.181 1.545 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.577 1.474 -5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.863 -0.977 -5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.139 -0.523 -7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.581 -1.506 -5.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.213 -0.407 -4.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.359 -1.869 -4.605 1.00 0.00 H new ATOM 363 N CYS A 23 0.477 -1.395 -3.713 1.00 0.00 N ATOM 364 CA CYS A 23 0.470 -2.810 -3.361 1.00 0.00 C ATOM 365 C CYS A 23 1.749 -3.492 -3.839 1.00 0.00 C ATOM 366 O CYS A 23 1.776 -4.108 -4.905 1.00 0.00 O ATOM 367 CB CYS A 23 -0.757 -3.500 -3.963 1.00 0.00 C ATOM 368 SG CYS A 23 -1.865 -4.254 -2.728 1.00 0.00 S ATOM 0 H CYS A 23 -0.271 -1.114 -4.347 1.00 0.00 H new ATOM 0 HA CYS A 23 0.423 -2.893 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.321 -2.772 -4.545 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.423 -4.272 -4.656 1.00 0.00 H new ATOM 373 N SER A 24 2.808 -3.374 -3.043 1.00 0.00 N ATOM 374 CA SER A 24 4.093 -3.975 -3.383 1.00 0.00 C ATOM 375 C SER A 24 4.041 -5.493 -3.241 1.00 0.00 C ATOM 376 O SER A 24 3.094 -6.041 -2.680 1.00 0.00 O ATOM 377 CB SER A 24 5.198 -3.404 -2.493 1.00 0.00 C ATOM 378 OG SER A 24 6.361 -3.113 -3.248 1.00 0.00 O ATOM 0 H SER A 24 2.801 -2.867 -2.158 1.00 0.00 H new ATOM 0 HA SER A 24 4.313 -3.735 -4.423 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.843 -2.498 -2.003 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.441 -4.118 -1.706 1.00 0.00 H new ATOM 0 HG SER A 24 6.750 -2.269 -2.937 1.00 0.00 H new ATOM 384 N LYS A 25 5.066 -6.164 -3.755 1.00 0.00 N ATOM 385 CA LYS A 25 5.139 -7.620 -3.692 1.00 0.00 C ATOM 386 C LYS A 25 5.931 -8.084 -2.471 1.00 0.00 C ATOM 387 O LYS A 25 5.811 -9.233 -2.047 1.00 0.00 O ATOM 388 CB LYS A 25 5.779 -8.181 -4.965 1.00 0.00 C ATOM 389 CG LYS A 25 5.422 -7.405 -6.223 1.00 0.00 C ATOM 390 CD LYS A 25 4.992 -8.332 -7.350 1.00 0.00 C ATOM 391 CE LYS A 25 6.106 -9.289 -7.739 1.00 0.00 C ATOM 392 NZ LYS A 25 5.582 -10.506 -8.418 1.00 0.00 N ATOM 0 H LYS A 25 5.859 -5.723 -4.221 1.00 0.00 H new ATOM 0 HA LYS A 25 4.120 -7.997 -3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.862 -8.183 -4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.470 -9.219 -5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.618 -6.703 -6.002 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.281 -6.816 -6.544 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.114 -8.900 -7.041 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.699 -7.741 -8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.808 -8.779 -8.399 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.661 -9.581 -6.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.374 -11.133 -8.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.931 -11.007 -7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.074 -10.230 -9.283 1.00 0.00 H new ATOM 406 N LEU A 26 6.744 -7.191 -1.912 1.00 0.00 N ATOM 407 CA LEU A 26 7.555 -7.522 -0.745 1.00 0.00 C ATOM 408 C LEU A 26 6.707 -8.169 0.349 1.00 0.00 C ATOM 409 O LEU A 26 7.133 -9.130 0.990 1.00 0.00 O ATOM 410 CB LEU A 26 8.247 -6.271 -0.199 1.00 0.00 C ATOM 411 CG LEU A 26 7.355 -5.029 -0.091 1.00 0.00 C ATOM 412 CD1 LEU A 26 7.317 -4.518 1.340 1.00 0.00 C ATOM 413 CD2 LEU A 26 7.844 -3.938 -1.033 1.00 0.00 C ATOM 0 H LEU A 26 6.858 -6.235 -2.248 1.00 0.00 H new ATOM 0 HA LEU A 26 8.314 -8.238 -1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.648 -6.498 0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.096 -6.035 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 26 6.342 -5.309 -0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.679 -3.636 1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.920 -5.295 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.326 -4.256 1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.199 -3.064 -0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.866 -3.663 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.817 -4.305 -2.059 1.00 0.00 H new ATOM 425 N PHE A 27 5.506 -7.640 0.552 1.00 0.00 N ATOM 426 CA PHE A 27 4.600 -8.174 1.567 1.00 0.00 C ATOM 427 C PHE A 27 3.132 -8.080 1.135 1.00 0.00 C ATOM 428 O PHE A 27 2.232 -8.367 1.922 1.00 0.00 O ATOM 429 CB PHE A 27 4.802 -7.456 2.907 1.00 0.00 C ATOM 430 CG PHE A 27 4.699 -5.952 2.848 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.289 -5.298 1.693 1.00 0.00 C ATOM 432 CD2 PHE A 27 5.014 -5.189 3.962 1.00 0.00 C ATOM 433 CE1 PHE A 27 4.199 -3.921 1.653 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.923 -3.811 3.928 1.00 0.00 C ATOM 435 CZ PHE A 27 4.515 -3.176 2.772 1.00 0.00 C ATOM 0 H PHE A 27 5.136 -6.845 0.031 1.00 0.00 H new ATOM 0 HA PHE A 27 4.843 -9.230 1.688 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.062 -7.828 3.616 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.783 -7.723 3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.037 -5.874 0.815 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.335 -5.679 4.869 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.882 -3.427 0.747 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.171 -3.231 4.805 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.443 -2.099 2.743 1.00 0.00 H new ATOM 445 N LYS A 28 2.896 -7.696 -0.119 1.00 0.00 N ATOM 446 CA LYS A 28 1.536 -7.585 -0.648 1.00 0.00 C ATOM 447 C LYS A 28 0.742 -6.481 0.050 1.00 0.00 C ATOM 448 O LYS A 28 -0.458 -6.624 0.281 1.00 0.00 O ATOM 449 CB LYS A 28 0.803 -8.921 -0.503 1.00 0.00 C ATOM 450 CG LYS A 28 1.574 -10.103 -1.066 1.00 0.00 C ATOM 451 CD LYS A 28 0.639 -11.201 -1.546 1.00 0.00 C ATOM 452 CE LYS A 28 1.194 -11.908 -2.772 1.00 0.00 C ATOM 453 NZ LYS A 28 0.605 -11.378 -4.033 1.00 0.00 N ATOM 0 H LYS A 28 3.628 -7.457 -0.788 1.00 0.00 H new ATOM 0 HA LYS A 28 1.616 -7.323 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.599 -9.101 0.552 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.161 -8.853 -1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.200 -9.769 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.242 -10.501 -0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.485 -11.925 -0.746 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.336 -10.773 -1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.277 -11.790 -2.800 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.991 -12.976 -2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.009 -11.886 -4.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.426 -11.513 -4.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.820 -10.364 -4.117 1.00 0.00 H new ATOM 467 N LEU A 29 1.409 -5.376 0.372 1.00 0.00 N ATOM 468 CA LEU A 29 0.750 -4.250 1.030 1.00 0.00 C ATOM 469 C LEU A 29 1.155 -2.931 0.377 1.00 0.00 C ATOM 470 O LEU A 29 1.864 -2.919 -0.628 1.00 0.00 O ATOM 471 CB LEU A 29 1.086 -4.207 2.525 1.00 0.00 C ATOM 472 CG LEU A 29 1.267 -5.566 3.208 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.463 -5.380 4.705 1.00 0.00 C ATOM 474 CD2 LEU A 29 0.072 -6.466 2.943 1.00 0.00 C ATOM 0 H LEU A 29 2.403 -5.236 0.189 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.325 -4.390 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.002 -3.631 2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.293 -3.665 3.041 1.00 0.00 H new ATOM 0 HG LEU A 29 2.154 -6.043 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.590 -6.353 5.179 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.349 -4.771 4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.590 -4.882 5.127 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.222 -7.426 3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.831 -5.995 3.331 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.034 -6.624 1.870 1.00 0.00 H new ATOM 486 N CYS A 30 0.704 -1.820 0.957 1.00 0.00 N ATOM 487 CA CYS A 30 1.027 -0.499 0.424 1.00 0.00 C ATOM 488 C CYS A 30 2.406 -0.048 0.899 1.00 0.00 C ATOM 489 O CYS A 30 2.564 0.411 2.030 1.00 0.00 O ATOM 490 CB CYS A 30 -0.032 0.524 0.845 1.00 0.00 C ATOM 491 SG CYS A 30 -1.243 0.929 -0.456 1.00 0.00 S ATOM 0 H CYS A 30 0.117 -1.808 1.791 1.00 0.00 H new ATOM 0 HA CYS A 30 1.038 -0.567 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.565 0.140 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.469 1.441 1.157 1.00 0.00 H new ATOM 496 N ASN A 31 3.401 -0.184 0.027 1.00 0.00 N ATOM 497 CA ASN A 31 4.766 0.208 0.358 1.00 0.00 C ATOM 498 C ASN A 31 5.115 1.555 -0.268 1.00 0.00 C ATOM 499 O ASN A 31 4.375 2.072 -1.104 1.00 0.00 O ATOM 500 CB ASN A 31 5.754 -0.859 -0.118 1.00 0.00 C ATOM 501 CG ASN A 31 7.057 -0.826 0.657 1.00 0.00 C ATOM 502 OD1 ASN A 31 8.136 -0.720 0.075 1.00 0.00 O ATOM 503 ND2 ASN A 31 6.962 -0.917 1.979 1.00 0.00 N ATOM 0 H ASN A 31 3.287 -0.562 -0.913 1.00 0.00 H new ATOM 0 HA ASN A 31 4.836 0.303 1.442 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.298 -1.844 -0.016 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.961 -0.712 -1.178 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.805 -0.900 2.553 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.046 -1.004 2.420 1.00 0.00 H new ATOM 510 N PHE A 32 6.247 2.117 0.144 1.00 0.00 N ATOM 511 CA PHE A 32 6.695 3.404 -0.376 1.00 0.00 C ATOM 512 C PHE A 32 7.555 3.219 -1.622 1.00 0.00 C ATOM 513 O PHE A 32 7.941 2.100 -1.961 1.00 0.00 O ATOM 514 CB PHE A 32 7.484 4.165 0.695 1.00 0.00 C ATOM 515 CG PHE A 32 6.645 4.660 1.846 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.298 4.339 1.944 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.212 5.451 2.834 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.538 4.794 3.004 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.454 5.910 3.895 1.00 0.00 C ATOM 520 CZ PHE A 32 5.116 5.580 3.980 1.00 0.00 C ATOM 0 H PHE A 32 6.871 1.702 0.836 1.00 0.00 H new ATOM 0 HA PHE A 32 5.813 3.984 -0.649 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.267 3.514 1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.980 5.017 0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.839 3.726 1.182 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.258 5.712 2.774 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.492 4.535 3.069 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.908 6.526 4.657 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.523 5.936 4.809 1.00 0.00 H new