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 -169:sc= 0.13 USER MOD Set 1.2: A 10 CYS SG : rot 160:sc= 0.188 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.375 K(o=-0.095,f=-4.8!) USER MOD Set 1.4: A 21 CYS SG : rot 166:sc= -0.127 USER MOD Set 1.5: A 24 CYS SG : rot -92:sc= 0.0882 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= 0.145 K(o=0.14,f=-2.7!) 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 -3.066 6.672 1.175 1.00 0.00 N ATOM 65 CA ASP A 4 -2.828 5.233 1.317 1.00 0.00 C ATOM 66 C ASP A 4 -3.471 4.385 0.236 1.00 0.00 C ATOM 67 O ASP A 4 -4.391 4.861 -0.409 1.00 0.00 O ATOM 68 CB ASP A 4 -3.362 4.776 2.700 1.00 0.00 C ATOM 69 CG ASP A 4 -4.727 5.339 2.982 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.609 5.245 2.087 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.931 5.878 4.103 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.752 5.085 1.222 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.403 3.687 2.733 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.670 5.092 3.480 1.00 0.00 H new ATOM 76 N TRP A 5 -2.996 3.129 0.034 1.00 0.00 N ATOM 77 CA TRP A 5 -3.522 2.275 -1.030 1.00 0.00 C ATOM 78 C TRP A 5 -3.830 0.890 -0.519 1.00 0.00 C ATOM 79 O TRP A 5 -3.235 0.498 0.473 1.00 0.00 O ATOM 80 CB TRP A 5 -2.512 2.173 -2.196 1.00 0.00 C ATOM 81 CG TRP A 5 -1.087 1.925 -1.766 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.151 2.870 -1.598 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.416 0.604 -1.474 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.985 2.320 -1.259 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.890 0.977 -1.210 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.813 -0.729 -1.443 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.887 0.030 -0.964 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.181 -1.688 -1.211 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.514 -1.314 -1.026 1.00 0.00 C ATOM 0 H TRP A 5 -2.258 2.701 0.594 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.445 2.732 -1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.823 1.368 -2.861 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.549 3.096 -2.774 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.312 3.930 -1.724 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.837 2.842 -1.057 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.844 -1.012 -1.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.901 0.324 -0.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.087 -2.733 -1.175 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.270 -2.079 -0.929 1.00 0.00 H new ATOM 100 N LEU A 6 -4.751 0.151 -1.193 1.00 0.00 N ATOM 101 CA LEU A 6 -5.099 -1.194 -0.735 1.00 0.00 C ATOM 102 C LEU A 6 -4.187 -2.172 -1.430 1.00 0.00 C ATOM 103 O LEU A 6 -3.955 -1.995 -2.617 1.00 0.00 O ATOM 104 CB LEU A 6 -6.577 -1.596 -1.041 1.00 0.00 C ATOM 105 CG LEU A 6 -7.300 -2.225 0.189 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.749 -1.119 1.177 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.543 -3.032 -0.257 1.00 0.00 C ATOM 0 H LEU A 6 -5.245 0.463 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.984 -1.209 0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.128 -0.714 -1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.592 -2.306 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.594 -2.893 0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.252 -1.575 2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.877 -0.565 1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.435 -0.438 0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.031 -3.461 0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.239 -2.372 -0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.235 -3.832 -0.930 1.00 0.00 H new ATOM 119 N CYS A 7 -3.677 -3.204 -0.728 1.00 0.00 N ATOM 120 CA CYS A 7 -2.780 -4.148 -1.389 1.00 0.00 C ATOM 121 C CYS A 7 -3.607 -5.015 -2.298 1.00 0.00 C ATOM 122 O CYS A 7 -4.803 -5.103 -2.064 1.00 0.00 O ATOM 123 CB CYS A 7 -2.055 -5.005 -0.321 1.00 0.00 C ATOM 124 SG CYS A 7 -0.590 -5.903 -0.898 1.00 -1.00 S ATOM 0 H CYS A 7 -3.866 -3.394 0.256 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.024 -3.623 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.759 -4.354 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.765 -5.726 0.083 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.218 -6.756 0.010 1.00 -1.00 H new ATOM 129 N ASN A 8 -2.985 -5.655 -3.317 1.00 0.00 N ATOM 130 CA ASN A 8 -3.721 -6.585 -4.172 1.00 0.00 C ATOM 131 C ASN A 8 -3.287 -7.994 -3.835 1.00 0.00 C ATOM 132 O ASN A 8 -3.217 -8.840 -4.712 1.00 0.00 O ATOM 133 CB ASN A 8 -3.510 -6.197 -5.662 1.00 0.00 C ATOM 134 CG ASN A 8 -4.826 -6.043 -6.383 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.108 -4.966 -6.883 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.654 -7.103 -6.454 1.00 0.00 N ATOM 0 H ASN A 8 -2.000 -5.541 -3.554 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.795 -6.532 -3.997 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.950 -5.264 -5.721 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.910 -6.960 -6.157 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.548 -7.020 -6.937 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.387 -7.989 -6.025 1.00 0.00 H new ATOM 143 N LYS A 9 -2.996 -8.246 -2.539 1.00 0.00 N ATOM 144 CA LYS A 9 -2.518 -9.554 -2.102 1.00 0.00 C ATOM 145 C LYS A 9 -3.115 -9.813 -0.736 1.00 0.00 C ATOM 146 O LYS A 9 -3.898 -10.743 -0.611 1.00 0.00 O ATOM 147 CB LYS A 9 -0.962 -9.541 -2.059 1.00 0.00 C ATOM 148 CG LYS A 9 -0.236 -10.578 -2.967 1.00 0.00 C ATOM 149 CD LYS A 9 -0.008 -11.965 -2.299 1.00 0.00 C ATOM 150 CE LYS A 9 -1.247 -12.894 -2.320 1.00 0.00 C ATOM 151 NZ LYS A 9 -1.068 -14.031 -1.394 1.00 1.00 N ATOM 0 H LYS A 9 -3.087 -7.559 -1.791 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.819 -10.348 -2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.621 -8.544 -2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.647 -9.709 -1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.819 -10.718 -3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.729 -10.169 -3.266 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.817 -12.467 -2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.299 -11.811 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.136 -12.328 -2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.411 -13.266 -3.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.911 -14.640 -1.425 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -0.232 -14.581 -1.678 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -0.935 -13.673 -0.427 1.00 1.00 H new ATOM 165 N CYS A 10 -2.772 -8.981 0.280 1.00 0.00 N ATOM 166 CA CYS A 10 -3.347 -9.118 1.619 1.00 0.00 C ATOM 167 C CYS A 10 -4.342 -8.023 1.957 1.00 0.00 C ATOM 168 O CYS A 10 -4.673 -7.873 3.123 1.00 0.00 O ATOM 169 CB CYS A 10 -2.165 -9.131 2.620 1.00 0.00 C ATOM 170 SG CYS A 10 -1.505 -7.441 2.724 1.00 -1.00 S ATOM 0 H CYS A 10 -2.103 -8.216 0.187 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.921 -10.043 1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.499 -9.472 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.391 -9.823 2.288 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.825 -7.307 3.824 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.841 -7.255 0.964 1.00 0.00 N ATOM 176 CA CYS A 11 -5.891 -6.269 1.212 1.00 0.00 C ATOM 177 C CYS A 11 -5.675 -5.352 2.395 1.00 0.00 C ATOM 178 O CYS A 11 -6.649 -5.008 3.049 1.00 0.00 O ATOM 179 CB CYS A 11 -7.242 -7.016 1.342 1.00 0.00 C ATOM 180 SG CYS A 11 -7.450 -8.187 -0.041 1.00 0.00 S ATOM 0 H CYS A 11 -4.530 -7.305 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.878 -5.593 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.280 -7.552 2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.063 -6.299 1.348 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.586 -8.807 0.083 1.00 0.00 H new ATOM 186 N LEU A 12 -4.422 -4.935 2.678 1.00 0.00 N ATOM 187 CA LEU A 12 -4.161 -4.030 3.795 1.00 0.00 C ATOM 188 C LEU A 12 -4.068 -2.613 3.275 1.00 0.00 C ATOM 189 O LEU A 12 -3.642 -2.434 2.144 1.00 0.00 O ATOM 190 CB LEU A 12 -2.875 -4.539 4.504 1.00 0.00 C ATOM 191 CG LEU A 12 -2.446 -3.717 5.749 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.525 -4.597 6.630 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.687 -2.419 5.370 1.00 0.00 C ATOM 0 H LEU A 12 -3.593 -5.211 2.152 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.964 -4.019 4.532 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.030 -5.575 4.806 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.056 -4.536 3.785 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.350 -3.425 6.284 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.215 -4.033 7.509 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.066 -5.490 6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.645 -4.889 6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.410 -1.882 6.277 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.787 -2.674 4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.330 -1.788 4.756 1.00 0.00 H new ATOM 205 N ASN A 13 -4.455 -1.603 4.095 1.00 0.00 N ATOM 206 CA ASN A 13 -4.388 -0.205 3.668 1.00 0.00 C ATOM 207 C ASN A 13 -3.003 0.333 3.952 1.00 0.00 C ATOM 208 O ASN A 13 -2.780 0.846 5.037 1.00 0.00 O ATOM 209 CB ASN A 13 -5.465 0.589 4.455 1.00 0.00 C ATOM 210 CG ASN A 13 -5.521 2.037 4.038 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.962 2.872 4.732 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.191 2.364 2.912 1.00 0.00 N ATOM 0 H ASN A 13 -4.811 -1.740 5.041 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.579 -0.109 2.599 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.441 0.129 4.298 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.252 0.528 5.522 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.243 3.338 2.614 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.645 1.637 2.359 1.00 0.00 H new ATOM 219 N ASN A 14 -2.052 0.215 2.997 1.00 0.00 N ATOM 220 CA ASN A 14 -0.676 0.627 3.275 1.00 0.00 C ATOM 221 C ASN A 14 -0.518 2.100 3.030 1.00 0.00 C ATOM 222 O ASN A 14 -1.273 2.639 2.241 1.00 0.00 O ATOM 223 CB ASN A 14 0.369 -0.096 2.394 1.00 0.00 C ATOM 224 CG ASN A 14 0.319 -1.563 2.716 1.00 0.00 C ATOM 225 OD1 ASN A 14 1.049 -1.996 3.592 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.542 -2.349 2.042 1.00 0.00 N ATOM 0 H ASN A 14 -2.213 -0.151 2.059 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.496 0.365 4.318 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.156 0.069 1.338 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.366 0.301 2.583 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.600 -3.344 2.258 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.136 -1.949 1.316 1.00 0.00 H new ATOM 233 N PHE A 15 0.461 2.754 3.688 1.00 0.00 N ATOM 234 CA PHE A 15 0.598 4.195 3.521 1.00 0.00 C ATOM 235 C PHE A 15 0.937 4.512 2.087 1.00 0.00 C ATOM 236 O PHE A 15 1.351 3.633 1.350 1.00 0.00 O ATOM 237 CB PHE A 15 1.696 4.796 4.434 1.00 0.00 C ATOM 238 CG PHE A 15 1.241 5.071 5.879 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.312 4.263 6.542 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.772 6.176 6.552 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.112 4.580 7.834 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.350 6.498 7.846 1.00 0.00 C ATOM 243 CZ PHE A 15 0.397 5.704 8.484 1.00 0.00 C ATOM 0 H PHE A 15 1.139 2.319 4.314 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.357 4.639 3.802 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.546 4.114 4.457 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.048 5.729 3.993 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.081 3.386 6.050 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.517 6.788 6.066 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.837 3.953 8.332 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.761 7.360 8.350 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.055 5.958 9.476 1.00 0.00 H new ATOM 253 N ARG A 16 0.759 5.788 1.685 1.00 0.00 N ATOM 254 CA ARG A 16 1.156 6.187 0.341 1.00 0.00 C ATOM 255 C ARG A 16 2.651 6.128 0.209 1.00 0.00 C ATOM 256 O ARG A 16 3.139 5.492 -0.712 1.00 0.00 O ATOM 257 CB ARG A 16 0.701 7.635 0.053 1.00 0.00 C ATOM 258 CG ARG A 16 1.329 8.280 -1.207 1.00 0.00 C ATOM 259 CD ARG A 16 1.007 7.521 -2.519 1.00 0.00 C ATOM 260 NE ARG A 16 1.582 8.236 -3.657 1.00 0.00 N ATOM 261 CZ ARG A 16 1.494 7.813 -4.898 1.00 1.00 C ATOM 262 NH1 ARG A 16 0.867 6.711 -5.233 1.00 0.00 N ATOM 263 NH2 ARG A 16 2.060 8.525 -5.845 1.00 0.00 N ATOM 0 H ARG A 16 0.356 6.529 2.258 1.00 0.00 H new ATOM 0 HA ARG A 16 0.687 5.504 -0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.384 7.644 -0.055 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.941 8.254 0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.974 9.307 -1.295 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.411 8.327 -1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.409 6.509 -2.473 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.072 7.430 -2.642 1.00 0.00 H new ATOM 0 HE ARG A 16 2.078 9.109 -3.478 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.420 6.140 -4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.826 6.425 -6.211 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.554 9.386 -5.610 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.005 8.217 -6.816 1.00 0.00 H new ATOM 277 N LYS A 17 3.380 6.808 1.120 1.00 0.00 N ATOM 278 CA LYS A 17 4.828 6.875 0.973 1.00 0.00 C ATOM 279 C LYS A 17 5.376 5.478 0.846 1.00 0.00 C ATOM 280 O LYS A 17 6.367 5.302 0.155 1.00 0.00 O ATOM 281 CB LYS A 17 5.482 7.687 2.126 1.00 0.00 C ATOM 282 CG LYS A 17 5.530 6.908 3.468 1.00 0.00 C ATOM 283 CD LYS A 17 6.848 6.095 3.610 1.00 0.00 C ATOM 284 CE LYS A 17 7.934 6.945 4.317 1.00 0.00 C ATOM 285 NZ LYS A 17 9.283 6.374 4.114 1.00 1.00 N ATOM 0 H LYS A 17 2.998 7.296 1.930 1.00 0.00 H new ATOM 0 HA LYS A 17 5.079 7.417 0.062 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.496 7.965 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.927 8.614 2.270 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.442 7.608 4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.677 6.233 3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.662 5.185 4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.201 5.788 2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.907 7.965 3.933 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.717 7.000 5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.987 6.966 4.599 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 9.314 5.410 4.503 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 9.498 6.344 3.097 1.00 1.00 H new ATOM 299 N ARG A 18 4.732 4.471 1.480 1.00 0.00 N ATOM 300 CA ARG A 18 5.206 3.111 1.314 1.00 0.00 C ATOM 301 C ARG A 18 5.049 2.723 -0.134 1.00 0.00 C ATOM 302 O ARG A 18 3.938 2.474 -0.567 1.00 0.00 O ATOM 303 CB ARG A 18 4.387 2.101 2.158 1.00 0.00 C ATOM 304 CG ARG A 18 4.588 2.197 3.694 1.00 0.00 C ATOM 305 CD ARG A 18 5.672 1.250 4.276 1.00 0.00 C ATOM 306 NE ARG A 18 7.047 1.664 4.015 1.00 0.00 N ATOM 307 CZ ARG A 18 8.091 0.905 4.262 1.00 1.00 C ATOM 308 NH1 ARG A 18 8.009 -0.281 4.819 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.279 1.359 3.940 1.00 0.00 N ATOM 0 H ARG A 18 3.917 4.582 2.084 1.00 0.00 H new ATOM 0 HA ARG A 18 6.245 3.079 1.641 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.329 2.244 1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.646 1.092 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.851 3.224 3.947 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.638 1.981 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.528 1.174 5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.523 0.252 3.864 1.00 0.00 H new ATOM 0 HE ARG A 18 7.206 2.591 3.620 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.099 -0.658 5.084 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.855 -0.825 4.986 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.374 2.279 3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.108 0.792 4.120 1.00 0.00 H new ATOM 323 N LEU A 19 6.161 2.648 -0.893 1.00 0.00 N ATOM 324 CA LEU A 19 6.097 2.000 -2.192 1.00 0.00 C ATOM 325 C LEU A 19 5.658 0.557 -2.055 1.00 0.00 C ATOM 326 O LEU A 19 5.024 0.081 -2.984 1.00 0.00 O ATOM 327 CB LEU A 19 7.423 2.072 -3.005 1.00 0.00 C ATOM 328 CG LEU A 19 8.643 1.256 -2.465 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.509 0.769 -3.659 1.00 0.00 C ATOM 330 CD2 LEU A 19 9.557 2.052 -1.491 1.00 0.00 C ATOM 0 H LEU A 19 7.075 3.017 -0.631 1.00 0.00 H new ATOM 0 HA LEU A 19 5.355 2.564 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.215 1.734 -4.020 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.721 3.118 -3.072 1.00 0.00 H new ATOM 0 HG LEU A 19 8.221 0.424 -1.902 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.360 0.200 -3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.907 0.135 -4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.869 1.630 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.379 1.416 -1.162 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.958 2.928 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.976 2.371 -0.626 1.00 0.00 H new ATOM 342 N LYS A 20 5.982 -0.146 -0.940 1.00 0.00 N ATOM 343 CA LYS A 20 5.688 -1.576 -0.843 1.00 0.00 C ATOM 344 C LYS A 20 4.875 -1.926 0.373 1.00 0.00 C ATOM 345 O LYS A 20 4.833 -1.167 1.323 1.00 0.00 O ATOM 346 CB LYS A 20 6.994 -2.408 -0.804 1.00 0.00 C ATOM 347 CG LYS A 20 7.478 -2.779 -2.228 1.00 0.00 C ATOM 348 CD LYS A 20 8.775 -3.624 -2.140 1.00 0.00 C ATOM 349 CE LYS A 20 9.226 -4.092 -3.545 1.00 0.00 C ATOM 350 NZ LYS A 20 10.366 -5.032 -3.442 1.00 1.00 N ATOM 0 H LYS A 20 6.436 0.254 -0.119 1.00 0.00 H new ATOM 0 HA LYS A 20 5.105 -1.816 -1.732 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.771 -1.842 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.829 -3.318 -0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.703 -3.340 -2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.662 -1.874 -2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.567 -3.035 -1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.607 -4.490 -1.500 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.394 -4.576 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.512 -3.229 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.654 -5.334 -4.395 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.165 -4.559 -2.973 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 10.081 -5.864 -2.886 1.00 1.00 H new ATOM 364 N CYS A 21 4.199 -3.095 0.348 1.00 0.00 N ATOM 365 CA CYS A 21 3.300 -3.426 1.445 1.00 0.00 C ATOM 366 C CYS A 21 4.093 -3.603 2.711 1.00 0.00 C ATOM 367 O CYS A 21 5.274 -3.892 2.602 1.00 0.00 O ATOM 368 CB CYS A 21 2.544 -4.730 1.100 1.00 0.00 C ATOM 369 SG CYS A 21 1.339 -5.145 2.385 1.00 -1.00 S ATOM 0 H CYS A 21 4.261 -3.793 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 21 2.581 -2.621 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.035 -4.616 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.256 -5.548 0.987 1.00 0.00 H new ATOM 0 HG CYS A 21 0.529 -6.060 1.941 1.00 -1.00 H new ATOM 374 N PHE A 22 3.463 -3.440 3.900 1.00 0.00 N ATOM 375 CA PHE A 22 4.172 -3.647 5.158 1.00 0.00 C ATOM 376 C PHE A 22 3.773 -4.995 5.717 1.00 0.00 C ATOM 377 O PHE A 22 3.559 -5.112 6.913 1.00 0.00 O ATOM 378 CB PHE A 22 3.823 -2.466 6.108 1.00 0.00 C ATOM 379 CG PHE A 22 4.983 -2.009 7.009 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.968 -2.884 7.483 1.00 0.00 C ATOM 381 CD2 PHE A 22 5.063 -0.657 7.354 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.080 -2.386 8.166 1.00 0.00 C ATOM 383 CE2 PHE A 22 6.173 -0.153 8.036 1.00 0.00 C ATOM 384 CZ PHE A 22 7.196 -1.018 8.424 1.00 0.00 C ATOM 0 H PHE A 22 2.484 -3.171 4.000 1.00 0.00 H new ATOM 0 HA PHE A 22 5.254 -3.658 5.027 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.490 -1.619 5.508 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.983 -2.759 6.738 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.868 -3.947 7.320 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.254 0.008 7.089 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.854 -3.062 8.496 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.239 0.901 8.262 1.00 0.00 H new ATOM 0 HZ PHE A 22 8.074 -0.632 8.921 1.00 0.00 H new ATOM 394 N ARG A 23 3.663 -6.031 4.848 1.00 0.00 N ATOM 395 CA ARG A 23 3.239 -7.354 5.302 1.00 0.00 C ATOM 396 C ARG A 23 3.675 -8.409 4.306 1.00 0.00 C ATOM 397 O ARG A 23 4.404 -9.300 4.713 1.00 0.00 O ATOM 398 CB ARG A 23 1.710 -7.356 5.595 1.00 0.00 C ATOM 399 CG ARG A 23 1.307 -8.328 6.742 1.00 0.00 C ATOM 400 CD ARG A 23 -0.029 -7.926 7.422 1.00 0.00 C ATOM 401 NE ARG A 23 -1.218 -8.126 6.590 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.024 -9.160 6.676 1.00 1.00 C ATOM 403 NH1 ARG A 23 -1.755 -10.245 7.365 1.00 0.00 N ATOM 404 NH2 ARG A 23 -3.171 -9.111 6.041 1.00 0.00 N ATOM 0 H ARG A 23 3.861 -5.966 3.849 1.00 0.00 H new ATOM 0 HA ARG A 23 3.727 -7.605 6.244 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.395 -6.346 5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.173 -7.632 4.688 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.218 -9.338 6.343 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.099 -8.350 7.490 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.142 -8.502 8.340 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.026 -6.876 7.709 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.436 -7.412 5.895 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.875 -10.320 7.875 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.426 -11.013 7.390 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.418 -8.284 5.497 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.816 -9.900 6.091 1.00 0.00 H new ATOM 418 N CYS A 24 3.269 -8.317 3.014 1.00 0.00 N ATOM 419 CA CYS A 24 3.771 -9.229 1.981 1.00 0.00 C ATOM 420 C CYS A 24 4.672 -8.534 0.977 1.00 0.00 C ATOM 421 O CYS A 24 4.875 -9.080 -0.097 1.00 0.00 O ATOM 422 CB CYS A 24 2.561 -9.875 1.263 1.00 0.00 C ATOM 423 SG CYS A 24 1.598 -8.592 0.395 1.00 -1.00 S ATOM 0 H CYS A 24 2.602 -7.624 2.675 1.00 0.00 H new ATOM 0 HA CYS A 24 4.381 -9.991 2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.907 -10.626 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.929 -10.389 1.987 1.00 0.00 H new ATOM 0 HG CYS A 24 0.651 -8.159 1.173 1.00 -1.00 H new ATOM 428 N GLY A 25 5.226 -7.340 1.285 1.00 0.00 N ATOM 429 CA GLY A 25 6.119 -6.644 0.360 1.00 0.00 C ATOM 430 C GLY A 25 5.712 -6.596 -1.093 1.00 0.00 C ATOM 431 O GLY A 25 6.591 -6.354 -1.903 1.00 0.00 O ATOM 0 H GLY A 25 5.066 -6.849 2.164 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.236 -5.619 0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.100 -7.115 0.420 1.00 0.00 H new ATOM 435 N ALA A 26 4.427 -6.801 -1.466 1.00 0.00 N ATOM 436 CA ALA A 26 4.066 -6.736 -2.877 1.00 0.00 C ATOM 437 C ALA A 26 3.827 -5.290 -3.220 1.00 0.00 C ATOM 438 O ALA A 26 3.088 -4.647 -2.489 1.00 0.00 O ATOM 439 CB ALA A 26 2.791 -7.566 -3.150 1.00 0.00 C ATOM 0 H ALA A 26 3.658 -7.005 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 26 4.867 -7.149 -3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.537 -7.505 -4.208 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.969 -8.607 -2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.966 -7.172 -2.556 1.00 0.00 H new ATOM 445 N ASP A 27 4.438 -4.750 -4.298 1.00 0.00 N ATOM 446 CA ASP A 27 4.211 -3.341 -4.599 1.00 0.00 C ATOM 447 C ASP A 27 2.811 -3.191 -5.130 1.00 0.00 C ATOM 448 O ASP A 27 2.337 -4.111 -5.774 1.00 0.00 O ATOM 449 CB ASP A 27 5.242 -2.788 -5.614 1.00 0.00 C ATOM 450 CG ASP A 27 5.266 -1.283 -5.631 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.233 -0.668 -6.005 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.326 -0.701 -5.278 1.00 -0.50 O ATOM 0 H ASP A 27 5.059 -5.247 -4.937 1.00 0.00 H new ATOM 0 HA ASP A 27 4.335 -2.760 -3.685 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.234 -3.163 -5.364 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.003 -3.158 -6.611 1.00 0.00 H new ATOM 457 N LYS A 28 2.140 -2.044 -4.882 1.00 0.00 N ATOM 458 CA LYS A 28 0.814 -1.863 -5.459 1.00 0.00 C ATOM 459 C LYS A 28 0.830 -2.004 -6.964 1.00 0.00 C ATOM 460 O LYS A 28 -0.208 -2.362 -7.500 1.00 0.00 O ATOM 461 CB LYS A 28 0.185 -0.487 -5.112 1.00 0.00 C ATOM 462 CG LYS A 28 1.091 0.718 -5.495 1.00 0.00 C ATOM 463 CD LYS A 28 0.323 1.861 -6.210 1.00 0.00 C ATOM 464 CE LYS A 28 -0.678 2.574 -5.271 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.434 3.613 -6.004 1.00 1.00 N ATOM 0 H LYS A 28 2.484 -1.271 -4.313 1.00 0.00 H new ATOM 0 HA LYS A 28 0.206 -2.652 -5.015 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.771 -0.392 -5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.024 -0.450 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.559 1.113 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.894 0.368 -6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.037 2.589 -6.596 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.213 1.454 -7.067 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.369 1.845 -4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.142 3.027 -4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.100 4.080 -5.356 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.773 4.318 -6.387 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.961 3.173 -6.785 1.00 1.00 H new ATOM 479 N PHE A 29 1.966 -1.732 -7.653 1.00 0.00 N ATOM 480 CA PHE A 29 1.993 -1.785 -9.113 1.00 0.00 C ATOM 481 C PHE A 29 2.860 -2.934 -9.582 1.00 0.00 C ATOM 482 O PHE A 29 3.304 -2.905 -10.719 1.00 0.00 O ATOM 483 CB PHE A 29 2.490 -0.409 -9.638 1.00 0.00 C ATOM 484 CG PHE A 29 1.577 0.172 -10.728 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.479 -0.453 -11.975 1.00 0.00 C ATOM 486 CD2 PHE A 29 0.838 1.337 -10.495 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.658 0.075 -12.973 1.00 0.00 C ATOM 488 CE2 PHE A 29 0.027 1.876 -11.497 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.065 1.244 -12.738 1.00 0.00 C ATOM 0 H PHE A 29 2.854 -1.479 -7.219 1.00 0.00 H new ATOM 0 HA PHE A 29 0.996 -1.970 -9.514 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.549 0.293 -8.806 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.499 -0.519 -10.035 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.044 -1.353 -12.168 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.895 1.824 -9.533 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.583 -0.423 -13.929 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.529 2.783 -11.311 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.693 1.658 -13.513 1.00 0.00 H new ATOM 499 N ASP A 30 3.127 -3.968 -8.748 1.00 0.00 N ATOM 500 CA ASP A 30 3.949 -5.078 -9.221 1.00 0.00 C ATOM 501 C ASP A 30 3.742 -6.317 -8.347 1.00 0.00 C ATOM 502 O ASP A 30 4.708 -6.959 -7.938 1.00 0.00 O ATOM 503 CB ASP A 30 5.442 -4.651 -9.253 1.00 0.00 C ATOM 504 CG ASP A 30 6.244 -5.548 -10.157 1.00 0.00 C ATOM 505 OD1 ASP A 30 6.031 -5.481 -11.398 1.00 -0.50 O ATOM 506 OD2 ASP A 30 7.096 -6.321 -9.638 1.00 -0.50 O ATOM 0 H ASP A 30 2.796 -4.046 -7.786 1.00 0.00 H new ATOM 0 HA ASP A 30 3.644 -5.339 -10.234 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.521 -3.619 -9.596 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.854 -4.684 -8.245 1.00 0.00 H new