USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 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 -173:sc= 0.179 USER MOD Set 1.2: A 10 CYS SG : rot 140:sc= 0.218 USER MOD Set 1.3: A 14 ASN : amide:sc= 0.0261 K(o=0.36,f=-3.9!) USER MOD Set 1.4: A 21 CYS SG : rot 174:sc= -0.175 USER MOD Set 1.5: A 24 CYS SG : rot -130:sc= 0.113 USER MOD Single : A 8 ASN :FLIP amide:sc= 0.308 F(o=-0.81,f=0.31) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.369 USER MOD Single : A 13 ASN : amide:sc= -0.201 K(o=-0.2,f=-4.8!) 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 -3.954 6.474 1.619 1.00 0.00 N ATOM 65 CA ASP A 4 -3.609 5.051 1.653 1.00 0.00 C ATOM 66 C ASP A 4 -4.318 4.199 0.618 1.00 0.00 C ATOM 67 O ASP A 4 -5.328 4.637 0.091 1.00 0.00 O ATOM 68 CB ASP A 4 -3.944 4.523 3.072 1.00 0.00 C ATOM 69 CG ASP A 4 -5.307 4.981 3.525 1.00 0.00 C ATOM 70 OD1 ASP A 4 -6.261 4.925 2.704 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -5.436 5.403 4.706 1.00 -0.50 O ATOM 0 HA ASP A 4 -2.549 4.971 1.412 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.906 3.434 3.074 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.189 4.870 3.778 1.00 0.00 H new ATOM 76 N TRP A 5 -3.797 2.980 0.321 1.00 0.00 N ATOM 77 CA TRP A 5 -4.363 2.135 -0.734 1.00 0.00 C ATOM 78 C TRP A 5 -4.615 0.729 -0.244 1.00 0.00 C ATOM 79 O TRP A 5 -3.919 0.311 0.665 1.00 0.00 O ATOM 80 CB TRP A 5 -3.392 2.057 -1.942 1.00 0.00 C ATOM 81 CG TRP A 5 -1.952 1.808 -1.560 1.00 0.00 C ATOM 82 CD1 TRP A 5 -1.034 2.762 -1.348 1.00 0.00 C ATOM 83 CD2 TRP A 5 -1.244 0.488 -1.375 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.121 2.214 -1.073 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.054 0.870 -1.104 1.00 0.00 C ATOM 86 CE3 TRP A 5 -1.603 -0.858 -1.437 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.079 -0.060 -0.925 1.00 0.00 C ATOM 88 CZ3 TRP A 5 -0.582 -1.803 -1.290 1.00 0.00 C ATOM 89 CH2 TRP A 5 0.745 -1.409 -1.080 1.00 0.00 C ATOM 0 H TRP A 5 -2.993 2.574 0.799 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.309 2.588 -1.032 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.723 1.261 -2.609 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -3.452 2.989 -2.503 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.221 3.825 -1.397 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.969 2.740 -0.861 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.629 -1.159 -1.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.084 0.248 -0.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.822 -2.855 -1.339 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.522 -2.158 -1.037 1.00 0.00 H new ATOM 100 N LEU A 6 -5.592 -0.004 -0.845 1.00 0.00 N ATOM 101 CA LEU A 6 -5.816 -1.394 -0.448 1.00 0.00 C ATOM 102 C LEU A 6 -4.941 -2.294 -1.282 1.00 0.00 C ATOM 103 O LEU A 6 -4.801 -2.043 -2.469 1.00 0.00 O ATOM 104 CB LEU A 6 -7.265 -1.945 -0.615 1.00 0.00 C ATOM 105 CG LEU A 6 -8.166 -1.745 0.640 1.00 0.00 C ATOM 106 CD1 LEU A 6 -8.746 -0.311 0.690 1.00 0.00 C ATOM 107 CD2 LEU A 6 -9.323 -2.776 0.634 1.00 0.00 C ATOM 0 H LEU A 6 -6.210 0.342 -1.579 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.592 -1.394 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.733 -1.454 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.214 -3.009 -0.848 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.548 -1.896 1.525 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.370 -0.202 1.577 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.930 0.410 0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.347 -0.130 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.947 -2.628 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.926 -2.641 -0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.911 -3.785 0.647 1.00 0.00 H new ATOM 119 N CYS A 7 -4.367 -3.354 -0.669 1.00 0.00 N ATOM 120 CA CYS A 7 -3.528 -4.282 -1.424 1.00 0.00 C ATOM 121 C CYS A 7 -4.425 -5.149 -2.264 1.00 0.00 C ATOM 122 O CYS A 7 -5.588 -5.283 -1.916 1.00 0.00 O ATOM 123 CB CYS A 7 -2.701 -5.117 -0.409 1.00 0.00 C ATOM 124 SG CYS A 7 -1.448 -6.229 -1.103 1.00 -1.00 S ATOM 0 H CYS A 7 -4.471 -3.576 0.321 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.836 -3.763 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.204 -4.428 0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.393 -5.713 0.186 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.937 -6.954 -0.153 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.893 -5.740 -3.361 1.00 0.00 N ATOM 130 CA ASN A 8 -4.680 -6.668 -4.174 1.00 0.00 C ATOM 131 C ASN A 8 -4.184 -8.073 -3.923 1.00 0.00 C ATOM 132 O ASN A 8 -4.069 -8.860 -4.848 1.00 0.00 O ATOM 133 CB ASN A 8 -4.610 -6.256 -5.665 1.00 0.00 C ATOM 134 CG ASN A 8 -3.182 -6.194 -6.159 1.00 0.00 C ATOM 135 OD1 ASN A 8 -2.652 -5.013 -6.535 1.00 0.00 O flip ATOM 136 ND2 ASN A 8 -2.528 -7.226 -6.205 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.940 -5.588 -3.690 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.733 -6.634 -3.895 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.173 -6.969 -6.267 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.084 -5.283 -5.797 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.948 -8.109 -5.916 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.562 -7.204 -6.533 1.00 0.00 H new ATOM 143 N LYS A 9 -3.890 -8.384 -2.643 1.00 0.00 N ATOM 144 CA LYS A 9 -3.342 -9.685 -2.281 1.00 0.00 C ATOM 145 C LYS A 9 -3.866 -10.039 -0.903 1.00 0.00 C ATOM 146 O LYS A 9 -4.547 -11.046 -0.793 1.00 0.00 O ATOM 147 CB LYS A 9 -1.793 -9.583 -2.389 1.00 0.00 C ATOM 148 CG LYS A 9 -1.107 -10.869 -2.918 1.00 0.00 C ATOM 149 CD LYS A 9 -1.245 -12.062 -1.937 1.00 0.00 C ATOM 150 CE LYS A 9 -0.454 -13.309 -2.418 1.00 0.00 C ATOM 151 NZ LYS A 9 -1.026 -13.948 -3.623 1.00 1.00 N ATOM 0 H LYS A 9 -4.026 -7.749 -1.856 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.648 -10.496 -2.942 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.540 -8.752 -3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.386 -9.346 -1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.544 -11.141 -3.879 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.050 -10.667 -3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.887 -11.764 -0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.298 -12.321 -1.828 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.575 -13.017 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.421 -14.041 -1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.448 -14.772 -3.887 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.999 -14.257 -3.423 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -1.034 -13.265 -4.408 1.00 1.00 H new ATOM 165 N CYS A 10 -3.586 -9.211 0.136 1.00 0.00 N ATOM 166 CA CYS A 10 -4.175 -9.414 1.461 1.00 0.00 C ATOM 167 C CYS A 10 -5.226 -8.384 1.830 1.00 0.00 C ATOM 168 O CYS A 10 -5.703 -8.429 2.953 1.00 0.00 O ATOM 169 CB CYS A 10 -3.045 -9.360 2.514 1.00 0.00 C ATOM 170 SG CYS A 10 -2.381 -7.670 2.551 1.00 -1.00 S ATOM 0 H CYS A 10 -2.961 -8.408 0.071 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.675 -10.382 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.427 -9.639 3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.258 -10.072 2.264 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.140 -7.325 3.781 1.00 -1.00 H new ATOM 175 N CYS A 11 -5.620 -7.455 0.931 1.00 0.00 N ATOM 176 CA CYS A 11 -6.727 -6.549 1.222 1.00 0.00 C ATOM 177 C CYS A 11 -6.532 -5.663 2.435 1.00 0.00 C ATOM 178 O CYS A 11 -7.527 -5.325 3.055 1.00 0.00 O ATOM 179 CB CYS A 11 -8.004 -7.425 1.323 1.00 0.00 C ATOM 180 SG CYS A 11 -9.517 -6.493 0.926 1.00 0.00 S ATOM 0 H CYS A 11 -5.189 -7.322 0.016 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.805 -5.821 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.914 -8.273 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.084 -7.831 2.331 1.00 0.00 H new ATOM 0 HG CYS A 11 -10.549 -7.278 1.026 1.00 0.00 H new ATOM 186 N LEU A 12 -5.281 -5.268 2.781 1.00 0.00 N ATOM 187 CA LEU A 12 -5.047 -4.403 3.942 1.00 0.00 C ATOM 188 C LEU A 12 -4.803 -2.985 3.474 1.00 0.00 C ATOM 189 O LEU A 12 -4.232 -2.809 2.410 1.00 0.00 O ATOM 190 CB LEU A 12 -3.869 -4.982 4.776 1.00 0.00 C ATOM 191 CG LEU A 12 -3.563 -4.213 6.098 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.709 -5.092 7.044 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.820 -2.865 5.872 1.00 0.00 C ATOM 0 H LEU A 12 -4.437 -5.535 2.275 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.921 -4.374 4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.091 -6.021 5.020 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.971 -4.985 4.158 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.532 -3.987 6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.503 -4.543 7.963 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.253 -6.006 7.282 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.769 -5.346 6.554 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.639 -2.384 6.833 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.868 -3.053 5.376 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.431 -2.213 5.249 1.00 0.00 H new ATOM 205 N ASN A 13 -5.239 -1.972 4.259 1.00 0.00 N ATOM 206 CA ASN A 13 -5.069 -0.574 3.861 1.00 0.00 C ATOM 207 C ASN A 13 -3.672 -0.076 4.163 1.00 0.00 C ATOM 208 O ASN A 13 -3.424 0.303 5.297 1.00 0.00 O ATOM 209 CB ASN A 13 -6.115 0.265 4.644 1.00 0.00 C ATOM 210 CG ASN A 13 -6.086 1.705 4.213 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.634 2.544 4.977 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.572 2.003 2.991 1.00 0.00 N ATOM 0 H ASN A 13 -5.704 -2.104 5.157 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.216 -0.479 2.785 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.111 -0.146 4.481 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.913 0.198 5.713 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.574 2.969 2.665 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.938 1.262 2.393 1.00 0.00 H new ATOM 219 N ASN A 14 -2.741 -0.063 3.179 1.00 0.00 N ATOM 220 CA ASN A 14 -1.354 0.300 3.468 1.00 0.00 C ATOM 221 C ASN A 14 -1.113 1.759 3.199 1.00 0.00 C ATOM 222 O ASN A 14 -1.781 2.307 2.338 1.00 0.00 O ATOM 223 CB ASN A 14 -0.370 -0.528 2.609 1.00 0.00 C ATOM 224 CG ASN A 14 -0.641 -1.975 2.919 1.00 0.00 C ATOM 225 OD1 ASN A 14 -0.053 -2.492 3.854 1.00 0.00 O ATOM 226 ND2 ASN A 14 -1.546 -2.648 2.181 1.00 0.00 N ATOM 0 H ASN A 14 -2.929 -0.296 2.204 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.182 0.088 4.523 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.517 -0.325 1.548 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.662 -0.268 2.844 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.758 -3.622 2.398 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.019 -2.183 1.406 1.00 0.00 H new ATOM 233 N PHE A 15 -0.165 2.404 3.920 1.00 0.00 N ATOM 234 CA PHE A 15 0.027 3.834 3.713 1.00 0.00 C ATOM 235 C PHE A 15 0.452 4.129 2.300 1.00 0.00 C ATOM 236 O PHE A 15 1.021 3.272 1.644 1.00 0.00 O ATOM 237 CB PHE A 15 1.053 4.492 4.673 1.00 0.00 C ATOM 238 CG PHE A 15 0.443 4.774 6.050 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.587 5.714 6.165 1.00 0.00 C ATOM 240 CD2 PHE A 15 0.906 4.125 7.195 1.00 0.00 C ATOM 241 CE1 PHE A 15 -1.169 5.981 7.404 1.00 0.00 C ATOM 242 CE2 PHE A 15 0.337 4.404 8.441 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.712 5.321 8.545 1.00 0.00 C ATOM 0 H PHE A 15 0.445 1.972 4.614 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.950 4.268 3.927 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.917 3.838 4.785 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.413 5.424 4.237 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.934 6.237 5.287 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.707 3.404 7.118 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.973 6.698 7.480 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.709 3.909 9.326 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.167 5.518 9.504 1.00 0.00 H new ATOM 253 N ARG A 16 0.171 5.367 1.838 1.00 0.00 N ATOM 254 CA ARG A 16 0.600 5.763 0.506 1.00 0.00 C ATOM 255 C ARG A 16 2.090 5.953 0.486 1.00 0.00 C ATOM 256 O ARG A 16 2.703 5.592 -0.506 1.00 0.00 O ATOM 257 CB ARG A 16 -0.185 7.004 0.022 1.00 0.00 C ATOM 258 CG ARG A 16 0.338 7.516 -1.342 1.00 0.00 C ATOM 259 CD ARG A 16 -0.676 8.480 -2.011 1.00 0.00 C ATOM 260 NE ARG A 16 -1.373 7.809 -3.107 1.00 0.00 N ATOM 261 CZ ARG A 16 -0.836 7.598 -4.289 1.00 1.00 C ATOM 262 NH1 ARG A 16 0.396 7.930 -4.597 1.00 0.00 N ATOM 263 NH2 ARG A 16 -1.565 7.016 -5.212 1.00 0.00 N ATOM 0 H ARG A 16 -0.337 6.081 2.360 1.00 0.00 H new ATOM 0 HA ARG A 16 0.372 4.970 -0.206 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.243 6.755 -0.064 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.104 7.798 0.764 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.290 8.028 -1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.527 6.669 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.398 8.828 -1.272 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.156 9.360 -2.388 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.327 7.487 -2.946 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.993 8.378 -3.901 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.757 7.740 -5.532 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.524 6.739 -5.004 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.172 6.841 -6.137 1.00 0.00 H new ATOM 277 N LYS A 17 2.697 6.493 1.564 1.00 0.00 N ATOM 278 CA LYS A 17 4.150 6.607 1.572 1.00 0.00 C ATOM 279 C LYS A 17 4.780 5.282 1.223 1.00 0.00 C ATOM 280 O LYS A 17 5.769 5.260 0.508 1.00 0.00 O ATOM 281 CB LYS A 17 4.714 7.123 2.924 1.00 0.00 C ATOM 282 CG LYS A 17 4.886 6.014 3.992 1.00 0.00 C ATOM 283 CD LYS A 17 5.365 6.605 5.349 1.00 0.00 C ATOM 284 CE LYS A 17 5.775 5.491 6.352 1.00 0.00 C ATOM 285 NZ LYS A 17 7.011 5.854 7.080 1.00 1.00 N ATOM 0 H LYS A 17 2.222 6.839 2.398 1.00 0.00 H new ATOM 0 HA LYS A 17 4.407 7.351 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.679 7.597 2.747 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.048 7.892 3.316 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.939 5.493 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.607 5.276 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.212 7.269 5.177 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.569 7.210 5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.967 5.324 7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.927 4.554 5.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.260 5.092 7.742 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 7.787 5.990 6.401 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 6.856 6.736 7.609 1.00 1.00 H new ATOM 299 N ARG A 18 4.208 4.161 1.716 1.00 0.00 N ATOM 300 CA ARG A 18 4.815 2.873 1.424 1.00 0.00 C ATOM 301 C ARG A 18 4.479 2.504 0.002 1.00 0.00 C ATOM 302 O ARG A 18 3.302 2.443 -0.318 1.00 0.00 O ATOM 303 CB ARG A 18 4.301 1.742 2.349 1.00 0.00 C ATOM 304 CG ARG A 18 4.749 1.925 3.825 1.00 0.00 C ATOM 305 CD ARG A 18 5.623 0.740 4.313 1.00 0.00 C ATOM 306 NE ARG A 18 6.813 0.548 3.484 1.00 0.00 N ATOM 307 CZ ARG A 18 7.914 1.261 3.590 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.071 2.240 4.449 1.00 0.00 N ATOM 309 NH2 ARG A 18 8.915 0.978 2.789 1.00 0.00 N ATOM 0 H ARG A 18 3.366 4.132 2.291 1.00 0.00 H new ATOM 0 HA ARG A 18 5.889 2.971 1.585 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.212 1.709 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.664 0.783 1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.310 2.854 3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.870 2.015 4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.927 0.917 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.028 -0.173 4.308 1.00 0.00 H new ATOM 0 HE ARG A 18 6.788 -0.187 2.777 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.313 2.487 5.085 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.951 2.755 4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.826 0.223 2.109 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.782 1.513 2.847 1.00 0.00 H new ATOM 323 N LEU A 19 5.490 2.241 -0.852 1.00 0.00 N ATOM 324 CA LEU A 19 5.194 1.687 -2.172 1.00 0.00 C ATOM 325 C LEU A 19 4.740 0.255 -2.016 1.00 0.00 C ATOM 326 O LEU A 19 3.897 -0.164 -2.795 1.00 0.00 O ATOM 327 CB LEU A 19 6.463 1.710 -3.068 1.00 0.00 C ATOM 328 CG LEU A 19 6.876 3.160 -3.469 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.383 3.208 -3.839 1.00 0.00 C ATOM 330 CD2 LEU A 19 6.040 3.675 -4.672 1.00 0.00 C ATOM 0 H LEU A 19 6.478 2.399 -0.655 1.00 0.00 H new ATOM 0 HA LEU A 19 4.414 2.289 -2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.288 1.232 -2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.280 1.124 -3.969 1.00 0.00 H new ATOM 0 HG LEU A 19 6.686 3.804 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.657 4.226 -4.117 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.978 2.893 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.573 2.539 -4.678 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.353 4.688 -4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.196 3.021 -5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.983 3.678 -4.406 1.00 0.00 H new ATOM 342 N LYS A 20 5.294 -0.499 -1.034 1.00 0.00 N ATOM 343 CA LYS A 20 4.957 -1.915 -0.895 1.00 0.00 C ATOM 344 C LYS A 20 4.005 -2.153 0.244 1.00 0.00 C ATOM 345 O LYS A 20 3.808 -1.279 1.069 1.00 0.00 O ATOM 346 CB LYS A 20 6.264 -2.727 -0.727 1.00 0.00 C ATOM 347 CG LYS A 20 7.017 -2.764 -2.084 1.00 0.00 C ATOM 348 CD LYS A 20 8.552 -2.696 -1.892 1.00 0.00 C ATOM 349 CE LYS A 20 9.275 -2.902 -3.247 1.00 0.00 C ATOM 350 NZ LYS A 20 10.598 -2.246 -3.257 1.00 1.00 N ATOM 0 H LYS A 20 5.961 -0.149 -0.346 1.00 0.00 H new ATOM 0 HA LYS A 20 4.441 -2.248 -1.795 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.892 -2.274 0.040 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.037 -3.740 -0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.758 -3.678 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.691 -1.929 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.829 -1.731 -1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.870 -3.460 -1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.394 -3.968 -3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.662 -2.500 -4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.056 -2.402 -4.177 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 10.480 -1.225 -3.098 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.191 -2.648 -2.503 1.00 1.00 H new ATOM 364 N CYS A 21 3.389 -3.353 0.279 1.00 0.00 N ATOM 365 CA CYS A 21 2.424 -3.636 1.329 1.00 0.00 C ATOM 366 C CYS A 21 3.177 -3.878 2.611 1.00 0.00 C ATOM 367 O CYS A 21 4.323 -4.291 2.531 1.00 0.00 O ATOM 368 CB CYS A 21 1.598 -4.881 0.922 1.00 0.00 C ATOM 369 SG CYS A 21 0.373 -5.277 2.190 1.00 -1.00 S ATOM 0 H CYS A 21 3.543 -4.109 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 21 1.740 -2.800 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.098 -4.697 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.263 -5.732 0.773 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.386 -6.246 1.772 1.00 -1.00 H new ATOM 374 N PHE A 22 2.544 -3.636 3.784 1.00 0.00 N ATOM 375 CA PHE A 22 3.188 -3.903 5.066 1.00 0.00 C ATOM 376 C PHE A 22 2.547 -5.123 5.677 1.00 0.00 C ATOM 377 O PHE A 22 2.163 -5.113 6.836 1.00 0.00 O ATOM 378 CB PHE A 22 3.062 -2.624 5.926 1.00 0.00 C ATOM 379 CG PHE A 22 3.884 -2.680 7.222 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.278 -2.764 7.169 1.00 0.00 C ATOM 381 CD2 PHE A 22 3.249 -2.635 8.468 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.026 -2.856 8.343 1.00 0.00 C ATOM 383 CE2 PHE A 22 3.999 -2.695 9.645 1.00 0.00 C ATOM 384 CZ PHE A 22 5.388 -2.818 9.583 1.00 0.00 C ATOM 0 H PHE A 22 1.598 -3.260 3.856 1.00 0.00 H new ATOM 0 HA PHE A 22 4.250 -4.128 4.973 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.384 -1.765 5.337 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.013 -2.464 6.176 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.780 -2.758 6.213 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.173 -2.553 8.520 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.100 -2.957 8.292 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.504 -2.646 10.604 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.967 -2.884 10.492 1.00 0.00 H new ATOM 394 N ARG A 23 2.454 -6.191 4.856 1.00 0.00 N ATOM 395 CA ARG A 23 1.953 -7.480 5.324 1.00 0.00 C ATOM 396 C ARG A 23 2.520 -8.561 4.424 1.00 0.00 C ATOM 397 O ARG A 23 3.207 -9.429 4.936 1.00 0.00 O ATOM 398 CB ARG A 23 0.401 -7.562 5.368 1.00 0.00 C ATOM 399 CG ARG A 23 -0.048 -8.656 6.377 1.00 0.00 C ATOM 400 CD ARG A 23 -1.390 -9.367 6.044 1.00 0.00 C ATOM 401 NE ARG A 23 -2.622 -8.706 6.477 1.00 0.00 N ATOM 402 CZ ARG A 23 -3.084 -8.748 7.709 1.00 1.00 C ATOM 403 NH1 ARG A 23 -2.424 -9.272 8.717 1.00 0.00 N ATOM 404 NH2 ARG A 23 -4.272 -8.247 7.954 1.00 0.00 N ATOM 0 H ARG A 23 2.721 -6.176 3.872 1.00 0.00 H new ATOM 0 HA ARG A 23 2.280 -7.617 6.355 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.014 -6.597 5.658 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.013 -7.790 4.375 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.736 -9.410 6.440 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.133 -8.201 7.364 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.441 -9.503 4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.365 -10.361 6.490 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.154 -8.182 5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.500 -9.676 8.566 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.836 -9.275 9.650 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.818 -7.836 7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.649 -8.269 8.901 1.00 0.00 H new ATOM 418 N CYS A 24 2.253 -8.510 3.093 1.00 0.00 N ATOM 419 CA CYS A 24 2.816 -9.480 2.153 1.00 0.00 C ATOM 420 C CYS A 24 3.889 -8.892 1.257 1.00 0.00 C ATOM 421 O CYS A 24 4.341 -9.592 0.365 1.00 0.00 O ATOM 422 CB CYS A 24 1.658 -10.071 1.304 1.00 0.00 C ATOM 423 SG CYS A 24 0.823 -8.778 0.329 1.00 -1.00 S ATOM 0 H CYS A 24 1.653 -7.807 2.661 1.00 0.00 H new ATOM 0 HA CYS A 24 3.309 -10.262 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.049 -10.838 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.936 -10.558 1.959 1.00 0.00 H new ATOM 0 HG CYS A 24 -0.462 -8.862 0.507 1.00 -1.00 H new ATOM 428 N GLY A 25 4.335 -7.630 1.450 1.00 0.00 N ATOM 429 CA GLY A 25 5.403 -7.087 0.616 1.00 0.00 C ATOM 430 C GLY A 25 5.095 -6.973 -0.857 1.00 0.00 C ATOM 431 O GLY A 25 6.008 -6.623 -1.588 1.00 0.00 O ATOM 0 H GLY A 25 3.976 -6.992 2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.663 -6.097 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.286 -7.715 0.735 1.00 0.00 H new ATOM 435 N ALA A 26 3.857 -7.248 -1.325 1.00 0.00 N ATOM 436 CA ALA A 26 3.588 -7.137 -2.755 1.00 0.00 C ATOM 437 C ALA A 26 3.300 -5.696 -3.065 1.00 0.00 C ATOM 438 O ALA A 26 2.735 -5.033 -2.208 1.00 0.00 O ATOM 439 CB ALA A 26 2.369 -8.002 -3.158 1.00 0.00 C ATOM 0 H ALA A 26 3.064 -7.536 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 26 4.454 -7.491 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.190 -7.902 -4.228 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.570 -9.047 -2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.488 -7.668 -2.610 1.00 0.00 H new ATOM 445 N ASP A 27 3.682 -5.196 -4.260 1.00 0.00 N ATOM 446 CA ASP A 27 3.398 -3.799 -4.567 1.00 0.00 C ATOM 447 C ASP A 27 1.981 -3.696 -5.061 1.00 0.00 C ATOM 448 O ASP A 27 1.507 -4.645 -5.664 1.00 0.00 O ATOM 449 CB ASP A 27 4.393 -3.228 -5.605 1.00 0.00 C ATOM 450 CG ASP A 27 4.346 -1.721 -5.627 1.00 0.00 C ATOM 451 OD1 ASP A 27 3.331 -1.157 -6.117 1.00 -0.50 O ATOM 452 OD2 ASP A 27 5.327 -1.086 -5.156 1.00 -0.50 O ATOM 0 H ASP A 27 4.165 -5.719 -4.990 1.00 0.00 H new ATOM 0 HA ASP A 27 3.517 -3.202 -3.663 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.403 -3.560 -5.367 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.155 -3.617 -6.595 1.00 0.00 H new ATOM 457 N LYS A 28 1.298 -2.553 -4.826 1.00 0.00 N ATOM 458 CA LYS A 28 -0.039 -2.387 -5.385 1.00 0.00 C ATOM 459 C LYS A 28 -0.050 -2.608 -6.882 1.00 0.00 C ATOM 460 O LYS A 28 -1.107 -2.955 -7.383 1.00 0.00 O ATOM 461 CB LYS A 28 -0.621 -0.971 -5.125 1.00 0.00 C ATOM 462 CG LYS A 28 0.313 0.150 -5.660 1.00 0.00 C ATOM 463 CD LYS A 28 -0.434 1.435 -6.114 1.00 0.00 C ATOM 464 CE LYS A 28 -1.079 2.194 -4.932 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.184 3.630 -5.270 1.00 1.00 N ATOM 0 H LYS A 28 1.643 -1.767 -4.274 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.652 -3.135 -4.882 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.598 -0.887 -5.602 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.776 -0.834 -4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.028 0.414 -4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.887 -0.240 -6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.265 2.095 -6.627 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.207 1.167 -6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.067 1.786 -4.719 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.479 2.064 -4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.618 4.143 -4.476 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.235 4.014 -5.453 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.773 3.745 -6.119 1.00 1.00 H new ATOM 479 N PHE A 29 1.084 -2.410 -7.606 1.00 0.00 N ATOM 480 CA PHE A 29 1.081 -2.506 -9.064 1.00 0.00 C ATOM 481 C PHE A 29 1.991 -3.642 -9.475 1.00 0.00 C ATOM 482 O PHE A 29 2.613 -3.553 -10.520 1.00 0.00 O ATOM 483 CB PHE A 29 1.545 -1.130 -9.623 1.00 0.00 C ATOM 484 CG PHE A 29 0.655 -0.617 -10.762 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.571 -1.325 -11.964 1.00 0.00 C ATOM 486 CD2 PHE A 29 -0.071 0.570 -10.618 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.213 -0.845 -13.015 1.00 0.00 C ATOM 488 CE2 PHE A 29 -0.848 1.059 -11.672 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.920 0.350 -12.873 1.00 0.00 C ATOM 0 H PHE A 29 1.992 -2.187 -7.198 1.00 0.00 H new ATOM 0 HA PHE A 29 0.092 -2.724 -9.466 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.550 -0.398 -8.815 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.571 -1.216 -9.981 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.116 -2.250 -12.081 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.031 1.113 -9.685 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.272 -1.400 -13.940 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.392 1.985 -11.558 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.520 0.725 -13.689 1.00 0.00 H new ATOM 499 N ASP A 30 2.091 -4.722 -8.665 1.00 0.00 N ATOM 500 CA ASP A 30 3.022 -5.806 -8.977 1.00 0.00 C ATOM 501 C ASP A 30 4.467 -5.305 -9.037 1.00 0.00 C ATOM 502 O ASP A 30 5.244 -5.538 -8.113 1.00 0.00 O ATOM 503 CB ASP A 30 2.606 -6.602 -10.244 1.00 0.00 C ATOM 504 CG ASP A 30 1.923 -7.888 -9.861 1.00 0.00 C ATOM 505 OD1 ASP A 30 0.672 -7.881 -9.701 1.00 -0.50 O ATOM 506 OD2 ASP A 30 2.640 -8.915 -9.714 1.00 -0.50 O ATOM 0 H ASP A 30 1.548 -4.856 -7.812 1.00 0.00 H new ATOM 0 HA ASP A 30 2.971 -6.519 -8.154 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.937 -5.997 -10.857 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.486 -6.818 -10.850 1.00 0.00 H new