USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 CYS SG : rot 90:sc= -0.306 USER MOD Set 1.2: A 10 CYS SG : rot -148:sc= 0.339 USER MOD Set 1.3: A 14 ASN : amide:sc= 0.413 K(o=1.1,f=0.2) USER MOD Set 1.4: A 21 CYS SG : rot -173:sc= 0.741 USER MOD Set 1.5: A 24 CYS SG : rot -118:sc= -0.119 USER MOD Single : A 8 ASN : amide:sc= -0.0235 X(o=-0.024,f=-0.18) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0305 USER MOD Single : A 13 ASN : amide:sc= -1.01 K(o=-1,f=-5!) 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 ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.144 -2.839 -4.241 1.00 -0.73 N ATOM 50 CA GLU A 3 5.173 -2.729 -5.273 1.00 0.36 C ATOM 51 C GLU A 3 4.673 -1.846 -6.399 1.00 0.57 C ATOM 52 O GLU A 3 4.501 -2.305 -7.517 1.00 -0.57 O ATOM 53 CB GLU A 3 5.633 -4.148 -5.728 1.00 0.00 C ATOM 54 CG GLU A 3 7.105 -4.238 -6.227 1.00 -0.11 C ATOM 55 CD GLU A 3 7.267 -4.831 -7.609 1.00 0.91 C ATOM 56 OE1 GLU A 3 6.356 -4.707 -8.474 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.347 -5.432 -7.855 1.00 -0.90 O ATOM 0 HA GLU A 3 6.065 -2.243 -4.877 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.506 -4.839 -4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.974 -4.488 -6.527 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.538 -3.238 -6.222 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.678 -4.837 -5.520 1.00 -0.11 H new ATOM 64 N ASP A 4 4.437 -0.543 -6.130 1.00 -0.73 N ATOM 65 CA ASP A 4 3.908 0.337 -7.171 1.00 0.36 C ATOM 66 C ASP A 4 4.343 1.757 -6.888 1.00 0.57 C ATOM 67 O ASP A 4 5.005 1.964 -5.885 1.00 -0.57 O ATOM 68 CB ASP A 4 2.364 0.264 -7.201 1.00 -0.11 C ATOM 69 CG ASP A 4 1.811 -1.129 -7.287 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.688 -1.775 -6.211 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.462 -1.569 -8.416 1.00 -0.90 O ATOM 0 H ASP A 4 4.601 -0.097 -5.228 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.292 0.018 -8.140 1.00 0.36 H new ATOM 0 HB2 ASP A 4 1.972 0.743 -6.304 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.002 0.839 -8.053 1.00 -0.11 H new ATOM 76 N TRP A 5 3.994 2.744 -7.739 1.00 -0.73 N ATOM 77 CA TRP A 5 4.320 4.136 -7.449 1.00 0.36 C ATOM 78 C TRP A 5 3.273 5.038 -8.053 1.00 0.57 C ATOM 79 O TRP A 5 2.517 4.556 -8.882 1.00 -0.57 O ATOM 80 CB TRP A 5 5.707 4.483 -8.028 1.00 0.18 C ATOM 81 CG TRP A 5 5.778 4.052 -9.463 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.215 2.867 -9.906 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.397 4.846 -10.678 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.175 2.829 -11.212 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.733 4.000 -11.715 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.865 6.117 -10.888 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.619 4.396 -13.043 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.730 6.515 -12.218 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.150 5.695 -13.268 1.00 -0.15 C ATOM 0 H TRP A 5 3.495 2.597 -8.616 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.341 4.281 -6.369 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.886 5.555 -7.951 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.487 3.987 -7.450 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.552 2.058 -9.275 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.442 2.022 -11.775 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.574 6.757 -10.068 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.879 3.736 -13.858 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.292 7.477 -12.441 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 5.112 6.073 -14.279 1.00 -0.15 H new ATOM 100 N LEU A 6 3.231 6.324 -7.635 1.00 -0.73 N ATOM 101 CA LEU A 6 2.212 7.257 -8.111 1.00 0.36 C ATOM 102 C LEU A 6 2.838 8.273 -9.022 1.00 0.57 C ATOM 103 O LEU A 6 3.893 8.789 -8.690 1.00 -0.57 O ATOM 104 CB LEU A 6 1.579 8.039 -6.934 1.00 0.00 C ATOM 105 CG LEU A 6 0.369 7.286 -6.313 1.00 0.00 C ATOM 106 CD1 LEU A 6 0.406 7.399 -4.769 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.960 7.845 -6.885 1.00 0.00 C ATOM 0 H LEU A 6 3.893 6.727 -6.972 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.452 6.671 -8.627 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.333 8.208 -6.165 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.254 9.019 -7.284 1.00 0.00 H new ATOM 0 HG LEU A 6 0.432 6.230 -6.576 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.446 6.868 -4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.330 6.960 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.360 8.449 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.800 7.310 -6.443 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.040 8.906 -6.648 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.975 7.713 -7.967 1.00 0.00 H new ATOM 119 N CYS A 7 2.208 8.567 -10.177 1.00 -0.73 N ATOM 120 CA CYS A 7 2.822 9.512 -11.090 1.00 0.36 C ATOM 121 C CYS A 7 2.748 10.926 -10.576 1.00 0.57 C ATOM 122 O CYS A 7 1.827 11.239 -9.841 1.00 -0.57 O ATOM 123 CB CYS A 7 2.113 9.399 -12.456 1.00 0.05 C ATOM 124 SG CYS A 7 2.903 10.507 -13.642 1.00 -1.05 S ATOM 0 H CYS A 7 1.315 8.177 -10.478 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.880 9.269 -11.187 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.159 8.371 -12.817 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.058 9.654 -12.352 1.00 0.05 H new ATOM 0 HG CYS A 7 3.864 9.877 -14.251 1.00 -1.05 H new ATOM 129 N ASN A 8 3.711 11.789 -10.983 1.00 -0.73 N ATOM 130 CA ASN A 8 3.723 13.185 -10.548 1.00 0.36 C ATOM 131 C ASN A 8 3.093 14.080 -11.599 1.00 0.57 C ATOM 132 O ASN A 8 3.448 15.242 -11.706 1.00 -0.57 O ATOM 133 CB ASN A 8 5.194 13.596 -10.233 1.00 0.06 C ATOM 134 CG ASN A 8 5.370 14.015 -8.794 1.00 0.57 C ATOM 135 OD1 ASN A 8 4.579 14.800 -8.298 1.00 -0.57 O ATOM 136 ND2 ASN A 8 6.405 13.522 -8.084 1.00 -0.80 N ATOM 0 H ASN A 8 4.478 11.535 -11.606 1.00 -0.73 H new ATOM 0 HA ASN A 8 3.126 13.301 -9.643 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.858 12.760 -10.451 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.489 14.416 -10.888 1.00 0.06 H new ATOM 0 HD21 ASN A 8 6.538 13.805 -7.113 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.055 12.867 -8.518 1.00 -0.80 H new ATOM 143 N LYS A 9 2.138 13.549 -12.391 1.00 -0.73 N ATOM 144 CA LYS A 9 1.522 14.312 -13.472 1.00 0.36 C ATOM 145 C LYS A 9 0.037 14.016 -13.496 1.00 0.57 C ATOM 146 O LYS A 9 -0.752 14.933 -13.341 1.00 -0.57 O ATOM 147 CB LYS A 9 2.167 13.915 -14.829 1.00 0.00 C ATOM 148 CG LYS A 9 2.496 15.130 -15.728 1.00 0.00 C ATOM 149 CD LYS A 9 3.791 15.875 -15.300 1.00 0.00 C ATOM 150 CE LYS A 9 4.592 16.307 -16.558 1.00 0.50 C ATOM 151 NZ LYS A 9 5.617 17.342 -16.287 1.00 -0.85 N ATOM 0 H LYS A 9 1.785 12.597 -12.295 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.679 15.378 -13.309 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.082 13.354 -14.638 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.490 13.248 -15.364 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.602 14.793 -16.759 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.659 15.828 -15.706 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.537 16.750 -14.702 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.403 15.227 -14.673 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.078 15.431 -16.986 1.00 0.50 H new ATOM 0 HE3 LYS A 9 3.897 16.685 -17.308 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 6.111 17.581 -17.170 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 5.158 18.194 -15.906 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 6.302 16.979 -15.594 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.356 12.736 -13.682 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.766 12.360 -13.621 1.00 0.36 C ATOM 167 C CYS A 10 -2.117 11.717 -12.300 1.00 0.57 C ATOM 168 O CYS A 10 -3.275 11.378 -12.121 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.096 11.370 -14.760 1.00 0.05 C ATOM 170 SG CYS A 10 -0.998 9.944 -14.593 1.00 -1.05 S ATOM 0 H CYS A 10 0.282 11.963 -13.872 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.352 13.273 -13.729 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.139 11.057 -14.703 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.958 11.846 -15.731 1.00 0.05 H new ATOM 0 HG CYS A 10 -0.736 9.458 -15.770 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.169 11.536 -11.352 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.524 10.976 -10.055 1.00 0.36 C ATOM 177 C CYS A 11 -2.040 9.563 -10.172 1.00 0.57 C ATOM 178 O CYS A 11 -2.743 9.124 -9.277 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.523 11.907 -9.324 1.00 0.23 C ATOM 180 SG CYS A 11 -1.974 13.640 -9.500 1.00 -0.41 S ATOM 0 H CYS A 11 -0.182 11.766 -11.467 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.619 10.916 -9.451 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.523 11.786 -9.742 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -2.583 11.638 -8.269 1.00 0.23 H new ATOM 0 HG CYS A 11 -2.812 14.425 -8.889 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.699 8.846 -11.264 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.201 7.498 -11.465 1.00 0.36 C ATOM 188 C LEU A 12 -1.174 6.509 -10.964 1.00 0.57 C ATOM 189 O LEU A 12 0.008 6.695 -11.211 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.512 7.263 -12.970 1.00 0.00 C ATOM 191 CG LEU A 12 -3.317 5.943 -13.202 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.628 6.173 -14.000 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.474 4.792 -13.820 1.00 0.00 C ATOM 0 H LEU A 12 -1.085 9.186 -12.004 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.127 7.361 -10.906 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -3.081 8.108 -13.359 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.578 7.222 -13.531 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.595 5.612 -12.201 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.146 5.223 -14.131 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.270 6.864 -13.453 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.390 6.595 -14.977 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.102 3.911 -13.951 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.084 5.106 -14.788 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.644 4.551 -13.155 1.00 0.00 H new ATOM 205 N ASN A 13 -1.623 5.460 -10.245 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.700 4.454 -9.734 1.00 0.36 C ATOM 207 C ASN A 13 -0.126 3.602 -10.840 1.00 0.57 C ATOM 208 O ASN A 13 -0.824 3.384 -11.814 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.411 3.567 -8.683 1.00 0.06 C ATOM 210 CG ASN A 13 -0.682 2.271 -8.477 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.106 2.199 -7.551 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.929 1.240 -9.313 1.00 -0.80 N ATOM 0 H ASN A 13 -2.603 5.298 -10.014 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.132 4.976 -9.262 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.477 4.104 -7.737 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.432 3.365 -9.006 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.446 0.351 -9.183 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.599 1.350 -10.075 1.00 -0.80 H new ATOM 219 N ASN A 14 1.121 3.095 -10.708 1.00 -0.73 N ATOM 220 CA ASN A 14 1.686 2.237 -11.745 1.00 0.36 C ATOM 221 C ASN A 14 2.603 1.197 -11.156 1.00 0.57 C ATOM 222 O ASN A 14 3.202 1.448 -10.122 1.00 -0.57 O ATOM 223 CB ASN A 14 2.558 3.029 -12.737 1.00 0.06 C ATOM 224 CG ASN A 14 1.664 3.827 -13.638 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.127 3.282 -14.589 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.475 5.125 -13.355 1.00 -0.80 N ATOM 0 H ASN A 14 1.733 3.266 -9.910 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.827 1.788 -12.244 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.237 3.690 -12.198 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.175 2.348 -13.324 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.865 5.692 -13.944 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.942 5.545 -12.551 1.00 -0.80 H new ATOM 233 N PHE A 15 2.709 0.035 -11.836 1.00 -0.73 N ATOM 234 CA PHE A 15 3.483 -1.076 -11.294 1.00 0.36 C ATOM 235 C PHE A 15 4.915 -0.660 -11.031 1.00 0.57 C ATOM 236 O PHE A 15 5.439 0.183 -11.744 1.00 -0.57 O ATOM 237 CB PHE A 15 3.465 -2.326 -12.227 1.00 0.14 C ATOM 238 CG PHE A 15 3.036 -3.601 -11.486 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.678 -3.894 -11.326 1.00 -0.15 C ATOM 240 CD2 PHE A 15 3.979 -4.496 -10.972 1.00 -0.15 C ATOM 241 CE1 PHE A 15 1.279 -5.082 -10.709 1.00 -0.15 C ATOM 242 CE2 PHE A 15 3.587 -5.677 -10.345 1.00 -0.15 C ATOM 243 CZ PHE A 15 2.231 -5.978 -10.220 1.00 -0.15 C ATOM 0 H PHE A 15 2.275 -0.146 -12.741 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.006 -1.354 -10.354 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.784 -2.146 -13.059 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.457 -2.473 -12.653 1.00 0.14 H new ATOM 0 HD1 PHE A 15 0.933 -3.197 -11.682 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 5.031 -4.268 -11.063 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 0.228 -5.309 -10.610 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 4.331 -6.357 -9.957 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.920 -6.898 -9.748 1.00 -0.15 H new ATOM 253 N ARG A 16 5.588 -1.258 -10.026 1.00 -0.73 N ATOM 254 CA ARG A 16 7.003 -0.946 -9.797 1.00 0.36 C ATOM 255 C ARG A 16 7.914 -1.397 -10.904 1.00 0.57 C ATOM 256 O ARG A 16 8.978 -0.830 -11.092 1.00 -0.57 O ATOM 257 CB ARG A 16 7.561 -1.512 -8.467 1.00 0.00 C ATOM 258 CG ARG A 16 7.563 -0.456 -7.340 1.00 0.00 C ATOM 259 CD ARG A 16 8.650 0.626 -7.558 1.00 0.33 C ATOM 260 NE ARG A 16 9.829 0.463 -6.713 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.728 1.406 -6.559 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.676 2.543 -7.202 1.00 -0.97 N ATOM 263 NH2 ARG A 16 11.723 1.213 -5.732 1.00 -0.97 N ATOM 0 H ARG A 16 5.185 -1.938 -9.381 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.001 0.143 -9.754 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.962 -2.369 -8.159 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.577 -1.874 -8.626 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.584 0.020 -7.288 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.729 -0.949 -6.382 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.960 0.610 -8.603 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.214 1.607 -7.370 1.00 0.33 H new ATOM 0 HE ARG A 16 9.959 -0.421 -6.222 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 9.914 2.725 -7.855 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.398 3.248 -7.051 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.794 0.337 -5.215 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 12.428 1.939 -5.604 1.00 -0.97 H new ATOM 277 N LYS A 17 7.481 -2.418 -11.652 1.00 -0.73 N ATOM 278 CA LYS A 17 8.255 -2.889 -12.783 1.00 0.36 C ATOM 279 C LYS A 17 8.126 -1.900 -13.918 1.00 0.57 C ATOM 280 O LYS A 17 8.868 -2.029 -14.879 1.00 -0.57 O ATOM 281 CB LYS A 17 7.706 -4.275 -13.227 1.00 0.00 C ATOM 282 CG LYS A 17 8.841 -5.309 -13.409 1.00 0.00 C ATOM 283 CD LYS A 17 8.274 -6.664 -13.903 1.00 0.00 C ATOM 284 CE LYS A 17 8.237 -6.721 -15.449 1.00 0.50 C ATOM 285 NZ LYS A 17 7.577 -7.956 -15.916 1.00 -0.85 N ATOM 0 H LYS A 17 6.609 -2.922 -11.490 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.305 -2.985 -12.506 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.997 -4.640 -12.484 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.159 -4.167 -14.164 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.572 -4.932 -14.125 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.365 -5.451 -12.464 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.887 -7.480 -13.520 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.269 -6.808 -13.506 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.706 -5.852 -15.836 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.252 -6.676 -15.843 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 7.565 -7.971 -16.956 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 8.100 -8.783 -15.564 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 6.601 -7.985 -15.558 1.00 -0.85 H new ATOM 299 N ARG A 18 7.190 -0.922 -13.850 1.00 -0.73 N ATOM 300 CA ARG A 18 7.000 -0.025 -14.974 1.00 0.36 C ATOM 301 C ARG A 18 8.085 1.031 -14.961 1.00 0.57 C ATOM 302 O ARG A 18 8.289 1.646 -13.926 1.00 -0.57 O ATOM 303 CB ARG A 18 5.569 0.600 -15.022 1.00 0.00 C ATOM 304 CG ARG A 18 4.766 0.286 -16.313 1.00 0.00 C ATOM 305 CD ARG A 18 5.345 0.955 -17.586 1.00 0.33 C ATOM 306 NE ARG A 18 4.807 0.374 -18.813 1.00 -0.84 N ATOM 307 CZ ARG A 18 5.223 -0.754 -19.342 1.00 1.20 C ATOM 308 NH1 ARG A 18 6.139 -1.521 -18.808 1.00 -0.97 N ATOM 309 NH2 ARG A 18 4.700 -1.143 -20.476 1.00 -0.97 N ATOM 0 H ARG A 18 6.582 -0.751 -13.049 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.083 -0.609 -15.891 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.002 0.243 -14.162 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.656 1.682 -14.919 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.740 -0.794 -16.461 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.735 0.614 -16.178 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.124 2.022 -17.565 1.00 0.33 H new ATOM 0 HD3 ARG A 18 6.430 0.854 -17.585 1.00 0.33 H new ATOM 0 HE ARG A 18 4.059 0.877 -19.291 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 6.577 -1.254 -17.926 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 6.415 -2.385 -19.274 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 3.985 -0.574 -20.930 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 5.007 -2.015 -20.906 1.00 -0.97 H new ATOM 323 N LEU A 19 8.771 1.262 -16.104 1.00 -0.73 N ATOM 324 CA LEU A 19 9.731 2.361 -16.215 1.00 0.36 C ATOM 325 C LEU A 19 9.052 3.652 -16.599 1.00 0.57 C ATOM 326 O LEU A 19 9.757 4.576 -16.961 1.00 -0.57 O ATOM 327 CB LEU A 19 10.811 2.006 -17.282 1.00 0.00 C ATOM 328 CG LEU A 19 11.940 1.109 -16.690 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.134 -0.202 -17.493 1.00 0.00 C ATOM 330 CD2 LEU A 19 13.282 1.890 -16.599 1.00 0.00 C ATOM 0 H LEU A 19 8.672 0.702 -16.951 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.198 2.500 -15.240 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.339 1.491 -18.119 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.246 2.924 -17.677 1.00 0.00 H new ATOM 0 HG LEU A 19 11.624 0.832 -15.684 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.931 -0.791 -17.040 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.207 -0.776 -17.482 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.400 0.038 -18.523 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.053 1.241 -16.183 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.581 2.216 -17.595 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.154 2.760 -15.955 1.00 0.00 H new ATOM 342 N LYS A 20 7.714 3.789 -16.539 1.00 -0.73 N ATOM 343 CA LYS A 20 7.118 5.055 -16.933 1.00 0.36 C ATOM 344 C LYS A 20 5.646 5.009 -16.652 1.00 0.57 C ATOM 345 O LYS A 20 5.151 3.962 -16.272 1.00 -0.57 O ATOM 346 CB LYS A 20 7.349 5.386 -18.430 1.00 0.00 C ATOM 347 CG LYS A 20 6.894 4.205 -19.316 1.00 0.00 C ATOM 348 CD LYS A 20 7.454 4.376 -20.747 1.00 0.00 C ATOM 349 CE LYS A 20 6.894 3.284 -21.693 1.00 0.50 C ATOM 350 NZ LYS A 20 7.933 2.799 -22.623 1.00 -0.85 N ATOM 0 H LYS A 20 7.060 3.068 -16.235 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.601 5.842 -16.353 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.797 6.286 -18.700 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.404 5.595 -18.605 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.242 3.264 -18.890 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.805 4.159 -19.345 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.192 5.363 -21.129 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.542 4.321 -20.725 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.512 2.450 -21.104 1.00 0.50 H new ATOM 0 HE3 LYS A 20 6.054 3.686 -22.260 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 7.530 2.069 -23.244 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 8.280 3.592 -23.200 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 8.723 2.394 -22.081 1.00 -0.85 H new ATOM 364 N CYS A 21 4.938 6.138 -16.810 1.00 -0.73 N ATOM 365 CA CYS A 21 3.527 6.128 -16.497 1.00 0.36 C ATOM 366 C CYS A 21 2.727 5.568 -17.647 1.00 0.57 C ATOM 367 O CYS A 21 2.946 5.996 -18.767 1.00 -0.57 O ATOM 368 CB CYS A 21 3.140 7.577 -16.153 1.00 0.05 C ATOM 369 SG CYS A 21 1.483 7.439 -15.500 1.00 -1.05 S ATOM 0 H CYS A 21 5.312 7.028 -17.139 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.309 5.479 -15.649 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.823 8.009 -15.421 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.170 8.218 -17.034 1.00 0.05 H new ATOM 0 HG CYS A 21 0.990 8.627 -15.313 1.00 -1.05 H new ATOM 374 N PHE A 22 1.786 4.626 -17.394 1.00 -0.73 N ATOM 375 CA PHE A 22 0.979 4.075 -18.482 1.00 0.36 C ATOM 376 C PHE A 22 -0.285 4.886 -18.704 1.00 0.57 C ATOM 377 O PHE A 22 -1.169 4.443 -19.417 1.00 -0.57 O ATOM 378 CB PHE A 22 0.610 2.601 -18.157 1.00 0.14 C ATOM 379 CG PHE A 22 0.779 1.643 -19.347 1.00 -0.14 C ATOM 380 CD1 PHE A 22 0.404 1.999 -20.647 1.00 -0.15 C ATOM 381 CD2 PHE A 22 1.324 0.374 -19.127 1.00 -0.15 C ATOM 382 CE1 PHE A 22 0.589 1.115 -21.711 1.00 -0.15 C ATOM 383 CE2 PHE A 22 1.478 -0.525 -20.183 1.00 -0.15 C ATOM 384 CZ PHE A 22 1.131 -0.148 -21.480 1.00 -0.15 C ATOM 0 H PHE A 22 1.579 4.248 -16.470 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.568 4.118 -19.398 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.232 2.254 -17.332 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.424 2.562 -17.815 1.00 0.14 H new ATOM 0 HD1 PHE A 22 -0.034 2.969 -20.829 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 1.628 0.087 -18.131 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 0.312 1.409 -22.713 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 1.867 -1.515 -19.995 1.00 -0.15 H new ATOM 0 HZ PHE A 22 1.282 -0.832 -22.302 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.396 6.080 -18.090 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.572 6.925 -18.230 1.00 0.36 C ATOM 396 C ARG A 23 -1.200 8.197 -18.939 1.00 0.57 C ATOM 397 O ARG A 23 -1.807 8.487 -19.956 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.136 7.212 -16.815 1.00 0.00 C ATOM 399 CG ARG A 23 -3.129 8.399 -16.737 1.00 0.00 C ATOM 400 CD ARG A 23 -4.405 8.195 -17.603 1.00 0.33 C ATOM 401 NE ARG A 23 -5.655 8.113 -16.850 1.00 -0.84 N ATOM 402 CZ ARG A 23 -6.827 7.946 -17.414 1.00 1.20 C ATOM 403 NH1 ARG A 23 -6.999 7.898 -18.711 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -7.877 7.818 -16.642 1.00 -0.97 N ATOM 0 H ARG A 23 0.328 6.474 -17.489 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.338 6.426 -18.825 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.636 6.315 -16.450 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.303 7.409 -16.141 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.424 8.549 -15.698 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.622 9.309 -17.059 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.479 9.018 -18.313 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.288 7.281 -18.185 1.00 0.33 H new ATOM 0 HE ARG A 23 -5.614 8.190 -15.834 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -6.198 7.993 -19.336 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.934 7.766 -19.097 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -7.771 7.849 -15.628 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -8.801 7.687 -17.055 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.221 8.964 -18.417 1.00 -0.73 N ATOM 419 CA CYS A 24 0.220 10.162 -19.115 1.00 0.36 C ATOM 420 C CYS A 24 1.472 9.896 -19.921 1.00 0.57 C ATOM 421 O CYS A 24 1.815 10.757 -20.715 1.00 -0.57 O ATOM 422 CB CYS A 24 0.432 11.291 -18.081 1.00 0.05 C ATOM 423 SG CYS A 24 1.957 11.042 -17.157 1.00 -1.05 S ATOM 0 H CYS A 24 0.260 8.773 -17.538 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.545 10.473 -19.827 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.464 12.254 -18.590 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.413 11.322 -17.393 1.00 0.05 H new ATOM 0 HG CYS A 24 1.680 10.883 -15.897 1.00 -1.05 H new ATOM 428 N GLY A 25 2.187 8.755 -19.757 1.00 -0.73 N ATOM 429 CA GLY A 25 3.417 8.536 -20.514 1.00 0.36 C ATOM 430 C GLY A 25 4.645 9.004 -19.765 1.00 0.57 C ATOM 431 O GLY A 25 5.679 8.363 -19.858 1.00 -0.57 O ATOM 0 H GLY A 25 1.932 7.999 -19.122 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.516 7.475 -20.742 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.353 9.062 -21.466 1.00 0.36 H new ATOM 435 N ALA A 26 4.562 10.137 -19.040 1.00 -0.73 N ATOM 436 CA ALA A 26 5.725 10.679 -18.349 1.00 0.36 C ATOM 437 C ALA A 26 6.363 9.694 -17.402 1.00 0.57 C ATOM 438 O ALA A 26 5.718 8.745 -16.985 1.00 -0.57 O ATOM 439 CB ALA A 26 5.362 11.951 -17.545 1.00 0.00 C ATOM 0 H ALA A 26 3.707 10.682 -18.925 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.439 10.917 -19.138 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.252 12.330 -17.042 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.977 12.713 -18.223 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.601 11.708 -16.803 1.00 0.00 H new ATOM 445 N ASP A 27 7.651 9.919 -17.062 1.00 -0.73 N ATOM 446 CA ASP A 27 8.346 8.986 -16.187 1.00 0.36 C ATOM 447 C ASP A 27 8.092 9.338 -14.742 1.00 0.57 C ATOM 448 O ASP A 27 7.483 10.358 -14.466 1.00 -0.57 O ATOM 449 CB ASP A 27 9.860 8.937 -16.507 1.00 -0.11 C ATOM 450 CG ASP A 27 10.440 7.571 -16.250 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.268 7.059 -15.108 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.070 7.008 -17.185 1.00 -0.90 O ATOM 0 H ASP A 27 8.205 10.716 -17.375 1.00 -0.73 H new ATOM 0 HA ASP A 27 7.952 7.986 -16.365 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.020 9.210 -17.550 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.384 9.675 -15.900 1.00 -0.11 H new ATOM 457 N LYS A 28 8.572 8.502 -13.803 1.00 -0.73 N ATOM 458 CA LYS A 28 8.296 8.725 -12.392 1.00 0.36 C ATOM 459 C LYS A 28 8.886 10.043 -11.961 1.00 0.57 C ATOM 460 O LYS A 28 8.178 10.867 -11.406 1.00 -0.57 O ATOM 461 CB LYS A 28 8.968 7.638 -11.515 1.00 0.00 C ATOM 462 CG LYS A 28 8.444 6.214 -11.828 1.00 0.00 C ATOM 463 CD LYS A 28 9.479 5.090 -11.550 1.00 0.00 C ATOM 464 CE LYS A 28 9.481 4.598 -10.083 1.00 0.50 C ATOM 465 NZ LYS A 28 10.255 5.457 -9.162 1.00 -0.85 N ATOM 0 H LYS A 28 9.143 7.681 -14.002 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.213 8.704 -12.266 1.00 0.36 H new ATOM 0 HB2 LYS A 28 10.047 7.667 -11.670 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.791 7.864 -10.463 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.550 6.027 -11.233 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.145 6.169 -12.875 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.271 4.246 -12.207 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.475 5.454 -11.804 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.452 4.538 -9.729 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.889 3.588 -10.050 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 10.210 5.064 -8.200 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.246 5.496 -9.474 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 9.854 6.417 -9.163 1.00 -0.85 H new ATOM 479 N PHE A 29 10.197 10.237 -12.224 1.00 -0.73 N ATOM 480 CA PHE A 29 10.858 11.474 -11.833 1.00 0.36 C ATOM 481 C PHE A 29 10.947 12.358 -13.050 1.00 0.57 C ATOM 482 O PHE A 29 11.786 13.241 -13.061 1.00 -0.57 O ATOM 483 CB PHE A 29 12.279 11.163 -11.276 1.00 0.14 C ATOM 484 CG PHE A 29 12.445 11.753 -9.872 1.00 -0.14 C ATOM 485 CD1 PHE A 29 12.809 13.092 -9.709 1.00 -0.15 C ATOM 486 CD2 PHE A 29 12.233 10.951 -8.747 1.00 -0.15 C ATOM 487 CE1 PHE A 29 12.975 13.621 -8.428 1.00 -0.15 C ATOM 488 CE2 PHE A 29 12.403 11.479 -7.467 1.00 -0.15 C ATOM 489 CZ PHE A 29 12.774 12.814 -7.306 1.00 -0.15 C ATOM 0 H PHE A 29 10.797 9.561 -12.696 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.294 11.979 -11.049 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.436 10.085 -11.245 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.036 11.576 -11.943 1.00 0.14 H new ATOM 0 HD1 PHE A 29 12.962 13.719 -10.575 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 11.937 9.920 -8.869 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 13.259 14.656 -8.304 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 12.247 10.854 -6.600 1.00 -0.15 H new ATOM 0 HZ PHE A 29 12.906 13.223 -6.315 1.00 -0.15 H new ATOM 499 N ASP A 30 10.136 12.135 -14.105 1.00 -0.73 N ATOM 500 CA ASP A 30 10.257 12.915 -15.333 1.00 0.36 C ATOM 501 C ASP A 30 11.596 12.855 -16.044 1.00 0.57 C ATOM 502 O ASP A 30 11.574 12.832 -17.264 1.00 -0.57 O ATOM 503 CB ASP A 30 9.733 14.354 -15.117 1.00 -0.11 C ATOM 504 CG ASP A 30 10.821 15.316 -14.728 1.00 0.91 C ATOM 505 OD1 ASP A 30 11.634 15.673 -15.622 1.00 -0.90 O ATOM 506 OD2 ASP A 30 10.854 15.745 -13.545 1.00 -0.90 O ATOM 0 H ASP A 30 9.401 11.427 -14.123 1.00 -0.73 H new ATOM 0 HA ASP A 30 9.610 12.414 -16.053 1.00 0.36 H new ATOM 0 HB2 ASP A 30 9.255 14.703 -16.032 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 8.967 14.345 -14.341 1.00 -0.11 H new