USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=4 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+ 173:sc= 0 (180deg=-0.0283) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.349 USER MOD Single : A 13 ASN : amide:sc= -0.0916 K(o=-0.092,f=-2.1) USER MOD Single : A 14 ASN : amide:sc= 0.262 K(o=0.26,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+ 167:sc=-0.000253 (180deg=-0.0672) USER MOD Single : A 32 AQN OS3 : rot 79:sc= 0.0078 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 0.190 10.641 5.059 1.00 0.00 C HETATM 2 O ACE A 0 0.685 9.791 4.305 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.087 11.565 5.848 1.00 0.00 C HETATM 0 H1 ACE A 0 0.876 12.599 5.574 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.904 11.427 6.914 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.130 11.337 5.626 1.00 0.00 H new ATOM 7 N LYS A 1 -1.128 10.828 5.251 1.00 0.00 N ATOM 8 CA LYS A 1 -2.097 9.998 4.544 1.00 0.00 C ATOM 9 C LYS A 1 -2.349 10.627 3.196 1.00 0.00 C ATOM 10 O LYS A 1 -3.309 11.372 3.067 1.00 0.00 O ATOM 11 CB LYS A 1 -3.403 9.907 5.377 1.00 0.00 C ATOM 12 CG LYS A 1 -4.450 8.951 4.737 1.00 0.00 C ATOM 13 CD LYS A 1 -5.820 9.652 4.547 1.00 0.00 C ATOM 14 CE LYS A 1 -6.906 8.655 4.071 1.00 0.00 C ATOM 15 NZ LYS A 1 -8.187 9.351 3.824 1.00 1.00 N ATOM 0 H LYS A 1 -1.531 11.528 5.874 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.721 8.985 4.404 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.166 9.560 6.383 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.837 10.902 5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.083 8.601 3.772 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.575 8.072 5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.130 10.108 5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.720 10.458 3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.575 8.158 3.159 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.048 7.879 4.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.900 8.664 3.506 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 -8.511 9.804 4.702 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 -8.053 10.075 3.090 1.00 1.00 H new ATOM 29 N PHE A 2 -1.508 10.335 2.177 1.00 0.00 N ATOM 30 CA PHE A 2 -1.752 10.882 0.843 1.00 0.00 C ATOM 31 C PHE A 2 -2.607 9.904 0.071 1.00 0.00 C ATOM 32 O PHE A 2 -2.177 9.423 -0.963 1.00 0.00 O ATOM 33 CB PHE A 2 -0.423 11.173 0.098 1.00 0.00 C ATOM 34 CG PHE A 2 0.386 12.263 0.806 1.00 0.00 C ATOM 35 CD1 PHE A 2 0.199 13.603 0.462 1.00 0.00 C ATOM 36 CD2 PHE A 2 1.326 11.935 1.789 1.00 0.00 C ATOM 37 CE1 PHE A 2 0.986 14.600 1.047 1.00 0.00 C ATOM 38 CE2 PHE A 2 2.096 12.931 2.392 1.00 0.00 C ATOM 39 CZ PHE A 2 1.940 14.263 2.007 1.00 0.00 C ATOM 0 H PHE A 2 -0.682 9.742 2.257 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.275 11.834 0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.169 10.260 0.037 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.638 11.483 -0.925 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.558 13.871 -0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.457 10.904 2.083 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.855 15.632 0.755 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.813 12.671 3.157 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.556 15.031 2.451 1.00 0.00 H new ATOM 49 N GLU A 3 -3.829 9.611 0.569 1.00 0.00 N ATOM 50 CA GLU A 3 -4.727 8.693 -0.124 1.00 0.00 C ATOM 51 C GLU A 3 -4.141 7.301 -0.182 1.00 0.00 C ATOM 52 O GLU A 3 -3.702 6.860 -1.231 1.00 0.00 O ATOM 53 CB GLU A 3 -5.159 9.278 -1.494 1.00 0.00 C ATOM 54 CG GLU A 3 -6.322 8.472 -2.127 1.00 0.00 C ATOM 55 CD GLU A 3 -6.978 9.312 -3.189 1.00 0.00 C ATOM 56 OE1 GLU A 3 -7.748 10.239 -2.813 1.00 -0.50 O ATOM 57 OE2 GLU A 3 -6.733 9.058 -4.400 1.00 -0.50 O ATOM 0 H GLU A 3 -4.202 9.997 1.437 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.650 8.584 0.445 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.465 10.316 -1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.306 9.279 -2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.946 7.545 -2.559 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.049 8.196 -1.363 1.00 0.00 H new ATOM 64 N ASP A 4 -4.163 6.609 0.980 1.00 0.00 N ATOM 65 CA ASP A 4 -3.713 5.219 1.066 1.00 0.00 C ATOM 66 C ASP A 4 -4.355 4.337 0.017 1.00 0.00 C ATOM 67 O ASP A 4 -5.323 4.772 -0.588 1.00 0.00 O ATOM 68 CB ASP A 4 -4.035 4.706 2.499 1.00 0.00 C ATOM 69 CG ASP A 4 -5.481 4.912 2.881 1.00 0.00 C ATOM 70 OD1 ASP A 4 -6.361 4.861 1.981 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -5.759 5.137 4.090 1.00 -0.50 O ATOM 0 H ASP A 4 -4.489 6.998 1.865 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.641 5.177 0.873 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.794 3.645 2.563 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.397 5.221 3.217 1.00 0.00 H new ATOM 76 N TRP A 5 -3.832 3.105 -0.209 1.00 0.00 N ATOM 77 CA TRP A 5 -4.378 2.223 -1.243 1.00 0.00 C ATOM 78 C TRP A 5 -4.611 0.838 -0.703 1.00 0.00 C ATOM 79 O TRP A 5 -4.007 0.505 0.302 1.00 0.00 O ATOM 80 CB TRP A 5 -3.429 2.101 -2.454 1.00 0.00 C ATOM 81 CG TRP A 5 -2.004 1.834 -2.049 1.00 0.00 C ATOM 82 CD1 TRP A 5 -1.084 2.787 -1.850 1.00 0.00 C ATOM 83 CD2 TRP A 5 -1.316 0.511 -1.821 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.061 2.238 -1.540 1.00 0.00 N ATOM 85 CE2 TRP A 5 -0.018 0.892 -1.542 1.00 0.00 C ATOM 86 CE3 TRP A 5 -1.689 -0.833 -1.858 1.00 0.00 C ATOM 87 CZ2 TRP A 5 0.998 -0.040 -1.333 1.00 0.00 C ATOM 88 CZ3 TRP A 5 -0.671 -1.777 -1.690 1.00 0.00 C ATOM 89 CH2 TRP A 5 0.654 -1.389 -1.460 1.00 0.00 C ATOM 0 H TRP A 5 -3.045 2.714 0.308 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.319 2.672 -1.560 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.775 1.296 -3.102 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -3.471 3.021 -3.037 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.262 3.849 -1.933 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.909 2.762 -1.324 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.716 -1.130 -2.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.004 0.266 -1.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.913 -2.829 -1.739 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.423 -2.143 -1.379 1.00 0.00 H new ATOM 100 N LEU A 6 -5.486 0.047 -1.371 1.00 0.00 N ATOM 101 CA LEU A 6 -5.915 -1.229 -0.811 1.00 0.00 C ATOM 102 C LEU A 6 -5.202 -2.339 -1.547 1.00 0.00 C ATOM 103 O LEU A 6 -5.273 -2.369 -2.766 1.00 0.00 O ATOM 104 CB LEU A 6 -7.468 -1.276 -0.881 1.00 0.00 C ATOM 105 CG LEU A 6 -8.158 -1.981 0.327 1.00 0.00 C ATOM 106 CD1 LEU A 6 -9.280 -1.087 0.922 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.758 -3.338 -0.102 1.00 0.00 C ATOM 0 H LEU A 6 -5.893 0.275 -2.278 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.649 -1.355 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.845 -0.256 -0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.761 -1.788 -1.798 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.397 -2.151 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.746 -1.600 1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.852 -0.145 1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.031 -0.888 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.234 -3.813 0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.499 -3.177 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.965 -3.983 -0.480 1.00 0.00 H new ATOM 119 N CYS A 7 -4.487 -3.240 -0.832 1.00 0.00 N ATOM 120 CA CYS A 7 -3.642 -4.215 -1.516 1.00 0.00 C ATOM 121 C CYS A 7 -4.471 -5.204 -2.289 1.00 0.00 C ATOM 122 O CYS A 7 -5.630 -5.379 -1.951 1.00 0.00 O ATOM 123 CB CYS A 7 -2.745 -4.914 -0.461 1.00 0.00 C ATOM 124 SG CYS A 7 -1.576 -6.139 -1.098 1.00 -1.00 S ATOM 0 H CYS A 7 -4.484 -3.303 0.186 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.009 -3.709 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.183 -4.148 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.391 -5.403 0.269 1.00 0.00 H new ATOM 129 N ASN A 8 -3.874 -5.844 -3.326 1.00 0.00 N ATOM 130 CA ASN A 8 -4.593 -6.837 -4.119 1.00 0.00 C ATOM 131 C ASN A 8 -4.063 -8.212 -3.763 1.00 0.00 C ATOM 132 O ASN A 8 -3.851 -9.042 -4.633 1.00 0.00 O ATOM 133 CB ASN A 8 -4.444 -6.468 -5.622 1.00 0.00 C ATOM 134 CG ASN A 8 -5.780 -6.503 -6.320 1.00 0.00 C ATOM 135 OD1 ASN A 8 -6.053 -7.445 -7.046 1.00 0.00 O ATOM 136 ND2 ASN A 8 -6.634 -5.479 -6.106 1.00 0.00 N ATOM 0 H ASN A 8 -2.910 -5.684 -3.619 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.662 -6.849 -3.904 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.007 -5.474 -5.715 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.758 -7.164 -6.105 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.548 -5.474 -6.559 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.365 -4.711 -5.491 1.00 0.00 H new ATOM 143 N LYS A 9 -3.850 -8.447 -2.451 1.00 0.00 N ATOM 144 CA LYS A 9 -3.287 -9.711 -1.978 1.00 0.00 C ATOM 145 C LYS A 9 -3.862 -9.984 -0.603 1.00 0.00 C ATOM 146 O LYS A 9 -4.562 -10.970 -0.442 1.00 0.00 O ATOM 147 CB LYS A 9 -1.736 -9.598 -1.920 1.00 0.00 C ATOM 148 CG LYS A 9 -0.958 -10.800 -2.513 1.00 0.00 C ATOM 149 CD LYS A 9 -1.076 -10.900 -4.058 1.00 0.00 C ATOM 150 CE LYS A 9 0.098 -11.705 -4.669 1.00 0.00 C ATOM 151 NZ LYS A 9 0.258 -13.052 -4.074 1.00 1.00 N ATOM 0 H LYS A 9 -4.061 -7.777 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.538 -10.531 -2.651 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.435 -8.695 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.437 -9.471 -0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.094 -10.715 -2.240 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.330 -11.722 -2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.020 -11.376 -4.321 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.094 -9.898 -4.488 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.060 -11.806 -5.743 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.023 -11.144 -4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.979 -13.582 -4.603 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 0.555 -12.960 -3.081 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -0.648 -13.561 -4.119 1.00 1.00 H new ATOM 165 N CYS A 10 -3.575 -9.101 0.385 1.00 0.00 N ATOM 166 CA CYS A 10 -4.093 -9.260 1.740 1.00 0.00 C ATOM 167 C CYS A 10 -5.191 -8.274 2.078 1.00 0.00 C ATOM 168 O CYS A 10 -5.676 -8.320 3.197 1.00 0.00 O ATOM 169 CB CYS A 10 -2.910 -9.063 2.715 1.00 0.00 C ATOM 170 SG CYS A 10 -2.397 -7.324 2.676 1.00 -1.00 S ATOM 0 H CYS A 10 -2.988 -8.277 0.256 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.535 -10.253 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.204 -9.346 3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.078 -9.708 2.432 1.00 0.00 H new ATOM 175 N CYS A 11 -5.603 -7.384 1.150 1.00 0.00 N ATOM 176 CA CYS A 11 -6.741 -6.513 1.401 1.00 0.00 C ATOM 177 C CYS A 11 -6.542 -5.557 2.558 1.00 0.00 C ATOM 178 O CYS A 11 -7.529 -5.207 3.185 1.00 0.00 O ATOM 179 CB CYS A 11 -7.992 -7.417 1.552 1.00 0.00 C ATOM 180 SG CYS A 11 -9.523 -6.565 1.060 1.00 0.00 S ATOM 0 H CYS A 11 -5.164 -7.260 0.238 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.872 -5.838 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.866 -8.313 0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.078 -7.745 2.588 1.00 0.00 H new ATOM 0 HG CYS A 11 -10.533 -7.370 1.206 1.00 0.00 H new ATOM 186 N LEU A 12 -5.288 -5.120 2.836 1.00 0.00 N ATOM 187 CA LEU A 12 -5.033 -4.146 3.898 1.00 0.00 C ATOM 188 C LEU A 12 -4.905 -2.787 3.256 1.00 0.00 C ATOM 189 O LEU A 12 -4.446 -2.733 2.125 1.00 0.00 O ATOM 190 CB LEU A 12 -3.691 -4.471 4.621 1.00 0.00 C ATOM 191 CG LEU A 12 -3.344 -3.534 5.817 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.294 -3.724 7.034 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.886 -3.756 6.291 1.00 0.00 C ATOM 0 H LEU A 12 -4.453 -5.430 2.339 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.847 -4.174 4.623 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.730 -5.498 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.882 -4.421 3.893 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.470 -2.519 5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.001 -3.044 7.834 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.319 -3.509 6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.228 -4.752 7.390 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.670 -3.090 7.126 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.761 -4.791 6.610 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.200 -3.544 5.471 1.00 0.00 H new ATOM 205 N ASN A 13 -5.272 -1.691 3.962 1.00 0.00 N ATOM 206 CA ASN A 13 -5.067 -0.362 3.398 1.00 0.00 C ATOM 207 C ASN A 13 -3.670 0.084 3.775 1.00 0.00 C ATOM 208 O ASN A 13 -3.394 0.082 4.964 1.00 0.00 O ATOM 209 CB ASN A 13 -6.181 0.595 3.894 1.00 0.00 C ATOM 210 CG ASN A 13 -6.430 1.753 2.959 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.648 1.997 2.053 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.547 2.484 3.157 1.00 0.00 N ATOM 0 H ASN A 13 -5.696 -1.710 4.890 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.139 -0.363 2.310 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.106 0.032 4.019 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.908 0.982 4.876 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.760 3.268 2.540 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.179 2.253 3.924 1.00 0.00 H new ATOM 219 N ASN A 14 -2.790 0.441 2.805 1.00 0.00 N ATOM 220 CA ASN A 14 -1.396 0.767 3.113 1.00 0.00 C ATOM 221 C ASN A 14 -1.118 2.187 2.705 1.00 0.00 C ATOM 222 O ASN A 14 -1.708 2.627 1.730 1.00 0.00 O ATOM 223 CB ASN A 14 -0.420 -0.146 2.331 1.00 0.00 C ATOM 224 CG ASN A 14 -0.793 -1.572 2.643 1.00 0.00 C ATOM 225 OD1 ASN A 14 -0.239 -2.144 3.568 1.00 0.00 O ATOM 226 ND2 ASN A 14 -1.746 -2.170 1.901 1.00 0.00 N ATOM 0 H ASN A 14 -3.029 0.507 1.816 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.248 0.624 4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.491 0.044 1.260 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.611 0.054 2.623 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.024 -3.130 2.106 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.189 -1.663 1.135 1.00 0.00 H new ATOM 233 N PHE A 15 -0.240 2.923 3.421 1.00 0.00 N ATOM 234 CA PHE A 15 -0.064 4.326 3.079 1.00 0.00 C ATOM 235 C PHE A 15 0.395 4.491 1.656 1.00 0.00 C ATOM 236 O PHE A 15 0.939 3.562 1.082 1.00 0.00 O ATOM 237 CB PHE A 15 0.903 5.077 4.029 1.00 0.00 C ATOM 238 CG PHE A 15 0.267 5.302 5.407 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.882 6.091 5.519 1.00 0.00 C ATOM 240 CD2 PHE A 15 0.823 4.744 6.563 1.00 0.00 C ATOM 241 CE1 PHE A 15 -1.507 6.273 6.752 1.00 0.00 C ATOM 242 CE2 PHE A 15 0.216 4.947 7.804 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.960 5.692 7.899 1.00 0.00 C ATOM 0 H PHE A 15 0.325 2.580 4.198 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.049 4.777 3.198 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.824 4.505 4.140 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.175 6.037 3.590 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.291 6.566 4.639 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.725 4.154 6.495 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.410 6.861 6.820 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.659 4.525 8.694 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.446 5.819 8.855 1.00 0.00 H new ATOM 253 N ARG A 16 0.162 5.689 1.075 1.00 0.00 N ATOM 254 CA ARG A 16 0.594 5.909 -0.296 1.00 0.00 C ATOM 255 C ARG A 16 2.096 5.974 -0.333 1.00 0.00 C ATOM 256 O ARG A 16 2.691 5.353 -1.200 1.00 0.00 O ATOM 257 CB ARG A 16 -0.023 7.195 -0.897 1.00 0.00 C ATOM 258 CG ARG A 16 0.193 7.245 -2.437 1.00 0.00 C ATOM 259 CD ARG A 16 0.346 8.677 -3.022 1.00 0.00 C ATOM 260 NE ARG A 16 -0.897 9.333 -3.421 1.00 0.00 N ATOM 261 CZ ARG A 16 -0.916 10.485 -4.059 1.00 1.00 C ATOM 262 NH1 ARG A 16 0.166 11.181 -4.324 1.00 0.00 N ATOM 263 NH2 ARG A 16 -2.067 10.970 -4.462 1.00 0.00 N ATOM 0 H ARG A 16 -0.303 6.479 1.522 1.00 0.00 H new ATOM 0 HA ARG A 16 0.245 5.076 -0.907 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.089 7.231 -0.674 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.429 8.072 -0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.084 6.668 -2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.650 6.755 -2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.843 9.302 -2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.004 8.627 -3.890 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.784 8.882 -3.197 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.080 10.834 -4.032 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.092 12.068 -4.822 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.929 10.456 -4.280 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.100 11.861 -4.958 1.00 0.00 H new ATOM 277 N LYS A 17 2.717 6.718 0.606 1.00 0.00 N ATOM 278 CA LYS A 17 4.172 6.813 0.600 1.00 0.00 C ATOM 279 C LYS A 17 4.753 5.428 0.537 1.00 0.00 C ATOM 280 O LYS A 17 5.719 5.223 -0.178 1.00 0.00 O ATOM 281 CB LYS A 17 4.759 7.532 1.845 1.00 0.00 C ATOM 282 CG LYS A 17 4.335 9.028 1.892 1.00 0.00 C ATOM 283 CD LYS A 17 5.081 9.843 2.983 1.00 0.00 C ATOM 284 CE LYS A 17 6.610 9.934 2.733 1.00 0.00 C ATOM 285 NZ LYS A 17 7.187 11.129 3.389 1.00 1.00 N ATOM 0 H LYS A 17 2.247 7.239 1.346 1.00 0.00 H new ATOM 0 HA LYS A 17 4.438 7.410 -0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.421 7.028 2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.847 7.461 1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.521 9.482 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.262 9.089 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.665 10.850 3.025 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.904 9.384 3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.098 9.036 3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.805 9.974 1.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.210 11.166 3.206 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 6.736 11.986 3.008 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 7.020 11.077 4.414 1.00 1.00 H new ATOM 299 N ARG A 18 4.154 4.462 1.263 1.00 0.00 N ATOM 300 CA ARG A 18 4.649 3.100 1.156 1.00 0.00 C ATOM 301 C ARG A 18 4.439 2.616 -0.259 1.00 0.00 C ATOM 302 O ARG A 18 3.318 2.305 -0.620 1.00 0.00 O ATOM 303 CB ARG A 18 3.948 2.125 2.131 1.00 0.00 C ATOM 304 CG ARG A 18 4.276 2.375 3.624 1.00 0.00 C ATOM 305 CD ARG A 18 5.709 1.931 4.046 1.00 0.00 C ATOM 306 NE ARG A 18 6.751 2.879 3.669 1.00 0.00 N ATOM 307 CZ ARG A 18 6.924 4.050 4.244 1.00 1.00 C ATOM 308 NH1 ARG A 18 6.199 4.494 5.244 1.00 0.00 N ATOM 309 NH2 ARG A 18 7.883 4.822 3.791 1.00 0.00 N ATOM 0 H ARG A 18 3.366 4.600 1.896 1.00 0.00 H new ATOM 0 HA ARG A 18 5.706 3.115 1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.870 2.200 1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.233 1.105 1.874 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.159 3.438 3.837 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.548 1.845 4.238 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.733 1.789 5.127 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.928 0.964 3.593 1.00 0.00 H new ATOM 0 HE ARG A 18 7.385 2.618 2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.446 3.919 5.623 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.389 5.414 5.642 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.467 4.508 3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.044 5.736 4.214 1.00 0.00 H new ATOM 323 N LEU A 19 5.519 2.537 -1.066 1.00 0.00 N ATOM 324 CA LEU A 19 5.415 1.920 -2.385 1.00 0.00 C ATOM 325 C LEU A 19 5.036 0.459 -2.298 1.00 0.00 C ATOM 326 O LEU A 19 4.499 -0.033 -3.280 1.00 0.00 O ATOM 327 CB LEU A 19 6.725 2.070 -3.211 1.00 0.00 C ATOM 328 CG LEU A 19 8.002 1.520 -2.503 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.723 0.460 -3.374 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.002 2.663 -2.173 1.00 0.00 C ATOM 0 H LEU A 19 6.447 2.886 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 19 4.620 2.457 -2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.601 1.553 -4.162 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.877 3.125 -3.439 1.00 0.00 H new ATOM 0 HG LEU A 19 7.667 1.054 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.608 0.099 -2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.048 -0.375 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.021 0.909 -4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.881 2.247 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.304 3.160 -3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.524 3.385 -1.512 1.00 0.00 H new ATOM 342 N LYS A 20 5.296 -0.241 -1.165 1.00 0.00 N ATOM 343 CA LYS A 20 4.949 -1.659 -1.061 1.00 0.00 C ATOM 344 C LYS A 20 3.955 -1.870 0.047 1.00 0.00 C ATOM 345 O LYS A 20 3.729 -0.969 0.833 1.00 0.00 O ATOM 346 CB LYS A 20 6.215 -2.530 -0.835 1.00 0.00 C ATOM 347 CG LYS A 20 6.671 -3.220 -2.150 1.00 0.00 C ATOM 348 CD LYS A 20 7.948 -4.069 -1.915 1.00 0.00 C ATOM 349 CE LYS A 20 8.365 -4.869 -3.178 1.00 0.00 C ATOM 350 NZ LYS A 20 9.132 -4.048 -4.139 1.00 1.00 N ATOM 0 H LYS A 20 5.736 0.153 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 20 4.495 -1.970 -2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.023 -1.907 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.007 -3.287 -0.078 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.871 -3.856 -2.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.866 -2.466 -2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.767 -3.414 -1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.775 -4.761 -1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.965 -5.728 -2.878 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.473 -5.259 -3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.387 -4.627 -4.964 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 8.552 -3.242 -4.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 9.998 -3.697 -3.682 1.00 1.00 H new ATOM 364 N CYS A 21 3.334 -3.067 0.110 1.00 0.00 N ATOM 365 CA CYS A 21 2.344 -3.303 1.153 1.00 0.00 C ATOM 366 C CYS A 21 3.081 -3.501 2.451 1.00 0.00 C ATOM 367 O CYS A 21 4.218 -3.942 2.397 1.00 0.00 O ATOM 368 CB CYS A 21 1.525 -4.568 0.810 1.00 0.00 C ATOM 369 SG CYS A 21 0.259 -4.869 2.067 1.00 -1.00 S ATOM 0 H CYS A 21 3.498 -3.848 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 21 1.659 -2.459 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.055 -4.449 -0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.189 -5.430 0.741 1.00 0.00 H new ATOM 374 N PHE A 22 2.448 -3.193 3.608 1.00 0.00 N ATOM 375 CA PHE A 22 3.084 -3.422 4.902 1.00 0.00 C ATOM 376 C PHE A 22 2.405 -4.583 5.586 1.00 0.00 C ATOM 377 O PHE A 22 2.061 -4.507 6.755 1.00 0.00 O ATOM 378 CB PHE A 22 3.035 -2.088 5.683 1.00 0.00 C ATOM 379 CG PHE A 22 3.872 -2.113 6.973 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.263 -2.258 6.906 1.00 0.00 C ATOM 381 CD2 PHE A 22 3.262 -1.973 8.220 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.027 -2.300 8.073 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.027 -1.984 9.390 1.00 0.00 C ATOM 384 CZ PHE A 22 5.411 -2.159 9.318 1.00 0.00 C ATOM 0 H PHE A 22 1.512 -2.792 3.660 1.00 0.00 H new ATOM 0 HA PHE A 22 4.133 -3.708 4.820 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.393 -1.284 5.040 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.999 -1.858 5.933 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.748 -2.338 5.944 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.190 -1.855 8.282 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.096 -2.442 8.013 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.548 -1.857 10.350 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.002 -2.185 10.222 1.00 0.00 H new ATOM 394 N ARG A 23 2.245 -5.686 4.817 1.00 0.00 N ATOM 395 CA ARG A 23 1.772 -6.953 5.370 1.00 0.00 C ATOM 396 C ARG A 23 2.404 -8.069 4.559 1.00 0.00 C ATOM 397 O ARG A 23 3.117 -8.878 5.128 1.00 0.00 O ATOM 398 CB ARG A 23 0.221 -7.121 5.399 1.00 0.00 C ATOM 399 CG ARG A 23 -0.210 -8.025 6.590 1.00 0.00 C ATOM 400 CD ARG A 23 -1.521 -8.834 6.380 1.00 0.00 C ATOM 401 NE ARG A 23 -2.760 -8.060 6.368 1.00 0.00 N ATOM 402 CZ ARG A 23 -3.947 -8.611 6.219 1.00 1.00 C ATOM 403 NH1 ARG A 23 -4.122 -9.903 6.061 1.00 0.00 N ATOM 404 NH2 ARG A 23 -5.020 -7.856 6.235 1.00 0.00 N ATOM 0 H ARG A 23 2.439 -5.712 3.816 1.00 0.00 H new ATOM 0 HA ARG A 23 2.069 -6.981 6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.254 -6.144 5.486 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.120 -7.559 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.598 -8.725 6.802 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.329 -7.398 7.474 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.444 -9.373 5.435 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.592 -9.583 7.169 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.703 -7.048 6.480 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.317 -10.529 6.050 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.063 -10.280 5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.932 -6.848 6.362 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.942 -8.277 6.120 1.00 0.00 H new ATOM 418 N CYS A 24 2.152 -8.104 3.225 1.00 0.00 N ATOM 419 CA CYS A 24 2.742 -9.119 2.349 1.00 0.00 C ATOM 420 C CYS A 24 3.813 -8.580 1.419 1.00 0.00 C ATOM 421 O CYS A 24 4.263 -9.324 0.567 1.00 0.00 O ATOM 422 CB CYS A 24 1.597 -9.758 1.524 1.00 0.00 C ATOM 423 SG CYS A 24 0.791 -8.501 0.476 1.00 -1.00 S ATOM 0 H CYS A 24 1.545 -7.439 2.745 1.00 0.00 H new ATOM 0 HA CYS A 24 3.245 -9.852 2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.993 -10.560 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.864 -10.207 2.194 1.00 0.00 H new ATOM 428 N GLY A 25 4.257 -7.305 1.539 1.00 0.00 N ATOM 429 CA GLY A 25 5.324 -6.818 0.667 1.00 0.00 C ATOM 430 C GLY A 25 4.995 -6.786 -0.806 1.00 0.00 C ATOM 431 O GLY A 25 5.912 -6.564 -1.581 1.00 0.00 O ATOM 0 H GLY A 25 3.900 -6.625 2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.596 -5.811 0.983 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.203 -7.446 0.812 1.00 0.00 H new ATOM 435 N ALA A 26 3.731 -6.988 -1.236 1.00 0.00 N ATOM 436 CA ALA A 26 3.433 -6.911 -2.660 1.00 0.00 C ATOM 437 C ALA A 26 3.414 -5.462 -3.070 1.00 0.00 C ATOM 438 O ALA A 26 3.068 -4.633 -2.246 1.00 0.00 O ATOM 439 CB ALA A 26 2.057 -7.550 -2.965 1.00 0.00 C ATOM 0 H ALA A 26 2.935 -7.197 -0.634 1.00 0.00 H new ATOM 0 HA ALA A 26 4.197 -7.455 -3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.853 -7.482 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.067 -8.597 -2.663 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.280 -7.021 -2.413 1.00 0.00 H new ATOM 445 N ASP A 27 3.789 -5.143 -4.330 1.00 0.00 N ATOM 446 CA ASP A 27 3.777 -3.747 -4.759 1.00 0.00 C ATOM 447 C ASP A 27 2.404 -3.423 -5.279 1.00 0.00 C ATOM 448 O ASP A 27 1.646 -4.353 -5.509 1.00 0.00 O ATOM 449 CB ASP A 27 4.872 -3.514 -5.830 1.00 0.00 C ATOM 450 CG ASP A 27 5.163 -2.045 -6.007 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.406 -1.368 -6.753 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.156 -1.562 -5.397 1.00 -0.50 O ATOM 0 H ASP A 27 4.091 -5.814 -5.037 1.00 0.00 H new ATOM 0 HA ASP A 27 4.000 -3.084 -3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.784 -4.035 -5.539 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.550 -3.940 -6.780 1.00 0.00 H new ATOM 457 N LYS A 28 2.072 -2.126 -5.473 1.00 0.00 N ATOM 458 CA LYS A 28 0.803 -1.788 -6.112 1.00 0.00 C ATOM 459 C LYS A 28 0.553 -2.681 -7.301 1.00 0.00 C ATOM 460 O LYS A 28 -0.573 -3.120 -7.462 1.00 0.00 O ATOM 461 CB LYS A 28 0.785 -0.322 -6.635 1.00 0.00 C ATOM 462 CG LYS A 28 0.132 0.652 -5.622 1.00 0.00 C ATOM 463 CD LYS A 28 -1.399 0.400 -5.496 1.00 0.00 C ATOM 464 CE LYS A 28 -2.242 1.684 -5.700 1.00 0.00 C ATOM 465 NZ LYS A 28 -2.099 2.267 -7.053 1.00 1.00 N ATOM 0 H LYS A 28 2.649 -1.330 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 28 0.035 -1.919 -5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.805 0.001 -6.841 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.241 -0.281 -7.579 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.603 0.534 -4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.308 1.680 -5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.701 -0.347 -6.231 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.613 -0.016 -4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.292 1.454 -5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.947 2.426 -4.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.840 2.981 -7.203 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -1.164 2.714 -7.141 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -2.192 1.516 -7.766 1.00 1.00 H new ATOM 479 N PHE A 29 1.592 -2.951 -8.127 1.00 0.00 N ATOM 480 CA PHE A 29 1.398 -3.779 -9.316 1.00 0.00 C ATOM 481 C PHE A 29 1.881 -5.188 -9.055 1.00 0.00 C ATOM 482 O PHE A 29 2.511 -5.774 -9.920 1.00 0.00 O ATOM 483 CB PHE A 29 2.107 -3.083 -10.513 1.00 0.00 C ATOM 484 CG PHE A 29 1.208 -3.086 -11.755 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.176 -4.192 -12.606 1.00 0.00 C ATOM 486 CD2 PHE A 29 0.417 -1.971 -12.044 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.369 -4.177 -13.746 1.00 0.00 C ATOM 488 CE2 PHE A 29 -0.379 -1.949 -13.191 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.403 -3.053 -14.044 1.00 0.00 C ATOM 0 H PHE A 29 2.544 -2.613 -7.988 1.00 0.00 H new ATOM 0 HA PHE A 29 0.342 -3.874 -9.568 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.361 -2.057 -10.245 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.043 -3.595 -10.735 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.777 -5.061 -12.382 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.421 -1.122 -11.377 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.342 -5.037 -14.398 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.976 -1.078 -13.418 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.017 -3.038 -14.932 1.00 0.00 H new ATOM 499 N ASP A 30 1.597 -5.756 -7.860 1.00 0.00 N ATOM 500 CA ASP A 30 2.116 -7.079 -7.518 1.00 0.00 C ATOM 501 C ASP A 30 3.639 -7.147 -7.653 1.00 0.00 C ATOM 502 O ASP A 30 4.359 -6.989 -6.669 1.00 0.00 O ATOM 503 CB ASP A 30 1.375 -8.234 -8.242 1.00 0.00 C ATOM 504 CG ASP A 30 0.191 -8.759 -7.464 1.00 0.00 C ATOM 505 OD1 ASP A 30 -0.479 -7.962 -6.748 1.00 -0.50 O ATOM 506 OD2 ASP A 30 -0.075 -9.988 -7.564 1.00 -0.50 O ATOM 0 H ASP A 30 1.023 -5.321 -7.138 1.00 0.00 H new ATOM 0 HA ASP A 30 1.898 -7.235 -6.461 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.035 -7.885 -9.217 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.075 -9.050 -8.422 1.00 0.00 H new HETATM 511 N NH2 A 31 4.178 -7.384 -8.869 1.00 0.00 N TER 514 NH2 A 31 HETATM 515 C1 AQN A 32 1.412 1.693 7.751 1.00 0.00 C HETATM 516 C2 AQN A 32 0.222 1.800 8.476 1.00 0.00 C HETATM 517 C3 AQN A 32 -1.111 1.841 7.761 1.00 0.00 C HETATM 518 O3 AQN A 32 -1.148 1.833 6.541 1.00 0.00 O HETATM 519 C4 AQN A 32 -2.396 1.891 8.555 1.00 0.00 C HETATM 520 C5 AQN A 32 -3.632 1.931 7.905 1.00 0.00 C HETATM 521 C6 AQN A 32 -4.818 1.888 8.639 1.00 0.00 C HETATM 522 C7 AQN A 32 -4.772 1.876 10.034 1.00 0.00 C HETATM 523 C8 AQN A 32 -3.541 1.896 10.689 1.00 0.00 C HETATM 524 C9 AQN A 32 -2.353 1.898 9.953 1.00 0.00 C HETATM 525 C10 AQN A 32 -1.022 1.909 10.666 1.00 0.00 C HETATM 526 O10 AQN A 32 -0.984 1.950 11.886 1.00 0.00 O HETATM 527 C11 AQN A 32 0.263 1.872 9.871 1.00 0.00 C HETATM 528 C12 AQN A 32 1.496 1.909 10.527 1.00 0.00 C HETATM 529 C13 AQN A 32 2.683 1.851 9.796 1.00 0.00 C HETATM 530 C14 AQN A 32 2.647 1.721 8.406 1.00 0.00 C HETATM 531 S15 AQN A 32 4.156 1.626 7.468 1.00 0.00 S HETATM 532 OS1 AQN A 32 3.943 0.716 6.365 1.00 0.00 O HETATM 533 OS2 AQN A 32 4.259 3.023 6.925 1.00 -1.00 O HETATM 534 OS3 AQN A 32 5.267 1.398 8.372 1.00 0.00 O HETATM 0 HOS3 AQN A 32 5.298 0.450 8.620 1.00 0.00 H new HETATM 0 H8 AQN A 32 -3.505 1.910 11.778 1.00 0.00 H new HETATM 0 H7 AQN A 32 -5.697 1.851 10.610 1.00 0.00 H new HETATM 0 H6 AQN A 32 -5.778 1.864 8.124 1.00 0.00 H new HETATM 0 H5 AQN A 32 -3.670 1.996 6.818 1.00 0.00 H new HETATM 0 H13 AQN A 32 3.642 1.907 10.312 1.00 0.00 H new HETATM 0 H12 AQN A 32 1.531 1.983 11.614 1.00 0.00 H new HETATM 0 H1 AQN A 32 1.377 1.587 6.667 1.00 0.00 H new HETATM 542 ZN ZN A 33 -0.750 -6.778 1.047 1.00 2.00 ZN