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 160:sc= -0.0976 USER MOD Set 1.2: A 10 CYS SG : rot -130:sc= 0.253 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.711 K(o=-0.0003,f=-3.1!) USER MOD Set 1.4: A 21 CYS SG : rot 157:sc= 0.377 USER MOD Set 1.5: A 24 CYS SG : rot -117:sc= 0.178 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.4) 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 4.476 -2.853 -4.321 1.00 -0.73 N ATOM 50 CA GLU A 3 5.445 -2.708 -5.402 1.00 0.36 C ATOM 51 C GLU A 3 4.859 -1.818 -6.479 1.00 0.57 C ATOM 52 O GLU A 3 4.644 -2.259 -7.597 1.00 -0.57 O ATOM 53 CB GLU A 3 5.900 -4.124 -5.874 1.00 0.00 C ATOM 54 CG GLU A 3 7.343 -4.202 -6.445 1.00 -0.11 C ATOM 55 CD GLU A 3 8.139 -5.338 -5.865 1.00 0.91 C ATOM 56 OE1 GLU A 3 7.680 -6.505 -5.980 1.00 -0.90 O ATOM 57 OE2 GLU A 3 9.233 -5.061 -5.303 1.00 -0.90 O ATOM 0 HA GLU A 3 6.355 -2.205 -5.075 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.823 -4.812 -5.032 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.205 -4.475 -6.637 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.295 -4.314 -7.528 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.859 -3.263 -6.245 1.00 -0.11 H new ATOM 64 N ASP A 4 4.599 -0.530 -6.157 1.00 -0.73 N ATOM 65 CA ASP A 4 4.017 0.372 -7.146 1.00 0.36 C ATOM 66 C ASP A 4 4.432 1.791 -6.834 1.00 0.57 C ATOM 67 O ASP A 4 5.051 1.997 -5.802 1.00 -0.57 O ATOM 68 CB ASP A 4 2.472 0.291 -7.115 1.00 -0.11 C ATOM 69 CG ASP A 4 1.934 -1.110 -7.181 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.834 -1.744 -6.098 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.581 -1.573 -8.299 1.00 -0.90 O ATOM 0 H ASP A 4 4.781 -0.112 -5.245 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.372 0.078 -8.134 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.111 0.765 -6.202 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.071 0.863 -7.952 1.00 -0.11 H new ATOM 76 N TRP A 5 4.104 2.771 -7.704 1.00 -0.73 N ATOM 77 CA TRP A 5 4.432 4.164 -7.422 1.00 0.36 C ATOM 78 C TRP A 5 3.358 5.070 -7.968 1.00 0.57 C ATOM 79 O TRP A 5 2.547 4.602 -8.752 1.00 -0.57 O ATOM 80 CB TRP A 5 5.794 4.521 -8.053 1.00 0.18 C ATOM 81 CG TRP A 5 5.826 4.081 -9.487 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.264 2.897 -9.932 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.397 4.855 -10.697 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.195 2.847 -11.236 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.722 4.008 -11.737 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.825 6.111 -10.906 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.565 4.390 -13.063 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.644 6.491 -12.235 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.056 5.673 -13.289 1.00 -0.15 C ATOM 0 H TRP A 5 3.621 2.617 -8.589 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.493 4.301 -6.342 1.00 0.36 H new ATOM 0 HB2 TRP A 5 5.963 5.596 -7.990 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.599 4.039 -7.498 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.623 2.096 -9.303 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.462 2.040 -11.799 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.539 6.752 -10.085 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.823 3.730 -13.878 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.175 7.439 -12.454 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.980 6.039 -14.302 1.00 -0.15 H new ATOM 100 N LEU A 6 3.360 6.353 -7.537 1.00 -0.73 N ATOM 101 CA LEU A 6 2.328 7.305 -7.936 1.00 0.36 C ATOM 102 C LEU A 6 2.901 8.286 -8.922 1.00 0.57 C ATOM 103 O LEU A 6 3.930 8.876 -8.635 1.00 -0.57 O ATOM 104 CB LEU A 6 1.790 8.060 -6.693 1.00 0.00 C ATOM 105 CG LEU A 6 1.071 9.395 -7.030 1.00 0.00 C ATOM 106 CD1 LEU A 6 -0.142 9.174 -7.969 1.00 0.00 C ATOM 107 CD2 LEU A 6 0.621 10.087 -5.721 1.00 0.00 C ATOM 0 H LEU A 6 4.069 6.741 -6.914 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.505 6.764 -8.402 1.00 0.36 H new ATOM 0 HB2 LEU A 6 1.097 7.411 -6.157 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.620 8.266 -6.018 1.00 0.00 H new ATOM 0 HG LEU A 6 1.777 10.036 -7.558 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.618 10.132 -8.181 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.197 8.723 -8.902 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.860 8.511 -7.486 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.117 11.024 -5.959 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.064 9.433 -5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.493 10.292 -5.100 1.00 0.00 H new ATOM 119 N CYS A 7 2.255 8.469 -10.091 1.00 -0.73 N ATOM 120 CA CYS A 7 2.767 9.436 -11.045 1.00 0.36 C ATOM 121 C CYS A 7 2.656 10.873 -10.589 1.00 0.57 C ATOM 122 O CYS A 7 1.724 11.200 -9.873 1.00 -0.57 O ATOM 123 CB CYS A 7 1.972 9.241 -12.354 1.00 0.05 C ATOM 124 SG CYS A 7 2.741 10.206 -13.654 1.00 -1.05 S ATOM 0 H CYS A 7 1.410 7.974 -10.378 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.835 9.257 -11.171 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.953 8.186 -12.629 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.937 9.553 -12.216 1.00 0.05 H new ATOM 0 HG CYS A 7 2.374 9.744 -14.812 1.00 -1.05 H new ATOM 129 N ASN A 8 3.596 11.751 -11.021 1.00 -0.73 N ATOM 130 CA ASN A 8 3.579 13.158 -10.615 1.00 0.36 C ATOM 131 C ASN A 8 2.919 14.021 -11.674 1.00 0.57 C ATOM 132 O ASN A 8 3.242 15.192 -11.792 1.00 -0.57 O ATOM 133 CB ASN A 8 5.032 13.629 -10.305 1.00 0.06 C ATOM 134 CG ASN A 8 5.152 14.108 -8.880 1.00 0.57 C ATOM 135 OD1 ASN A 8 4.727 15.214 -8.588 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.722 13.307 -7.954 1.00 -0.80 N ATOM 0 H ASN A 8 4.364 11.502 -11.644 1.00 -0.73 H new ATOM 0 HA ASN A 8 2.984 13.263 -9.708 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.729 12.808 -10.477 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.311 14.432 -10.987 1.00 0.06 H new ATOM 0 HD21 ASN A 8 5.804 13.623 -6.988 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 6.070 12.386 -8.221 1.00 -0.80 H new ATOM 143 N LYS A 9 1.979 13.463 -12.465 1.00 -0.73 N ATOM 144 CA LYS A 9 1.376 14.210 -13.568 1.00 0.36 C ATOM 145 C LYS A 9 -0.100 13.904 -13.615 1.00 0.57 C ATOM 146 O LYS A 9 -0.904 14.794 -13.391 1.00 -0.57 O ATOM 147 CB LYS A 9 2.099 13.795 -14.879 1.00 0.00 C ATOM 148 CG LYS A 9 2.779 14.970 -15.628 1.00 0.00 C ATOM 149 CD LYS A 9 1.807 15.654 -16.626 1.00 0.00 C ATOM 150 CE LYS A 9 2.533 16.745 -17.460 1.00 0.50 C ATOM 151 NZ LYS A 9 2.546 18.067 -16.795 1.00 -0.85 N ATOM 0 H LYS A 9 1.631 12.511 -12.356 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.487 15.286 -13.436 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.853 13.044 -14.643 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.377 13.323 -15.545 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.135 15.704 -14.906 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.653 14.602 -16.166 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.381 14.905 -17.294 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.977 16.102 -16.080 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.559 16.429 -17.648 1.00 0.50 H new ATOM 0 HE3 LYS A 9 2.045 16.837 -18.431 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 3.043 18.754 -17.397 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 1.569 18.387 -16.639 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 3.035 17.991 -15.881 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.477 12.641 -13.894 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.890 12.285 -13.893 1.00 0.36 C ATOM 167 C CYS A 10 -2.339 11.764 -12.546 1.00 0.57 C ATOM 168 O CYS A 10 -3.515 11.475 -12.386 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.123 11.219 -14.977 1.00 0.05 C ATOM 170 SG CYS A 10 -1.204 9.748 -14.476 1.00 -1.05 S ATOM 0 H CYS A 10 0.163 11.878 -14.115 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.478 13.179 -14.102 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.185 10.995 -15.076 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.781 11.575 -15.948 1.00 0.05 H new ATOM 0 HG CYS A 10 -0.476 9.332 -15.469 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.430 11.637 -11.556 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.841 11.239 -10.219 1.00 0.36 C ATOM 177 C CYS A 11 -2.321 9.804 -10.174 1.00 0.57 C ATOM 178 O CYS A 11 -3.068 9.463 -9.270 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.891 12.230 -9.661 1.00 0.23 C ATOM 180 SG CYS A 11 -2.665 12.437 -7.863 1.00 -0.41 S ATOM 0 H CYS A 11 -0.430 11.803 -11.666 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.966 11.281 -9.570 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.794 13.194 -10.161 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.896 11.862 -9.869 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.551 13.272 -7.408 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.907 8.947 -11.135 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.386 7.572 -11.193 1.00 0.36 C ATOM 188 C LEU A 12 -1.287 6.638 -10.746 1.00 0.57 C ATOM 189 O LEU A 12 -0.123 6.913 -11.002 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.770 7.218 -12.651 1.00 0.00 C ATOM 191 CG LEU A 12 -3.661 5.944 -12.772 1.00 0.00 C ATOM 192 CD1 LEU A 12 -5.156 6.289 -12.991 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.165 5.029 -13.914 1.00 0.00 C ATOM 0 H LEU A 12 -1.246 9.194 -11.871 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.254 7.468 -10.543 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -3.297 8.063 -13.094 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.859 7.070 -13.232 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.576 5.415 -11.823 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.734 5.368 -13.069 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.521 6.877 -12.149 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.266 6.865 -13.910 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.803 4.148 -13.977 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.202 5.573 -14.858 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.139 4.720 -13.713 1.00 0.00 H new ATOM 205 N ASN A 13 -1.655 5.531 -10.069 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.655 4.573 -9.621 1.00 0.36 C ATOM 207 C ASN A 13 -0.091 3.778 -10.768 1.00 0.57 C ATOM 208 O ASN A 13 -0.723 3.735 -11.810 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.242 3.604 -8.559 1.00 0.06 C ATOM 210 CG ASN A 13 -0.282 3.419 -7.418 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.213 2.325 -7.221 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.009 4.481 -6.633 1.00 -0.80 N ATOM 0 H ASN A 13 -2.617 5.292 -9.830 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.152 5.150 -9.170 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.187 3.997 -8.185 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.457 2.640 -9.019 1.00 0.06 H new ATOM 0 HD21 ASN A 13 0.631 4.382 -5.845 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -0.442 5.384 -6.828 1.00 -0.80 H new ATOM 219 N ASN A 14 1.085 3.136 -10.587 1.00 -0.73 N ATOM 220 CA ASN A 14 1.650 2.322 -11.657 1.00 0.36 C ATOM 221 C ASN A 14 2.560 1.258 -11.101 1.00 0.57 C ATOM 222 O ASN A 14 3.192 1.489 -10.082 1.00 -0.57 O ATOM 223 CB ASN A 14 2.509 3.155 -12.628 1.00 0.06 C ATOM 224 CG ASN A 14 1.590 3.995 -13.465 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.164 3.549 -14.521 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.248 5.207 -12.996 1.00 -0.80 N ATOM 0 H ASN A 14 1.639 3.170 -9.731 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.796 1.889 -12.178 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.203 3.787 -12.075 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.109 2.501 -13.261 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.607 5.797 -13.527 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.629 5.537 -12.109 1.00 -0.80 H new ATOM 233 N PHE A 15 2.620 0.095 -11.783 1.00 -0.73 N ATOM 234 CA PHE A 15 3.392 -1.026 -11.262 1.00 0.36 C ATOM 235 C PHE A 15 4.840 -0.639 -11.074 1.00 0.57 C ATOM 236 O PHE A 15 5.348 0.174 -11.831 1.00 -0.57 O ATOM 237 CB PHE A 15 3.309 -2.291 -12.169 1.00 0.14 C ATOM 238 CG PHE A 15 2.742 -3.492 -11.404 1.00 -0.14 C ATOM 239 CD1 PHE A 15 1.358 -3.669 -11.312 1.00 -0.15 C ATOM 240 CD2 PHE A 15 3.594 -4.422 -10.802 1.00 -0.15 C ATOM 241 CE1 PHE A 15 0.832 -4.790 -10.667 1.00 -0.15 C ATOM 242 CE2 PHE A 15 3.070 -5.541 -10.153 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.687 -5.731 -10.090 1.00 -0.15 C ATOM 0 H PHE A 15 2.152 -0.080 -12.672 1.00 -0.73 H new ATOM 0 HA PHE A 15 2.948 -1.279 -10.299 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.681 -2.079 -13.034 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.302 -2.535 -12.548 1.00 0.14 H new ATOM 0 HD1 PHE A 15 0.693 -2.935 -11.742 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 4.663 -4.274 -10.839 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -0.238 -4.929 -10.614 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 3.734 -6.261 -9.699 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.281 -6.602 -9.597 1.00 -0.15 H new ATOM 253 N ARG A 16 5.551 -1.227 -10.092 1.00 -0.73 N ATOM 254 CA ARG A 16 6.977 -0.922 -9.954 1.00 0.36 C ATOM 255 C ARG A 16 7.772 -1.314 -11.168 1.00 0.57 C ATOM 256 O ARG A 16 8.756 -0.659 -11.475 1.00 -0.57 O ATOM 257 CB ARG A 16 7.626 -1.525 -8.685 1.00 0.00 C ATOM 258 CG ARG A 16 7.854 -0.471 -7.574 1.00 0.00 C ATOM 259 CD ARG A 16 9.033 0.472 -7.922 1.00 0.33 C ATOM 260 NE ARG A 16 9.501 1.123 -6.703 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.283 0.546 -5.819 1.00 1.20 C ATOM 262 NH1 ARG A 16 10.705 -0.691 -5.916 1.00 -0.97 N ATOM 263 NH2 ARG A 16 10.663 1.246 -4.781 1.00 -0.97 N ATOM 0 H ARG A 16 5.176 -1.888 -9.412 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.009 0.163 -9.851 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.990 -2.322 -8.300 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.580 -1.980 -8.951 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.946 0.116 -7.435 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.056 -0.975 -6.629 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.844 -0.094 -8.381 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.715 1.219 -8.649 1.00 0.33 H new ATOM 0 HE ARG A 16 9.204 2.083 -6.527 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 10.427 -1.264 -6.713 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 11.312 -1.081 -5.195 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 10.352 2.212 -4.676 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 11.270 0.826 -4.077 1.00 -0.97 H new ATOM 277 N LYS A 17 7.350 -2.372 -11.878 1.00 -0.73 N ATOM 278 CA LYS A 17 8.008 -2.695 -13.136 1.00 0.36 C ATOM 279 C LYS A 17 7.732 -1.662 -14.201 1.00 0.57 C ATOM 280 O LYS A 17 8.461 -1.620 -15.179 1.00 -0.57 O ATOM 281 CB LYS A 17 7.511 -4.066 -13.658 1.00 0.00 C ATOM 282 CG LYS A 17 8.193 -5.209 -12.869 1.00 0.00 C ATOM 283 CD LYS A 17 7.945 -6.595 -13.527 1.00 0.00 C ATOM 284 CE LYS A 17 7.270 -7.617 -12.577 1.00 0.50 C ATOM 285 NZ LYS A 17 7.647 -8.995 -12.957 1.00 -0.85 N ATOM 0 H LYS A 17 6.586 -2.992 -11.610 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.079 -2.719 -12.936 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.428 -4.135 -13.552 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.734 -4.163 -14.721 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.265 -5.021 -12.811 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.816 -5.220 -11.846 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.319 -6.463 -14.410 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.897 -7.002 -13.869 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.570 -7.421 -11.548 1.00 0.50 H new ATOM 0 HE3 LYS A 17 6.187 -7.504 -12.620 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 7.188 -9.671 -12.313 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 7.339 -9.183 -13.932 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 8.679 -9.102 -12.893 1.00 -0.85 H new ATOM 299 N ARG A 18 6.685 -0.828 -14.054 1.00 -0.73 N ATOM 300 CA ARG A 18 6.363 0.101 -15.121 1.00 0.36 C ATOM 301 C ARG A 18 7.445 1.164 -15.144 1.00 0.57 C ATOM 302 O ARG A 18 7.453 2.037 -14.294 1.00 -0.57 O ATOM 303 CB ARG A 18 4.921 0.692 -14.997 1.00 0.00 C ATOM 304 CG ARG A 18 4.010 0.369 -16.211 1.00 0.00 C ATOM 305 CD ARG A 18 4.491 1.070 -17.508 1.00 0.33 C ATOM 306 NE ARG A 18 4.186 0.312 -18.714 1.00 -0.84 N ATOM 307 CZ ARG A 18 4.795 0.504 -19.862 1.00 1.20 C ATOM 308 NH1 ARG A 18 5.684 1.444 -20.072 1.00 -0.97 N ATOM 309 NH2 ARG A 18 4.498 -0.291 -20.858 1.00 -0.97 N ATOM 0 H ARG A 18 6.077 -0.787 -13.236 1.00 -0.73 H new ATOM 0 HA ARG A 18 6.348 -0.423 -16.077 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.455 0.304 -14.091 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.989 1.774 -14.883 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.988 -0.709 -16.370 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.989 0.680 -15.990 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.025 2.053 -17.577 1.00 0.33 H new ATOM 0 HD3 ARG A 18 5.568 1.230 -17.449 1.00 0.33 H new ATOM 0 HE ARG A 18 3.462 -0.405 -18.665 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 5.940 2.081 -19.318 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 6.120 1.538 -20.989 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 3.811 -1.034 -20.730 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 4.954 -0.168 -21.762 1.00 -0.97 H new ATOM 323 N LEU A 19 8.382 1.107 -16.113 1.00 -0.73 N ATOM 324 CA LEU A 19 9.385 2.157 -16.265 1.00 0.36 C ATOM 325 C LEU A 19 8.794 3.551 -16.340 1.00 0.57 C ATOM 326 O LEU A 19 9.472 4.499 -15.977 1.00 -0.57 O ATOM 327 CB LEU A 19 10.293 1.909 -17.507 1.00 0.00 C ATOM 328 CG LEU A 19 9.561 1.768 -18.886 1.00 0.00 C ATOM 329 CD1 LEU A 19 10.341 2.494 -20.016 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.359 0.293 -19.349 1.00 0.00 C ATOM 0 H LEU A 19 8.457 0.349 -16.791 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.988 2.107 -15.359 1.00 0.36 H new ATOM 0 HB2 LEU A 19 11.005 2.731 -17.580 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.871 1.002 -17.332 1.00 0.00 H new ATOM 0 HG LEU A 19 8.584 2.220 -18.717 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.807 2.377 -20.959 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.427 3.554 -19.776 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.337 2.061 -20.107 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.846 0.281 -20.311 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.329 -0.193 -19.449 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.760 -0.241 -18.611 1.00 0.00 H new ATOM 342 N LYS A 20 7.544 3.705 -16.818 1.00 -0.73 N ATOM 343 CA LYS A 20 6.942 5.018 -16.995 1.00 0.36 C ATOM 344 C LYS A 20 5.484 4.870 -16.673 1.00 0.57 C ATOM 345 O LYS A 20 5.076 3.774 -16.332 1.00 -0.57 O ATOM 346 CB LYS A 20 7.035 5.403 -18.489 1.00 0.00 C ATOM 347 CG LYS A 20 8.472 5.772 -18.908 1.00 0.00 C ATOM 348 CD LYS A 20 8.490 5.961 -20.447 1.00 0.00 C ATOM 349 CE LYS A 20 9.498 7.031 -20.937 1.00 0.50 C ATOM 350 NZ LYS A 20 10.881 6.531 -21.088 1.00 -0.85 N ATOM 0 H LYS A 20 6.940 2.928 -17.086 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.435 5.763 -16.370 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.683 4.571 -19.099 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.373 6.246 -18.687 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.792 6.686 -18.408 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.168 4.987 -18.612 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.730 5.008 -20.917 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.490 6.238 -20.781 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.158 7.423 -21.895 1.00 0.50 H new ATOM 0 HE3 LYS A 20 9.499 7.864 -20.234 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 11.495 7.303 -21.418 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 11.226 6.182 -20.171 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 10.896 5.756 -21.781 1.00 -0.85 H new ATOM 364 N CYS A 21 4.682 5.943 -16.765 1.00 -0.73 N ATOM 365 CA CYS A 21 3.281 5.814 -16.410 1.00 0.36 C ATOM 366 C CYS A 21 2.458 5.184 -17.509 1.00 0.57 C ATOM 367 O CYS A 21 2.761 5.409 -18.669 1.00 -0.57 O ATOM 368 CB CYS A 21 2.815 7.247 -16.096 1.00 0.05 C ATOM 369 SG CYS A 21 1.145 7.162 -15.476 1.00 -1.05 S ATOM 0 H CYS A 21 4.975 6.871 -17.071 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.150 5.146 -15.559 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.472 7.708 -15.358 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.857 7.866 -16.992 1.00 0.05 H new ATOM 0 HG CYS A 21 0.892 8.221 -14.765 1.00 -1.05 H new ATOM 374 N PHE A 22 1.401 4.408 -17.171 1.00 -0.73 N ATOM 375 CA PHE A 22 0.561 3.794 -18.199 1.00 0.36 C ATOM 376 C PHE A 22 -0.637 4.647 -18.554 1.00 0.57 C ATOM 377 O PHE A 22 -1.603 4.129 -19.089 1.00 -0.57 O ATOM 378 CB PHE A 22 0.129 2.397 -17.679 1.00 0.14 C ATOM 379 CG PHE A 22 -0.022 1.361 -18.798 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.067 1.076 -19.626 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -1.229 0.683 -18.995 1.00 -0.15 C ATOM 382 CE1 PHE A 22 0.940 0.157 -20.668 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -1.329 -0.299 -19.983 1.00 -0.15 C ATOM 384 CZ PHE A 22 -0.243 -0.568 -20.818 1.00 -0.15 C ATOM 0 H PHE A 22 1.122 4.202 -16.212 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.131 3.698 -19.123 1.00 0.36 H new ATOM 0 HB2 PHE A 22 0.865 2.040 -16.958 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.818 2.490 -17.148 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.013 1.570 -19.458 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -2.086 0.919 -18.382 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 1.757 0.007 -21.358 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -2.249 -0.852 -20.101 1.00 -0.15 H new ATOM 0 HZ PHE A 22 -0.318 -1.333 -21.576 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.569 5.962 -18.261 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.653 6.891 -18.546 1.00 0.36 C ATOM 396 C ARG A 23 -1.091 8.098 -19.259 1.00 0.57 C ATOM 397 O ARG A 23 -1.561 8.383 -20.348 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.367 7.238 -17.218 1.00 0.00 C ATOM 399 CG ARG A 23 -3.399 8.384 -17.403 1.00 0.00 C ATOM 400 CD ARG A 23 -4.811 8.103 -16.808 1.00 0.33 C ATOM 401 NE ARG A 23 -5.001 8.645 -15.467 1.00 -0.84 N ATOM 402 CZ ARG A 23 -6.177 8.832 -14.911 1.00 1.20 C ATOM 403 NH1 ARG A 23 -7.301 8.466 -15.475 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -6.237 9.405 -13.735 1.00 -0.97 N ATOM 0 H ARG A 23 0.242 6.397 -17.821 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.399 6.452 -19.209 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.872 6.352 -16.834 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.627 7.531 -16.473 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.001 9.288 -16.943 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.505 8.589 -18.468 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.566 8.526 -17.471 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.977 7.026 -16.782 1.00 0.33 H new ATOM 0 HE ARG A 23 -4.171 8.894 -14.929 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -7.289 8.013 -16.389 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -8.188 8.634 -15.001 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -5.380 9.698 -13.266 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -7.141 9.558 -13.288 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.097 8.811 -18.689 1.00 -0.73 N ATOM 419 CA CYS A 24 0.531 9.914 -19.409 1.00 0.36 C ATOM 420 C CYS A 24 1.915 9.559 -19.926 1.00 0.57 C ATOM 421 O CYS A 24 2.518 10.402 -20.570 1.00 -0.57 O ATOM 422 CB CYS A 24 0.570 11.130 -18.456 1.00 0.05 C ATOM 423 SG CYS A 24 1.715 10.776 -17.115 1.00 -1.05 S ATOM 0 H CYS A 24 0.274 8.641 -17.754 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.053 10.148 -20.299 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.885 12.023 -18.996 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.425 11.331 -18.060 1.00 0.05 H new ATOM 0 HG CYS A 24 1.071 10.766 -15.986 1.00 -1.05 H new ATOM 428 N GLY A 25 2.462 8.344 -19.690 1.00 -0.73 N ATOM 429 CA GLY A 25 3.792 8.033 -20.207 1.00 0.36 C ATOM 430 C GLY A 25 4.888 8.953 -19.728 1.00 0.57 C ATOM 431 O GLY A 25 5.897 9.042 -20.410 1.00 -0.57 O ATOM 0 H GLY A 25 2.013 7.595 -19.163 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 4.046 7.011 -19.926 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.760 8.065 -21.296 1.00 0.36 H new ATOM 435 N ALA A 26 4.736 9.621 -18.565 1.00 -0.73 N ATOM 436 CA ALA A 26 5.762 10.532 -18.080 1.00 0.36 C ATOM 437 C ALA A 26 6.654 9.806 -17.100 1.00 0.57 C ATOM 438 O ALA A 26 6.165 8.958 -16.370 1.00 -0.57 O ATOM 439 CB ALA A 26 5.103 11.759 -17.410 1.00 0.00 C ATOM 0 H ALA A 26 3.919 9.540 -17.960 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.367 10.881 -18.917 1.00 0.36 H new ATOM 0 HB1 ALA A 26 5.877 12.436 -17.049 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.477 12.277 -18.136 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.490 11.430 -16.571 1.00 0.00 H new ATOM 445 N ASP A 27 7.968 10.117 -17.087 1.00 -0.73 N ATOM 446 CA ASP A 27 8.879 9.404 -16.197 1.00 0.36 C ATOM 447 C ASP A 27 8.507 9.677 -14.756 1.00 0.57 C ATOM 448 O ASP A 27 7.879 10.685 -14.482 1.00 -0.57 O ATOM 449 CB ASP A 27 10.354 9.806 -16.452 1.00 -0.11 C ATOM 450 CG ASP A 27 11.323 8.736 -16.042 1.00 0.91 C ATOM 451 OD1 ASP A 27 11.054 8.042 -15.022 1.00 -0.90 O ATOM 452 OD2 ASP A 27 12.361 8.587 -16.744 1.00 -0.90 O ATOM 0 H ASP A 27 8.402 10.835 -17.667 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.785 8.337 -16.402 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.489 10.027 -17.511 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.577 10.722 -15.905 1.00 -0.11 H new ATOM 457 N LYS A 28 8.888 8.791 -13.816 1.00 -0.73 N ATOM 458 CA LYS A 28 8.417 8.933 -12.440 1.00 0.36 C ATOM 459 C LYS A 28 8.988 10.187 -11.832 1.00 0.57 C ATOM 460 O LYS A 28 8.244 10.991 -11.291 1.00 -0.57 O ATOM 461 CB LYS A 28 8.883 7.743 -11.562 1.00 0.00 C ATOM 462 CG LYS A 28 8.312 6.403 -12.088 1.00 0.00 C ATOM 463 CD LYS A 28 9.303 5.216 -11.977 1.00 0.00 C ATOM 464 CE LYS A 28 9.457 4.641 -10.542 1.00 0.50 C ATOM 465 NZ LYS A 28 10.535 5.262 -9.743 1.00 -0.85 N ATOM 0 H LYS A 28 9.503 7.994 -13.983 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.328 8.968 -12.471 1.00 0.36 H new ATOM 0 HB2 LYS A 28 9.972 7.699 -11.553 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.562 7.899 -10.532 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.406 6.161 -11.532 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.022 6.526 -13.132 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.971 4.418 -12.641 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.281 5.541 -12.332 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.513 4.764 -10.012 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.646 3.570 -10.612 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 10.568 4.820 -8.802 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.447 5.123 -10.223 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 10.349 6.280 -9.641 1.00 -0.85 H new ATOM 479 N PHE A 29 10.325 10.347 -11.925 1.00 -0.73 N ATOM 480 CA PHE A 29 10.979 11.515 -11.348 1.00 0.36 C ATOM 481 C PHE A 29 11.293 12.475 -12.469 1.00 0.57 C ATOM 482 O PHE A 29 12.233 13.241 -12.342 1.00 -0.57 O ATOM 483 CB PHE A 29 12.268 11.050 -10.607 1.00 0.14 C ATOM 484 CG PHE A 29 12.271 11.532 -9.153 1.00 -0.14 C ATOM 485 CD1 PHE A 29 11.443 10.896 -8.225 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.089 12.589 -8.742 1.00 -0.15 C ATOM 487 CE1 PHE A 29 11.445 11.297 -6.888 1.00 -0.15 C ATOM 488 CE2 PHE A 29 13.093 12.989 -7.403 1.00 -0.15 C ATOM 489 CZ PHE A 29 12.273 12.344 -6.476 1.00 -0.15 C ATOM 0 H PHE A 29 10.953 9.689 -12.387 1.00 -0.73 H new ATOM 0 HA PHE A 29 10.339 12.021 -10.625 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.334 9.962 -10.633 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.147 11.435 -11.123 1.00 0.14 H new ATOM 0 HD1 PHE A 29 10.798 10.090 -8.543 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 13.717 13.096 -9.459 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 10.807 10.799 -6.173 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 13.732 13.799 -7.085 1.00 -0.15 H new ATOM 0 HZ PHE A 29 12.279 12.654 -5.441 1.00 -0.15 H new ATOM 499 N ASP A 30 10.557 12.430 -13.603 1.00 -0.73 N ATOM 500 CA ASP A 30 10.908 13.261 -14.752 1.00 0.36 C ATOM 501 C ASP A 30 12.307 13.033 -15.296 1.00 0.57 C ATOM 502 O ASP A 30 12.631 13.661 -16.290 1.00 -0.57 O ATOM 503 CB ASP A 30 10.612 14.758 -14.475 1.00 -0.11 C ATOM 504 CG ASP A 30 9.145 15.098 -14.548 1.00 0.91 C ATOM 505 OD1 ASP A 30 8.400 14.476 -15.354 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.720 16.018 -13.800 1.00 -0.90 O ATOM 0 H ASP A 30 9.737 11.838 -13.736 1.00 -0.73 H new ATOM 0 HA ASP A 30 10.255 12.933 -15.561 1.00 0.36 H new ATOM 0 HB2 ASP A 30 10.990 15.019 -13.487 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 11.156 15.368 -15.196 1.00 -0.11 H new