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 -171:sc= 0.202 USER MOD Set 1.2: A 10 CYS SG : rot -125:sc= 0.0337 USER MOD Set 1.3: A 14 ASN : amide:sc= 0.961 K(o=2,f=-2.8!) USER MOD Set 1.4: A 21 CYS SG : rot 18:sc= 0.519 USER MOD Set 1.5: A 24 CYS SG : rot -130:sc= 0.245 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= -0.638 K(o=-0.64,f=-5.8!) 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 -3.103 6.775 1.399 1.00 0.00 N ATOM 65 CA ASP A 4 -2.794 5.347 1.449 1.00 0.00 C ATOM 66 C ASP A 4 -3.490 4.511 0.398 1.00 0.00 C ATOM 67 O ASP A 4 -4.454 4.977 -0.190 1.00 0.00 O ATOM 68 CB ASP A 4 -3.213 4.827 2.849 1.00 0.00 C ATOM 69 CG ASP A 4 -4.620 5.240 3.200 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.480 5.317 2.283 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.875 5.493 4.408 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.727 5.246 1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.137 3.740 2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.523 5.210 3.601 1.00 0.00 H new ATOM 76 N TRP A 5 -3.003 3.268 0.161 1.00 0.00 N ATOM 77 CA TRP A 5 -3.564 2.428 -0.893 1.00 0.00 C ATOM 78 C TRP A 5 -3.808 1.030 -0.399 1.00 0.00 C ATOM 79 O TRP A 5 -3.172 0.638 0.565 1.00 0.00 O ATOM 80 CB TRP A 5 -2.600 2.362 -2.098 1.00 0.00 C ATOM 81 CG TRP A 5 -1.178 2.108 -1.677 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.271 3.057 -1.407 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.476 0.782 -1.500 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.877 2.507 -1.108 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.813 1.165 -1.184 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.844 -0.555 -1.604 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.836 0.233 -1.012 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.183 -1.500 -1.472 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.504 -1.108 -1.222 1.00 0.00 C ATOM 0 H TRP A 5 -2.236 2.843 0.682 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.512 2.873 -1.196 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.923 1.572 -2.776 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.651 3.299 -2.653 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.460 4.120 -1.433 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.715 3.029 -0.850 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.868 -0.850 -1.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.835 0.533 -0.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.049 -2.551 -1.565 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.282 -1.857 -1.191 1.00 0.00 H new ATOM 100 N LEU A 6 -4.730 0.288 -1.059 1.00 0.00 N ATOM 101 CA LEU A 6 -5.105 -1.035 -0.574 1.00 0.00 C ATOM 102 C LEU A 6 -4.356 -2.065 -1.381 1.00 0.00 C ATOM 103 O LEU A 6 -4.381 -1.977 -2.598 1.00 0.00 O ATOM 104 CB LEU A 6 -6.645 -1.186 -0.668 1.00 0.00 C ATOM 105 CG LEU A 6 -7.216 -2.312 0.246 1.00 0.00 C ATOM 106 CD1 LEU A 6 -8.259 -1.734 1.239 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.869 -3.431 -0.602 1.00 0.00 C ATOM 0 H LEU A 6 -5.210 0.586 -1.908 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.835 -1.178 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.112 -0.239 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.919 -1.394 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.386 -2.737 0.810 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.646 -2.536 1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.785 -0.978 1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.080 -1.282 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.260 -4.206 0.057 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.684 -3.012 -1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.123 -3.864 -1.269 1.00 0.00 H new ATOM 119 N CYS A 7 -3.671 -3.030 -0.728 1.00 0.00 N ATOM 120 CA CYS A 7 -2.828 -3.955 -1.481 1.00 0.00 C ATOM 121 C CYS A 7 -3.689 -4.864 -2.315 1.00 0.00 C ATOM 122 O CYS A 7 -4.841 -5.048 -1.962 1.00 0.00 O ATOM 123 CB CYS A 7 -1.956 -4.755 -0.483 1.00 0.00 C ATOM 124 SG CYS A 7 -0.654 -5.793 -1.187 1.00 -1.00 S ATOM 0 H CYS A 7 -3.689 -3.178 0.281 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.172 -3.409 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.492 -4.048 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.614 -5.391 0.109 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.136 -6.533 -0.252 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.133 -5.433 -3.411 1.00 0.00 N ATOM 130 CA ASN A 8 -3.894 -6.366 -4.239 1.00 0.00 C ATOM 131 C ASN A 8 -3.461 -7.790 -3.958 1.00 0.00 C ATOM 132 O ASN A 8 -3.635 -8.642 -4.815 1.00 0.00 O ATOM 133 CB ASN A 8 -3.758 -5.940 -5.730 1.00 0.00 C ATOM 134 CG ASN A 8 -5.102 -5.566 -6.309 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.643 -4.549 -5.903 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.673 -6.347 -7.249 1.00 0.00 N ATOM 0 H ASN A 8 -2.179 -5.260 -3.728 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.956 -6.333 -3.995 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.075 -5.094 -5.810 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.323 -6.756 -6.307 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.580 -6.094 -7.640 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.197 -7.191 -7.569 1.00 0.00 H new ATOM 143 N LYS A 9 -2.914 -8.053 -2.747 1.00 0.00 N ATOM 144 CA LYS A 9 -2.466 -9.389 -2.360 1.00 0.00 C ATOM 145 C LYS A 9 -3.090 -9.690 -1.017 1.00 0.00 C ATOM 146 O LYS A 9 -3.918 -10.583 -0.934 1.00 0.00 O ATOM 147 CB LYS A 9 -0.910 -9.462 -2.262 1.00 0.00 C ATOM 148 CG LYS A 9 -0.290 -10.509 -3.220 1.00 0.00 C ATOM 149 CD LYS A 9 -0.342 -10.035 -4.695 1.00 0.00 C ATOM 150 CE LYS A 9 -0.206 -11.208 -5.699 1.00 0.00 C ATOM 151 NZ LYS A 9 -1.461 -11.982 -5.837 1.00 1.00 N ATOM 0 H LYS A 9 -2.777 -7.345 -2.026 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.769 -10.119 -3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.491 -8.481 -2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.627 -9.703 -1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.745 -10.697 -2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.824 -11.454 -3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.283 -9.515 -4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.458 -9.316 -4.871 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.085 -10.816 -6.674 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.593 -11.873 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.319 -12.755 -6.519 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.727 -12.380 -4.914 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.219 -11.356 -6.176 1.00 1.00 H new ATOM 165 N CYS A 10 -2.693 -8.943 0.039 1.00 0.00 N ATOM 166 CA CYS A 10 -3.234 -9.166 1.376 1.00 0.00 C ATOM 167 C CYS A 10 -4.314 -8.178 1.760 1.00 0.00 C ATOM 168 O CYS A 10 -4.759 -8.226 2.895 1.00 0.00 O ATOM 169 CB CYS A 10 -2.055 -9.067 2.369 1.00 0.00 C ATOM 170 SG CYS A 10 -1.535 -7.329 2.451 1.00 -1.00 S ATOM 0 H CYS A 10 -2.006 -8.191 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.708 -10.147 1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.356 -9.422 3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.228 -9.697 2.043 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.264 -7.244 2.192 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.759 -7.282 0.852 1.00 0.00 N ATOM 176 CA CYS A 11 -5.877 -6.397 1.162 1.00 0.00 C ATOM 177 C CYS A 11 -5.680 -5.549 2.399 1.00 0.00 C ATOM 178 O CYS A 11 -6.662 -5.280 3.071 1.00 0.00 O ATOM 179 CB CYS A 11 -7.183 -7.225 1.247 1.00 0.00 C ATOM 180 SG CYS A 11 -7.320 -8.300 -0.218 1.00 0.00 S ATOM 0 H CYS A 11 -4.363 -7.162 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.943 -5.679 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.185 -7.828 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.044 -6.560 1.305 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.415 -8.996 -0.144 1.00 0.00 H new ATOM 186 N LEU A 12 -4.436 -5.112 2.703 1.00 0.00 N ATOM 187 CA LEU A 12 -4.205 -4.218 3.834 1.00 0.00 C ATOM 188 C LEU A 12 -4.077 -2.810 3.300 1.00 0.00 C ATOM 189 O LEU A 12 -3.495 -2.634 2.241 1.00 0.00 O ATOM 190 CB LEU A 12 -2.865 -4.572 4.534 1.00 0.00 C ATOM 191 CG LEU A 12 -2.663 -3.847 5.896 1.00 0.00 C ATOM 192 CD1 LEU A 12 -3.321 -4.633 7.059 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.160 -3.639 6.202 1.00 0.00 C ATOM 0 H LEU A 12 -3.596 -5.366 2.183 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.029 -4.313 4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.823 -5.649 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.039 -4.317 3.870 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.147 -2.874 5.812 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.161 -4.099 7.996 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.391 -4.729 6.874 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.874 -5.625 7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.051 -3.130 7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.660 -4.607 6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.709 -3.033 5.416 1.00 0.00 H new ATOM 205 N ASN A 13 -4.593 -1.801 4.035 1.00 0.00 N ATOM 206 CA ASN A 13 -4.350 -0.414 3.656 1.00 0.00 C ATOM 207 C ASN A 13 -2.944 -0.029 4.075 1.00 0.00 C ATOM 208 O ASN A 13 -2.669 -0.121 5.261 1.00 0.00 O ATOM 209 CB ASN A 13 -5.473 0.463 4.263 1.00 0.00 C ATOM 210 CG ASN A 13 -5.157 1.925 4.117 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.510 2.523 3.114 1.00 0.00 O ATOM 212 ND2 ASN A 13 -4.490 2.509 5.132 1.00 0.00 N ATOM 0 H ASN A 13 -5.164 -1.926 4.871 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.391 -0.262 2.577 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.419 0.241 3.769 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.599 0.219 5.318 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.256 3.501 5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.219 1.959 5.948 1.00 0.00 H new ATOM 219 N ASN A 14 -2.051 0.383 3.133 1.00 0.00 N ATOM 220 CA ASN A 14 -0.657 0.696 3.464 1.00 0.00 C ATOM 221 C ASN A 14 -0.377 2.148 3.192 1.00 0.00 C ATOM 222 O ASN A 14 -1.025 2.701 2.319 1.00 0.00 O ATOM 223 CB ASN A 14 0.346 -0.071 2.571 1.00 0.00 C ATOM 224 CG ASN A 14 0.128 -1.543 2.768 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.824 -2.140 3.573 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.841 -2.145 2.055 1.00 0.00 N ATOM 0 H ASN A 14 -2.283 0.502 2.147 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.534 0.423 4.512 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.203 0.197 1.524 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.369 0.199 2.832 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.019 -3.142 2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.398 -1.604 1.393 1.00 0.00 H new ATOM 233 N PHE A 15 0.583 2.779 3.904 1.00 0.00 N ATOM 234 CA PHE A 15 0.800 4.202 3.686 1.00 0.00 C ATOM 235 C PHE A 15 1.164 4.517 2.259 1.00 0.00 C ATOM 236 O PHE A 15 1.699 3.668 1.563 1.00 0.00 O ATOM 237 CB PHE A 15 1.903 4.817 4.588 1.00 0.00 C ATOM 238 CG PHE A 15 1.377 5.076 6.003 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.385 6.042 6.197 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.878 4.379 7.106 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.154 6.259 7.464 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.358 4.613 8.379 1.00 0.00 C ATOM 243 CZ PHE A 15 0.324 5.535 8.558 1.00 0.00 C ATOM 0 H PHE A 15 1.187 2.340 4.599 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.161 4.647 3.945 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.759 4.143 4.632 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.256 5.751 4.151 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.034 6.625 5.358 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.670 3.657 6.972 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.941 6.986 7.599 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.756 4.079 9.229 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.104 5.687 9.538 1.00 0.00 H new ATOM 253 N ARG A 16 0.874 5.766 1.831 1.00 0.00 N ATOM 254 CA ARG A 16 1.265 6.199 0.496 1.00 0.00 C ATOM 255 C ARG A 16 2.764 6.297 0.434 1.00 0.00 C ATOM 256 O ARG A 16 3.342 5.850 -0.543 1.00 0.00 O ATOM 257 CB ARG A 16 0.608 7.562 0.148 1.00 0.00 C ATOM 258 CG ARG A 16 1.109 8.207 -1.170 1.00 0.00 C ATOM 259 CD ARG A 16 0.811 7.378 -2.444 1.00 0.00 C ATOM 260 NE ARG A 16 -0.623 7.199 -2.677 1.00 0.00 N ATOM 261 CZ ARG A 16 -1.396 8.069 -3.293 1.00 1.00 C ATOM 262 NH1 ARG A 16 -0.991 9.250 -3.699 1.00 0.00 N ATOM 263 NH2 ARG A 16 -2.643 7.735 -3.526 1.00 0.00 N ATOM 0 H ARG A 16 0.382 6.468 2.384 1.00 0.00 H new ATOM 0 HA ARG A 16 0.920 5.471 -0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.471 7.423 0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.789 8.257 0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.650 9.190 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.185 8.364 -1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.257 7.873 -3.307 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.286 6.401 -2.356 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.054 6.339 -2.338 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.026 9.540 -3.542 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.642 9.878 -4.171 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.990 6.822 -3.232 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.266 8.388 -4.001 1.00 0.00 H new ATOM 277 N LYS A 17 3.406 6.884 1.467 1.00 0.00 N ATOM 278 CA LYS A 17 4.855 7.032 1.426 1.00 0.00 C ATOM 279 C LYS A 17 5.512 5.729 1.056 1.00 0.00 C ATOM 280 O LYS A 17 6.506 5.764 0.351 1.00 0.00 O ATOM 281 CB LYS A 17 5.444 7.575 2.760 1.00 0.00 C ATOM 282 CG LYS A 17 5.649 6.476 3.834 1.00 0.00 C ATOM 283 CD LYS A 17 5.894 7.090 5.238 1.00 0.00 C ATOM 284 CE LYS A 17 6.348 6.019 6.267 1.00 0.00 C ATOM 285 NZ LYS A 17 7.822 5.946 6.387 1.00 1.00 N ATOM 0 H LYS A 17 2.954 7.248 2.306 1.00 0.00 H new ATOM 0 HA LYS A 17 5.071 7.774 0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.400 8.057 2.557 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.779 8.341 3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.772 5.830 3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.497 5.849 3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.653 7.869 5.166 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.980 7.567 5.590 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.917 6.249 7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.961 5.045 5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.078 5.218 7.084 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 8.234 5.701 5.464 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 8.191 6.868 6.697 1.00 1.00 H new ATOM 299 N ARG A 18 4.973 4.576 1.507 1.00 0.00 N ATOM 300 CA ARG A 18 5.620 3.318 1.175 1.00 0.00 C ATOM 301 C ARG A 18 5.251 2.909 -0.228 1.00 0.00 C ATOM 302 O ARG A 18 4.068 2.839 -0.519 1.00 0.00 O ATOM 303 CB ARG A 18 5.217 2.157 2.119 1.00 0.00 C ATOM 304 CG ARG A 18 5.754 2.311 3.571 1.00 0.00 C ATOM 305 CD ARG A 18 6.869 1.275 3.888 1.00 0.00 C ATOM 306 NE ARG A 18 8.058 1.492 3.062 1.00 0.00 N ATOM 307 CZ ARG A 18 8.956 0.570 2.789 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.938 -0.641 3.291 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.932 0.882 1.968 1.00 0.00 N ATOM 0 H ARG A 18 4.129 4.502 2.076 1.00 0.00 H new ATOM 0 HA ARG A 18 6.691 3.492 1.280 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.130 2.087 2.150 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.585 1.219 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.145 3.319 3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.933 2.188 4.277 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.140 1.343 4.942 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.488 0.267 3.721 1.00 0.00 H new ATOM 0 HE ARG A 18 8.200 2.423 2.671 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.196 -0.915 3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.666 -1.309 3.038 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.978 1.817 1.562 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.644 0.190 1.736 1.00 0.00 H new ATOM 323 N LEU A 19 6.250 2.625 -1.094 1.00 0.00 N ATOM 324 CA LEU A 19 5.938 2.023 -2.388 1.00 0.00 C ATOM 325 C LEU A 19 5.498 0.594 -2.179 1.00 0.00 C ATOM 326 O LEU A 19 4.621 0.164 -2.912 1.00 0.00 O ATOM 327 CB LEU A 19 7.157 2.036 -3.363 1.00 0.00 C ATOM 328 CG LEU A 19 7.139 3.255 -4.332 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.559 3.505 -4.908 1.00 0.00 C ATOM 330 CD2 LEU A 19 6.152 3.022 -5.511 1.00 0.00 C ATOM 0 H LEU A 19 7.240 2.799 -0.921 1.00 0.00 H new ATOM 0 HA LEU A 19 5.144 2.617 -2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.080 2.051 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.161 1.114 -3.945 1.00 0.00 H new ATOM 0 HG LEU A 19 6.811 4.124 -3.761 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.532 4.360 -5.584 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.252 3.709 -4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.891 2.622 -5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.161 3.890 -6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.456 2.138 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.146 2.875 -5.119 1.00 0.00 H new ATOM 342 N LYS A 20 6.097 -0.145 -1.212 1.00 0.00 N ATOM 343 CA LYS A 20 5.743 -1.551 -1.026 1.00 0.00 C ATOM 344 C LYS A 20 4.823 -1.776 0.139 1.00 0.00 C ATOM 345 O LYS A 20 4.701 -0.928 1.006 1.00 0.00 O ATOM 346 CB LYS A 20 7.010 -2.438 -0.921 1.00 0.00 C ATOM 347 CG LYS A 20 7.603 -2.651 -2.336 1.00 0.00 C ATOM 348 CD LYS A 20 8.982 -3.356 -2.292 1.00 0.00 C ATOM 349 CE LYS A 20 9.435 -3.708 -3.729 1.00 0.00 C ATOM 350 NZ LYS A 20 10.819 -4.224 -3.752 1.00 1.00 N ATOM 0 H LYS A 20 6.807 0.208 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 20 5.188 -1.849 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.747 -1.964 -0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.760 -3.398 -0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.911 -3.246 -2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.705 -1.687 -2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.718 -2.707 -1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.919 -4.261 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.761 -4.453 -4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.366 -2.822 -4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.089 -4.450 -4.731 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.465 -3.503 -3.372 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 10.879 -5.084 -3.170 1.00 1.00 H new ATOM 364 N CYS A 21 4.143 -2.942 0.143 1.00 0.00 N ATOM 365 CA CYS A 21 3.200 -3.222 1.213 1.00 0.00 C ATOM 366 C CYS A 21 3.995 -3.510 2.455 1.00 0.00 C ATOM 367 O CYS A 21 5.142 -3.910 2.319 1.00 0.00 O ATOM 368 CB CYS A 21 2.357 -4.459 0.830 1.00 0.00 C ATOM 369 SG CYS A 21 1.159 -4.875 2.115 1.00 -1.00 S ATOM 0 H CYS A 21 4.233 -3.673 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 21 2.532 -2.377 1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.834 -4.267 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.016 -5.310 0.658 1.00 0.00 H new ATOM 0 HG CYS A 21 0.986 -3.850 2.895 1.00 -1.00 H new ATOM 374 N PHE A 22 3.403 -3.316 3.654 1.00 0.00 N ATOM 375 CA PHE A 22 4.096 -3.631 4.896 1.00 0.00 C ATOM 376 C PHE A 22 3.434 -4.826 5.530 1.00 0.00 C ATOM 377 O PHE A 22 3.127 -4.822 6.710 1.00 0.00 O ATOM 378 CB PHE A 22 4.093 -2.340 5.742 1.00 0.00 C ATOM 379 CG PHE A 22 5.005 -2.429 6.974 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.390 -2.558 6.816 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.466 -2.365 8.258 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.220 -2.672 7.933 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.299 -2.450 9.380 1.00 0.00 C ATOM 384 CZ PHE A 22 6.674 -2.618 9.217 1.00 0.00 C ATOM 0 H PHE A 22 2.460 -2.947 3.775 1.00 0.00 H new ATOM 0 HA PHE A 22 5.137 -3.925 4.764 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.412 -1.504 5.120 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.074 -2.126 6.065 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.819 -2.569 5.825 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.400 -2.249 8.388 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.284 -2.802 7.804 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.877 -2.385 10.372 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.315 -2.706 10.082 1.00 0.00 H new ATOM 394 N ARG A 23 3.249 -5.871 4.692 1.00 0.00 N ATOM 395 CA ARG A 23 2.786 -7.173 5.163 1.00 0.00 C ATOM 396 C ARG A 23 3.368 -8.233 4.248 1.00 0.00 C ATOM 397 O ARG A 23 4.096 -9.083 4.732 1.00 0.00 O ATOM 398 CB ARG A 23 1.234 -7.314 5.232 1.00 0.00 C ATOM 399 CG ARG A 23 0.772 -8.063 6.518 1.00 0.00 C ATOM 400 CD ARG A 23 -0.402 -9.055 6.306 1.00 0.00 C ATOM 401 NE ARG A 23 -1.689 -8.445 5.986 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.808 -9.135 5.909 1.00 1.00 C ATOM 403 NH1 ARG A 23 -2.856 -10.437 6.074 1.00 0.00 N ATOM 404 NH2 ARG A 23 -3.933 -8.508 5.659 1.00 0.00 N ATOM 0 H ARG A 23 3.417 -5.826 3.687 1.00 0.00 H new ATOM 0 HA ARG A 23 3.129 -7.292 6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.779 -6.324 5.206 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.879 -7.851 4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.621 -8.609 6.928 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.476 -7.326 7.265 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.135 -9.741 5.502 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.518 -9.653 7.210 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.723 -7.440 5.814 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.002 -10.958 6.271 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.748 -10.927 6.005 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.935 -7.497 5.527 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.806 -9.032 5.597 1.00 0.00 H new ATOM 418 N CYS A 24 3.056 -8.174 2.930 1.00 0.00 N ATOM 419 CA CYS A 24 3.620 -9.110 1.959 1.00 0.00 C ATOM 420 C CYS A 24 4.686 -8.495 1.075 1.00 0.00 C ATOM 421 O CYS A 24 5.096 -9.156 0.134 1.00 0.00 O ATOM 422 CB CYS A 24 2.457 -9.670 1.099 1.00 0.00 C ATOM 423 SG CYS A 24 1.651 -8.335 0.160 1.00 -1.00 S ATOM 0 H CYS A 24 2.418 -7.487 2.528 1.00 0.00 H new ATOM 0 HA CYS A 24 4.122 -9.906 2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.837 -10.426 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.727 -10.162 1.742 1.00 0.00 H new ATOM 0 HG CYS A 24 0.364 -8.398 0.333 1.00 -1.00 H new ATOM 428 N GLY A 25 5.168 -7.256 1.331 1.00 0.00 N ATOM 429 CA GLY A 25 6.252 -6.694 0.529 1.00 0.00 C ATOM 430 C GLY A 25 5.957 -6.530 -0.941 1.00 0.00 C ATOM 431 O GLY A 25 6.904 -6.294 -1.673 1.00 0.00 O ATOM 0 H GLY A 25 4.824 -6.646 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.516 -5.719 0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.128 -7.333 0.636 1.00 0.00 H new ATOM 435 N ALA A 26 4.692 -6.651 -1.404 1.00 0.00 N ATOM 436 CA ALA A 26 4.430 -6.612 -2.835 1.00 0.00 C ATOM 437 C ALA A 26 4.144 -5.194 -3.288 1.00 0.00 C ATOM 438 O ALA A 26 3.349 -4.524 -2.647 1.00 0.00 O ATOM 439 CB ALA A 26 3.251 -7.568 -3.131 1.00 0.00 C ATOM 0 H ALA A 26 3.867 -6.773 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 26 5.305 -6.942 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.034 -7.558 -4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.517 -8.580 -2.825 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.370 -7.241 -2.578 1.00 0.00 H new ATOM 445 N ASP A 27 4.793 -4.717 -4.375 1.00 0.00 N ATOM 446 CA ASP A 27 4.613 -3.331 -4.811 1.00 0.00 C ATOM 447 C ASP A 27 3.240 -3.051 -5.373 1.00 0.00 C ATOM 448 O ASP A 27 2.547 -3.986 -5.740 1.00 0.00 O ATOM 449 CB ASP A 27 5.693 -2.919 -5.850 1.00 0.00 C ATOM 450 CG ASP A 27 5.929 -1.432 -5.880 1.00 0.00 C ATOM 451 OD1 ASP A 27 5.094 -0.697 -6.473 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.963 -0.990 -5.313 1.00 -0.50 O ATOM 0 H ASP A 27 5.432 -5.266 -4.950 1.00 0.00 H new ATOM 0 HA ASP A 27 4.724 -2.729 -3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.629 -3.427 -5.617 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.386 -3.255 -6.841 1.00 0.00 H new ATOM 457 N LYS A 28 2.851 -1.755 -5.444 1.00 0.00 N ATOM 458 CA LYS A 28 1.580 -1.379 -6.058 1.00 0.00 C ATOM 459 C LYS A 28 1.320 -2.154 -7.322 1.00 0.00 C ATOM 460 O LYS A 28 0.230 -2.692 -7.434 1.00 0.00 O ATOM 461 CB LYS A 28 1.552 0.132 -6.432 1.00 0.00 C ATOM 462 CG LYS A 28 0.989 0.996 -5.273 1.00 0.00 C ATOM 463 CD LYS A 28 -0.558 0.844 -5.153 1.00 0.00 C ATOM 464 CE LYS A 28 -1.330 2.172 -5.355 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.217 2.723 -6.724 1.00 1.00 N ATOM 0 H LYS A 28 3.398 -0.972 -5.086 1.00 0.00 H new ATOM 0 HA LYS A 28 0.815 -1.602 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.560 0.465 -6.679 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.942 0.276 -7.324 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.459 0.701 -4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.242 2.043 -5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.901 0.118 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.800 0.439 -4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.383 2.009 -5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.958 2.910 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.757 3.610 -6.787 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.217 2.910 -6.942 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.597 2.037 -7.407 1.00 1.00 H new ATOM 479 N PHE A 29 2.289 -2.213 -8.266 1.00 0.00 N ATOM 480 CA PHE A 29 2.046 -2.897 -9.536 1.00 0.00 C ATOM 481 C PHE A 29 2.812 -4.198 -9.565 1.00 0.00 C ATOM 482 O PHE A 29 3.593 -4.454 -10.467 1.00 0.00 O ATOM 483 CB PHE A 29 2.355 -1.938 -10.717 1.00 0.00 C ATOM 484 CG PHE A 29 1.249 -2.068 -11.770 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.292 -3.092 -12.719 1.00 0.00 C ATOM 486 CD2 PHE A 29 0.178 -1.167 -11.779 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.275 -3.214 -13.668 1.00 0.00 C ATOM 488 CE2 PHE A 29 -0.833 -1.280 -12.732 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.788 -2.308 -13.680 1.00 0.00 C ATOM 0 H PHE A 29 3.218 -1.804 -8.168 1.00 0.00 H new ATOM 0 HA PHE A 29 0.995 -3.167 -9.642 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.416 -0.910 -10.361 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.323 -2.181 -11.156 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.115 -3.792 -12.719 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.135 -0.379 -11.042 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.310 -4.012 -14.395 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.651 -0.574 -12.739 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.571 -2.401 -14.418 1.00 0.00 H new ATOM 499 N ASP A 30 2.560 -5.035 -8.536 1.00 0.00 N ATOM 500 CA ASP A 30 3.223 -6.330 -8.438 1.00 0.00 C ATOM 501 C ASP A 30 2.399 -7.219 -7.504 1.00 0.00 C ATOM 502 O ASP A 30 1.969 -8.303 -7.896 1.00 0.00 O ATOM 503 CB ASP A 30 4.676 -6.150 -7.942 1.00 0.00 C ATOM 504 CG ASP A 30 5.331 -7.481 -7.675 1.00 0.00 C ATOM 505 OD1 ASP A 30 5.631 -8.201 -8.666 1.00 -0.50 O ATOM 506 OD2 ASP A 30 5.551 -7.813 -6.477 1.00 -0.50 O ATOM 0 H ASP A 30 1.910 -4.831 -7.777 1.00 0.00 H new ATOM 0 HA ASP A 30 3.283 -6.809 -9.415 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.252 -5.602 -8.687 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.680 -5.551 -7.032 1.00 0.00 H new