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=-0.15) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.539 K(o=-0.54,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -1.98 K(o=-2,f=-4.3) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.026 15.665 1.240 1.00 0.00 C HETATM 2 O ACE A 0 -1.183 15.637 1.687 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.006 16.566 1.874 1.00 0.00 C HETATM 0 H1 ACE A 0 1.836 15.964 2.245 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.375 17.275 1.133 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.554 17.110 2.703 1.00 0.00 H new ATOM 7 N LYS A 1 0.416 14.939 0.199 1.00 0.00 N ATOM 8 CA LYS A 1 -0.488 14.030 -0.498 1.00 0.00 C ATOM 9 C LYS A 1 -0.379 12.674 0.156 1.00 0.00 C ATOM 10 O LYS A 1 0.531 11.937 -0.186 1.00 0.00 O ATOM 11 CB LYS A 1 -0.148 13.963 -2.010 1.00 0.00 C ATOM 12 CG LYS A 1 -1.112 12.994 -2.753 1.00 0.00 C ATOM 13 CD LYS A 1 -1.352 13.400 -4.232 1.00 0.00 C ATOM 14 CE LYS A 1 -0.091 13.249 -5.120 1.00 0.00 C ATOM 15 NZ LYS A 1 -0.341 13.818 -6.464 1.00 1.00 N ATOM 0 H LYS A 1 1.368 14.966 -0.165 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.515 14.389 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.219 14.959 -2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.881 13.630 -2.141 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.702 11.985 -2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.067 12.967 -2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.154 12.788 -4.644 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.691 14.435 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.754 13.756 -4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.178 12.196 -5.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.511 13.711 -7.050 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 -1.134 13.316 -6.911 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 -0.576 14.827 -6.376 1.00 1.00 H new ATOM 29 N PHE A 2 -1.298 12.336 1.089 1.00 0.00 N ATOM 30 CA PHE A 2 -1.274 11.020 1.718 1.00 0.00 C ATOM 31 C PHE A 2 -2.273 10.177 0.965 1.00 0.00 C ATOM 32 O PHE A 2 -3.269 9.762 1.535 1.00 0.00 O ATOM 33 CB PHE A 2 -1.622 11.098 3.229 1.00 0.00 C ATOM 34 CG PHE A 2 -0.488 11.678 4.091 1.00 0.00 C ATOM 35 CD1 PHE A 2 0.035 12.951 3.833 1.00 0.00 C ATOM 36 CD2 PHE A 2 0.034 10.946 5.163 1.00 0.00 C ATOM 37 CE1 PHE A 2 1.070 13.472 4.613 1.00 0.00 C ATOM 38 CE2 PHE A 2 1.018 11.494 5.988 1.00 0.00 C ATOM 39 CZ PHE A 2 1.562 12.743 5.697 1.00 0.00 C ATOM 0 H PHE A 2 -2.046 12.950 1.410 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.276 10.585 1.671 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.514 11.711 3.357 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.867 10.099 3.589 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.367 13.538 3.020 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.328 9.947 5.354 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.490 14.439 4.377 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.359 10.948 6.855 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.359 13.144 6.306 1.00 0.00 H new ATOM 49 N GLU A 3 -2.016 9.909 -0.336 1.00 0.00 N ATOM 50 CA GLU A 3 -2.909 9.048 -1.110 1.00 0.00 C ATOM 51 C GLU A 3 -2.607 7.611 -0.749 1.00 0.00 C ATOM 52 O GLU A 3 -2.015 6.893 -1.539 1.00 0.00 O ATOM 53 CB GLU A 3 -2.711 9.323 -2.624 1.00 0.00 C ATOM 54 CG GLU A 3 -3.611 8.440 -3.531 1.00 0.00 C ATOM 55 CD GLU A 3 -2.808 7.973 -4.720 1.00 0.00 C ATOM 56 OE1 GLU A 3 -2.541 8.814 -5.620 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -2.427 6.769 -4.760 1.00 -0.50 O ATOM 0 H GLU A 3 -1.215 10.272 -0.853 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.954 9.253 -0.879 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.922 10.373 -2.826 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.666 9.152 -2.884 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.985 7.583 -2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.480 9.007 -3.864 1.00 0.00 H new ATOM 64 N ASP A 4 -3.013 7.178 0.464 1.00 0.00 N ATOM 65 CA ASP A 4 -2.789 5.795 0.872 1.00 0.00 C ATOM 66 C ASP A 4 -3.390 4.833 -0.123 1.00 0.00 C ATOM 67 O ASP A 4 -4.213 5.258 -0.917 1.00 0.00 O ATOM 68 CB ASP A 4 -3.388 5.547 2.282 1.00 0.00 C ATOM 69 CG ASP A 4 -4.800 6.052 2.384 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.694 5.471 1.714 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -5.024 7.037 3.137 1.00 -0.50 O ATOM 0 H ASP A 4 -3.486 7.759 1.156 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.713 5.622 0.907 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.366 4.480 2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.770 6.041 3.032 1.00 0.00 H new ATOM 76 N TRP A 5 -2.981 3.541 -0.094 1.00 0.00 N ATOM 77 CA TRP A 5 -3.489 2.577 -1.065 1.00 0.00 C ATOM 78 C TRP A 5 -3.743 1.249 -0.400 1.00 0.00 C ATOM 79 O TRP A 5 -3.203 1.034 0.675 1.00 0.00 O ATOM 80 CB TRP A 5 -2.489 2.423 -2.234 1.00 0.00 C ATOM 81 CG TRP A 5 -1.079 2.160 -1.777 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.153 3.093 -1.504 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.422 0.822 -1.556 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.968 2.515 -1.161 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.866 1.171 -1.200 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.825 -0.510 -1.644 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.844 0.210 -0.952 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.159 -1.481 -1.435 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.477 -1.129 -1.122 1.00 0.00 C ATOM 0 H TRP A 5 -2.316 3.161 0.580 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.434 2.944 -1.466 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.814 1.605 -2.877 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.505 3.329 -2.839 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.311 4.160 -1.559 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.815 3.018 -0.897 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.848 -0.779 -1.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.841 0.487 -0.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.104 -2.525 -1.517 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.222 -1.903 -1.010 1.00 0.00 H new ATOM 100 N LEU A 6 -4.565 0.376 -1.035 1.00 0.00 N ATOM 101 CA LEU A 6 -4.898 -0.914 -0.437 1.00 0.00 C ATOM 102 C LEU A 6 -4.162 -1.983 -1.204 1.00 0.00 C ATOM 103 O LEU A 6 -4.153 -1.909 -2.421 1.00 0.00 O ATOM 104 CB LEU A 6 -6.436 -1.181 -0.489 1.00 0.00 C ATOM 105 CG LEU A 6 -6.977 -1.797 0.837 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.328 -0.678 1.855 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.247 -2.656 0.577 1.00 0.00 C ATOM 0 H LEU A 6 -4.996 0.549 -1.943 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.602 -0.918 0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.958 -0.246 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.657 -1.855 -1.317 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.192 -2.433 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.704 -1.127 2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.435 -0.094 2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.092 -0.027 1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.603 -3.073 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.026 -2.031 0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.004 -3.466 -0.110 1.00 0.00 H new ATOM 119 N CYS A 7 -3.538 -2.975 -0.527 1.00 0.00 N ATOM 120 CA CYS A 7 -2.765 -3.968 -1.270 1.00 0.00 C ATOM 121 C CYS A 7 -3.716 -4.935 -1.924 1.00 0.00 C ATOM 122 O CYS A 7 -4.817 -5.079 -1.420 1.00 0.00 O ATOM 123 CB CYS A 7 -1.805 -4.703 -0.301 1.00 0.00 C ATOM 124 SG CYS A 7 -0.535 -5.696 -1.127 1.00 -1.00 S ATOM 0 H CYS A 7 -3.557 -3.099 0.485 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.167 -3.485 -2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.317 -3.967 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.391 -5.351 0.351 1.00 0.00 H new ATOM 129 N ASN A 8 -3.311 -5.585 -3.041 1.00 0.00 N ATOM 130 CA ASN A 8 -4.169 -6.580 -3.690 1.00 0.00 C ATOM 131 C ASN A 8 -3.805 -7.999 -3.309 1.00 0.00 C ATOM 132 O ASN A 8 -4.661 -8.857 -3.461 1.00 0.00 O ATOM 133 CB ASN A 8 -4.146 -6.408 -5.236 1.00 0.00 C ATOM 134 CG ASN A 8 -5.399 -5.719 -5.723 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.811 -4.743 -5.119 1.00 0.00 O ATOM 136 ND2 ASN A 8 -6.032 -6.196 -6.818 1.00 0.00 N ATOM 0 H ASN A 8 -2.411 -5.436 -3.497 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.182 -6.402 -3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.271 -5.828 -5.528 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.055 -7.384 -5.713 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.877 -5.738 -7.159 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.665 -7.014 -7.303 1.00 0.00 H new ATOM 143 N LYS A 9 -2.582 -8.286 -2.814 1.00 0.00 N ATOM 144 CA LYS A 9 -2.258 -9.646 -2.389 1.00 0.00 C ATOM 145 C LYS A 9 -2.897 -9.890 -1.040 1.00 0.00 C ATOM 146 O LYS A 9 -3.789 -10.719 -0.958 1.00 0.00 O ATOM 147 CB LYS A 9 -0.723 -9.883 -2.288 1.00 0.00 C ATOM 148 CG LYS A 9 -0.061 -10.375 -3.602 1.00 0.00 C ATOM 149 CD LYS A 9 -0.411 -9.506 -4.841 1.00 0.00 C ATOM 150 CE LYS A 9 0.634 -9.655 -5.978 1.00 0.00 C ATOM 151 NZ LYS A 9 0.871 -11.050 -6.411 1.00 1.00 N ATOM 0 H LYS A 9 -1.828 -7.608 -2.704 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.642 -10.339 -3.137 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.244 -8.953 -1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.532 -10.615 -1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.021 -10.386 -3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.370 -11.403 -3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.395 -9.790 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.473 -8.460 -4.542 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.304 -9.072 -6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.579 -9.225 -5.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.580 -11.062 -7.171 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 1.217 -11.609 -5.606 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -0.018 -11.461 -6.761 1.00 1.00 H new ATOM 165 N CYS A 10 -2.440 -9.181 0.018 1.00 0.00 N ATOM 166 CA CYS A 10 -2.941 -9.438 1.368 1.00 0.00 C ATOM 167 C CYS A 10 -4.149 -8.607 1.733 1.00 0.00 C ATOM 168 O CYS A 10 -4.670 -8.826 2.815 1.00 0.00 O ATOM 169 CB CYS A 10 -1.821 -9.165 2.400 1.00 0.00 C ATOM 170 SG CYS A 10 -1.529 -7.369 2.409 1.00 -1.00 S ATOM 0 H CYS A 10 -1.739 -8.443 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.250 -10.483 1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.116 -9.512 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.911 -9.702 2.132 1.00 0.00 H new ATOM 175 N CYS A 11 -4.619 -7.664 0.886 1.00 0.00 N ATOM 176 CA CYS A 11 -5.830 -6.922 1.222 1.00 0.00 C ATOM 177 C CYS A 11 -5.699 -6.141 2.513 1.00 0.00 C ATOM 178 O CYS A 11 -6.641 -6.125 3.291 1.00 0.00 O ATOM 179 CB CYS A 11 -7.064 -7.861 1.236 1.00 0.00 C ATOM 180 SG CYS A 11 -7.052 -8.892 -0.268 1.00 0.00 S ATOM 0 H CYS A 11 -4.188 -7.412 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.980 -6.179 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.045 -8.493 2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.982 -7.274 1.282 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.084 -9.683 -0.260 1.00 0.00 H new ATOM 186 N LEU A 12 -4.536 -5.485 2.731 1.00 0.00 N ATOM 187 CA LEU A 12 -4.314 -4.670 3.922 1.00 0.00 C ATOM 188 C LEU A 12 -4.079 -3.245 3.484 1.00 0.00 C ATOM 189 O LEU A 12 -3.489 -3.048 2.432 1.00 0.00 O ATOM 190 CB LEU A 12 -3.016 -5.143 4.625 1.00 0.00 C ATOM 191 CG LEU A 12 -2.842 -4.537 6.049 1.00 0.00 C ATOM 192 CD1 LEU A 12 -3.530 -5.432 7.116 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.346 -4.290 6.355 1.00 0.00 C ATOM 0 H LEU A 12 -3.743 -5.512 2.090 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.173 -4.753 4.588 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.024 -6.231 4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.157 -4.870 4.012 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.339 -3.567 6.085 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.396 -4.990 8.103 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.594 -5.509 6.895 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.083 -6.426 7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.244 -3.866 7.354 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.804 -5.234 6.304 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.935 -3.595 5.623 1.00 0.00 H new ATOM 205 N ASN A 13 -4.510 -2.244 4.282 1.00 0.00 N ATOM 206 CA ASN A 13 -4.232 -0.859 3.923 1.00 0.00 C ATOM 207 C ASN A 13 -2.763 -0.540 4.074 1.00 0.00 C ATOM 208 O ASN A 13 -2.096 -1.213 4.843 1.00 0.00 O ATOM 209 CB ASN A 13 -5.144 0.067 4.766 1.00 0.00 C ATOM 210 CG ASN A 13 -5.243 1.482 4.256 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.380 1.939 3.524 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.315 2.211 4.633 1.00 0.00 N ATOM 0 H ASN A 13 -5.033 -2.373 5.148 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.460 -0.692 2.870 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.145 -0.364 4.801 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.771 0.089 5.790 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.420 3.171 4.305 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.020 1.802 5.246 1.00 0.00 H new ATOM 219 N ASN A 14 -2.257 0.474 3.329 1.00 0.00 N ATOM 220 CA ASN A 14 -0.827 0.790 3.320 1.00 0.00 C ATOM 221 C ASN A 14 -0.677 2.286 3.188 1.00 0.00 C ATOM 222 O ASN A 14 -1.613 2.880 2.685 1.00 0.00 O ATOM 223 CB ASN A 14 -0.212 0.136 2.061 1.00 0.00 C ATOM 224 CG ASN A 14 -0.794 -1.246 1.893 1.00 0.00 C ATOM 225 OD1 ASN A 14 -1.586 -1.431 0.982 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.435 -2.211 2.763 1.00 0.00 N ATOM 0 H ASN A 14 -2.824 1.078 2.733 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.341 0.433 4.228 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.422 0.743 1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.872 0.079 2.157 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.830 -3.148 2.677 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.231 -2.005 3.507 1.00 0.00 H new ATOM 233 N PHE A 15 0.448 2.916 3.599 1.00 0.00 N ATOM 234 CA PHE A 15 0.549 4.366 3.443 1.00 0.00 C ATOM 235 C PHE A 15 1.029 4.733 2.060 1.00 0.00 C ATOM 236 O PHE A 15 1.583 3.894 1.369 1.00 0.00 O ATOM 237 CB PHE A 15 1.513 5.023 4.468 1.00 0.00 C ATOM 238 CG PHE A 15 0.905 5.104 5.874 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.214 5.910 6.099 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.467 4.399 6.942 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.803 5.964 7.366 1.00 0.00 C ATOM 242 CE2 PHE A 15 0.900 4.476 8.214 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.251 5.241 8.422 1.00 0.00 C ATOM 0 H PHE A 15 1.257 2.460 4.021 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.459 4.743 3.616 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.440 4.452 4.509 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.771 6.026 4.128 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.626 6.495 5.290 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.345 3.791 6.781 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.685 6.566 7.526 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.351 3.944 9.039 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.711 5.272 9.398 1.00 0.00 H new ATOM 253 N ARG A 16 0.820 6.010 1.660 1.00 0.00 N ATOM 254 CA ARG A 16 1.330 6.474 0.374 1.00 0.00 C ATOM 255 C ARG A 16 2.829 6.372 0.352 1.00 0.00 C ATOM 256 O ARG A 16 3.378 5.776 -0.559 1.00 0.00 O ATOM 257 CB ARG A 16 0.942 7.956 0.125 1.00 0.00 C ATOM 258 CG ARG A 16 1.670 8.600 -1.085 1.00 0.00 C ATOM 259 CD ARG A 16 1.382 7.884 -2.428 1.00 0.00 C ATOM 260 NE ARG A 16 2.028 8.596 -3.531 1.00 0.00 N ATOM 261 CZ ARG A 16 1.849 8.286 -4.796 1.00 1.00 C ATOM 262 NH1 ARG A 16 1.066 7.311 -5.195 1.00 0.00 N ATOM 263 NH2 ARG A 16 2.489 8.983 -5.703 1.00 0.00 N ATOM 0 H ARG A 16 0.314 6.711 2.202 1.00 0.00 H new ATOM 0 HA ARG A 16 0.892 5.848 -0.403 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.134 8.018 -0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.164 8.535 1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.369 9.644 -1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.744 8.591 -0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.746 6.857 -2.386 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.307 7.834 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 16 2.649 9.373 -3.307 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.560 6.751 -4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.964 7.114 -6.191 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.107 9.744 -5.420 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.369 8.765 -6.692 1.00 0.00 H new ATOM 277 N LYS A 17 3.481 6.977 1.368 1.00 0.00 N ATOM 278 CA LYS A 17 4.936 7.024 1.391 1.00 0.00 C ATOM 279 C LYS A 17 5.484 5.646 1.135 1.00 0.00 C ATOM 280 O LYS A 17 6.485 5.521 0.449 1.00 0.00 O ATOM 281 CB LYS A 17 5.527 7.535 2.735 1.00 0.00 C ATOM 282 CG LYS A 17 4.989 8.934 3.157 1.00 0.00 C ATOM 283 CD LYS A 17 3.783 8.882 4.144 1.00 0.00 C ATOM 284 CE LYS A 17 4.081 9.510 5.529 1.00 0.00 C ATOM 285 NZ LYS A 17 5.094 8.761 6.308 1.00 1.00 N ATOM 0 H LYS A 17 3.024 7.427 2.161 1.00 0.00 H new ATOM 0 HA LYS A 17 5.228 7.732 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.299 6.815 3.521 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.613 7.582 2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.799 9.498 3.619 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.689 9.481 2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.936 9.400 3.695 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.484 7.843 4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.426 10.534 5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.156 9.561 6.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.247 9.232 7.222 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 4.759 7.790 6.471 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 5.989 8.734 5.778 1.00 1.00 H new ATOM 299 N ARG A 18 4.820 4.604 1.678 1.00 0.00 N ATOM 300 CA ARG A 18 5.298 3.252 1.444 1.00 0.00 C ATOM 301 C ARG A 18 4.924 2.857 0.037 1.00 0.00 C ATOM 302 O ARG A 18 3.745 2.703 -0.230 1.00 0.00 O ATOM 303 CB ARG A 18 4.706 2.268 2.488 1.00 0.00 C ATOM 304 CG ARG A 18 5.094 2.620 3.952 1.00 0.00 C ATOM 305 CD ARG A 18 6.602 2.542 4.336 1.00 0.00 C ATOM 306 NE ARG A 18 6.923 1.303 5.041 1.00 0.00 N ATOM 307 CZ ARG A 18 7.276 0.175 4.467 1.00 1.00 C ATOM 308 NH1 ARG A 18 7.396 0.016 3.169 1.00 0.00 N ATOM 309 NH2 ARG A 18 7.532 -0.856 5.236 1.00 0.00 N ATOM 0 H ARG A 18 3.984 4.679 2.258 1.00 0.00 H new ATOM 0 HA ARG A 18 6.382 3.213 1.556 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.620 2.264 2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.049 1.258 2.261 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.747 3.633 4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.543 1.953 4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.210 2.614 3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.861 3.394 4.964 1.00 0.00 H new ATOM 0 HE ARG A 18 6.869 1.315 6.059 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.211 0.797 2.540 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.675 -0.889 2.790 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.455 -0.768 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.808 -1.746 4.821 1.00 0.00 H new ATOM 323 N LEU A 19 5.914 2.684 -0.869 1.00 0.00 N ATOM 324 CA LEU A 19 5.630 2.098 -2.177 1.00 0.00 C ATOM 325 C LEU A 19 5.326 0.626 -2.011 1.00 0.00 C ATOM 326 O LEU A 19 4.534 0.115 -2.786 1.00 0.00 O ATOM 327 CB LEU A 19 6.855 2.242 -3.127 1.00 0.00 C ATOM 328 CG LEU A 19 6.912 3.608 -3.867 1.00 0.00 C ATOM 329 CD1 LEU A 19 6.775 4.825 -2.914 1.00 0.00 C ATOM 330 CD2 LEU A 19 8.236 3.717 -4.668 1.00 0.00 C ATOM 0 H LEU A 19 6.890 2.938 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 19 4.777 2.622 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.770 2.113 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.829 1.440 -3.864 1.00 0.00 H new ATOM 0 HG LEU A 19 6.056 3.636 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.823 5.747 -3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.819 4.773 -2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.587 4.811 -2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.271 4.676 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.082 3.642 -3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.287 2.909 -5.398 1.00 0.00 H new ATOM 342 N LYS A 20 5.947 -0.057 -1.020 1.00 0.00 N ATOM 343 CA LYS A 20 5.730 -1.493 -0.848 1.00 0.00 C ATOM 344 C LYS A 20 4.755 -1.766 0.265 1.00 0.00 C ATOM 345 O LYS A 20 4.508 -0.884 1.071 1.00 0.00 O ATOM 346 CB LYS A 20 7.085 -2.175 -0.543 1.00 0.00 C ATOM 347 CG LYS A 20 7.925 -2.275 -1.843 1.00 0.00 C ATOM 348 CD LYS A 20 9.442 -2.329 -1.520 1.00 0.00 C ATOM 349 CE LYS A 20 10.235 -3.025 -2.655 1.00 0.00 C ATOM 350 NZ LYS A 20 10.264 -4.491 -2.449 1.00 1.00 N ATOM 0 H LYS A 20 6.587 0.362 -0.346 1.00 0.00 H new ATOM 0 HA LYS A 20 5.308 -1.897 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.629 -1.604 0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.917 -3.170 -0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.636 -3.166 -2.400 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.716 -1.418 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.821 -1.317 -1.376 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.598 -2.864 -0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.778 -2.797 -3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.253 -2.637 -2.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.800 -4.939 -3.219 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 10.721 -4.705 -1.540 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 9.292 -4.860 -2.443 1.00 1.00 H new ATOM 364 N CYS A 21 4.189 -2.991 0.305 1.00 0.00 N ATOM 365 CA CYS A 21 3.242 -3.321 1.361 1.00 0.00 C ATOM 366 C CYS A 21 4.018 -3.648 2.612 1.00 0.00 C ATOM 367 O CYS A 21 5.161 -4.060 2.479 1.00 0.00 O ATOM 368 CB CYS A 21 2.405 -4.539 0.907 1.00 0.00 C ATOM 369 SG CYS A 21 1.265 -5.001 2.232 1.00 -1.00 S ATOM 0 H CYS A 21 4.371 -3.739 -0.365 1.00 0.00 H new ATOM 0 HA CYS A 21 2.572 -2.485 1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.850 -4.297 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.060 -5.376 0.666 1.00 0.00 H new ATOM 374 N PHE A 22 3.414 -3.479 3.814 1.00 0.00 N ATOM 375 CA PHE A 22 4.105 -3.816 5.060 1.00 0.00 C ATOM 376 C PHE A 22 3.538 -5.093 5.626 1.00 0.00 C ATOM 377 O PHE A 22 3.178 -5.142 6.790 1.00 0.00 O ATOM 378 CB PHE A 22 3.961 -2.605 6.015 1.00 0.00 C ATOM 379 CG PHE A 22 4.728 -2.738 7.344 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.096 -3.030 7.365 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.064 -2.538 8.560 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.802 -3.053 8.569 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.766 -2.561 9.765 1.00 0.00 C ATOM 384 CZ PHE A 22 6.142 -2.807 9.772 1.00 0.00 C ATOM 0 H PHE A 22 2.468 -3.118 3.936 1.00 0.00 H new ATOM 0 HA PHE A 22 5.167 -4.002 4.901 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.308 -1.710 5.499 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.904 -2.457 6.235 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.612 -3.240 6.440 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.998 -2.364 8.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.862 -3.262 8.569 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.245 -2.388 10.695 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.690 -2.806 10.703 1.00 0.00 H new ATOM 394 N ARG A 23 3.482 -6.137 4.769 1.00 0.00 N ATOM 395 CA ARG A 23 2.968 -7.442 5.178 1.00 0.00 C ATOM 396 C ARG A 23 3.446 -8.484 4.183 1.00 0.00 C ATOM 397 O ARG A 23 4.109 -9.409 4.614 1.00 0.00 O ATOM 398 CB ARG A 23 1.426 -7.378 5.325 1.00 0.00 C ATOM 399 CG ARG A 23 0.818 -8.605 6.054 1.00 0.00 C ATOM 400 CD ARG A 23 -0.677 -8.354 6.394 1.00 0.00 C ATOM 401 NE ARG A 23 -0.827 -7.800 7.744 1.00 0.00 N ATOM 402 CZ ARG A 23 -0.966 -8.523 8.834 1.00 1.00 C ATOM 403 NH1 ARG A 23 -0.885 -9.831 8.863 1.00 0.00 N ATOM 404 NH2 ARG A 23 -1.198 -7.902 9.967 1.00 0.00 N ATOM 0 H ARG A 23 3.787 -6.091 3.797 1.00 0.00 H new ATOM 0 HA ARG A 23 3.350 -7.731 6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.159 -6.473 5.871 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.978 -7.296 4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.910 -9.491 5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.376 -8.804 6.969 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.108 -7.667 5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.232 -9.289 6.318 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.823 -6.785 7.844 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.704 -10.350 8.004 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.003 -10.330 9.745 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.266 -6.884 9.986 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.310 -8.437 10.828 1.00 0.00 H new ATOM 418 N CYS A 24 3.145 -8.339 2.863 1.00 0.00 N ATOM 419 CA CYS A 24 3.696 -9.236 1.843 1.00 0.00 C ATOM 420 C CYS A 24 4.765 -8.587 0.979 1.00 0.00 C ATOM 421 O CYS A 24 5.260 -9.253 0.086 1.00 0.00 O ATOM 422 CB CYS A 24 2.537 -9.763 0.958 1.00 0.00 C ATOM 423 SG CYS A 24 1.661 -8.383 0.143 1.00 -1.00 S ATOM 0 H CYS A 24 2.529 -7.613 2.497 1.00 0.00 H new ATOM 0 HA CYS A 24 4.189 -10.057 2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.931 -10.445 0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.837 -10.333 1.569 1.00 0.00 H new ATOM 428 N GLY A 25 5.160 -7.311 1.197 1.00 0.00 N ATOM 429 CA GLY A 25 6.215 -6.712 0.383 1.00 0.00 C ATOM 430 C GLY A 25 5.885 -6.568 -1.082 1.00 0.00 C ATOM 431 O GLY A 25 6.789 -6.218 -1.823 1.00 0.00 O ATOM 0 H GLY A 25 4.769 -6.699 1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.449 -5.727 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.116 -7.318 0.479 1.00 0.00 H new ATOM 435 N ALA A 26 4.634 -6.821 -1.529 1.00 0.00 N ATOM 436 CA ALA A 26 4.336 -6.717 -2.949 1.00 0.00 C ATOM 437 C ALA A 26 3.955 -5.291 -3.254 1.00 0.00 C ATOM 438 O ALA A 26 3.130 -4.746 -2.539 1.00 0.00 O ATOM 439 CB ALA A 26 3.167 -7.645 -3.349 1.00 0.00 C ATOM 0 H ALA A 26 3.847 -7.089 -0.938 1.00 0.00 H new ATOM 0 HA ALA A 26 5.218 -7.018 -3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.970 -7.543 -4.416 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.430 -8.679 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.275 -7.369 -2.787 1.00 0.00 H new ATOM 445 N ASP A 27 4.550 -4.669 -4.296 1.00 0.00 N ATOM 446 CA ASP A 27 4.197 -3.289 -4.606 1.00 0.00 C ATOM 447 C ASP A 27 2.775 -3.213 -5.104 1.00 0.00 C ATOM 448 O ASP A 27 2.309 -4.181 -5.682 1.00 0.00 O ATOM 449 CB ASP A 27 5.172 -2.710 -5.662 1.00 0.00 C ATOM 450 CG ASP A 27 5.087 -1.210 -5.729 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.080 -0.686 -6.269 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.039 -0.544 -5.243 1.00 -0.50 O ATOM 0 H ASP A 27 5.249 -5.090 -4.908 1.00 0.00 H new ATOM 0 HA ASP A 27 4.278 -2.694 -3.696 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.192 -3.007 -5.418 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.943 -3.132 -6.640 1.00 0.00 H new ATOM 457 N LYS A 28 2.082 -2.068 -4.905 1.00 0.00 N ATOM 458 CA LYS A 28 0.743 -1.928 -5.470 1.00 0.00 C ATOM 459 C LYS A 28 0.738 -2.164 -6.964 1.00 0.00 C ATOM 460 O LYS A 28 -0.310 -2.543 -7.466 1.00 0.00 O ATOM 461 CB LYS A 28 0.104 -0.531 -5.226 1.00 0.00 C ATOM 462 CG LYS A 28 1.008 0.650 -5.679 1.00 0.00 C ATOM 463 CD LYS A 28 0.242 1.813 -6.364 1.00 0.00 C ATOM 464 CE LYS A 28 -0.676 2.595 -5.393 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.302 3.748 -6.076 1.00 1.00 N ATOM 0 H LYS A 28 2.420 -1.263 -4.377 1.00 0.00 H new ATOM 0 HA LYS A 28 0.154 -2.684 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.846 -0.476 -5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.118 -0.422 -4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.538 1.041 -4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.762 0.271 -6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.961 2.502 -6.807 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.360 1.412 -7.179 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.450 1.933 -5.004 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.096 2.944 -4.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.913 4.258 -5.407 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.561 4.389 -6.426 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.873 3.409 -6.877 1.00 1.00 H new ATOM 479 N PHE A 29 1.868 -1.945 -7.680 1.00 0.00 N ATOM 480 CA PHE A 29 1.878 -2.062 -9.133 1.00 0.00 C ATOM 481 C PHE A 29 2.794 -3.207 -9.505 1.00 0.00 C ATOM 482 O PHE A 29 3.514 -3.116 -10.487 1.00 0.00 O ATOM 483 CB PHE A 29 2.330 -0.684 -9.698 1.00 0.00 C ATOM 484 CG PHE A 29 1.446 -0.192 -10.852 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.229 -1.000 -11.971 1.00 0.00 C ATOM 486 CD2 PHE A 29 0.849 1.073 -10.797 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.414 -0.558 -13.015 1.00 0.00 C ATOM 488 CE2 PHE A 29 0.042 1.521 -11.846 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.180 0.703 -12.955 1.00 0.00 C ATOM 0 H PHE A 29 2.766 -1.690 -7.269 1.00 0.00 H new ATOM 0 HA PHE A 29 0.901 -2.291 -9.559 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.316 0.054 -8.896 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.361 -0.759 -10.044 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.695 -1.973 -12.029 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.013 1.707 -9.938 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.243 -1.194 -13.871 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.410 2.501 -11.799 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.809 1.045 -13.764 1.00 0.00 H new ATOM 499 N ASP A 30 2.775 -4.306 -8.717 1.00 0.00 N ATOM 500 CA ASP A 30 3.646 -5.438 -9.015 1.00 0.00 C ATOM 501 C ASP A 30 3.011 -6.267 -10.133 1.00 0.00 C ATOM 502 O ASP A 30 1.804 -6.191 -10.356 1.00 0.00 O ATOM 503 CB ASP A 30 3.833 -6.316 -7.753 1.00 0.00 C ATOM 504 CG ASP A 30 4.703 -7.518 -8.004 1.00 0.00 C ATOM 505 OD1 ASP A 30 5.839 -7.336 -8.521 1.00 -0.50 O ATOM 506 OD2 ASP A 30 4.254 -8.654 -7.690 1.00 -0.50 O ATOM 0 H ASP A 30 2.181 -4.422 -7.896 1.00 0.00 H new ATOM 0 HA ASP A 30 4.623 -5.073 -9.331 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.274 -5.714 -6.959 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.857 -6.647 -7.398 1.00 0.00 H new HETATM 511 N NH2 A 31 3.803 -7.080 -10.866 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 2.376 1.266 8.003 1.00 0.00 C HETATM 516 C2 AQN A 32 1.114 1.253 8.606 1.00 0.00 C HETATM 517 C3 AQN A 32 -0.137 1.364 7.763 1.00 0.00 C HETATM 518 O3 AQN A 32 -0.036 1.526 6.558 1.00 0.00 O HETATM 519 C4 AQN A 32 -1.503 1.285 8.406 1.00 0.00 C HETATM 520 C5 AQN A 32 -2.660 1.390 7.629 1.00 0.00 C HETATM 521 C6 AQN A 32 -3.915 1.336 8.239 1.00 0.00 C HETATM 522 C7 AQN A 32 -4.020 1.101 9.611 1.00 0.00 C HETATM 523 C8 AQN A 32 -2.867 0.992 10.388 1.00 0.00 C HETATM 524 C9 AQN A 32 -1.611 1.110 9.789 1.00 0.00 C HETATM 525 C10 AQN A 32 -0.362 1.054 10.637 1.00 0.00 C HETATM 526 O10 AQN A 32 -0.460 0.935 11.848 1.00 0.00 O HETATM 527 C11 AQN A 32 1.002 1.137 9.993 1.00 0.00 C HETATM 528 C12 AQN A 32 2.157 1.106 10.779 1.00 0.00 C HETATM 529 C13 AQN A 32 3.416 1.154 10.180 1.00 0.00 C HETATM 530 C14 AQN A 32 3.531 1.224 8.789 1.00 0.00 C HETATM 531 S15 AQN A 32 5.133 1.239 8.019 1.00 0.00 S HETATM 532 OS1 AQN A 32 5.260 0.058 7.189 1.00 0.00 O HETATM 533 OS2 AQN A 32 5.026 2.434 7.120 1.00 -1.00 O HETATM 534 OS3 AQN A 32 6.139 1.519 9.028 1.00 0.00 O HETATM 0 HOS3 AQN A 32 7.026 1.528 8.612 1.00 0.00 H new HETATM 0 H8 AQN A 32 -2.946 0.815 11.461 1.00 0.00 H new HETATM 0 H7 AQN A 32 -5.002 1.003 10.074 1.00 0.00 H new HETATM 0 H6 AQN A 32 -4.816 1.478 7.642 1.00 0.00 H new HETATM 0 H5 AQN A 32 -2.583 1.514 6.549 1.00 0.00 H new HETATM 0 H13 AQN A 32 4.313 1.137 10.799 1.00 0.00 H new HETATM 0 H12 AQN A 32 2.074 1.044 11.864 1.00 0.00 H new HETATM 0 H1 AQN A 32 2.459 1.309 6.917 1.00 0.00 H new HETATM 542 ZN ZN A 33 0.191 -6.673 0.918 1.00 2.00 ZN