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= 0.127 USER MOD Set 1.2: A 10 CYS SG : rot 130:sc= 0.00434 USER MOD Set 1.3: A 14 ASN : amide:sc= 1.46 K(o=1.9,f=-3.2!) USER MOD Set 1.4: A 21 CYS SG : rot 18:sc= 0.331 USER MOD Set 1.5: A 24 CYS SG : rot 140:sc= -0.0165 USER MOD Single : A 8 ASN : amide:sc= -1.69 K(o=-1.7,f=-5!) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0277) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.108 USER MOD Single : A 13 ASN : amide:sc= 0.675 K(o=0.67,f=-1) 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 -3.853 6.470 1.330 1.00 -0.73 N ATOM 65 CA ASP A 4 -3.645 5.027 1.462 1.00 0.36 C ATOM 66 C ASP A 4 -4.329 4.184 0.405 1.00 0.57 C ATOM 67 O ASP A 4 -5.260 4.653 -0.228 1.00 -0.57 O ATOM 68 CB ASP A 4 -4.151 4.566 2.853 1.00 -0.11 C ATOM 69 CG ASP A 4 -5.519 5.136 3.107 1.00 0.91 C ATOM 70 OD1 ASP A 4 -6.512 4.607 2.540 1.00 -0.90 O ATOM 71 OD2 ASP A 4 -5.606 6.124 3.883 1.00 -0.90 O ATOM 0 HA ASP A 4 -2.573 4.873 1.334 1.00 0.36 H new ATOM 0 HB2 ASP A 4 -4.186 3.477 2.896 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 -3.460 4.894 3.629 1.00 -0.11 H new ATOM 76 N TRP A 5 -3.864 2.927 0.204 1.00 -0.73 N ATOM 77 CA TRP A 5 -4.418 2.081 -0.852 1.00 0.36 C ATOM 78 C TRP A 5 -4.664 0.686 -0.348 1.00 0.57 C ATOM 79 O TRP A 5 -4.074 0.319 0.655 1.00 -0.57 O ATOM 80 CB TRP A 5 -3.461 2.017 -2.064 1.00 0.18 C ATOM 81 CG TRP A 5 -2.043 1.746 -1.645 1.00 -0.18 C ATOM 82 CD1 TRP A 5 -1.118 2.683 -1.396 1.00 -0.30 C ATOM 83 CD2 TRP A 5 -1.375 0.408 -1.436 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.018 2.114 -1.077 1.00 0.03 N ATOM 85 CE2 TRP A 5 -0.075 0.773 -1.138 1.00 -0.15 C ATOM 86 CE3 TRP A 5 -1.774 -0.924 -1.494 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 0.932 -0.178 -0.965 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 -0.764 -1.884 -1.356 1.00 -0.15 C ATOM 89 CH2 TRP A 5 0.570 -1.512 -1.151 1.00 -0.15 C ATOM 0 H TRP A 5 -3.122 2.494 0.753 1.00 -0.73 H new ATOM 0 HA TRP A 5 -5.364 2.524 -1.162 1.00 0.36 H new ATOM 0 HB2 TRP A 5 -3.793 1.236 -2.748 1.00 0.18 H new ATOM 0 HB3 TRP A 5 -3.504 2.959 -2.611 1.00 0.18 H new ATOM 0 HD1 TRP A 5 -1.284 3.749 -1.450 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 0.863 2.622 -0.816 1.00 0.03 H new ATOM 0 HE3 TRP A 5 -2.808 -1.202 -1.638 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 1.940 0.105 -0.701 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 -1.019 -2.932 -1.409 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 1.335 -2.274 -1.137 1.00 -0.15 H new ATOM 100 N LEU A 6 -5.541 -0.080 -1.040 1.00 -0.73 N ATOM 101 CA LEU A 6 -5.996 -1.361 -0.518 1.00 0.36 C ATOM 102 C LEU A 6 -5.297 -2.462 -1.280 1.00 0.57 C ATOM 103 O LEU A 6 -5.373 -2.463 -2.497 1.00 -0.57 O ATOM 104 CB LEU A 6 -7.548 -1.332 -0.556 1.00 0.00 C ATOM 105 CG LEU A 6 -8.236 -2.307 0.442 1.00 0.00 C ATOM 106 CD1 LEU A 6 -9.600 -1.740 0.909 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.449 -3.690 -0.214 1.00 0.00 C ATOM 0 H LEU A 6 -5.934 0.174 -1.946 1.00 -0.73 H new ATOM 0 HA LEU A 6 -5.733 -1.559 0.521 1.00 0.36 H new ATOM 0 HB2 LEU A 6 -7.885 -0.317 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.879 -1.573 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.584 -2.418 1.308 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.064 -2.437 1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.445 -0.781 1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.251 -1.602 0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.931 -4.360 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.081 -3.581 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.485 -4.106 -0.508 1.00 0.00 H new ATOM 119 N CYS A 7 -4.571 -3.374 -0.596 1.00 -0.73 N ATOM 120 CA CYS A 7 -3.719 -4.306 -1.326 1.00 0.36 C ATOM 121 C CYS A 7 -4.536 -5.260 -2.158 1.00 0.57 C ATOM 122 O CYS A 7 -5.665 -5.548 -1.797 1.00 -0.57 O ATOM 123 CB CYS A 7 -2.810 -5.079 -0.332 1.00 0.05 C ATOM 124 SG CYS A 7 -1.514 -6.116 -1.075 1.00 -1.05 S ATOM 0 H CYS A 7 -4.563 -3.475 0.419 1.00 -0.73 H new ATOM 0 HA CYS A 7 -3.091 -3.735 -2.009 1.00 0.36 H new ATOM 0 HB2 CYS A 7 -2.334 -4.356 0.331 1.00 0.05 H new ATOM 0 HB3 CYS A 7 -3.442 -5.713 0.290 1.00 0.05 H new ATOM 0 HG CYS A 7 -0.923 -6.805 -0.144 1.00 -1.05 H new ATOM 129 N ASN A 8 -3.955 -5.767 -3.269 1.00 -0.73 N ATOM 130 CA ASN A 8 -4.654 -6.730 -4.114 1.00 0.36 C ATOM 131 C ASN A 8 -4.180 -8.137 -3.828 1.00 0.57 C ATOM 132 O ASN A 8 -4.272 -8.985 -4.702 1.00 -0.57 O ATOM 133 CB ASN A 8 -4.454 -6.322 -5.595 1.00 0.06 C ATOM 134 CG ASN A 8 -2.992 -6.283 -5.968 1.00 0.57 C ATOM 135 OD1 ASN A 8 -2.224 -7.092 -5.473 1.00 -0.57 O ATOM 136 ND2 ASN A 8 -2.557 -5.343 -6.830 1.00 -0.80 N ATOM 0 H ASN A 8 -3.018 -5.523 -3.588 1.00 -0.73 H new ATOM 0 HA ASN A 8 -5.722 -6.721 -3.896 1.00 0.36 H new ATOM 0 HB2 ASN A 8 -4.976 -7.028 -6.241 1.00 0.06 H new ATOM 0 HB3 ASN A 8 -4.900 -5.342 -5.767 1.00 0.06 H new ATOM 0 HD21 ASN A 8 -1.569 -5.298 -7.080 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 -3.216 -4.676 -7.232 1.00 -0.80 H new ATOM 143 N LYS A 9 -3.683 -8.393 -2.597 1.00 -0.73 N ATOM 144 CA LYS A 9 -3.209 -9.718 -2.216 1.00 0.36 C ATOM 145 C LYS A 9 -3.811 -10.070 -0.871 1.00 0.57 C ATOM 146 O LYS A 9 -4.512 -11.065 -0.784 1.00 -0.57 O ATOM 147 CB LYS A 9 -1.656 -9.734 -2.140 1.00 0.00 C ATOM 148 CG LYS A 9 -1.058 -11.117 -2.507 1.00 0.00 C ATOM 149 CD LYS A 9 -0.757 -11.193 -4.026 1.00 0.00 C ATOM 150 CE LYS A 9 -0.438 -12.632 -4.507 1.00 0.50 C ATOM 151 NZ LYS A 9 0.587 -13.312 -3.687 1.00 -0.85 N ATOM 0 H LYS A 9 -3.605 -7.692 -1.860 1.00 -0.73 H new ATOM 0 HA LYS A 9 -3.514 -10.453 -2.961 1.00 0.36 H new ATOM 0 HB2 LYS A 9 -1.255 -8.978 -2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.342 -9.462 -1.132 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.143 -11.286 -1.940 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.756 -11.907 -2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.614 -10.812 -4.581 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.087 -10.543 -4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.354 -13.223 -4.494 1.00 0.50 H new ATOM 0 HE3 LYS A 9 -0.098 -12.594 -5.542 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 0.815 -14.234 -4.110 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 1.446 -12.727 -3.649 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 0.223 -13.454 -2.723 1.00 -0.85 H new ATOM 165 N CYS A 10 -3.551 -9.260 0.182 1.00 -0.73 N ATOM 166 CA CYS A 10 -4.098 -9.523 1.508 1.00 0.36 C ATOM 167 C CYS A 10 -5.184 -8.539 1.888 1.00 0.57 C ATOM 168 O CYS A 10 -5.654 -8.585 3.014 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.924 -9.422 2.508 1.00 0.05 C ATOM 170 SG CYS A 10 -2.274 -7.726 2.542 1.00 -1.05 S ATOM 0 H CYS A 10 -2.967 -8.426 0.126 1.00 -0.73 H new ATOM 0 HA CYS A 10 -4.558 -10.511 1.520 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.259 -9.711 3.504 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -2.134 -10.117 2.224 1.00 0.05 H new ATOM 0 HG CYS A 10 -2.190 -7.318 3.774 1.00 -1.05 H new ATOM 175 N CYS A 11 -5.618 -7.638 0.979 1.00 -0.73 N ATOM 176 CA CYS A 11 -6.717 -6.740 1.310 1.00 0.36 C ATOM 177 C CYS A 11 -6.452 -5.804 2.472 1.00 0.57 C ATOM 178 O CYS A 11 -7.404 -5.272 3.019 1.00 -0.57 O ATOM 179 CB CYS A 11 -8.023 -7.574 1.447 1.00 0.23 C ATOM 180 SG CYS A 11 -9.209 -7.187 0.116 1.00 -0.41 S ATOM 0 H CYS A 11 -5.231 -7.523 0.042 1.00 -0.73 H new ATOM 0 HA CYS A 11 -6.835 -6.037 0.485 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -7.781 -8.637 1.422 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -8.483 -7.374 2.415 1.00 0.23 H new ATOM 0 HG CYS A 11 -10.281 -7.906 0.268 1.00 -0.41 H new ATOM 186 N LEU A 12 -5.183 -5.555 2.865 1.00 -0.73 N ATOM 187 CA LEU A 12 -4.918 -4.603 3.941 1.00 0.36 C ATOM 188 C LEU A 12 -4.885 -3.211 3.357 1.00 0.57 C ATOM 189 O LEU A 12 -4.495 -3.078 2.206 1.00 -0.57 O ATOM 190 CB LEU A 12 -3.552 -4.895 4.619 1.00 0.00 C ATOM 191 CG LEU A 12 -3.206 -3.979 5.834 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.110 -4.232 7.072 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.728 -4.148 6.264 1.00 0.00 C ATOM 0 H LEU A 12 -4.354 -5.991 2.460 1.00 -0.73 H new ATOM 0 HA LEU A 12 -5.704 -4.693 4.691 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -3.544 -5.933 4.953 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.764 -4.794 3.872 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.385 -2.962 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.816 -3.562 7.880 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.151 -4.046 6.807 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.998 -5.266 7.399 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.519 -3.496 7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.548 -5.184 6.550 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.075 -3.882 5.433 1.00 0.00 H new ATOM 205 N ASN A 13 -5.277 -2.180 4.139 1.00 -0.73 N ATOM 206 CA ASN A 13 -5.157 -0.805 3.671 1.00 0.36 C ATOM 207 C ASN A 13 -3.777 -0.322 4.049 1.00 0.57 C ATOM 208 O ASN A 13 -3.478 -0.414 5.228 1.00 -0.57 O ATOM 209 CB ASN A 13 -6.293 0.051 4.289 1.00 0.06 C ATOM 210 CG ASN A 13 -6.739 1.152 3.362 1.00 0.57 C ATOM 211 OD1 ASN A 13 -7.057 0.874 2.217 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -6.806 2.415 3.817 1.00 -0.80 N ATOM 0 H ASN A 13 -5.669 -2.282 5.075 1.00 -0.73 H new ATOM 0 HA ASN A 13 -5.267 -0.725 2.590 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -7.142 -0.590 4.525 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -5.950 0.485 5.228 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -7.127 3.162 3.202 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -6.536 2.626 4.778 1.00 -0.80 H new ATOM 219 N ASN A 14 -2.928 0.157 3.109 1.00 -0.73 N ATOM 220 CA ASN A 14 -1.548 0.507 3.449 1.00 0.36 C ATOM 221 C ASN A 14 -1.301 1.961 3.156 1.00 0.57 C ATOM 222 O ASN A 14 -1.925 2.478 2.243 1.00 -0.57 O ATOM 223 CB ASN A 14 -0.522 -0.252 2.578 1.00 0.06 C ATOM 224 CG ASN A 14 -0.657 -1.723 2.835 1.00 0.57 C ATOM 225 OD1 ASN A 14 0.109 -2.261 3.617 1.00 -0.57 O ATOM 226 ND2 ASN A 14 -1.628 -2.396 2.193 1.00 -0.80 N ATOM 0 H ASN A 14 -3.177 0.304 2.131 1.00 -0.73 H new ATOM 0 HA ASN A 14 -1.426 0.255 4.503 1.00 0.36 H new ATOM 0 HB2 ASN A 14 -0.692 -0.037 1.523 1.00 0.06 H new ATOM 0 HB3 ASN A 14 0.489 0.080 2.812 1.00 0.06 H new ATOM 0 HD21 ASN A 14 -1.746 -3.397 2.352 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 -2.247 -1.906 1.547 1.00 -0.80 H new ATOM 233 N PHE A 15 -0.395 2.627 3.904 1.00 -0.73 N ATOM 234 CA PHE A 15 -0.166 4.037 3.639 1.00 0.36 C ATOM 235 C PHE A 15 0.292 4.280 2.222 1.00 0.57 C ATOM 236 O PHE A 15 0.813 3.394 1.566 1.00 -0.57 O ATOM 237 CB PHE A 15 0.838 4.697 4.620 1.00 0.14 C ATOM 238 CG PHE A 15 0.203 4.900 6.000 1.00 -0.14 C ATOM 239 CD1 PHE A 15 -0.880 5.775 6.147 1.00 -0.15 C ATOM 240 CD2 PHE A 15 0.695 4.227 7.122 1.00 -0.15 C ATOM 241 CE1 PHE A 15 -1.521 5.905 7.380 1.00 -0.15 C ATOM 242 CE2 PHE A 15 0.068 4.373 8.361 1.00 -0.15 C ATOM 243 CZ PHE A 15 -1.053 5.196 8.488 1.00 -0.15 C ATOM 0 H PHE A 15 0.159 2.223 4.659 1.00 -0.73 H new ATOM 0 HA PHE A 15 -1.137 4.507 3.791 1.00 0.36 H new ATOM 0 HB2 PHE A 15 1.726 4.072 4.713 1.00 0.14 H new ATOM 0 HB3 PHE A 15 1.164 5.657 4.221 1.00 0.14 H new ATOM 0 HD1 PHE A 15 -1.222 6.353 5.301 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 1.563 3.592 7.030 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 -2.379 6.554 7.477 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 0.451 3.848 9.224 1.00 -0.15 H new ATOM 0 HZ PHE A 15 -1.556 5.284 9.440 1.00 -0.15 H new ATOM 253 N ARG A 16 0.087 5.522 1.736 1.00 -0.73 N ATOM 254 CA ARG A 16 0.444 5.839 0.358 1.00 0.36 C ATOM 255 C ARG A 16 1.931 6.015 0.219 1.00 0.57 C ATOM 256 O ARG A 16 2.486 5.648 -0.805 1.00 -0.57 O ATOM 257 CB ARG A 16 -0.271 7.148 -0.032 1.00 0.00 C ATOM 258 CG ARG A 16 -0.368 7.430 -1.557 1.00 0.00 C ATOM 259 CD ARG A 16 0.423 8.688 -2.005 1.00 0.33 C ATOM 260 NE ARG A 16 1.807 8.431 -2.384 1.00 -0.84 N ATOM 261 CZ ARG A 16 2.614 9.380 -2.803 1.00 1.20 C ATOM 262 NH1 ARG A 16 2.272 10.644 -2.858 1.00 -0.97 N ATOM 263 NH2 ARG A 16 3.821 9.052 -3.188 1.00 -0.97 N ATOM 0 H ARG A 16 -0.313 6.295 2.268 1.00 -0.73 H new ATOM 0 HA ARG A 16 0.138 5.022 -0.296 1.00 0.36 H new ATOM 0 HB2 ARG A 16 -1.280 7.127 0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.250 7.981 0.441 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.004 6.563 -2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.416 7.553 -1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.093 9.144 -2.850 1.00 0.33 H new ATOM 0 HD3 ARG A 16 0.411 9.416 -1.194 1.00 0.33 H new ATOM 0 HE ARG A 16 2.163 7.477 -2.322 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 1.338 10.933 -2.567 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 2.940 11.339 -3.192 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 4.118 8.077 -3.159 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 4.465 9.772 -3.517 1.00 -0.97 H new ATOM 277 N LYS A 17 2.595 6.579 1.248 1.00 -0.73 N ATOM 278 CA LYS A 17 4.048 6.627 1.206 1.00 0.36 C ATOM 279 C LYS A 17 4.579 5.225 1.057 1.00 0.57 C ATOM 280 O LYS A 17 5.567 5.034 0.367 1.00 -0.57 O ATOM 281 CB LYS A 17 4.659 7.201 2.510 1.00 0.00 C ATOM 282 CG LYS A 17 4.593 8.749 2.545 1.00 0.00 C ATOM 283 CD LYS A 17 5.318 9.296 3.802 1.00 0.00 C ATOM 284 CE LYS A 17 5.633 10.806 3.664 1.00 0.50 C ATOM 285 NZ LYS A 17 6.423 11.295 4.812 1.00 -0.85 N ATOM 0 H LYS A 17 2.163 6.987 2.077 1.00 -0.73 H new ATOM 0 HA LYS A 17 4.322 7.270 0.370 1.00 0.36 H new ATOM 0 HB2 LYS A 17 4.126 6.795 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.697 6.880 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.053 9.159 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.553 9.074 2.548 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.696 9.132 4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.244 8.743 3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.183 10.982 2.740 1.00 0.50 H new ATOM 0 HE3 LYS A 17 4.702 11.369 3.594 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 6.619 12.309 4.692 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 5.886 11.148 5.691 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 7.321 10.773 4.863 1.00 -0.85 H new ATOM 299 N ARG A 18 3.946 4.226 1.705 1.00 -0.73 N ATOM 300 CA ARG A 18 4.461 2.875 1.570 1.00 0.36 C ATOM 301 C ARG A 18 4.291 2.446 0.134 1.00 0.57 C ATOM 302 O ARG A 18 3.189 2.105 -0.260 1.00 -0.57 O ATOM 303 CB ARG A 18 3.784 1.870 2.536 1.00 0.00 C ATOM 304 CG ARG A 18 4.138 2.122 4.026 1.00 0.00 C ATOM 305 CD ARG A 18 5.446 1.406 4.463 1.00 0.33 C ATOM 306 NE ARG A 18 6.605 1.712 3.627 1.00 -0.84 N ATOM 307 CZ ARG A 18 7.309 2.819 3.712 1.00 1.20 C ATOM 308 NH1 ARG A 18 7.040 3.788 4.551 1.00 -0.97 N ATOM 309 NH2 ARG A 18 8.332 2.965 2.908 1.00 -0.97 N ATOM 0 H ARG A 18 3.121 4.331 2.295 1.00 -0.73 H new ATOM 0 HA ARG A 18 5.516 2.878 1.845 1.00 0.36 H new ATOM 0 HB2 ARG A 18 2.703 1.928 2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.082 0.857 2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.242 3.194 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.315 1.780 4.653 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.672 1.683 5.493 1.00 0.33 H new ATOM 0 HD3 ARG A 18 5.278 0.329 4.452 1.00 0.33 H new ATOM 0 HE ARG A 18 6.886 1.021 2.932 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 6.246 3.707 5.186 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 7.625 4.624 4.569 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 8.564 2.231 2.239 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 8.897 3.813 2.951 1.00 -0.97 H new ATOM 323 N LEU A 19 5.376 2.453 -0.673 1.00 -0.73 N ATOM 324 CA LEU A 19 5.268 1.928 -2.028 1.00 0.36 C ATOM 325 C LEU A 19 4.904 0.459 -2.045 1.00 0.57 C ATOM 326 O LEU A 19 4.405 0.020 -3.067 1.00 -0.57 O ATOM 327 CB LEU A 19 6.540 2.193 -2.885 1.00 0.00 C ATOM 328 CG LEU A 19 7.722 1.197 -2.692 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.846 1.506 -3.715 1.00 0.00 C ATOM 330 CD2 LEU A 19 8.334 1.210 -1.267 1.00 0.00 C ATOM 0 H LEU A 19 6.297 2.805 -0.412 1.00 -0.73 H new ATOM 0 HA LEU A 19 4.450 2.481 -2.490 1.00 0.36 H new ATOM 0 HB2 LEU A 19 6.252 2.183 -3.936 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.899 3.198 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 19 7.300 0.205 -2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.669 0.805 -3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.454 1.406 -4.727 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.206 2.524 -3.564 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.150 0.490 -1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.715 2.207 -1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.568 0.943 -0.539 1.00 0.00 H new ATOM 342 N LYS A 20 5.137 -0.315 -0.957 1.00 -0.73 N ATOM 343 CA LYS A 20 4.830 -1.741 -0.971 1.00 0.36 C ATOM 344 C LYS A 20 3.919 -2.043 0.186 1.00 0.57 C ATOM 345 O LYS A 20 3.822 -1.229 1.088 1.00 -0.57 O ATOM 346 CB LYS A 20 6.087 -2.635 -0.822 1.00 0.00 C ATOM 347 CG LYS A 20 7.027 -2.582 -2.055 1.00 0.00 C ATOM 348 CD LYS A 20 7.454 -4.011 -2.481 1.00 0.00 C ATOM 349 CE LYS A 20 8.583 -4.013 -3.544 1.00 0.50 C ATOM 350 NZ LYS A 20 9.923 -4.017 -2.918 1.00 -0.85 N ATOM 0 H LYS A 20 5.529 0.029 -0.080 1.00 -0.73 H new ATOM 0 HA LYS A 20 4.372 -1.961 -1.935 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.642 -2.325 0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.774 -3.666 -0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.521 -2.086 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.910 -1.988 -1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.789 -4.562 -1.602 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.588 -4.540 -2.878 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.478 -4.888 -4.185 1.00 0.50 H new ATOM 0 HE3 LYS A 20 8.483 -3.136 -4.183 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 10.652 -4.018 -3.659 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 10.032 -3.169 -2.326 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 10.028 -4.867 -2.328 1.00 -0.85 H new ATOM 364 N CYS A 21 3.242 -3.205 0.175 1.00 -0.73 N ATOM 365 CA CYS A 21 2.329 -3.501 1.265 1.00 0.36 C ATOM 366 C CYS A 21 3.119 -3.756 2.525 1.00 0.57 C ATOM 367 O CYS A 21 4.246 -4.211 2.413 1.00 -0.57 O ATOM 368 CB CYS A 21 1.500 -4.751 0.890 1.00 0.05 C ATOM 369 SG CYS A 21 0.325 -5.158 2.206 1.00 -1.05 S ATOM 0 H CYS A 21 3.311 -3.920 -0.549 1.00 -0.73 H new ATOM 0 HA CYS A 21 1.659 -2.659 1.437 1.00 0.36 H new ATOM 0 HB2 CYS A 21 0.963 -4.571 -0.041 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.166 -5.596 0.716 1.00 0.05 H new ATOM 0 HG CYS A 21 0.171 -4.128 2.984 1.00 -1.05 H new ATOM 374 N PHE A 22 2.539 -3.491 3.718 1.00 -0.73 N ATOM 375 CA PHE A 22 3.215 -3.784 4.978 1.00 0.36 C ATOM 376 C PHE A 22 2.578 -5.000 5.614 1.00 0.57 C ATOM 377 O PHE A 22 2.354 -5.029 6.813 1.00 -0.57 O ATOM 378 CB PHE A 22 3.169 -2.509 5.856 1.00 0.14 C ATOM 379 CG PHE A 22 4.022 -2.608 7.130 1.00 -0.14 C ATOM 380 CD1 PHE A 22 5.408 -2.772 7.045 1.00 -0.15 C ATOM 381 CD2 PHE A 22 3.425 -2.513 8.392 1.00 -0.15 C ATOM 382 CE1 PHE A 22 6.181 -2.891 8.202 1.00 -0.15 C ATOM 383 CE2 PHE A 22 4.200 -2.597 9.550 1.00 -0.15 C ATOM 384 CZ PHE A 22 5.578 -2.799 9.458 1.00 -0.15 C ATOM 0 H PHE A 22 1.612 -3.078 3.822 1.00 -0.73 H new ATOM 0 HA PHE A 22 4.266 -4.037 4.835 1.00 0.36 H new ATOM 0 HB2 PHE A 22 3.510 -1.659 5.265 1.00 0.14 H new ATOM 0 HB3 PHE A 22 2.135 -2.308 6.136 1.00 0.14 H new ATOM 0 HD1 PHE A 22 5.885 -2.807 6.077 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 2.357 -2.374 8.471 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 7.246 -3.054 8.125 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 3.732 -2.505 10.519 1.00 -0.15 H new ATOM 0 HZ PHE A 22 6.175 -2.884 10.354 1.00 -0.15 H new ATOM 394 N ARG A 23 2.304 -6.029 4.782 1.00 -0.73 N ATOM 395 CA ARG A 23 1.843 -7.325 5.273 1.00 0.36 C ATOM 396 C ARG A 23 2.490 -8.389 4.405 1.00 0.57 C ATOM 397 O ARG A 23 3.226 -9.206 4.932 1.00 -0.57 O ATOM 398 CB ARG A 23 0.295 -7.512 5.277 1.00 0.00 C ATOM 399 CG ARG A 23 -0.153 -8.417 6.461 1.00 0.00 C ATOM 400 CD ARG A 23 -1.471 -9.212 6.238 1.00 0.33 C ATOM 401 NE ARG A 23 -2.713 -8.440 6.285 1.00 -0.84 N ATOM 402 CZ ARG A 23 -3.900 -8.970 6.084 1.00 1.20 C ATOM 403 NH1 ARG A 23 -4.080 -10.247 5.850 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -4.966 -8.211 6.123 1.00 -0.97 N ATOM 0 H ARG A 23 2.398 -5.976 3.768 1.00 -0.73 H new ATOM 0 HA ARG A 23 2.133 -7.402 6.321 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -0.192 -6.540 5.353 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.024 -7.956 4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.646 -9.126 6.675 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.271 -7.793 7.347 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.412 -9.706 5.268 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -1.528 -9.997 6.992 1.00 0.33 H new ATOM 0 HE ARG A 23 -2.656 -7.441 6.484 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -3.279 -10.877 5.818 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -5.021 -10.610 5.700 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -4.874 -7.212 6.309 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -5.888 -8.618 5.968 1.00 -0.97 H new ATOM 418 N CYS A 24 2.231 -8.382 3.075 1.00 -0.73 N ATOM 419 CA CYS A 24 2.839 -9.354 2.169 1.00 0.36 C ATOM 420 C CYS A 24 3.999 -8.786 1.377 1.00 0.57 C ATOM 421 O CYS A 24 4.598 -9.529 0.617 1.00 -0.57 O ATOM 422 CB CYS A 24 1.741 -9.890 1.210 1.00 0.05 C ATOM 423 SG CYS A 24 0.961 -8.565 0.228 1.00 -1.05 S ATOM 0 H CYS A 24 1.608 -7.715 2.620 1.00 -0.73 H new ATOM 0 HA CYS A 24 3.254 -10.161 2.773 1.00 0.36 H new ATOM 0 HB2 CYS A 24 2.180 -10.626 0.537 1.00 0.05 H new ATOM 0 HB3 CYS A 24 0.976 -10.405 1.791 1.00 0.05 H new ATOM 0 HG CYS A 24 0.766 -8.983 -0.987 1.00 -1.05 H new ATOM 428 N GLY A 25 4.362 -7.491 1.510 1.00 -0.73 N ATOM 429 CA GLY A 25 5.494 -6.977 0.747 1.00 0.36 C ATOM 430 C GLY A 25 5.262 -6.929 -0.744 1.00 0.57 C ATOM 431 O GLY A 25 6.224 -6.696 -1.458 1.00 -0.57 O ATOM 0 H GLY A 25 3.901 -6.814 2.117 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 5.730 -5.973 1.100 1.00 0.36 H new ATOM 0 HA3 GLY A 25 6.366 -7.599 0.948 1.00 0.36 H new ATOM 435 N ALA A 26 4.026 -7.124 -1.251 1.00 -0.73 N ATOM 436 CA ALA A 26 3.797 -7.001 -2.684 1.00 0.36 C ATOM 437 C ALA A 26 3.552 -5.545 -2.987 1.00 0.57 C ATOM 438 O ALA A 26 3.287 -4.795 -2.060 1.00 -0.57 O ATOM 439 CB ALA A 26 2.575 -7.846 -3.118 1.00 0.00 C ATOM 0 H ALA A 26 3.201 -7.360 -0.699 1.00 -0.73 H new ATOM 0 HA ALA A 26 4.665 -7.367 -3.233 1.00 0.36 H new ATOM 0 HB1 ALA A 26 2.422 -7.740 -4.192 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.754 -8.894 -2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.687 -7.500 -2.589 1.00 0.00 H new ATOM 445 N ASP A 27 3.637 -5.134 -4.271 1.00 -0.73 N ATOM 446 CA ASP A 27 3.361 -3.746 -4.619 1.00 0.36 C ATOM 447 C ASP A 27 1.932 -3.653 -5.093 1.00 0.57 C ATOM 448 O ASP A 27 1.475 -4.591 -5.727 1.00 -0.57 O ATOM 449 CB ASP A 27 4.342 -3.275 -5.717 1.00 -0.11 C ATOM 450 CG ASP A 27 4.209 -1.801 -5.978 1.00 0.91 C ATOM 451 OD1 ASP A 27 3.100 -1.377 -6.403 1.00 -0.90 O ATOM 452 OD2 ASP A 27 5.210 -1.063 -5.774 1.00 -0.90 O ATOM 0 H ASP A 27 3.888 -5.734 -5.056 1.00 -0.73 H new ATOM 0 HA ASP A 27 3.497 -3.099 -3.752 1.00 0.36 H new ATOM 0 HB2 ASP A 27 5.364 -3.501 -5.414 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 4.152 -3.827 -6.637 1.00 -0.11 H new ATOM 457 N LYS A 28 1.211 -2.544 -4.816 1.00 -0.73 N ATOM 458 CA LYS A 28 -0.144 -2.416 -5.344 1.00 0.36 C ATOM 459 C LYS A 28 -0.175 -2.677 -6.833 1.00 0.57 C ATOM 460 O LYS A 28 -1.218 -3.089 -7.316 1.00 -0.57 O ATOM 461 CB LYS A 28 -0.776 -1.012 -5.110 1.00 0.00 C ATOM 462 CG LYS A 28 0.121 0.145 -5.627 1.00 0.00 C ATOM 463 CD LYS A 28 -0.647 1.368 -6.186 1.00 0.00 C ATOM 464 CE LYS A 28 -1.361 2.199 -5.093 1.00 0.50 C ATOM 465 NZ LYS A 28 -1.583 3.579 -5.573 1.00 -0.85 N ATOM 0 H LYS A 28 1.537 -1.759 -4.252 1.00 -0.73 H new ATOM 0 HA LYS A 28 -0.725 -3.158 -4.797 1.00 0.36 H new ATOM 0 HB2 LYS A 28 -1.744 -0.966 -5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.960 -0.875 -4.045 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.763 0.479 -4.812 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.774 -0.243 -6.408 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.050 2.011 -6.723 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.385 1.024 -6.910 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.314 1.736 -4.837 1.00 0.50 H new ATOM 0 HE3 LYS A 28 -0.759 2.213 -4.184 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 -2.063 4.131 -4.834 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 -0.668 4.021 -5.796 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 -2.175 3.558 -6.428 1.00 -0.85 H new ATOM 479 N PHE A 29 0.932 -2.435 -7.571 1.00 -0.73 N ATOM 480 CA PHE A 29 0.919 -2.585 -9.018 1.00 0.36 C ATOM 481 C PHE A 29 1.872 -3.688 -9.412 1.00 0.57 C ATOM 482 O PHE A 29 2.454 -3.609 -10.482 1.00 -0.57 O ATOM 483 CB PHE A 29 1.315 -1.208 -9.616 1.00 0.14 C ATOM 484 CG PHE A 29 0.427 -0.835 -10.806 1.00 -0.14 C ATOM 485 CD1 PHE A 29 -0.892 -0.435 -10.570 1.00 -0.15 C ATOM 486 CD2 PHE A 29 0.916 -0.875 -12.114 1.00 -0.15 C ATOM 487 CE1 PHE A 29 -1.709 -0.043 -11.632 1.00 -0.15 C ATOM 488 CE2 PHE A 29 0.101 -0.475 -13.176 1.00 -0.15 C ATOM 489 CZ PHE A 29 -1.209 -0.056 -12.936 1.00 -0.15 C ATOM 0 H PHE A 29 1.827 -2.140 -7.182 1.00 -0.73 H new ATOM 0 HA PHE A 29 -0.062 -2.869 -9.400 1.00 0.36 H new ATOM 0 HB2 PHE A 29 1.235 -0.440 -8.847 1.00 0.14 H new ATOM 0 HB3 PHE A 29 2.357 -1.234 -9.933 1.00 0.14 H new ATOM 0 HD1 PHE A 29 -1.280 -0.429 -9.562 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 1.923 -1.215 -12.304 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 -2.726 0.270 -11.446 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 0.485 -0.490 -14.185 1.00 -0.15 H new ATOM 0 HZ PHE A 29 -1.835 0.258 -13.758 1.00 -0.15 H new ATOM 499 N ASP A 30 2.042 -4.718 -8.554 1.00 -0.73 N ATOM 500 CA ASP A 30 2.924 -5.838 -8.874 1.00 0.36 C ATOM 501 C ASP A 30 4.387 -5.409 -9.003 1.00 0.00 C ATOM 502 O ASP A 30 5.221 -5.787 -8.182 1.00 0.00 O ATOM 503 CB ASP A 30 2.442 -6.652 -10.100 1.00 -0.11 C ATOM 504 CG ASP A 30 1.067 -7.193 -9.822 1.00 0.91 C ATOM 505 OD1 ASP A 30 0.072 -6.476 -10.112 1.00 -0.90 O ATOM 506 OD2 ASP A 30 0.974 -8.343 -9.314 1.00 -0.90 O ATOM 0 H ASP A 30 1.581 -4.788 -7.647 1.00 -0.73 H new ATOM 0 HA ASP A 30 2.870 -6.515 -8.021 1.00 0.36 H new ATOM 0 HB2 ASP A 30 2.425 -6.020 -10.988 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 3.134 -7.469 -10.304 1.00 -0.11 H new