USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.777 K(o=-0.78,f=-0.041) USER MOD Single : A 12 ASN : amide:sc= -0.0757 X(o=-0.076,f=-0.52) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -1.21 (180deg=-2.12!) USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= -0.0555 (180deg=-0.381) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -2.4 K(o=-2.4,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -6.404 8.070 2.249 1.00 0.00 N ATOM 11 CA CYS A 2 -7.282 7.244 3.071 1.00 0.00 C ATOM 12 C CYS A 2 -6.522 6.075 3.690 1.00 0.00 C ATOM 13 O CYS A 2 -6.584 5.863 4.902 1.00 0.00 O ATOM 14 CB CYS A 2 -8.479 6.731 2.255 1.00 0.00 C ATOM 15 SG CYS A 2 -8.535 7.295 0.516 1.00 0.00 S ATOM 0 HA CYS A 2 -7.659 7.871 3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.466 5.641 2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.398 7.044 2.751 1.00 0.00 H new ATOM 20 N LEU A 3 -5.799 5.320 2.867 1.00 0.00 N ATOM 21 CA LEU A 3 -5.033 4.187 3.367 1.00 0.00 C ATOM 22 C LEU A 3 -3.552 4.498 3.374 1.00 0.00 C ATOM 23 O LEU A 3 -2.968 4.848 2.349 1.00 0.00 O ATOM 24 CB LEU A 3 -5.320 2.940 2.534 1.00 0.00 C ATOM 25 CG LEU A 3 -6.730 2.368 2.692 1.00 0.00 C ATOM 26 CD1 LEU A 3 -6.899 1.729 4.055 1.00 0.00 C ATOM 27 CD2 LEU A 3 -7.781 3.445 2.490 1.00 0.00 C ATOM 0 H LEU A 3 -5.729 5.472 1.861 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.341 3.993 4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.156 3.178 1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.599 2.168 2.802 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.866 1.604 1.926 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.909 1.329 4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.176 0.921 4.170 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.734 2.477 4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.774 3.011 2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.640 4.234 3.228 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.685 3.864 1.488 1.00 0.00 H new ATOM 39 N GLU A 4 -2.956 4.387 4.553 1.00 0.00 N ATOM 40 CA GLU A 4 -1.550 4.677 4.713 1.00 0.00 C ATOM 41 C GLU A 4 -0.684 3.437 4.505 1.00 0.00 C ATOM 42 O GLU A 4 -1.190 2.330 4.311 1.00 0.00 O ATOM 43 CB GLU A 4 -1.283 5.279 6.094 1.00 0.00 C ATOM 44 CG GLU A 4 -0.412 6.525 6.054 1.00 0.00 C ATOM 45 CD GLU A 4 -0.231 7.152 7.424 1.00 0.00 C ATOM 46 OE1 GLU A 4 0.208 6.438 8.349 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.527 8.356 7.569 1.00 0.00 O ATOM 0 H GLU A 4 -3.430 4.098 5.409 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.279 5.402 3.946 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.235 5.526 6.564 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.802 4.529 6.722 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.565 6.269 5.644 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.859 7.256 5.380 1.00 0.00 H new ATOM 54 N PHE A 5 0.630 3.638 4.554 1.00 0.00 N ATOM 55 CA PHE A 5 1.594 2.556 4.376 1.00 0.00 C ATOM 56 C PHE A 5 1.293 1.385 5.310 1.00 0.00 C ATOM 57 O PHE A 5 0.553 1.525 6.283 1.00 0.00 O ATOM 58 CB PHE A 5 3.015 3.086 4.622 1.00 0.00 C ATOM 59 CG PHE A 5 4.036 2.018 4.902 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.219 1.538 6.189 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.812 1.496 3.880 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.156 0.556 6.452 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.750 0.514 4.137 1.00 0.00 C ATOM 64 CZ PHE A 5 5.922 0.044 5.423 1.00 0.00 C ATOM 0 H PHE A 5 1.055 4.551 4.717 1.00 0.00 H new ATOM 0 HA PHE A 5 1.517 2.190 3.352 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.333 3.656 3.749 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.991 3.778 5.464 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.622 1.936 6.997 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.683 1.860 2.872 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.289 0.190 7.459 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.348 0.115 3.331 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.655 -0.723 5.625 1.00 0.00 H new ATOM 74 N TRP A 6 1.882 0.231 5.000 1.00 0.00 N ATOM 75 CA TRP A 6 1.698 -0.977 5.799 1.00 0.00 C ATOM 76 C TRP A 6 0.323 -1.597 5.567 1.00 0.00 C ATOM 77 O TRP A 6 0.222 -2.741 5.126 1.00 0.00 O ATOM 78 CB TRP A 6 1.893 -0.677 7.288 1.00 0.00 C ATOM 79 CG TRP A 6 2.043 -1.909 8.127 1.00 0.00 C ATOM 80 CD1 TRP A 6 2.999 -2.875 8.002 1.00 0.00 C ATOM 81 CD2 TRP A 6 1.209 -2.310 9.221 1.00 0.00 C ATOM 82 NE1 TRP A 6 2.812 -3.851 8.950 1.00 0.00 N ATOM 83 CE2 TRP A 6 1.719 -3.526 9.710 1.00 0.00 C ATOM 84 CE3 TRP A 6 0.081 -1.756 9.834 1.00 0.00 C ATOM 85 CZ2 TRP A 6 1.139 -4.198 10.784 1.00 0.00 C ATOM 86 CZ3 TRP A 6 -0.493 -2.424 10.899 1.00 0.00 C ATOM 87 CH2 TRP A 6 0.037 -3.634 11.365 1.00 0.00 C ATOM 0 H TRP A 6 2.495 0.108 4.194 1.00 0.00 H new ATOM 0 HA TRP A 6 2.453 -1.696 5.481 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.777 -0.051 7.413 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.041 -0.101 7.650 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.788 -2.872 7.265 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.392 -4.682 9.069 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.334 -0.823 9.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.545 -5.131 11.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.365 -2.006 11.380 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.434 -4.131 12.200 1.00 0.00 H new ATOM 98 N TRP A 7 -0.732 -0.840 5.871 1.00 0.00 N ATOM 99 CA TRP A 7 -2.106 -1.320 5.704 1.00 0.00 C ATOM 100 C TRP A 7 -2.251 -2.182 4.449 1.00 0.00 C ATOM 101 O TRP A 7 -2.288 -1.671 3.330 1.00 0.00 O ATOM 102 CB TRP A 7 -3.075 -0.139 5.647 1.00 0.00 C ATOM 103 CG TRP A 7 -3.327 0.489 6.986 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.845 0.072 8.194 1.00 0.00 C ATOM 105 CD2 TRP A 7 -4.123 1.648 7.252 1.00 0.00 C ATOM 106 NE1 TRP A 7 -3.294 0.901 9.194 1.00 0.00 N ATOM 107 CE2 TRP A 7 -4.080 1.877 8.640 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.865 2.515 6.449 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -4.752 2.938 9.241 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.532 3.569 7.045 1.00 0.00 C ATOM 111 CH2 TRP A 7 -5.472 3.772 8.430 1.00 0.00 C ATOM 0 H TRP A 7 -0.662 0.110 6.235 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.348 -1.942 6.566 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.677 0.616 4.969 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.023 -0.476 5.228 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.204 -0.785 8.342 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.078 0.805 10.186 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.917 2.365 5.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.707 3.097 10.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.109 4.247 6.433 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.005 4.604 8.866 1.00 0.00 H new ATOM 122 N LYS A 8 -2.321 -3.495 4.655 1.00 0.00 N ATOM 123 CA LYS A 8 -2.449 -4.447 3.556 1.00 0.00 C ATOM 124 C LYS A 8 -3.589 -4.070 2.615 1.00 0.00 C ATOM 125 O LYS A 8 -4.447 -3.254 2.951 1.00 0.00 O ATOM 126 CB LYS A 8 -2.671 -5.858 4.103 1.00 0.00 C ATOM 127 CG LYS A 8 -3.980 -6.017 4.862 1.00 0.00 C ATOM 128 CD LYS A 8 -3.805 -6.880 6.101 1.00 0.00 C ATOM 129 CE LYS A 8 -3.678 -8.352 5.741 1.00 0.00 C ATOM 130 NZ LYS A 8 -3.281 -9.178 6.915 1.00 0.00 N ATOM 0 H LYS A 8 -2.291 -3.925 5.579 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.520 -4.420 2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.652 -6.567 3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.844 -6.117 4.764 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.355 -5.035 5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.729 -6.465 4.208 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.917 -6.560 6.646 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.656 -6.739 6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.628 -8.713 5.348 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.940 -8.470 4.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.205 -10.175 6.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.362 -8.850 7.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.998 -9.086 7.662 1.00 0.00 H new ATOM 144 N CYS A 9 -3.585 -4.676 1.431 1.00 0.00 N ATOM 145 CA CYS A 9 -4.612 -4.417 0.429 1.00 0.00 C ATOM 146 C CYS A 9 -4.509 -5.421 -0.715 1.00 0.00 C ATOM 147 O CYS A 9 -3.468 -6.049 -0.908 1.00 0.00 O ATOM 148 CB CYS A 9 -4.480 -2.992 -0.111 1.00 0.00 C ATOM 149 SG CYS A 9 -2.770 -2.493 -0.497 1.00 0.00 S ATOM 0 H CYS A 9 -2.878 -5.352 1.142 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.588 -4.526 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.085 -2.900 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.892 -2.298 0.622 1.00 0.00 H new ATOM 154 N ASN A 10 -5.592 -5.570 -1.470 1.00 0.00 N ATOM 155 CA ASN A 10 -5.616 -6.501 -2.593 1.00 0.00 C ATOM 156 C ASN A 10 -5.482 -5.759 -3.920 1.00 0.00 C ATOM 157 O ASN A 10 -5.828 -4.581 -4.020 1.00 0.00 O ATOM 158 CB ASN A 10 -6.909 -7.317 -2.579 1.00 0.00 C ATOM 159 CG ASN A 10 -7.126 -8.038 -1.263 1.00 0.00 C ATOM 160 OD1 ASN A 10 -6.945 -9.252 -1.170 1.00 0.00 O ATOM 161 ND2 ASN A 10 -7.515 -7.291 -0.236 1.00 0.00 N ATOM 0 H ASN A 10 -6.463 -5.059 -1.326 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.767 -7.177 -2.489 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.754 -6.656 -2.771 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.884 -8.046 -3.389 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.676 -7.721 0.675 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -7.653 -6.288 -0.358 1.00 0.00 H new ATOM 168 N PRO A 11 -4.976 -6.441 -4.962 1.00 0.00 N ATOM 169 CA PRO A 11 -4.799 -5.839 -6.288 1.00 0.00 C ATOM 170 C PRO A 11 -6.067 -5.157 -6.789 1.00 0.00 C ATOM 171 O PRO A 11 -6.006 -4.165 -7.516 1.00 0.00 O ATOM 172 CB PRO A 11 -4.448 -7.034 -7.176 1.00 0.00 C ATOM 173 CG PRO A 11 -3.838 -8.028 -6.249 1.00 0.00 C ATOM 174 CD PRO A 11 -4.538 -7.848 -4.930 1.00 0.00 C ATOM 0 HA PRO A 11 -4.040 -5.057 -6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.335 -7.439 -7.663 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.752 -6.750 -7.965 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.968 -9.043 -6.625 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.766 -7.861 -6.148 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.383 -8.529 -4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.869 -8.041 -4.091 1.00 0.00 H new ATOM 182 N ASN A 12 -7.217 -5.694 -6.395 1.00 0.00 N ATOM 183 CA ASN A 12 -8.502 -5.138 -6.803 1.00 0.00 C ATOM 184 C ASN A 12 -9.107 -4.292 -5.687 1.00 0.00 C ATOM 185 O ASN A 12 -9.820 -3.323 -5.946 1.00 0.00 O ATOM 186 CB ASN A 12 -9.468 -6.259 -7.191 1.00 0.00 C ATOM 187 CG ASN A 12 -9.365 -6.629 -8.657 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.299 -5.760 -9.526 1.00 0.00 O ATOM 189 ND2 ASN A 12 -9.352 -7.926 -8.940 1.00 0.00 N ATOM 0 H ASN A 12 -7.285 -6.515 -5.793 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.334 -4.498 -7.669 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.262 -7.139 -6.582 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.489 -5.948 -6.968 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -9.285 -8.236 -9.910 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.409 -8.613 -8.188 1.00 0.00 H new ATOM 196 N ASP A 13 -8.817 -4.667 -4.445 1.00 0.00 N ATOM 197 CA ASP A 13 -9.332 -3.943 -3.287 1.00 0.00 C ATOM 198 C ASP A 13 -8.374 -2.833 -2.855 1.00 0.00 C ATOM 199 O ASP A 13 -8.542 -2.241 -1.790 1.00 0.00 O ATOM 200 CB ASP A 13 -9.572 -4.906 -2.123 1.00 0.00 C ATOM 201 CG ASP A 13 -10.326 -6.150 -2.547 1.00 0.00 C ATOM 202 OD1 ASP A 13 -9.861 -6.838 -3.481 1.00 0.00 O ATOM 203 OD2 ASP A 13 -11.382 -6.439 -1.946 1.00 0.00 O ATOM 0 H ASP A 13 -8.228 -5.468 -4.214 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.278 -3.484 -3.575 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.614 -5.195 -1.691 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.133 -4.394 -1.341 1.00 0.00 H new ATOM 208 N ASP A 14 -7.367 -2.557 -3.683 1.00 0.00 N ATOM 209 CA ASP A 14 -6.384 -1.520 -3.379 1.00 0.00 C ATOM 210 C ASP A 14 -7.069 -0.229 -2.938 1.00 0.00 C ATOM 211 O ASP A 14 -7.690 0.463 -3.745 1.00 0.00 O ATOM 212 CB ASP A 14 -5.504 -1.251 -4.601 1.00 0.00 C ATOM 213 CG ASP A 14 -4.333 -0.343 -4.283 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.460 0.489 -3.361 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.287 -0.464 -4.955 1.00 0.00 O ATOM 0 H ASP A 14 -7.211 -3.037 -4.569 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.760 -1.876 -2.559 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.130 -2.198 -4.991 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.108 -0.798 -5.387 1.00 0.00 H new ATOM 220 N LYS A 15 -6.954 0.087 -1.652 1.00 0.00 N ATOM 221 CA LYS A 15 -7.566 1.292 -1.106 1.00 0.00 C ATOM 222 C LYS A 15 -6.516 2.366 -0.807 1.00 0.00 C ATOM 223 O LYS A 15 -6.790 3.339 -0.102 1.00 0.00 O ATOM 224 CB LYS A 15 -8.355 0.954 0.159 1.00 0.00 C ATOM 225 CG LYS A 15 -9.689 0.282 -0.120 1.00 0.00 C ATOM 226 CD LYS A 15 -10.792 1.304 -0.349 1.00 0.00 C ATOM 227 CE LYS A 15 -11.056 1.515 -1.831 1.00 0.00 C ATOM 228 NZ LYS A 15 -11.513 2.901 -2.122 1.00 0.00 N ATOM 0 H LYS A 15 -6.443 -0.474 -0.970 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.248 1.693 -1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.753 0.300 0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.530 1.869 0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.598 -0.359 -0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.956 -0.361 0.719 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.707 0.970 0.141 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.512 2.252 0.111 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.147 1.307 -2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.811 0.805 -2.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.682 3.004 -3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.395 3.092 -1.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.782 3.578 -1.822 1.00 0.00 H new ATOM 242 N CYS A 16 -5.319 2.193 -1.356 1.00 0.00 N ATOM 243 CA CYS A 16 -4.248 3.160 -1.156 1.00 0.00 C ATOM 244 C CYS A 16 -4.588 4.463 -1.871 1.00 0.00 C ATOM 245 O CYS A 16 -5.037 4.449 -3.018 1.00 0.00 O ATOM 246 CB CYS A 16 -2.919 2.602 -1.666 1.00 0.00 C ATOM 247 SG CYS A 16 -1.600 2.584 -0.410 1.00 0.00 S ATOM 0 H CYS A 16 -5.067 1.396 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.147 3.358 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.077 1.586 -2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.589 3.196 -2.518 1.00 0.00 H new ATOM 252 N CYS A 17 -4.396 5.588 -1.188 1.00 0.00 N ATOM 253 CA CYS A 17 -4.712 6.887 -1.774 1.00 0.00 C ATOM 254 C CYS A 17 -3.574 7.887 -1.577 1.00 0.00 C ATOM 255 O CYS A 17 -3.736 8.900 -0.897 1.00 0.00 O ATOM 256 CB CYS A 17 -6.008 7.447 -1.170 1.00 0.00 C ATOM 257 SG CYS A 17 -7.109 6.196 -0.422 1.00 0.00 S ATOM 0 H CYS A 17 -4.027 5.627 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.848 6.737 -2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.749 8.184 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.557 7.974 -1.950 1.00 0.00 H new ATOM 262 N ARG A 18 -2.425 7.605 -2.184 1.00 0.00 N ATOM 263 CA ARG A 18 -1.276 8.492 -2.079 1.00 0.00 C ATOM 264 C ARG A 18 -0.323 8.280 -3.252 1.00 0.00 C ATOM 265 O ARG A 18 -0.082 7.147 -3.667 1.00 0.00 O ATOM 266 CB ARG A 18 -0.542 8.263 -0.755 1.00 0.00 C ATOM 267 CG ARG A 18 -0.530 9.483 0.151 1.00 0.00 C ATOM 268 CD ARG A 18 -0.757 9.101 1.606 1.00 0.00 C ATOM 269 NE ARG A 18 -1.487 10.135 2.336 1.00 0.00 N ATOM 270 CZ ARG A 18 -2.118 9.925 3.488 1.00 0.00 C ATOM 271 NH1 ARG A 18 -2.110 8.720 4.047 1.00 0.00 N ATOM 272 NH2 ARG A 18 -2.758 10.921 4.086 1.00 0.00 N ATOM 0 H ARG A 18 -2.267 6.772 -2.751 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.636 9.520 -2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.012 7.433 -0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.486 7.966 -0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.425 10.000 0.054 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.304 10.181 -0.168 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.312 8.164 1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.204 8.926 2.089 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.514 11.074 1.938 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.618 7.950 3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.595 8.564 4.930 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.767 11.849 3.663 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.242 10.759 4.969 1.00 0.00 H new ATOM 286 N PRO A 19 0.242 9.371 -3.799 1.00 0.00 N ATOM 287 CA PRO A 19 1.178 9.289 -4.923 1.00 0.00 C ATOM 288 C PRO A 19 2.504 8.679 -4.531 1.00 0.00 C ATOM 289 O PRO A 19 3.382 8.487 -5.372 1.00 0.00 O ATOM 290 CB PRO A 19 1.358 10.748 -5.347 1.00 0.00 C ATOM 291 CG PRO A 19 1.068 11.538 -4.118 1.00 0.00 C ATOM 292 CD PRO A 19 0.021 10.763 -3.364 1.00 0.00 C ATOM 0 HA PRO A 19 0.800 8.646 -5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.370 10.934 -5.707 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.678 11.012 -6.157 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.967 11.667 -3.516 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.708 12.535 -4.371 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.141 10.870 -2.286 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.985 11.105 -3.608 1.00 0.00 H new ATOM 300 N LYS A 20 2.653 8.386 -3.254 1.00 0.00 N ATOM 301 CA LYS A 20 3.878 7.811 -2.768 1.00 0.00 C ATOM 302 C LYS A 20 3.686 6.359 -2.322 1.00 0.00 C ATOM 303 O LYS A 20 4.656 5.614 -2.189 1.00 0.00 O ATOM 304 CB LYS A 20 4.416 8.705 -1.658 1.00 0.00 C ATOM 305 CG LYS A 20 4.603 8.039 -0.298 1.00 0.00 C ATOM 306 CD LYS A 20 4.272 8.997 0.833 1.00 0.00 C ATOM 307 CE LYS A 20 2.828 9.459 0.759 1.00 0.00 C ATOM 308 NZ LYS A 20 2.329 9.945 2.075 1.00 0.00 N ATOM 0 H LYS A 20 1.940 8.538 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 20 4.613 7.766 -3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.376 9.110 -1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.738 9.550 -1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.964 7.158 -0.231 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.632 7.695 -0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.451 8.508 1.791 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.935 9.861 0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.740 10.256 0.021 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.201 8.636 0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.475 10.521 1.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.100 9.132 2.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.063 10.522 2.533 1.00 0.00 H new ATOM 322 N LEU A 21 2.435 5.957 -2.096 1.00 0.00 N ATOM 323 CA LEU A 21 2.148 4.590 -1.673 1.00 0.00 C ATOM 324 C LEU A 21 1.672 3.744 -2.848 1.00 0.00 C ATOM 325 O LEU A 21 1.398 4.263 -3.930 1.00 0.00 O ATOM 326 CB LEU A 21 1.092 4.573 -0.565 1.00 0.00 C ATOM 327 CG LEU A 21 1.533 5.178 0.767 1.00 0.00 C ATOM 328 CD1 LEU A 21 0.510 6.186 1.268 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.749 4.084 1.799 1.00 0.00 C ATOM 0 H LEU A 21 1.613 6.553 -2.198 1.00 0.00 H new ATOM 0 HA LEU A 21 3.074 4.164 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.212 5.112 -0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.786 3.541 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 21 2.477 5.700 0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.845 6.603 2.217 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.401 6.988 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.451 5.690 1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.063 4.531 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.819 3.536 1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.521 3.399 1.447 1.00 0.00 H new ATOM 341 N LYS A 22 1.575 2.437 -2.626 1.00 0.00 N ATOM 342 CA LYS A 22 1.132 1.514 -3.664 1.00 0.00 C ATOM 343 C LYS A 22 1.070 0.087 -3.126 1.00 0.00 C ATOM 344 O LYS A 22 1.978 -0.363 -2.429 1.00 0.00 O ATOM 345 CB LYS A 22 2.073 1.575 -4.869 1.00 0.00 C ATOM 346 CG LYS A 22 1.662 0.658 -6.010 1.00 0.00 C ATOM 347 CD LYS A 22 2.526 -0.593 -6.059 1.00 0.00 C ATOM 348 CE LYS A 22 3.699 -0.422 -7.009 1.00 0.00 C ATOM 349 NZ LYS A 22 4.861 -1.265 -6.613 1.00 0.00 N ATOM 0 H LYS A 22 1.798 1.993 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 22 0.132 1.812 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.114 2.601 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.080 1.311 -4.547 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.616 0.375 -5.892 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.742 1.194 -6.956 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.896 -0.820 -5.059 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.921 -1.442 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.388 -0.684 -8.020 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.000 0.625 -7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.641 -1.120 -7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.174 -0.998 -5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.581 -2.267 -6.618 1.00 0.00 H new ATOM 363 N CYS A 23 -0.008 -0.618 -3.456 1.00 0.00 N ATOM 364 CA CYS A 23 -0.187 -1.994 -3.005 1.00 0.00 C ATOM 365 C CYS A 23 0.825 -2.920 -3.673 1.00 0.00 C ATOM 366 O CYS A 23 0.472 -3.721 -4.539 1.00 0.00 O ATOM 367 CB CYS A 23 -1.611 -2.469 -3.302 1.00 0.00 C ATOM 368 SG CYS A 23 -2.269 -3.654 -2.084 1.00 0.00 S ATOM 0 H CYS A 23 -0.769 -0.260 -4.033 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.022 -2.023 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.271 -1.602 -3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.630 -2.931 -4.289 1.00 0.00 H new ATOM 373 N SER A 24 2.085 -2.802 -3.267 1.00 0.00 N ATOM 374 CA SER A 24 3.149 -3.626 -3.825 1.00 0.00 C ATOM 375 C SER A 24 2.907 -5.103 -3.530 1.00 0.00 C ATOM 376 O SER A 24 2.145 -5.449 -2.627 1.00 0.00 O ATOM 377 CB SER A 24 4.504 -3.197 -3.261 1.00 0.00 C ATOM 378 OG SER A 24 5.561 -3.577 -4.126 1.00 0.00 O ATOM 0 H SER A 24 2.394 -2.143 -2.553 1.00 0.00 H new ATOM 0 HA SER A 24 3.152 -3.486 -4.906 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.517 -2.116 -3.119 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.653 -3.649 -2.280 1.00 0.00 H new ATOM 0 HG SER A 24 6.416 -3.290 -3.743 1.00 0.00 H new ATOM 384 N LYS A 25 3.560 -5.969 -4.298 1.00 0.00 N ATOM 385 CA LYS A 25 3.415 -7.411 -4.119 1.00 0.00 C ATOM 386 C LYS A 25 4.554 -7.980 -3.275 1.00 0.00 C ATOM 387 O LYS A 25 4.708 -9.196 -3.172 1.00 0.00 O ATOM 388 CB LYS A 25 3.375 -8.120 -5.477 1.00 0.00 C ATOM 389 CG LYS A 25 2.809 -7.267 -6.601 1.00 0.00 C ATOM 390 CD LYS A 25 1.912 -8.080 -7.522 1.00 0.00 C ATOM 391 CE LYS A 25 2.684 -8.628 -8.710 1.00 0.00 C ATOM 392 NZ LYS A 25 3.121 -7.547 -9.635 1.00 0.00 N ATOM 0 H LYS A 25 4.194 -5.699 -5.050 1.00 0.00 H new ATOM 0 HA LYS A 25 2.475 -7.586 -3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.385 -8.431 -5.743 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.776 -9.026 -5.385 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.242 -6.437 -6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.627 -6.834 -7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.468 -8.904 -6.964 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.092 -7.456 -7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.556 -9.176 -8.354 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.060 -9.339 -9.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.267 -7.942 -10.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.390 -6.808 -9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.012 -7.135 -9.291 1.00 0.00 H new ATOM 406 N LEU A 26 5.353 -7.100 -2.676 1.00 0.00 N ATOM 407 CA LEU A 26 6.472 -7.531 -1.849 1.00 0.00 C ATOM 408 C LEU A 26 5.986 -8.380 -0.678 1.00 0.00 C ATOM 409 O LEU A 26 6.499 -9.473 -0.438 1.00 0.00 O ATOM 410 CB LEU A 26 7.249 -6.319 -1.331 1.00 0.00 C ATOM 411 CG LEU A 26 8.357 -5.816 -2.258 1.00 0.00 C ATOM 412 CD1 LEU A 26 9.095 -4.648 -1.622 1.00 0.00 C ATOM 413 CD2 LEU A 26 9.324 -6.942 -2.591 1.00 0.00 C ATOM 0 H LEU A 26 5.245 -6.088 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 26 7.134 -8.139 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.546 -5.505 -1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.690 -6.574 -0.367 1.00 0.00 H new ATOM 0 HG LEU A 26 7.900 -5.469 -3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.880 -4.303 -2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.395 -3.834 -1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.540 -4.968 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.106 -6.567 -3.251 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.774 -7.318 -1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.786 -7.749 -3.088 1.00 0.00 H new ATOM 425 N PHE A 27 4.990 -7.873 0.043 1.00 0.00 N ATOM 426 CA PHE A 27 4.434 -8.592 1.184 1.00 0.00 C ATOM 427 C PHE A 27 2.934 -8.331 1.328 1.00 0.00 C ATOM 428 O PHE A 27 2.351 -8.602 2.377 1.00 0.00 O ATOM 429 CB PHE A 27 5.168 -8.218 2.481 1.00 0.00 C ATOM 430 CG PHE A 27 5.262 -6.740 2.758 1.00 0.00 C ATOM 431 CD1 PHE A 27 5.800 -5.866 1.823 1.00 0.00 C ATOM 432 CD2 PHE A 27 4.824 -6.227 3.970 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.894 -4.513 2.091 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.917 -4.875 4.241 1.00 0.00 C ATOM 435 CZ PHE A 27 5.453 -4.017 3.301 1.00 0.00 C ATOM 0 H PHE A 27 4.553 -6.970 -0.142 1.00 0.00 H new ATOM 0 HA PHE A 27 4.577 -9.657 1.001 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.661 -8.697 3.318 1.00 0.00 H new ATOM 0 HB3 PHE A 27 6.177 -8.629 2.441 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.149 -6.248 0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.405 -6.892 4.711 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.313 -3.844 1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.570 -4.489 5.188 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.527 -2.960 3.512 1.00 0.00 H new ATOM 445 N LYS A 28 2.314 -7.820 0.263 1.00 0.00 N ATOM 446 CA LYS A 28 0.880 -7.535 0.265 1.00 0.00 C ATOM 447 C LYS A 28 0.555 -6.327 1.140 1.00 0.00 C ATOM 448 O LYS A 28 -0.401 -6.351 1.916 1.00 0.00 O ATOM 449 CB LYS A 28 0.088 -8.756 0.744 1.00 0.00 C ATOM 450 CG LYS A 28 0.501 -10.054 0.069 1.00 0.00 C ATOM 451 CD LYS A 28 -0.426 -10.400 -1.085 1.00 0.00 C ATOM 452 CE LYS A 28 -1.471 -11.423 -0.671 1.00 0.00 C ATOM 453 NZ LYS A 28 -2.791 -11.157 -1.308 1.00 0.00 N ATOM 0 H LYS A 28 2.785 -7.595 -0.613 1.00 0.00 H new ATOM 0 HA LYS A 28 0.589 -7.303 -0.759 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.215 -8.861 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.973 -8.584 0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.524 -9.965 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.493 -10.864 0.799 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.921 -9.496 -1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.158 -10.791 -1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.130 -12.421 -0.945 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.582 -11.410 0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.476 -11.876 -1.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.129 -10.214 -1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.691 -11.194 -2.343 1.00 0.00 H new ATOM 467 N LEU A 29 1.353 -5.272 1.009 1.00 0.00 N ATOM 468 CA LEU A 29 1.143 -4.056 1.789 1.00 0.00 C ATOM 469 C LEU A 29 1.453 -2.816 0.955 1.00 0.00 C ATOM 470 O LEU A 29 2.057 -2.910 -0.114 1.00 0.00 O ATOM 471 CB LEU A 29 2.016 -4.074 3.045 1.00 0.00 C ATOM 472 CG LEU A 29 1.502 -4.963 4.181 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.726 -6.431 3.856 1.00 0.00 C ATOM 474 CD2 LEU A 29 2.179 -4.599 5.495 1.00 0.00 C ATOM 0 H LEU A 29 2.149 -5.234 0.372 1.00 0.00 H new ATOM 0 HA LEU A 29 0.095 -4.019 2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.016 -4.407 2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.111 -3.054 3.417 1.00 0.00 H new ATOM 0 HG LEU A 29 0.430 -4.794 4.288 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.354 -7.046 4.676 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.193 -6.686 2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.792 -6.615 3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.800 -5.242 6.290 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.256 -4.736 5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.966 -3.558 5.738 1.00 0.00 H new ATOM 486 N CYS A 30 1.036 -1.655 1.450 1.00 0.00 N ATOM 487 CA CYS A 30 1.272 -0.397 0.746 1.00 0.00 C ATOM 488 C CYS A 30 2.631 0.186 1.117 1.00 0.00 C ATOM 489 O CYS A 30 2.798 0.759 2.193 1.00 0.00 O ATOM 490 CB CYS A 30 0.166 0.613 1.063 1.00 0.00 C ATOM 491 SG CYS A 30 -1.212 0.611 -0.130 1.00 0.00 S ATOM 0 H CYS A 30 0.534 -1.558 2.333 1.00 0.00 H new ATOM 0 HA CYS A 30 1.264 -0.605 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.229 0.403 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.601 1.612 1.097 1.00 0.00 H new ATOM 496 N ASN A 31 3.600 0.033 0.220 1.00 0.00 N ATOM 497 CA ASN A 31 4.946 0.543 0.454 1.00 0.00 C ATOM 498 C ASN A 31 5.075 1.987 -0.023 1.00 0.00 C ATOM 499 O ASN A 31 4.567 2.349 -1.084 1.00 0.00 O ATOM 500 CB ASN A 31 5.977 -0.335 -0.258 1.00 0.00 C ATOM 501 CG ASN A 31 6.520 -1.430 0.638 1.00 0.00 C ATOM 502 OD1 ASN A 31 6.019 -1.653 1.740 1.00 0.00 O ATOM 503 ND2 ASN A 31 7.552 -2.122 0.168 1.00 0.00 N ATOM 0 H ASN A 31 3.478 -0.440 -0.675 1.00 0.00 H new ATOM 0 HA ASN A 31 5.134 0.517 1.527 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.521 -0.784 -1.140 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.801 0.287 -0.607 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.960 -2.872 0.726 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.936 -1.904 -0.751 1.00 0.00 H new ATOM 510 N PHE A 32 5.761 2.807 0.767 1.00 0.00 N ATOM 511 CA PHE A 32 5.961 4.210 0.426 1.00 0.00 C ATOM 512 C PHE A 32 6.704 4.343 -0.900 1.00 0.00 C ATOM 513 O PHE A 32 6.898 3.359 -1.615 1.00 0.00 O ATOM 514 CB PHE A 32 6.740 4.920 1.538 1.00 0.00 C ATOM 515 CG PHE A 32 5.892 5.810 2.408 1.00 0.00 C ATOM 516 CD1 PHE A 32 4.561 5.507 2.654 1.00 0.00 C ATOM 517 CD2 PHE A 32 6.431 6.949 2.985 1.00 0.00 C ATOM 518 CE1 PHE A 32 3.787 6.322 3.458 1.00 0.00 C ATOM 519 CE2 PHE A 32 5.661 7.768 3.788 1.00 0.00 C ATOM 520 CZ PHE A 32 4.338 7.454 4.026 1.00 0.00 C ATOM 0 H PHE A 32 6.188 2.523 1.649 1.00 0.00 H new ATOM 0 HA PHE A 32 4.983 4.680 0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.223 4.170 2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.532 5.518 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.124 4.624 2.212 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.466 7.199 2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.752 6.074 3.642 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.094 8.654 4.229 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.735 8.092 4.655 1.00 0.00 H new