USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 -170:sc= 0.256 USER MOD Set 1.2: A 10 CYS SG : rot 140:sc= 0.274 USER MOD Set 1.3: A 14 ASN : amide:sc= -2.44 K(o=-1.8,f=-4!) USER MOD Set 1.4: A 21 CYS SG : rot 176:sc= -0.168 USER MOD Set 1.5: A 24 CYS SG : rot 140:sc= 0.234 USER MOD Single : A 8 ASN : amide:sc= -0.0133 K(o=-0.013,f=-1.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot -52:sc= -0.27 USER MOD Single : A 13 ASN : amide:sc= -0.129 K(o=-0.13,f=-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 ----------------------------------------------------------------- ATOM 64 N ASP A 4 -3.175 7.246 0.489 1.00 0.00 N ATOM 65 CA ASP A 4 -2.856 5.883 0.899 1.00 0.00 C ATOM 66 C ASP A 4 -3.436 4.899 -0.089 1.00 0.00 C ATOM 67 O ASP A 4 -4.266 5.298 -0.890 1.00 0.00 O ATOM 68 CB ASP A 4 -3.386 5.642 2.334 1.00 0.00 C ATOM 69 CG ASP A 4 -2.776 6.618 3.310 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.718 7.224 2.987 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -3.359 6.791 4.413 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.776 5.738 0.909 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.471 5.742 2.346 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.156 4.622 2.643 1.00 0.00 H new ATOM 76 N TRP A 5 -2.999 3.621 -0.051 1.00 0.00 N ATOM 77 CA TRP A 5 -3.445 2.647 -1.045 1.00 0.00 C ATOM 78 C TRP A 5 -3.603 1.307 -0.386 1.00 0.00 C ATOM 79 O TRP A 5 -3.097 1.161 0.715 1.00 0.00 O ATOM 80 CB TRP A 5 -2.405 2.555 -2.183 1.00 0.00 C ATOM 81 CG TRP A 5 -1.046 2.194 -1.651 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.137 3.057 -1.171 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.433 0.822 -1.564 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.938 2.409 -0.815 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.822 1.085 -1.053 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.848 -0.476 -1.873 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.759 0.072 -0.858 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.105 -1.487 -1.743 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.389 -1.216 -1.257 1.00 0.00 C ATOM 0 H TRP A 5 -2.351 3.255 0.646 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.402 2.960 -1.464 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.723 1.808 -2.911 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.351 3.509 -2.708 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.274 4.125 -1.092 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.764 2.848 -0.407 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.857 -0.686 -2.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.725 0.272 -0.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.153 -2.498 -2.023 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.109 -2.018 -1.189 1.00 0.00 H new ATOM 100 N LEU A 6 -4.300 0.348 -1.039 1.00 0.00 N ATOM 101 CA LEU A 6 -4.597 -0.923 -0.391 1.00 0.00 C ATOM 102 C LEU A 6 -4.043 -2.070 -1.197 1.00 0.00 C ATOM 103 O LEU A 6 -4.170 -2.056 -2.410 1.00 0.00 O ATOM 104 CB LEU A 6 -6.121 -0.980 -0.118 1.00 0.00 C ATOM 105 CG LEU A 6 -6.591 -2.280 0.600 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.759 -1.969 1.572 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.050 -3.346 -0.428 1.00 0.00 C ATOM 0 H LEU A 6 -4.654 0.438 -1.991 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.101 -1.013 0.575 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.403 -0.120 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.652 -0.889 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.745 -2.674 1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.076 -2.888 2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.427 -1.250 2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.596 -1.550 1.013 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.373 -4.244 0.099 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.879 -2.952 -1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.221 -3.593 -1.091 1.00 0.00 H new ATOM 119 N CYS A 7 -3.401 -3.056 -0.525 1.00 0.00 N ATOM 120 CA CYS A 7 -2.700 -4.106 -1.248 1.00 0.00 C ATOM 121 C CYS A 7 -3.692 -5.140 -1.717 1.00 0.00 C ATOM 122 O CYS A 7 -4.268 -5.810 -0.875 1.00 0.00 O ATOM 123 CB CYS A 7 -1.634 -4.717 -0.300 1.00 0.00 C ATOM 124 SG CYS A 7 -0.597 -5.947 -1.135 1.00 -1.00 S ATOM 0 H CYS A 7 -3.362 -3.133 0.491 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.198 -3.710 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.003 -3.921 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.131 -5.182 0.551 1.00 0.00 H new ATOM 0 HG CYS A 7 0.129 -6.571 -0.256 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.910 -5.301 -3.041 1.00 0.00 N ATOM 130 CA ASN A 8 -4.802 -6.366 -3.495 1.00 0.00 C ATOM 131 C ASN A 8 -4.249 -7.734 -3.168 1.00 0.00 C ATOM 132 O ASN A 8 -5.032 -8.672 -3.155 1.00 0.00 O ATOM 133 CB ASN A 8 -5.098 -6.291 -5.021 1.00 0.00 C ATOM 134 CG ASN A 8 -6.199 -5.308 -5.342 1.00 0.00 C ATOM 135 OD1 ASN A 8 -6.551 -4.487 -4.511 1.00 0.00 O ATOM 136 ND2 ASN A 8 -6.768 -5.379 -6.565 1.00 0.00 N ATOM 0 H ASN A 8 -3.497 -4.730 -3.778 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.737 -6.213 -2.956 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.190 -6.003 -5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.379 -7.280 -5.384 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.516 -4.734 -6.818 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.449 -6.078 -7.236 1.00 0.00 H new ATOM 143 N LYS A 9 -2.933 -7.894 -2.903 1.00 0.00 N ATOM 144 CA LYS A 9 -2.419 -9.231 -2.631 1.00 0.00 C ATOM 145 C LYS A 9 -2.928 -9.740 -1.301 1.00 0.00 C ATOM 146 O LYS A 9 -3.544 -10.793 -1.287 1.00 0.00 O ATOM 147 CB LYS A 9 -0.864 -9.293 -2.680 1.00 0.00 C ATOM 148 CG LYS A 9 -0.387 -10.633 -3.297 1.00 0.00 C ATOM 149 CD LYS A 9 -0.458 -10.582 -4.848 1.00 0.00 C ATOM 150 CE LYS A 9 -0.529 -12.012 -5.441 1.00 0.00 C ATOM 151 NZ LYS A 9 -0.444 -11.987 -6.917 1.00 1.00 N ATOM 0 H LYS A 9 -2.243 -7.143 -2.875 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.790 -9.880 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.480 -8.459 -3.268 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.459 -9.186 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.636 -10.840 -2.982 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.006 -11.450 -2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.333 -10.011 -5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.417 -10.063 -5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.284 -12.616 -5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.461 -12.488 -5.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.494 -12.959 -7.284 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.234 -11.431 -7.301 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 0.457 -11.554 -7.206 1.00 1.00 H new ATOM 165 N CYS A 10 -2.674 -9.004 -0.190 1.00 0.00 N ATOM 166 CA CYS A 10 -3.103 -9.455 1.135 1.00 0.00 C ATOM 167 C CYS A 10 -4.174 -8.575 1.744 1.00 0.00 C ATOM 168 O CYS A 10 -4.437 -8.709 2.929 1.00 0.00 O ATOM 169 CB CYS A 10 -1.872 -9.487 2.070 1.00 0.00 C ATOM 170 SG CYS A 10 -1.335 -7.779 2.376 1.00 -1.00 S ATOM 0 H CYS A 10 -2.181 -8.111 -0.195 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.539 -10.447 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.123 -9.979 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.065 -10.062 1.615 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.989 -7.650 3.622 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.813 -7.680 0.965 1.00 0.00 N ATOM 176 CA CYS A 11 -5.936 -6.910 1.485 1.00 0.00 C ATOM 177 C CYS A 11 -5.657 -6.126 2.751 1.00 0.00 C ATOM 178 O CYS A 11 -6.575 -5.989 3.546 1.00 0.00 O ATOM 179 CB CYS A 11 -7.136 -7.874 1.648 1.00 0.00 C ATOM 180 SG CYS A 11 -8.708 -6.952 1.684 1.00 0.00 S ATOM 0 H CYS A 11 -4.570 -7.482 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.158 -6.125 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.148 -8.589 0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.025 -8.448 2.568 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.635 -6.004 2.570 1.00 0.00 H new ATOM 186 N LEU A 12 -4.425 -5.597 2.953 1.00 0.00 N ATOM 187 CA LEU A 12 -4.128 -4.787 4.141 1.00 0.00 C ATOM 188 C LEU A 12 -3.894 -3.369 3.656 1.00 0.00 C ATOM 189 O LEU A 12 -3.142 -3.209 2.707 1.00 0.00 O ATOM 190 CB LEU A 12 -2.849 -5.344 4.833 1.00 0.00 C ATOM 191 CG LEU A 12 -2.799 -5.183 6.386 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.409 -5.629 6.912 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.066 -3.744 6.899 1.00 0.00 C ATOM 0 H LEU A 12 -3.638 -5.719 2.315 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.944 -4.814 4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.759 -6.403 4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.979 -4.845 4.405 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.606 -5.810 6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.377 -5.516 7.996 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.239 -6.674 6.651 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.633 -5.011 6.459 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.011 -3.730 7.988 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.317 -3.067 6.489 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.058 -3.423 6.582 1.00 0.00 H new ATOM 205 N ASN A 13 -4.508 -2.329 4.270 1.00 0.00 N ATOM 206 CA ASN A 13 -4.261 -0.966 3.804 1.00 0.00 C ATOM 207 C ASN A 13 -2.793 -0.608 3.922 1.00 0.00 C ATOM 208 O ASN A 13 -2.087 -1.285 4.653 1.00 0.00 O ATOM 209 CB ASN A 13 -5.118 0.074 4.570 1.00 0.00 C ATOM 210 CG ASN A 13 -5.135 1.423 3.887 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.008 1.493 2.674 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.306 2.531 4.634 1.00 0.00 N ATOM 0 H ASN A 13 -5.151 -2.412 5.057 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.552 -0.936 2.754 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.139 -0.297 4.661 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.729 0.187 5.582 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.331 3.448 4.188 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.410 2.453 5.646 1.00 0.00 H new ATOM 219 N ASN A 14 -2.301 0.442 3.221 1.00 0.00 N ATOM 220 CA ASN A 14 -0.872 0.764 3.271 1.00 0.00 C ATOM 221 C ASN A 14 -0.683 2.255 3.128 1.00 0.00 C ATOM 222 O ASN A 14 -1.472 2.840 2.405 1.00 0.00 O ATOM 223 CB ASN A 14 -0.188 0.085 2.062 1.00 0.00 C ATOM 224 CG ASN A 14 -0.748 -1.291 1.826 1.00 0.00 C ATOM 225 OD1 ASN A 14 -1.441 -1.458 0.836 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.479 -2.274 2.713 1.00 0.00 N ATOM 0 H ASN A 14 -2.861 1.059 2.633 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.449 0.423 4.216 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.328 0.696 1.170 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.886 0.019 2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.862 -3.209 2.570 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.107 -2.082 3.525 1.00 0.00 H new ATOM 233 N PHE A 15 0.324 2.891 3.772 1.00 0.00 N ATOM 234 CA PHE A 15 0.457 4.341 3.630 1.00 0.00 C ATOM 235 C PHE A 15 0.964 4.724 2.259 1.00 0.00 C ATOM 236 O PHE A 15 1.500 3.885 1.556 1.00 0.00 O ATOM 237 CB PHE A 15 1.413 4.970 4.680 1.00 0.00 C ATOM 238 CG PHE A 15 0.801 5.012 6.085 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.315 5.816 6.332 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.358 4.274 7.136 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.900 5.847 7.598 1.00 0.00 C ATOM 242 CE2 PHE A 15 0.799 4.339 8.414 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.345 5.103 8.642 1.00 0.00 C ATOM 0 H PHE A 15 1.021 2.440 4.365 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.549 4.730 3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.341 4.399 4.709 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.671 5.983 4.370 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.728 6.418 5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.223 3.652 6.958 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.782 6.446 7.771 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.254 3.796 9.229 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.800 5.119 9.621 1.00 0.00 H new ATOM 253 N ARG A 16 0.794 6.013 1.882 1.00 0.00 N ATOM 254 CA ARG A 16 1.324 6.499 0.611 1.00 0.00 C ATOM 255 C ARG A 16 2.823 6.414 0.597 1.00 0.00 C ATOM 256 O ARG A 16 3.383 5.889 -0.352 1.00 0.00 O ATOM 257 CB ARG A 16 0.876 7.968 0.391 1.00 0.00 C ATOM 258 CG ARG A 16 1.466 8.645 -0.876 1.00 0.00 C ATOM 259 CD ARG A 16 1.123 7.905 -2.201 1.00 0.00 C ATOM 260 NE ARG A 16 0.699 8.785 -3.293 1.00 0.00 N ATOM 261 CZ ARG A 16 0.264 8.341 -4.454 1.00 1.00 C ATOM 262 NH1 ARG A 16 0.262 7.069 -4.767 1.00 0.00 N ATOM 263 NH2 ARG A 16 -0.180 9.207 -5.333 1.00 0.00 N ATOM 0 H ARG A 16 0.302 6.714 2.436 1.00 0.00 H new ATOM 0 HA ARG A 16 0.936 5.875 -0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.212 7.996 0.328 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.160 8.555 1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.095 9.668 -0.936 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.550 8.704 -0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.997 7.340 -2.524 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.331 7.182 -2.005 1.00 0.00 H new ATOM 0 HE ARG A 16 0.743 9.793 -3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.607 6.379 -4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.084 6.769 -5.678 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.184 10.203 -5.111 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.522 8.885 -6.239 1.00 0.00 H new ATOM 277 N LYS A 17 3.475 6.938 1.654 1.00 0.00 N ATOM 278 CA LYS A 17 4.933 6.896 1.724 1.00 0.00 C ATOM 279 C LYS A 17 5.428 5.511 1.408 1.00 0.00 C ATOM 280 O LYS A 17 6.404 5.369 0.689 1.00 0.00 O ATOM 281 CB LYS A 17 5.385 7.266 3.158 1.00 0.00 C ATOM 282 CG LYS A 17 5.303 8.800 3.384 1.00 0.00 C ATOM 283 CD LYS A 17 5.258 9.153 4.896 1.00 0.00 C ATOM 284 CE LYS A 17 6.196 10.334 5.258 1.00 0.00 C ATOM 285 NZ LYS A 17 7.593 9.876 5.409 1.00 1.00 N ATOM 0 H LYS A 17 3.019 7.384 2.450 1.00 0.00 H new ATOM 0 HA LYS A 17 5.341 7.602 1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.757 6.753 3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.407 6.924 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.164 9.283 2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.414 9.194 2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.236 9.406 5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.541 8.277 5.479 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.142 11.097 4.481 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.860 10.799 6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.199 10.685 5.651 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 7.645 9.165 6.167 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 7.919 9.454 4.516 1.00 1.00 H new ATOM 299 N ARG A 18 4.750 4.476 1.940 1.00 0.00 N ATOM 300 CA ARG A 18 5.177 3.118 1.653 1.00 0.00 C ATOM 301 C ARG A 18 4.930 2.788 0.202 1.00 0.00 C ATOM 302 O ARG A 18 3.797 2.517 -0.158 1.00 0.00 O ATOM 303 CB ARG A 18 4.419 2.120 2.558 1.00 0.00 C ATOM 304 CG ARG A 18 4.792 2.231 4.059 1.00 0.00 C ATOM 305 CD ARG A 18 6.281 1.893 4.350 1.00 0.00 C ATOM 306 NE ARG A 18 7.189 3.031 4.231 1.00 0.00 N ATOM 307 CZ ARG A 18 8.479 2.944 4.469 1.00 1.00 C ATOM 308 NH1 ARG A 18 9.074 1.832 4.834 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.215 4.022 4.333 1.00 0.00 N ATOM 0 H ARG A 18 3.935 4.560 2.548 1.00 0.00 H new ATOM 0 HA ARG A 18 6.245 3.038 1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.347 2.284 2.446 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.624 1.105 2.216 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.582 3.243 4.404 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.155 1.560 4.635 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.359 1.485 5.358 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.605 1.111 3.663 1.00 0.00 H new ATOM 0 HE ARG A 18 6.805 3.933 3.951 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.531 0.976 4.946 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.079 1.824 5.005 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.784 4.901 4.048 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.218 3.980 4.512 1.00 0.00 H new ATOM 323 N LEU A 19 5.989 2.784 -0.643 1.00 0.00 N ATOM 324 CA LEU A 19 5.830 2.260 -1.998 1.00 0.00 C ATOM 325 C LEU A 19 5.370 0.822 -1.934 1.00 0.00 C ATOM 326 O LEU A 19 4.556 0.462 -2.771 1.00 0.00 O ATOM 327 CB LEU A 19 7.152 2.309 -2.831 1.00 0.00 C ATOM 328 CG LEU A 19 7.171 3.482 -3.852 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.626 3.825 -4.266 1.00 0.00 C ATOM 330 CD2 LEU A 19 6.352 3.115 -5.122 1.00 0.00 C ATOM 0 H LEU A 19 6.922 3.125 -0.413 1.00 0.00 H new ATOM 0 HA LEU A 19 5.095 2.895 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.001 2.407 -2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.277 1.366 -3.364 1.00 0.00 H new ATOM 0 HG LEU A 19 6.721 4.350 -3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.617 4.648 -4.981 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.196 4.117 -3.384 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.089 2.952 -4.725 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.377 3.948 -5.824 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.785 2.231 -5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.319 2.908 -4.842 1.00 0.00 H new ATOM 342 N LYS A 20 5.885 0.004 -0.983 1.00 0.00 N ATOM 343 CA LYS A 20 5.537 -1.416 -0.951 1.00 0.00 C ATOM 344 C LYS A 20 4.689 -1.789 0.235 1.00 0.00 C ATOM 345 O LYS A 20 4.635 -1.042 1.194 1.00 0.00 O ATOM 346 CB LYS A 20 6.815 -2.288 -0.956 1.00 0.00 C ATOM 347 CG LYS A 20 7.600 -2.113 -2.281 1.00 0.00 C ATOM 348 CD LYS A 20 8.776 -3.122 -2.359 1.00 0.00 C ATOM 349 CE LYS A 20 9.426 -3.123 -3.764 1.00 0.00 C ATOM 350 NZ LYS A 20 10.391 -4.233 -3.906 1.00 1.00 N ATOM 0 H LYS A 20 6.527 0.305 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 20 4.948 -1.604 -1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.450 -2.014 -0.114 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.545 -3.336 -0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.931 -2.261 -3.128 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.983 -1.095 -2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.526 -2.868 -1.610 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.415 -4.123 -2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.651 -3.211 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.933 -2.173 -3.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.811 -4.209 -4.857 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.142 -4.133 -3.194 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 9.900 -5.139 -3.767 1.00 1.00 H new ATOM 364 N CYS A 21 4.000 -2.950 0.172 1.00 0.00 N ATOM 365 CA CYS A 21 3.106 -3.319 1.264 1.00 0.00 C ATOM 366 C CYS A 21 3.930 -3.598 2.492 1.00 0.00 C ATOM 367 O CYS A 21 5.093 -3.936 2.345 1.00 0.00 O ATOM 368 CB CYS A 21 2.313 -4.589 0.876 1.00 0.00 C ATOM 369 SG CYS A 21 1.192 -5.125 2.195 1.00 -1.00 S ATOM 0 H CYS A 21 4.049 -3.618 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 21 2.407 -2.506 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.739 -4.394 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.010 -5.394 0.644 1.00 0.00 H new ATOM 0 HG CYS A 21 0.487 -6.136 1.781 1.00 -1.00 H new ATOM 374 N PHE A 22 3.331 -3.466 3.697 1.00 0.00 N ATOM 375 CA PHE A 22 4.050 -3.768 4.930 1.00 0.00 C ATOM 376 C PHE A 22 3.527 -5.054 5.513 1.00 0.00 C ATOM 377 O PHE A 22 3.217 -5.125 6.691 1.00 0.00 O ATOM 378 CB PHE A 22 3.882 -2.534 5.842 1.00 0.00 C ATOM 379 CG PHE A 22 4.787 -2.558 7.082 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.177 -2.520 6.941 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.230 -2.596 8.364 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.003 -2.557 8.065 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.055 -2.602 9.492 1.00 0.00 C ATOM 384 CZ PHE A 22 6.442 -2.595 9.344 1.00 0.00 C ATOM 0 H PHE A 22 2.368 -3.157 3.829 1.00 0.00 H new ATOM 0 HA PHE A 22 5.116 -3.939 4.781 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.095 -1.634 5.265 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.842 -2.468 6.163 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.615 -2.462 5.955 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.157 -2.621 8.483 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.076 -2.556 7.946 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.618 -2.612 10.480 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.080 -2.619 10.215 1.00 0.00 H new ATOM 394 N ARG A 23 3.456 -6.081 4.640 1.00 0.00 N ATOM 395 CA ARG A 23 3.085 -7.430 5.052 1.00 0.00 C ATOM 396 C ARG A 23 3.710 -8.399 4.067 1.00 0.00 C ATOM 397 O ARG A 23 4.501 -9.225 4.491 1.00 0.00 O ATOM 398 CB ARG A 23 1.551 -7.657 5.156 1.00 0.00 C ATOM 399 CG ARG A 23 1.259 -8.939 5.987 1.00 0.00 C ATOM 400 CD ARG A 23 -0.018 -9.725 5.572 1.00 0.00 C ATOM 401 NE ARG A 23 -1.295 -9.145 5.975 1.00 0.00 N ATOM 402 CZ ARG A 23 -1.800 -9.233 7.187 1.00 1.00 C ATOM 403 NH1 ARG A 23 -1.176 -9.786 8.200 1.00 0.00 N ATOM 404 NH2 ARG A 23 -2.999 -8.745 7.402 1.00 0.00 N ATOM 0 H ARG A 23 3.654 -5.990 3.644 1.00 0.00 H new ATOM 0 HA ARG A 23 3.459 -7.593 6.063 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.078 -6.794 5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.121 -7.754 4.159 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.117 -9.606 5.909 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.168 -8.659 7.036 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.017 -9.830 4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.048 -10.730 5.989 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.831 -8.638 5.271 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.244 -10.179 8.071 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.623 -9.822 9.116 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.517 -8.310 6.639 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.413 -8.801 8.333 1.00 0.00 H new ATOM 418 N CYS A 24 3.377 -8.294 2.756 1.00 0.00 N ATOM 419 CA CYS A 24 3.970 -9.158 1.737 1.00 0.00 C ATOM 420 C CYS A 24 4.990 -8.458 0.862 1.00 0.00 C ATOM 421 O CYS A 24 5.483 -9.092 -0.057 1.00 0.00 O ATOM 422 CB CYS A 24 2.827 -9.736 0.863 1.00 0.00 C ATOM 423 SG CYS A 24 1.906 -8.408 0.023 1.00 -1.00 S ATOM 0 H CYS A 24 2.703 -7.619 2.394 1.00 0.00 H new ATOM 0 HA CYS A 24 4.516 -9.948 2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.242 -10.419 0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.147 -10.316 1.486 1.00 0.00 H new ATOM 0 HG CYS A 24 1.622 -8.777 -1.191 1.00 -1.00 H new ATOM 428 N GLY A 25 5.348 -7.176 1.097 1.00 0.00 N ATOM 429 CA GLY A 25 6.359 -6.529 0.262 1.00 0.00 C ATOM 430 C GLY A 25 6.022 -6.489 -1.208 1.00 0.00 C ATOM 431 O GLY A 25 6.939 -6.322 -1.995 1.00 0.00 O ATOM 0 H GLY A 25 4.960 -6.591 1.837 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.506 -5.509 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.307 -7.051 0.391 1.00 0.00 H new ATOM 435 N ALA A 26 4.737 -6.628 -1.601 1.00 0.00 N ATOM 436 CA ALA A 26 4.388 -6.582 -3.017 1.00 0.00 C ATOM 437 C ALA A 26 4.107 -5.150 -3.396 1.00 0.00 C ATOM 438 O ALA A 26 3.259 -4.545 -2.759 1.00 0.00 O ATOM 439 CB ALA A 26 3.126 -7.447 -3.258 1.00 0.00 C ATOM 0 H ALA A 26 3.950 -6.769 -0.968 1.00 0.00 H new ATOM 0 HA ALA A 26 5.207 -6.969 -3.623 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.860 -7.416 -4.315 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.329 -8.477 -2.965 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.299 -7.057 -2.665 1.00 0.00 H new ATOM 445 N ASP A 27 4.797 -4.578 -4.411 1.00 0.00 N ATOM 446 CA ASP A 27 4.500 -3.199 -4.785 1.00 0.00 C ATOM 447 C ASP A 27 3.082 -3.095 -5.282 1.00 0.00 C ATOM 448 O ASP A 27 2.468 -4.102 -5.599 1.00 0.00 O ATOM 449 CB ASP A 27 5.497 -2.605 -5.819 1.00 0.00 C ATOM 450 CG ASP A 27 5.564 -1.101 -5.751 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.679 -0.434 -6.351 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.503 -0.573 -5.100 1.00 -0.50 O ATOM 0 H ASP A 27 5.528 -5.035 -4.956 1.00 0.00 H new ATOM 0 HA ASP A 27 4.618 -2.597 -3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.490 -3.019 -5.642 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.199 -2.908 -6.823 1.00 0.00 H new ATOM 457 N LYS A 28 2.564 -1.854 -5.354 1.00 0.00 N ATOM 458 CA LYS A 28 1.212 -1.637 -5.859 1.00 0.00 C ATOM 459 C LYS A 28 1.048 -2.250 -7.226 1.00 0.00 C ATOM 460 O LYS A 28 -0.047 -2.696 -7.526 1.00 0.00 O ATOM 461 CB LYS A 28 0.944 -0.112 -5.965 1.00 0.00 C ATOM 462 CG LYS A 28 0.843 0.519 -4.549 1.00 0.00 C ATOM 463 CD LYS A 28 1.376 1.972 -4.436 1.00 0.00 C ATOM 464 CE LYS A 28 0.358 3.055 -4.879 1.00 0.00 C ATOM 465 NZ LYS A 28 0.356 3.314 -6.331 1.00 1.00 N ATOM 0 H LYS A 28 3.057 -1.007 -5.073 1.00 0.00 H new ATOM 0 HA LYS A 28 0.507 -2.104 -5.171 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.746 0.367 -6.527 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.020 0.064 -6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.201 0.506 -4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.393 -0.109 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.666 2.162 -3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.277 2.066 -5.042 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.642 2.747 -4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.579 3.984 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.348 4.047 -6.552 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 1.299 3.638 -6.627 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 0.115 2.439 -6.839 1.00 1.00 H new ATOM 479 N PHE A 29 2.120 -2.272 -8.052 1.00 0.00 N ATOM 480 CA PHE A 29 2.002 -2.768 -9.421 1.00 0.00 C ATOM 481 C PHE A 29 2.739 -4.081 -9.569 1.00 0.00 C ATOM 482 O PHE A 29 3.407 -4.266 -10.576 1.00 0.00 O ATOM 483 CB PHE A 29 2.579 -1.652 -10.333 1.00 0.00 C ATOM 484 CG PHE A 29 1.752 -1.492 -11.610 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.612 -0.681 -11.585 1.00 0.00 C ATOM 486 CD2 PHE A 29 2.122 -2.128 -12.798 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.122 -0.463 -12.750 1.00 0.00 C ATOM 488 CE2 PHE A 29 1.378 -1.919 -13.962 1.00 0.00 C ATOM 489 CZ PHE A 29 0.263 -1.079 -13.941 1.00 0.00 C ATOM 0 H PHE A 29 3.054 -1.956 -7.791 1.00 0.00 H new ATOM 0 HA PHE A 29 0.969 -2.978 -9.698 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.597 -0.708 -9.788 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.611 -1.889 -10.593 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.299 -0.222 -10.659 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.982 -2.781 -12.816 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.988 0.182 -12.731 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.666 -2.409 -14.881 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.301 -0.906 -14.846 1.00 0.00 H new ATOM 499 N ASP A 30 2.636 -4.995 -8.572 1.00 0.00 N ATOM 500 CA ASP A 30 3.455 -6.211 -8.582 1.00 0.00 C ATOM 501 C ASP A 30 2.614 -7.486 -8.670 1.00 0.00 C ATOM 502 O ASP A 30 2.757 -8.262 -9.614 1.00 0.00 O ATOM 503 CB ASP A 30 4.363 -6.181 -7.328 1.00 0.00 C ATOM 504 CG ASP A 30 5.559 -7.089 -7.468 1.00 0.00 C ATOM 505 OD1 ASP A 30 6.529 -6.690 -8.171 1.00 -0.50 O ATOM 506 OD2 ASP A 30 5.535 -8.203 -6.875 1.00 -0.50 O ATOM 0 H ASP A 30 2.007 -4.909 -7.774 1.00 0.00 H new ATOM 0 HA ASP A 30 4.072 -6.229 -9.480 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.703 -5.160 -7.152 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.783 -6.479 -6.455 1.00 0.00 H new