USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 260 hydrogens (12 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 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.112 USER MOD Single : A 13 ASN : amide:sc= -0.192 K(o=-0.19,f=-3.6!) USER MOD Single : A 14 ASN : amide:sc= -0.79 K(o=-0.79,f=-5.6!) USER MOD Single : A 17 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 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 AQN OS3 : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.039 11.778 -5.629 1.00 0.00 C HETATM 2 O ACE A 0 -3.513 12.554 -4.787 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.611 12.299 -6.980 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.548 12.104 -7.125 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.182 11.797 -7.761 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.793 13.372 -7.030 1.00 0.00 H new ATOM 7 N LYS A 1 -2.863 10.457 -5.448 1.00 0.00 N ATOM 8 CA LYS A 1 -3.243 9.848 -4.180 1.00 0.00 C ATOM 9 C LYS A 1 -2.133 10.119 -3.194 1.00 0.00 C ATOM 10 O LYS A 1 -1.166 9.374 -3.183 1.00 0.00 O ATOM 11 CB LYS A 1 -3.519 8.329 -4.339 1.00 0.00 C ATOM 12 CG LYS A 1 -3.877 7.676 -2.971 1.00 0.00 C ATOM 13 CD LYS A 1 -4.889 6.505 -3.104 1.00 0.00 C ATOM 14 CE LYS A 1 -4.338 5.287 -3.895 1.00 0.00 C ATOM 15 NZ LYS A 1 -5.278 4.855 -4.953 1.00 1.00 N ATOM 0 H LYS A 1 -2.474 9.818 -6.141 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.175 10.282 -3.817 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.337 8.177 -5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.641 7.839 -4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.965 7.309 -2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.294 8.436 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.183 6.176 -2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.790 6.870 -3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.379 5.547 -4.343 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.155 4.459 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.878 4.040 -5.461 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 -6.185 4.584 -4.522 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 -5.432 5.637 -5.621 1.00 1.00 H new ATOM 29 N PHE A 2 -2.268 11.178 -2.360 1.00 0.00 N ATOM 30 CA PHE A 2 -1.268 11.461 -1.331 1.00 0.00 C ATOM 31 C PHE A 2 -1.733 10.864 -0.026 1.00 0.00 C ATOM 32 O PHE A 2 -1.675 11.522 0.998 1.00 0.00 O ATOM 33 CB PHE A 2 -0.948 12.981 -1.242 1.00 0.00 C ATOM 34 CG PHE A 2 -2.208 13.859 -1.202 1.00 0.00 C ATOM 35 CD1 PHE A 2 -2.858 14.145 0.002 1.00 0.00 C ATOM 36 CD2 PHE A 2 -2.717 14.390 -2.391 1.00 0.00 C ATOM 37 CE1 PHE A 2 -4.063 14.850 0.004 1.00 0.00 C ATOM 38 CE2 PHE A 2 -3.911 15.115 -2.390 1.00 0.00 C ATOM 39 CZ PHE A 2 -4.596 15.330 -1.193 1.00 0.00 C ATOM 0 H PHE A 2 -3.049 11.833 -2.387 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.319 10.993 -1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.352 13.169 -0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.338 13.269 -2.098 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.425 13.819 0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -2.183 14.238 -3.317 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -4.584 15.024 0.934 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -4.304 15.509 -3.315 1.00 0.00 H new ATOM 0 HZ PHE A 2 -5.534 15.865 -1.193 1.00 0.00 H new ATOM 49 N GLU A 3 -2.189 9.594 -0.041 1.00 0.00 N ATOM 50 CA GLU A 3 -2.663 8.969 1.183 1.00 0.00 C ATOM 51 C GLU A 3 -2.424 7.484 1.097 1.00 0.00 C ATOM 52 O GLU A 3 -1.999 6.997 0.062 1.00 0.00 O ATOM 53 CB GLU A 3 -4.173 9.269 1.392 1.00 0.00 C ATOM 54 CG GLU A 3 -4.416 10.113 2.669 1.00 0.00 C ATOM 55 CD GLU A 3 -5.886 10.259 2.963 1.00 0.00 C ATOM 56 OE1 GLU A 3 -6.709 10.166 2.012 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -6.230 10.467 4.157 1.00 -0.50 O ATOM 0 H GLU A 3 -2.234 9.004 -0.872 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.119 9.374 2.036 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.562 9.801 0.524 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.724 8.331 1.465 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.919 9.642 3.517 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.969 11.099 2.545 1.00 0.00 H new ATOM 64 N ASP A 4 -2.688 6.777 2.216 1.00 0.00 N ATOM 65 CA ASP A 4 -2.403 5.349 2.283 1.00 0.00 C ATOM 66 C ASP A 4 -3.092 4.617 1.155 1.00 0.00 C ATOM 67 O ASP A 4 -3.949 5.210 0.520 1.00 0.00 O ATOM 68 CB ASP A 4 -2.915 4.806 3.642 1.00 0.00 C ATOM 69 CG ASP A 4 -2.337 5.517 4.840 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.688 6.579 4.651 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -2.531 5.015 5.980 1.00 -0.50 O ATOM 0 H ASP A 4 -3.091 7.173 3.065 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.329 5.190 2.191 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.001 4.891 3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.676 3.745 3.711 1.00 0.00 H new ATOM 76 N TRP A 5 -2.733 3.339 0.896 1.00 0.00 N ATOM 77 CA TRP A 5 -3.310 2.620 -0.236 1.00 0.00 C ATOM 78 C TRP A 5 -3.597 1.187 0.111 1.00 0.00 C ATOM 79 O TRP A 5 -2.937 0.659 0.991 1.00 0.00 O ATOM 80 CB TRP A 5 -2.336 2.669 -1.432 1.00 0.00 C ATOM 81 CG TRP A 5 -0.927 2.307 -1.046 1.00 0.00 C ATOM 82 CD1 TRP A 5 0.015 3.183 -0.666 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.281 0.945 -1.031 1.00 0.00 C ATOM 84 NE1 TRP A 5 1.139 2.553 -0.440 1.00 0.00 N ATOM 85 CE2 TRP A 5 1.024 1.232 -0.681 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.703 -0.358 -1.293 1.00 0.00 C ATOM 87 CZ2 TRP A 5 2.007 0.244 -0.640 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.281 -1.354 -1.283 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.619 -1.048 -1.006 1.00 0.00 C ATOM 0 H TRP A 5 -2.062 2.804 1.447 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.251 3.104 -0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.683 1.986 -2.207 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.345 3.670 -1.862 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.132 4.248 -0.562 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.996 3.005 -0.121 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.739 -0.588 -1.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 3.020 0.466 -0.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.003 -2.376 -1.493 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.366 -1.825 -1.076 1.00 0.00 H new ATOM 100 N LEU A 6 -4.583 0.565 -0.581 1.00 0.00 N ATOM 101 CA LEU A 6 -4.977 -0.798 -0.241 1.00 0.00 C ATOM 102 C LEU A 6 -4.188 -1.739 -1.115 1.00 0.00 C ATOM 103 O LEU A 6 -4.141 -1.513 -2.314 1.00 0.00 O ATOM 104 CB LEU A 6 -6.505 -1.013 -0.435 1.00 0.00 C ATOM 105 CG LEU A 6 -7.127 -1.905 0.678 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.384 -1.084 1.969 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.475 -2.499 0.199 1.00 0.00 C ATOM 0 H LEU A 6 -5.100 0.983 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.765 -0.991 0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.007 -0.045 -0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.683 -1.473 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.419 -2.705 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.819 -1.731 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.442 -0.676 2.334 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.072 -0.268 1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.899 -3.121 0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.166 -1.690 -0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.310 -3.105 -0.692 1.00 0.00 H new ATOM 119 N CYS A 7 -3.559 -2.790 -0.544 1.00 0.00 N ATOM 120 CA CYS A 7 -2.765 -3.683 -1.381 1.00 0.00 C ATOM 121 C CYS A 7 -3.700 -4.431 -2.292 1.00 0.00 C ATOM 122 O CYS A 7 -4.849 -4.600 -1.917 1.00 0.00 O ATOM 123 CB CYS A 7 -1.934 -4.620 -0.466 1.00 0.00 C ATOM 124 SG CYS A 7 -0.761 -5.703 -1.324 1.00 -1.00 S ATOM 0 H CYS A 7 -3.588 -3.025 0.448 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.060 -3.135 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.382 -4.008 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.621 -5.240 0.110 1.00 0.00 H new ATOM 129 N ASN A 8 -3.226 -4.878 -3.480 1.00 0.00 N ATOM 130 CA ASN A 8 -4.079 -5.649 -4.382 1.00 0.00 C ATOM 131 C ASN A 8 -3.698 -7.111 -4.286 1.00 0.00 C ATOM 132 O ASN A 8 -3.795 -7.830 -5.269 1.00 0.00 O ATOM 133 CB ASN A 8 -3.953 -5.083 -5.824 1.00 0.00 C ATOM 134 CG ASN A 8 -5.316 -4.852 -6.426 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.835 -5.744 -7.077 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.923 -3.663 -6.220 1.00 0.00 N ATOM 0 H ASN A 8 -2.278 -4.717 -3.820 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.128 -5.564 -4.099 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.395 -4.147 -5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.389 -5.778 -6.445 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.847 -3.487 -6.614 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.457 -2.941 -5.670 1.00 0.00 H new ATOM 143 N LYS A 9 -3.256 -7.554 -3.088 1.00 0.00 N ATOM 144 CA LYS A 9 -2.751 -8.909 -2.906 1.00 0.00 C ATOM 145 C LYS A 9 -3.263 -9.409 -1.570 1.00 0.00 C ATOM 146 O LYS A 9 -3.984 -10.395 -1.572 1.00 0.00 O ATOM 147 CB LYS A 9 -1.202 -8.845 -3.047 1.00 0.00 C ATOM 148 CG LYS A 9 -0.582 -10.073 -3.760 1.00 0.00 C ATOM 149 CD LYS A 9 -0.597 -11.345 -2.876 1.00 0.00 C ATOM 150 CE LYS A 9 -0.164 -12.573 -3.716 1.00 0.00 C ATOM 151 NZ LYS A 9 0.053 -13.761 -2.866 1.00 1.00 N ATOM 0 H LYS A 9 -3.244 -6.985 -2.242 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.098 -9.625 -3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.935 -7.944 -3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.761 -8.753 -2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.130 -10.269 -4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.445 -9.844 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.076 -11.218 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.596 -11.505 -2.470 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.928 -12.793 -4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.753 -12.340 -4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.342 -14.565 -3.460 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 0.799 -13.559 -2.171 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -0.829 -13.998 -2.368 1.00 1.00 H new ATOM 165 N CYS A 10 -2.938 -8.732 -0.442 1.00 0.00 N ATOM 166 CA CYS A 10 -3.525 -9.066 0.855 1.00 0.00 C ATOM 167 C CYS A 10 -4.505 -8.026 1.363 1.00 0.00 C ATOM 168 O CYS A 10 -4.923 -8.133 2.504 1.00 0.00 O ATOM 169 CB CYS A 10 -2.380 -9.243 1.876 1.00 0.00 C ATOM 170 SG CYS A 10 -1.562 -7.639 2.133 1.00 -1.00 S ATOM 0 H CYS A 10 -2.275 -7.957 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.096 -9.986 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.773 -9.621 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.662 -9.978 1.512 1.00 0.00 H new ATOM 175 N CYS A 11 -4.908 -7.017 0.560 1.00 0.00 N ATOM 176 CA CYS A 11 -5.955 -6.092 0.990 1.00 0.00 C ATOM 177 C CYS A 11 -5.672 -5.314 2.259 1.00 0.00 C ATOM 178 O CYS A 11 -6.624 -4.834 2.852 1.00 0.00 O ATOM 179 CB CYS A 11 -7.271 -6.906 1.092 1.00 0.00 C ATOM 180 SG CYS A 11 -8.697 -5.944 0.495 1.00 0.00 S ATOM 0 H CYS A 11 -4.528 -6.832 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.022 -5.301 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.179 -7.823 0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.438 -7.202 2.128 1.00 0.00 H new ATOM 0 HG CYS A 11 -9.777 -6.661 0.595 1.00 0.00 H new ATOM 186 N LEU A 12 -4.396 -5.164 2.683 1.00 0.00 N ATOM 187 CA LEU A 12 -4.077 -4.436 3.913 1.00 0.00 C ATOM 188 C LEU A 12 -3.734 -3.004 3.559 1.00 0.00 C ATOM 189 O LEU A 12 -2.953 -2.807 2.643 1.00 0.00 O ATOM 190 CB LEU A 12 -2.922 -5.202 4.625 1.00 0.00 C ATOM 191 CG LEU A 12 -2.361 -4.618 5.958 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.251 -3.569 5.715 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.436 -4.116 6.951 1.00 0.00 C ATOM 0 H LEU A 12 -3.584 -5.537 2.191 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.918 -4.388 4.605 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.269 -6.216 4.826 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.093 -5.282 3.922 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.904 -5.471 6.460 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.892 -3.191 6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.425 -4.032 5.174 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.653 -2.744 5.127 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.951 -3.728 7.847 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.021 -3.324 6.484 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.094 -4.941 7.223 1.00 0.00 H new ATOM 205 N ASN A 13 -4.307 -2.002 4.268 1.00 0.00 N ATOM 206 CA ASN A 13 -3.954 -0.602 4.029 1.00 0.00 C ATOM 207 C ASN A 13 -2.537 -0.265 4.453 1.00 0.00 C ATOM 208 O ASN A 13 -2.233 -0.499 5.612 1.00 0.00 O ATOM 209 CB ASN A 13 -4.920 0.278 4.866 1.00 0.00 C ATOM 210 CG ASN A 13 -4.719 1.744 4.593 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.449 2.103 3.460 1.00 0.00 O ATOM 212 ND2 ASN A 13 -4.866 2.607 5.621 1.00 0.00 N ATOM 0 H ASN A 13 -5.005 -2.144 4.998 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.031 -0.419 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.950 0.004 4.639 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.764 0.081 5.927 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.751 3.609 5.466 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.092 2.257 6.552 1.00 0.00 H new ATOM 219 N ASN A 14 -1.676 0.291 3.559 1.00 0.00 N ATOM 220 CA ASN A 14 -0.294 0.619 3.925 1.00 0.00 C ATOM 221 C ASN A 14 -0.030 2.090 3.739 1.00 0.00 C ATOM 222 O ASN A 14 -0.644 2.678 2.865 1.00 0.00 O ATOM 223 CB ASN A 14 0.706 -0.136 3.019 1.00 0.00 C ATOM 224 CG ASN A 14 0.388 -1.600 3.136 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.954 -2.247 4.001 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.522 -2.141 2.302 1.00 0.00 N ATOM 0 H ASN A 14 -1.921 0.515 2.595 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.163 0.331 4.968 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.616 0.196 1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.732 0.062 3.329 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.762 -3.129 2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.971 -1.562 1.592 1.00 0.00 H new ATOM 233 N PHE A 15 0.878 2.698 4.535 1.00 0.00 N ATOM 234 CA PHE A 15 1.094 4.137 4.414 1.00 0.00 C ATOM 235 C PHE A 15 1.476 4.546 3.016 1.00 0.00 C ATOM 236 O PHE A 15 1.891 3.712 2.229 1.00 0.00 O ATOM 237 CB PHE A 15 2.156 4.677 5.409 1.00 0.00 C ATOM 238 CG PHE A 15 1.558 4.859 6.807 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.646 5.896 7.030 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.914 4.020 7.866 1.00 0.00 C ATOM 241 CE1 PHE A 15 0.041 6.047 8.278 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.330 4.188 9.122 1.00 0.00 C ATOM 243 CZ PHE A 15 0.376 5.186 9.323 1.00 0.00 C ATOM 0 H PHE A 15 1.448 2.228 5.238 1.00 0.00 H new ATOM 0 HA PHE A 15 0.131 4.583 4.663 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.998 3.987 5.457 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.545 5.630 5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.409 6.584 6.232 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.644 3.239 7.712 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.686 6.830 8.435 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.617 3.544 9.940 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.102 5.292 10.286 1.00 0.00 H new ATOM 253 N ARG A 16 1.326 5.851 2.696 1.00 0.00 N ATOM 254 CA ARG A 16 1.673 6.312 1.359 1.00 0.00 C ATOM 255 C ARG A 16 3.163 6.267 1.167 1.00 0.00 C ATOM 256 O ARG A 16 3.626 5.766 0.156 1.00 0.00 O ATOM 257 CB ARG A 16 1.137 7.744 1.102 1.00 0.00 C ATOM 258 CG ARG A 16 1.201 8.125 -0.403 1.00 0.00 C ATOM 259 CD ARG A 16 2.290 9.185 -0.692 1.00 0.00 C ATOM 260 NE ARG A 16 2.408 9.341 -2.140 1.00 0.00 N ATOM 261 CZ ARG A 16 3.092 8.528 -2.916 1.00 1.00 C ATOM 262 NH1 ARG A 16 3.749 7.478 -2.480 1.00 0.00 N ATOM 263 NH2 ARG A 16 3.118 8.773 -4.205 1.00 0.00 N ATOM 0 H ARG A 16 0.979 6.571 3.329 1.00 0.00 H new ATOM 0 HA ARG A 16 1.202 5.645 0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.107 7.814 1.451 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.719 8.459 1.683 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.401 7.231 -0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.231 8.507 -0.721 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.027 10.136 -0.228 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.244 8.875 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 16 1.930 10.129 -2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.748 7.253 -1.485 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.260 6.888 -3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.616 9.577 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.640 8.159 -4.830 1.00 0.00 H new ATOM 277 N LYS A 17 3.913 6.789 2.157 1.00 0.00 N ATOM 278 CA LYS A 17 5.369 6.736 2.091 1.00 0.00 C ATOM 279 C LYS A 17 5.817 5.331 1.790 1.00 0.00 C ATOM 280 O LYS A 17 6.736 5.155 1.006 1.00 0.00 O ATOM 281 CB LYS A 17 5.966 7.152 3.458 1.00 0.00 C ATOM 282 CG LYS A 17 5.860 8.684 3.659 1.00 0.00 C ATOM 283 CD LYS A 17 5.954 9.059 5.160 1.00 0.00 C ATOM 284 CE LYS A 17 5.950 10.598 5.337 1.00 0.00 C ATOM 285 NZ LYS A 17 5.852 10.975 6.762 1.00 1.00 N ATOM 0 H LYS A 17 3.537 7.241 2.990 1.00 0.00 H new ATOM 0 HA LYS A 17 5.708 7.413 1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.439 6.638 4.262 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.010 6.845 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.656 9.182 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.916 9.043 3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.116 8.623 5.703 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.864 8.640 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.861 11.018 4.910 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.113 11.027 4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.852 12.011 6.848 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 4.971 10.594 7.162 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 6.665 10.585 7.281 1.00 1.00 H new ATOM 299 N ARG A 18 5.162 4.321 2.396 1.00 0.00 N ATOM 300 CA ARG A 18 5.543 2.949 2.101 1.00 0.00 C ATOM 301 C ARG A 18 5.255 2.692 0.642 1.00 0.00 C ATOM 302 O ARG A 18 4.097 2.573 0.279 1.00 0.00 O ATOM 303 CB ARG A 18 4.789 1.947 3.007 1.00 0.00 C ATOM 304 CG ARG A 18 5.160 2.071 4.511 1.00 0.00 C ATOM 305 CD ARG A 18 6.504 1.395 4.898 1.00 0.00 C ATOM 306 NE ARG A 18 7.697 2.193 4.627 1.00 0.00 N ATOM 307 CZ ARG A 18 8.918 1.732 4.782 1.00 1.00 C ATOM 308 NH1 ARG A 18 9.186 0.532 5.241 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.925 2.511 4.461 1.00 0.00 N ATOM 0 H ARG A 18 4.399 4.432 3.064 1.00 0.00 H new ATOM 0 HA ARG A 18 6.605 2.807 2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.716 2.101 2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.003 0.933 2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.210 3.127 4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.361 1.631 5.107 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.480 1.155 5.961 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.587 0.451 4.360 1.00 0.00 H new ATOM 0 HE ARG A 18 7.577 3.152 4.302 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.426 -0.097 5.499 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.155 0.228 5.340 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.750 3.449 4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.883 2.178 4.572 1.00 0.00 H new ATOM 323 N LEU A 19 6.313 2.609 -0.198 1.00 0.00 N ATOM 324 CA LEU A 19 6.126 2.229 -1.592 1.00 0.00 C ATOM 325 C LEU A 19 5.747 0.768 -1.687 1.00 0.00 C ATOM 326 O LEU A 19 5.097 0.434 -2.664 1.00 0.00 O ATOM 327 CB LEU A 19 7.340 2.545 -2.518 1.00 0.00 C ATOM 328 CG LEU A 19 8.719 2.019 -2.012 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.501 1.321 -3.153 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.606 3.167 -1.447 1.00 0.00 C ATOM 0 H LEU A 19 7.279 2.798 0.070 1.00 0.00 H new ATOM 0 HA LEU A 19 5.313 2.852 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.146 2.119 -3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.407 3.625 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 19 8.502 1.307 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.458 0.964 -2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.922 0.477 -3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.674 2.030 -3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.557 2.758 -1.106 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.788 3.904 -2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.095 3.644 -0.611 1.00 0.00 H new ATOM 342 N LYS A 20 6.120 -0.097 -0.708 1.00 0.00 N ATOM 343 CA LYS A 20 5.730 -1.504 -0.770 1.00 0.00 C ATOM 344 C LYS A 20 4.802 -1.856 0.359 1.00 0.00 C ATOM 345 O LYS A 20 4.687 -1.098 1.307 1.00 0.00 O ATOM 346 CB LYS A 20 6.950 -2.456 -0.752 1.00 0.00 C ATOM 347 CG LYS A 20 7.959 -2.097 -1.868 1.00 0.00 C ATOM 348 CD LYS A 20 8.945 -3.274 -2.103 1.00 0.00 C ATOM 349 CE LYS A 20 10.071 -2.920 -3.106 1.00 0.00 C ATOM 350 NZ LYS A 20 11.194 -2.201 -2.468 1.00 1.00 N ATOM 0 H LYS A 20 6.676 0.159 0.108 1.00 0.00 H new ATOM 0 HA LYS A 20 5.213 -1.638 -1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.443 -2.401 0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.613 -3.485 -0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.425 -1.871 -2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.513 -1.200 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.390 -3.565 -1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.392 -4.137 -2.474 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.444 -3.835 -3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.659 -2.306 -3.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.920 -1.988 -3.182 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 10.846 -1.314 -2.052 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.607 -2.795 -1.721 1.00 1.00 H new ATOM 364 N CYS A 21 4.112 -3.013 0.254 1.00 0.00 N ATOM 365 CA CYS A 21 3.164 -3.385 1.295 1.00 0.00 C ATOM 366 C CYS A 21 3.950 -3.747 2.530 1.00 0.00 C ATOM 367 O CYS A 21 5.112 -4.093 2.388 1.00 0.00 O ATOM 368 CB CYS A 21 2.324 -4.585 0.800 1.00 0.00 C ATOM 369 SG CYS A 21 1.099 -5.111 2.023 1.00 -1.00 S ATOM 0 H CYS A 21 4.197 -3.676 -0.517 1.00 0.00 H new ATOM 0 HA CYS A 21 2.486 -2.564 1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.817 -4.314 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.986 -5.419 0.569 1.00 0.00 H new ATOM 374 N PHE A 22 3.329 -3.674 3.728 1.00 0.00 N ATOM 375 CA PHE A 22 4.015 -4.032 4.965 1.00 0.00 C ATOM 376 C PHE A 22 3.455 -5.341 5.465 1.00 0.00 C ATOM 377 O PHE A 22 3.114 -5.469 6.629 1.00 0.00 O ATOM 378 CB PHE A 22 3.843 -2.834 5.928 1.00 0.00 C ATOM 379 CG PHE A 22 4.695 -2.951 7.200 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.091 -2.966 7.113 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.087 -3.029 8.457 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.868 -3.118 8.265 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.866 -3.147 9.611 1.00 0.00 C ATOM 384 CZ PHE A 22 6.256 -3.209 9.515 1.00 0.00 C ATOM 0 H PHE A 22 2.363 -3.372 3.853 1.00 0.00 H new ATOM 0 HA PHE A 22 5.085 -4.203 4.846 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.108 -1.915 5.405 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.793 -2.750 6.209 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.571 -2.860 6.151 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.010 -2.998 8.536 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.944 -3.165 8.187 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.391 -3.190 10.580 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.856 -3.327 10.405 1.00 0.00 H new ATOM 394 N ARG A 23 3.385 -6.317 4.534 1.00 0.00 N ATOM 395 CA ARG A 23 2.924 -7.670 4.837 1.00 0.00 C ATOM 396 C ARG A 23 3.505 -8.588 3.782 1.00 0.00 C ATOM 397 O ARG A 23 4.314 -9.434 4.130 1.00 0.00 O ATOM 398 CB ARG A 23 1.375 -7.786 4.834 1.00 0.00 C ATOM 399 CG ARG A 23 0.784 -7.912 6.261 1.00 0.00 C ATOM 400 CD ARG A 23 -0.754 -8.094 6.207 1.00 0.00 C ATOM 401 NE ARG A 23 -1.153 -9.433 5.783 1.00 0.00 N ATOM 402 CZ ARG A 23 -1.218 -10.476 6.579 1.00 1.00 C ATOM 403 NH1 ARG A 23 -0.856 -10.454 7.840 1.00 0.00 N ATOM 404 NH2 ARG A 23 -1.671 -11.607 6.091 1.00 0.00 N ATOM 0 H ARG A 23 3.648 -6.180 3.558 1.00 0.00 H new ATOM 0 HA ARG A 23 3.254 -7.941 5.840 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.950 -6.910 4.345 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.081 -8.654 4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.237 -8.761 6.773 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.029 -7.022 6.841 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.174 -7.890 7.192 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.178 -7.360 5.522 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.398 -9.568 4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.500 -9.592 8.253 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.931 -11.299 8.407 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.962 -11.661 5.115 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.732 -12.432 6.688 1.00 0.00 H new ATOM 418 N CYS A 24 3.102 -8.420 2.499 1.00 0.00 N ATOM 419 CA CYS A 24 3.634 -9.246 1.415 1.00 0.00 C ATOM 420 C CYS A 24 4.676 -8.546 0.566 1.00 0.00 C ATOM 421 O CYS A 24 5.103 -9.130 -0.417 1.00 0.00 O ATOM 422 CB CYS A 24 2.458 -9.739 0.532 1.00 0.00 C ATOM 423 SG CYS A 24 1.609 -8.344 -0.273 1.00 -1.00 S ATOM 0 H CYS A 24 2.417 -7.725 2.203 1.00 0.00 H new ATOM 0 HA CYS A 24 4.150 -10.088 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.833 -10.427 -0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.748 -10.296 1.144 1.00 0.00 H new ATOM 428 N GLY A 25 5.118 -7.312 0.898 1.00 0.00 N ATOM 429 CA GLY A 25 6.146 -6.656 0.096 1.00 0.00 C ATOM 430 C GLY A 25 5.768 -6.413 -1.344 1.00 0.00 C ATOM 431 O GLY A 25 6.663 -6.082 -2.107 1.00 0.00 O ATOM 0 H GLY A 25 4.783 -6.772 1.696 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.392 -5.700 0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.050 -7.265 0.122 1.00 0.00 H new ATOM 435 N ALA A 26 4.488 -6.551 -1.752 1.00 0.00 N ATOM 436 CA ALA A 26 4.142 -6.279 -3.140 1.00 0.00 C ATOM 437 C ALA A 26 4.165 -4.787 -3.345 1.00 0.00 C ATOM 438 O ALA A 26 3.785 -4.072 -2.432 1.00 0.00 O ATOM 439 CB ALA A 26 2.733 -6.824 -3.478 1.00 0.00 C ATOM 0 H ALA A 26 3.712 -6.839 -1.156 1.00 0.00 H new ATOM 0 HA ALA A 26 4.860 -6.773 -3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.500 -6.607 -4.520 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.712 -7.902 -3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.994 -6.347 -2.834 1.00 0.00 H new ATOM 445 N ASP A 27 4.608 -4.304 -4.526 1.00 0.00 N ATOM 446 CA ASP A 27 4.632 -2.865 -4.752 1.00 0.00 C ATOM 447 C ASP A 27 3.247 -2.417 -5.139 1.00 0.00 C ATOM 448 O ASP A 27 2.439 -3.273 -5.463 1.00 0.00 O ATOM 449 CB ASP A 27 5.667 -2.500 -5.843 1.00 0.00 C ATOM 450 CG ASP A 27 5.923 -1.016 -5.864 1.00 0.00 C ATOM 451 OD1 ASP A 27 6.843 -0.559 -5.132 1.00 -0.50 O ATOM 452 OD2 ASP A 27 5.205 -0.295 -6.608 1.00 -0.50 O ATOM 0 H ASP A 27 4.940 -4.874 -5.304 1.00 0.00 H new ATOM 0 HA ASP A 27 4.934 -2.351 -3.840 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.600 -3.032 -5.657 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.304 -2.825 -6.818 1.00 0.00 H new ATOM 457 N LYS A 28 2.959 -1.097 -5.121 1.00 0.00 N ATOM 458 CA LYS A 28 1.682 -0.623 -5.648 1.00 0.00 C ATOM 459 C LYS A 28 1.371 -1.275 -6.971 1.00 0.00 C ATOM 460 O LYS A 28 0.222 -1.635 -7.170 1.00 0.00 O ATOM 461 CB LYS A 28 1.678 0.916 -5.870 1.00 0.00 C ATOM 462 CG LYS A 28 1.078 1.646 -4.642 1.00 0.00 C ATOM 463 CD LYS A 28 -0.471 1.490 -4.601 1.00 0.00 C ATOM 464 CE LYS A 28 -1.230 2.830 -4.786 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.020 3.440 -6.116 1.00 1.00 N ATOM 0 H LYS A 28 3.576 -0.371 -4.758 1.00 0.00 H new ATOM 0 HA LYS A 28 0.931 -0.886 -4.903 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.695 1.266 -6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.099 1.158 -6.762 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.512 1.243 -3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.340 2.703 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.780 0.795 -5.382 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.759 1.046 -3.648 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.296 2.660 -4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.908 3.532 -4.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.552 4.331 -6.177 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.007 3.632 -6.254 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.352 2.787 -6.854 1.00 1.00 H new ATOM 479 N PHE A 29 2.370 -1.442 -7.869 1.00 0.00 N ATOM 480 CA PHE A 29 2.106 -2.070 -9.163 1.00 0.00 C ATOM 481 C PHE A 29 2.482 -3.535 -9.126 1.00 0.00 C ATOM 482 O PHE A 29 2.991 -4.055 -10.106 1.00 0.00 O ATOM 483 CB PHE A 29 2.850 -1.272 -10.271 1.00 0.00 C ATOM 484 CG PHE A 29 1.945 -1.060 -11.490 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.851 -2.029 -12.492 1.00 0.00 C ATOM 486 CD2 PHE A 29 1.206 0.123 -11.607 1.00 0.00 C ATOM 487 CE1 PHE A 29 1.037 -1.812 -13.606 1.00 0.00 C ATOM 488 CE2 PHE A 29 0.407 0.348 -12.729 1.00 0.00 C ATOM 489 CZ PHE A 29 0.322 -0.621 -13.730 1.00 0.00 C ATOM 0 H PHE A 29 3.337 -1.156 -7.718 1.00 0.00 H new ATOM 0 HA PHE A 29 1.041 -2.040 -9.394 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.170 -0.307 -9.878 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.750 -1.809 -10.570 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.410 -2.949 -12.405 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.254 0.866 -10.825 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.961 -2.568 -14.373 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.145 1.271 -12.823 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.296 -0.449 -14.599 1.00 0.00 H new ATOM 499 N ASP A 30 2.235 -4.230 -7.993 1.00 0.00 N ATOM 500 CA ASP A 30 2.598 -5.639 -7.862 1.00 0.00 C ATOM 501 C ASP A 30 4.112 -5.826 -7.751 1.00 0.00 C ATOM 502 O ASP A 30 4.607 -6.302 -6.731 1.00 0.00 O ATOM 503 CB ASP A 30 1.944 -6.528 -8.953 1.00 0.00 C ATOM 504 CG ASP A 30 1.313 -7.746 -8.326 1.00 0.00 C ATOM 505 OD1 ASP A 30 2.019 -8.781 -8.181 1.00 -0.50 O ATOM 506 OD2 ASP A 30 0.105 -7.670 -7.970 1.00 -0.50 O ATOM 0 H ASP A 30 1.788 -3.832 -7.167 1.00 0.00 H new ATOM 0 HA ASP A 30 2.179 -5.992 -6.919 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.189 -5.956 -9.493 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.695 -6.833 -9.682 1.00 0.00 H new HETATM 511 N NH2 A 31 4.902 -5.467 -8.788 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 2.259 0.686 8.530 1.00 0.00 C HETATM 516 C2 AQN A 32 1.103 0.928 9.275 1.00 0.00 C HETATM 517 C3 AQN A 32 -0.176 1.321 8.575 1.00 0.00 C HETATM 518 O3 AQN A 32 -0.189 1.475 7.364 1.00 0.00 O HETATM 519 C4 AQN A 32 -1.439 1.529 9.380 1.00 0.00 C HETATM 520 C5 AQN A 32 -2.610 1.930 8.737 1.00 0.00 C HETATM 521 C6 AQN A 32 -3.811 2.008 9.446 1.00 0.00 C HETATM 522 C7 AQN A 32 -3.823 1.752 10.818 1.00 0.00 C HETATM 523 C8 AQN A 32 -2.633 1.433 11.477 1.00 0.00 C HETATM 524 C9 AQN A 32 -1.439 1.325 10.760 1.00 0.00 C HETATM 525 C10 AQN A 32 -0.142 0.992 11.463 1.00 0.00 C HETATM 526 O10 AQN A 32 -0.125 0.859 12.676 1.00 0.00 O HETATM 527 C11 AQN A 32 1.131 0.821 10.667 1.00 0.00 C HETATM 528 C12 AQN A 32 2.342 0.559 11.313 1.00 0.00 C HETATM 529 C13 AQN A 32 3.516 0.408 10.573 1.00 0.00 C HETATM 530 C14 AQN A 32 3.477 0.478 9.180 1.00 0.00 C HETATM 531 S15 AQN A 32 4.968 0.371 8.233 1.00 0.00 S HETATM 532 OS1 AQN A 32 5.970 -0.351 8.991 1.00 0.00 O HETATM 533 OS2 AQN A 32 4.627 -0.059 6.896 1.00 0.00 O HETATM 534 OS3 AQN A 32 5.351 1.821 8.187 1.00 -1.00 O HETATM 0 HOS3 AQN A 32 6.326 1.900 8.137 1.00 -1.00 H new HETATM 0 H8 AQN A 32 -2.636 1.268 12.554 1.00 0.00 H new HETATM 0 H7 AQN A 32 -4.759 1.801 11.374 1.00 0.00 H new HETATM 0 H6 AQN A 32 -4.735 2.268 8.930 1.00 0.00 H new HETATM 0 H5 AQN A 32 -2.588 2.183 7.677 1.00 0.00 H new HETATM 0 H13 AQN A 32 4.463 0.235 11.084 1.00 0.00 H new HETATM 0 H12 AQN A 32 2.370 0.472 12.399 1.00 0.00 H new HETATM 0 H1 AQN A 32 2.210 0.659 7.441 1.00 0.00 H new HETATM 542 ZN ZN A 33 0.075 -6.766 0.641 1.00 2.00 ZN