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 -174:sc= 0.114 USER MOD Set 1.2: A 10 CYS SG : rot -29:sc= 0.127 USER MOD Set 1.3: A 14 ASN : amide:sc= 0.16 K(o=0.15,f=-2.4!) USER MOD Set 1.4: A 21 CYS SG : rot 174:sc= -0.254 USER MOD Set 1.5: A 24 CYS SG : rot -9:sc= 0.00233 USER MOD Single : A 8 ASN : amide:sc= -0.0463 X(o=-0.046,f=0.069) 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= -0.363 X(o=-0.36,f=-0.32) 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 -3.087 6.851 0.999 1.00 0.00 N ATOM 65 CA ASP A 4 -2.810 5.423 1.174 1.00 0.00 C ATOM 66 C ASP A 4 -3.473 4.533 0.141 1.00 0.00 C ATOM 67 O ASP A 4 -4.422 4.972 -0.488 1.00 0.00 O ATOM 68 CB ASP A 4 -3.263 5.016 2.601 1.00 0.00 C ATOM 69 CG ASP A 4 -4.644 5.527 2.910 1.00 0.00 C ATOM 70 OD1 ASP A 4 -5.538 5.404 2.031 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -4.848 6.052 4.037 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.739 5.277 1.035 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.247 3.930 2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.557 5.408 3.333 1.00 0.00 H new ATOM 76 N TRP A 5 -2.974 3.284 -0.039 1.00 0.00 N ATOM 77 CA TRP A 5 -3.483 2.402 -1.092 1.00 0.00 C ATOM 78 C TRP A 5 -3.762 1.027 -0.549 1.00 0.00 C ATOM 79 O TRP A 5 -3.229 0.712 0.501 1.00 0.00 O ATOM 80 CB TRP A 5 -2.463 2.303 -2.251 1.00 0.00 C ATOM 81 CG TRP A 5 -1.061 2.030 -1.777 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.143 2.970 -1.500 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.398 0.696 -1.546 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.981 2.401 -1.149 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.890 1.057 -1.198 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.790 -0.640 -1.626 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.887 0.106 -0.980 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.211 -1.601 -1.442 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.532 -1.233 -1.163 1.00 0.00 C ATOM 0 H TRP A 5 -2.230 2.879 0.529 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.414 2.828 -1.467 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.771 1.510 -2.933 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.474 3.234 -2.818 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.308 4.036 -1.558 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.821 2.910 -0.873 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.815 -0.919 -1.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.886 0.391 -0.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.041 -2.648 -1.517 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.291 -1.998 -1.088 1.00 0.00 H new ATOM 100 N LEU A 6 -4.595 0.223 -1.257 1.00 0.00 N ATOM 101 CA LEU A 6 -5.004 -1.080 -0.738 1.00 0.00 C ATOM 102 C LEU A 6 -4.282 -2.179 -1.477 1.00 0.00 C ATOM 103 O LEU A 6 -4.353 -2.205 -2.695 1.00 0.00 O ATOM 104 CB LEU A 6 -6.552 -1.182 -0.796 1.00 0.00 C ATOM 105 CG LEU A 6 -7.126 -2.361 0.053 1.00 0.00 C ATOM 106 CD1 LEU A 6 -8.279 -1.873 0.968 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.640 -3.499 -0.864 1.00 0.00 C ATOM 0 H LEU A 6 -4.983 0.459 -2.170 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.721 -1.196 0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.984 -0.246 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.862 -1.306 -1.834 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.317 -2.743 0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.662 -2.712 1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.906 -1.103 1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.080 -1.460 0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.035 -4.309 -0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.428 -3.116 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.818 -3.873 -1.475 1.00 0.00 H new ATOM 119 N CYS A 7 -3.567 -3.078 -0.759 1.00 0.00 N ATOM 120 CA CYS A 7 -2.749 -4.069 -1.449 1.00 0.00 C ATOM 121 C CYS A 7 -3.627 -5.009 -2.228 1.00 0.00 C ATOM 122 O CYS A 7 -4.756 -5.223 -1.813 1.00 0.00 O ATOM 123 CB CYS A 7 -1.899 -4.850 -0.414 1.00 0.00 C ATOM 124 SG CYS A 7 -0.655 -5.972 -1.111 1.00 -1.00 S ATOM 0 H CYS A 7 -3.547 -3.128 0.260 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.080 -3.565 -2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.394 -4.131 0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.571 -5.429 0.219 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.107 -6.660 -0.154 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.117 -5.579 -3.345 1.00 0.00 N ATOM 130 CA ASN A 8 -3.905 -6.529 -4.126 1.00 0.00 C ATOM 131 C ASN A 8 -3.431 -7.938 -3.847 1.00 0.00 C ATOM 132 O ASN A 8 -3.471 -8.765 -4.743 1.00 0.00 O ATOM 133 CB ASN A 8 -3.847 -6.165 -5.631 1.00 0.00 C ATOM 134 CG ASN A 8 -2.426 -6.109 -6.141 1.00 0.00 C ATOM 135 OD1 ASN A 8 -1.893 -7.144 -6.512 1.00 0.00 O ATOM 136 ND2 ASN A 8 -1.778 -4.923 -6.175 1.00 0.00 N ATOM 0 H ASN A 8 -2.182 -5.396 -3.710 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.952 -6.475 -3.829 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.410 -6.901 -6.205 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.329 -5.200 -5.790 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.818 -4.876 -6.517 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.249 -4.075 -5.859 1.00 0.00 H new ATOM 143 N LYS A 9 -2.996 -8.210 -2.596 1.00 0.00 N ATOM 144 CA LYS A 9 -2.502 -9.532 -2.216 1.00 0.00 C ATOM 145 C LYS A 9 -3.054 -9.842 -0.843 1.00 0.00 C ATOM 146 O LYS A 9 -3.809 -10.794 -0.716 1.00 0.00 O ATOM 147 CB LYS A 9 -0.947 -9.542 -2.230 1.00 0.00 C ATOM 148 CG LYS A 9 -0.343 -10.759 -2.977 1.00 0.00 C ATOM 149 CD LYS A 9 -0.675 -10.742 -4.496 1.00 0.00 C ATOM 150 CE LYS A 9 0.592 -10.682 -5.383 1.00 0.00 C ATOM 151 NZ LYS A 9 0.221 -10.680 -6.814 1.00 1.00 N ATOM 0 H LYS A 9 -2.981 -7.525 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.829 -10.296 -2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.590 -8.625 -2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.582 -9.539 -1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.739 -10.764 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.723 -11.680 -2.534 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.249 -11.634 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.309 -9.883 -4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.165 -9.785 -5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.234 -11.536 -5.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.082 -10.639 -7.396 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -0.307 -11.548 -7.037 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -0.373 -9.851 -7.017 1.00 1.00 H new ATOM 165 N CYS A 10 -2.691 -9.031 0.181 1.00 0.00 N ATOM 166 CA CYS A 10 -3.203 -9.224 1.536 1.00 0.00 C ATOM 167 C CYS A 10 -4.213 -8.175 1.954 1.00 0.00 C ATOM 168 O CYS A 10 -4.580 -8.159 3.119 1.00 0.00 O ATOM 169 CB CYS A 10 -1.996 -9.213 2.502 1.00 0.00 C ATOM 170 SG CYS A 10 -1.352 -7.514 2.555 1.00 -1.00 S ATOM 0 H CYS A 10 -2.049 -8.245 0.083 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.734 -10.175 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.299 -9.539 3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.226 -9.904 2.160 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.590 -6.924 1.421 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.684 -7.299 1.040 1.00 0.00 N ATOM 176 CA CYS A 11 -5.757 -6.369 1.374 1.00 0.00 C ATOM 177 C CYS A 11 -5.508 -5.489 2.579 1.00 0.00 C ATOM 178 O CYS A 11 -6.484 -5.096 3.201 1.00 0.00 O ATOM 179 CB CYS A 11 -7.079 -7.161 1.536 1.00 0.00 C ATOM 180 SG CYS A 11 -7.282 -8.329 0.149 1.00 0.00 S ATOM 0 H CYS A 11 -4.338 -7.225 0.083 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.815 -5.667 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.074 -7.704 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.923 -6.472 1.569 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.392 -8.989 0.296 1.00 0.00 H new ATOM 186 N LEU A 12 -4.244 -5.151 2.925 1.00 0.00 N ATOM 187 CA LEU A 12 -4.001 -4.244 4.048 1.00 0.00 C ATOM 188 C LEU A 12 -3.912 -2.862 3.447 1.00 0.00 C ATOM 189 O LEU A 12 -3.255 -2.735 2.425 1.00 0.00 O ATOM 190 CB LEU A 12 -2.640 -4.565 4.733 1.00 0.00 C ATOM 191 CG LEU A 12 -2.501 -4.244 6.255 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.001 -4.089 6.620 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.228 -2.962 6.734 1.00 0.00 C ATOM 0 H LEU A 12 -3.405 -5.486 2.452 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.790 -4.336 4.794 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.437 -5.627 4.594 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.860 -4.019 4.202 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.978 -5.086 6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.906 -3.865 7.683 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.474 -5.017 6.396 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.567 -3.276 6.038 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.068 -2.831 7.804 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.832 -2.098 6.200 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.296 -3.053 6.535 1.00 0.00 H new ATOM 205 N ASN A 13 -4.540 -1.821 4.039 1.00 0.00 N ATOM 206 CA ASN A 13 -4.366 -0.479 3.496 1.00 0.00 C ATOM 207 C ASN A 13 -3.003 0.035 3.905 1.00 0.00 C ATOM 208 O ASN A 13 -2.822 0.239 5.094 1.00 0.00 O ATOM 209 CB ASN A 13 -5.545 0.427 3.939 1.00 0.00 C ATOM 210 CG ASN A 13 -5.863 1.470 2.898 1.00 0.00 C ATOM 211 OD1 ASN A 13 -6.190 1.105 1.778 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.807 2.776 3.215 1.00 0.00 N ATOM 0 H ASN A 13 -5.145 -1.889 4.858 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.391 -0.483 2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.427 -0.186 4.122 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.295 0.916 4.881 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.040 3.481 2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.532 3.061 4.155 1.00 0.00 H new ATOM 219 N ASN A 14 -2.031 0.235 2.976 1.00 0.00 N ATOM 220 CA ASN A 14 -0.681 0.644 3.372 1.00 0.00 C ATOM 221 C ASN A 14 -0.487 2.112 3.114 1.00 0.00 C ATOM 222 O ASN A 14 -1.165 2.642 2.250 1.00 0.00 O ATOM 223 CB ASN A 14 0.418 -0.113 2.588 1.00 0.00 C ATOM 224 CG ASN A 14 0.256 -1.585 2.859 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.869 -2.091 3.785 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.577 -2.295 2.074 1.00 0.00 N ATOM 0 H ASN A 14 -2.164 0.120 1.971 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.589 0.411 4.433 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.332 0.089 1.520 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.407 0.224 2.897 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.713 -3.291 2.244 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.072 -1.836 1.309 1.00 0.00 H new ATOM 233 N PHE A 15 0.436 2.781 3.842 1.00 0.00 N ATOM 234 CA PHE A 15 0.591 4.215 3.641 1.00 0.00 C ATOM 235 C PHE A 15 1.034 4.525 2.235 1.00 0.00 C ATOM 236 O PHE A 15 1.576 3.667 1.556 1.00 0.00 O ATOM 237 CB PHE A 15 1.585 4.874 4.632 1.00 0.00 C ATOM 238 CG PHE A 15 1.003 4.958 6.047 1.00 0.00 C ATOM 239 CD1 PHE A 15 -0.102 5.782 6.292 1.00 0.00 C ATOM 240 CD2 PHE A 15 1.567 4.242 7.104 1.00 0.00 C ATOM 241 CE1 PHE A 15 -0.667 5.848 7.567 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.029 4.338 8.390 1.00 0.00 C ATOM 243 CZ PHE A 15 -0.106 5.122 8.617 1.00 0.00 C ATOM 0 H PHE A 15 1.052 2.364 4.539 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.397 4.637 3.827 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.512 4.301 4.653 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.838 5.875 4.282 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.520 6.371 5.489 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.425 3.610 6.927 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.539 6.462 7.740 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.490 3.806 9.209 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.547 5.165 9.602 1.00 0.00 H new ATOM 253 N ARG A 16 0.801 5.781 1.797 1.00 0.00 N ATOM 254 CA ARG A 16 1.270 6.199 0.481 1.00 0.00 C ATOM 255 C ARG A 16 2.774 6.211 0.463 1.00 0.00 C ATOM 256 O ARG A 16 3.359 5.680 -0.466 1.00 0.00 O ATOM 257 CB ARG A 16 0.739 7.617 0.159 1.00 0.00 C ATOM 258 CG ARG A 16 1.363 8.248 -1.111 1.00 0.00 C ATOM 259 CD ARG A 16 1.016 7.498 -2.420 1.00 0.00 C ATOM 260 NE ARG A 16 1.692 8.183 -3.521 1.00 0.00 N ATOM 261 CZ ARG A 16 1.275 9.308 -4.063 1.00 1.00 C ATOM 262 NH1 ARG A 16 0.175 9.930 -3.715 1.00 0.00 N ATOM 263 NH2 ARG A 16 2.006 9.844 -5.014 1.00 0.00 N ATOM 0 H ARG A 16 0.304 6.497 2.327 1.00 0.00 H new ATOM 0 HA ARG A 16 0.902 5.499 -0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.343 7.570 0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.934 8.269 1.010 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.025 9.281 -1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.447 8.276 -0.996 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.339 6.458 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.062 7.489 -2.581 1.00 0.00 H new ATOM 0 HE ARG A 16 2.543 7.761 -3.894 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.418 9.544 -2.981 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.088 10.800 -4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.869 9.389 -5.312 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.711 10.715 -5.454 1.00 0.00 H new ATOM 277 N LYS A 17 3.392 6.834 1.487 1.00 0.00 N ATOM 278 CA LYS A 17 4.847 6.934 1.530 1.00 0.00 C ATOM 279 C LYS A 17 5.447 5.575 1.283 1.00 0.00 C ATOM 280 O LYS A 17 6.421 5.468 0.557 1.00 0.00 O ATOM 281 CB LYS A 17 5.297 7.439 2.924 1.00 0.00 C ATOM 282 CG LYS A 17 4.898 8.927 3.140 1.00 0.00 C ATOM 283 CD LYS A 17 4.437 9.175 4.600 1.00 0.00 C ATOM 284 CE LYS A 17 4.016 10.651 4.808 1.00 0.00 C ATOM 285 NZ LYS A 17 3.428 10.855 6.148 1.00 1.00 N ATOM 0 H LYS A 17 2.909 7.264 2.276 1.00 0.00 H new ATOM 0 HA LYS A 17 5.181 7.634 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.844 6.822 3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.377 7.332 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.746 9.571 2.909 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.097 9.195 2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.600 8.518 4.837 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.245 8.923 5.287 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.883 11.300 4.686 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.294 10.937 4.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.155 11.852 6.259 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 2.587 10.252 6.253 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 4.127 10.604 6.876 1.00 1.00 H new ATOM 299 N ARG A 18 4.845 4.526 1.876 1.00 0.00 N ATOM 300 CA ARG A 18 5.335 3.182 1.624 1.00 0.00 C ATOM 301 C ARG A 18 5.101 2.817 0.179 1.00 0.00 C ATOM 302 O ARG A 18 3.971 2.532 -0.181 1.00 0.00 O ATOM 303 CB ARG A 18 4.616 2.175 2.553 1.00 0.00 C ATOM 304 CG ARG A 18 4.987 2.320 4.053 1.00 0.00 C ATOM 305 CD ARG A 18 6.444 1.887 4.372 1.00 0.00 C ATOM 306 NE ARG A 18 7.444 2.929 4.157 1.00 0.00 N ATOM 307 CZ ARG A 18 8.738 2.712 4.257 1.00 1.00 C ATOM 308 NH1 ARG A 18 9.253 1.555 4.600 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.558 3.704 4.002 1.00 0.00 N ATOM 0 H ARG A 18 4.048 4.590 2.509 1.00 0.00 H new ATOM 0 HA ARG A 18 6.405 3.146 1.830 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.539 2.300 2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.854 1.162 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.850 3.358 4.355 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.299 1.721 4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.494 1.561 5.411 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.697 1.025 3.755 1.00 0.00 H new ATOM 0 HE ARG A 18 7.125 3.868 3.918 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.641 0.765 4.805 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.265 1.445 4.661 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.188 4.616 3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.566 3.563 4.072 1.00 0.00 H new ATOM 323 N LEU A 19 6.166 2.802 -0.657 1.00 0.00 N ATOM 324 CA LEU A 19 6.039 2.237 -2.000 1.00 0.00 C ATOM 325 C LEU A 19 5.591 0.797 -1.911 1.00 0.00 C ATOM 326 O LEU A 19 4.798 0.396 -2.748 1.00 0.00 O ATOM 327 CB LEU A 19 7.386 2.268 -2.794 1.00 0.00 C ATOM 328 CG LEU A 19 7.430 3.412 -3.846 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.894 3.806 -4.175 1.00 0.00 C ATOM 330 CD2 LEU A 19 6.712 2.974 -5.149 1.00 0.00 C ATOM 0 H LEU A 19 7.091 3.165 -0.426 1.00 0.00 H new ATOM 0 HA LEU A 19 5.308 2.851 -2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.213 2.389 -2.095 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.530 1.311 -3.296 1.00 0.00 H new ATOM 0 HG LEU A 19 6.919 4.276 -3.421 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.898 4.608 -4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.392 4.146 -3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.422 2.941 -4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.751 3.785 -5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.208 2.094 -5.560 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.672 2.734 -4.928 1.00 0.00 H new ATOM 342 N LYS A 20 6.100 0.019 -0.925 1.00 0.00 N ATOM 343 CA LYS A 20 5.788 -1.408 -0.859 1.00 0.00 C ATOM 344 C LYS A 20 4.842 -1.744 0.263 1.00 0.00 C ATOM 345 O LYS A 20 4.632 -0.927 1.142 1.00 0.00 O ATOM 346 CB LYS A 20 7.092 -2.229 -0.698 1.00 0.00 C ATOM 347 CG LYS A 20 7.829 -2.366 -2.052 1.00 0.00 C ATOM 348 CD LYS A 20 9.183 -3.085 -1.832 1.00 0.00 C ATOM 349 CE LYS A 20 9.828 -3.512 -3.173 1.00 0.00 C ATOM 350 NZ LYS A 20 11.072 -4.271 -2.927 1.00 1.00 N ATOM 0 H LYS A 20 6.715 0.357 -0.184 1.00 0.00 H new ATOM 0 HA LYS A 20 5.292 -1.667 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.744 -1.744 0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.857 -3.218 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.216 -2.929 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.995 -1.381 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.863 -2.424 -1.295 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.031 -3.964 -1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.128 -4.123 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.045 -2.631 -3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.493 -4.551 -3.836 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.744 -3.675 -2.402 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 10.855 -5.122 -2.370 1.00 1.00 H new ATOM 364 N CYS A 21 4.256 -2.961 0.239 1.00 0.00 N ATOM 365 CA CYS A 21 3.317 -3.333 1.289 1.00 0.00 C ATOM 366 C CYS A 21 4.079 -3.628 2.558 1.00 0.00 C ATOM 367 O CYS A 21 5.245 -3.974 2.454 1.00 0.00 O ATOM 368 CB CYS A 21 2.536 -4.587 0.830 1.00 0.00 C ATOM 369 SG CYS A 21 1.338 -5.071 2.093 1.00 -1.00 S ATOM 0 H CYS A 21 4.416 -3.672 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 21 2.618 -2.519 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.023 -4.381 -0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.229 -5.407 0.642 1.00 0.00 H new ATOM 0 HG CYS A 21 0.597 -6.039 1.640 1.00 -1.00 H new ATOM 374 N PHE A 22 3.433 -3.503 3.744 1.00 0.00 N ATOM 375 CA PHE A 22 4.093 -3.820 5.009 1.00 0.00 C ATOM 376 C PHE A 22 3.474 -5.070 5.585 1.00 0.00 C ATOM 377 O PHE A 22 3.060 -5.097 6.731 1.00 0.00 O ATOM 378 CB PHE A 22 3.966 -2.565 5.904 1.00 0.00 C ATOM 379 CG PHE A 22 4.839 -2.616 7.165 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.233 -2.664 7.057 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.256 -2.598 8.435 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.031 -2.740 8.200 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.056 -2.640 9.583 1.00 0.00 C ATOM 384 CZ PHE A 22 6.444 -2.724 9.466 1.00 0.00 C ATOM 0 H PHE A 22 2.467 -3.188 3.838 1.00 0.00 H new ATOM 0 HA PHE A 22 5.154 -4.045 4.902 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.237 -1.685 5.321 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.924 -2.444 6.199 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.696 -2.642 6.081 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.181 -2.551 8.531 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.104 -2.811 8.104 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.598 -2.607 10.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.061 -2.776 10.351 1.00 0.00 H new ATOM 394 N ARG A 23 3.437 -6.121 4.737 1.00 0.00 N ATOM 395 CA ARG A 23 2.918 -7.427 5.136 1.00 0.00 C ATOM 396 C ARG A 23 3.474 -8.464 4.180 1.00 0.00 C ATOM 397 O ARG A 23 4.173 -9.353 4.638 1.00 0.00 O ATOM 398 CB ARG A 23 1.362 -7.442 5.163 1.00 0.00 C ATOM 399 CG ARG A 23 0.811 -7.929 6.532 1.00 0.00 C ATOM 400 CD ARG A 23 -0.730 -7.774 6.677 1.00 0.00 C ATOM 401 NE ARG A 23 -1.491 -9.017 6.579 1.00 0.00 N ATOM 402 CZ ARG A 23 -1.476 -9.968 7.486 1.00 1.00 C ATOM 403 NH1 ARG A 23 -0.743 -9.911 8.569 1.00 0.00 N ATOM 404 NH2 ARG A 23 -2.233 -11.024 7.300 1.00 0.00 N ATOM 0 H ARG A 23 3.764 -6.080 3.772 1.00 0.00 H new ATOM 0 HA ARG A 23 3.237 -7.657 6.153 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.986 -6.440 4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.991 -8.092 4.370 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.076 -8.977 6.668 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.300 -7.370 7.330 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.944 -7.311 7.640 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.084 -7.088 5.908 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.072 -9.156 5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.147 -9.101 8.740 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.768 -10.677 9.242 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.816 -11.093 6.466 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.239 -11.775 7.990 1.00 0.00 H new ATOM 418 N CYS A 24 3.184 -8.346 2.861 1.00 0.00 N ATOM 419 CA CYS A 24 3.756 -9.253 1.864 1.00 0.00 C ATOM 420 C CYS A 24 4.789 -8.595 0.970 1.00 0.00 C ATOM 421 O CYS A 24 5.215 -9.233 0.019 1.00 0.00 O ATOM 422 CB CYS A 24 2.598 -9.843 1.019 1.00 0.00 C ATOM 423 SG CYS A 24 1.727 -8.519 0.120 1.00 -1.00 S ATOM 0 H CYS A 24 2.562 -7.635 2.476 1.00 0.00 H new ATOM 0 HA CYS A 24 4.290 -10.041 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.991 -10.573 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.899 -10.371 1.667 1.00 0.00 H new ATOM 0 HG CYS A 24 2.148 -7.362 0.537 1.00 -1.00 H new ATOM 428 N GLY A 25 5.225 -7.340 1.223 1.00 0.00 N ATOM 429 CA GLY A 25 6.254 -6.724 0.390 1.00 0.00 C ATOM 430 C GLY A 25 5.914 -6.570 -1.073 1.00 0.00 C ATOM 431 O GLY A 25 6.801 -6.163 -1.807 1.00 0.00 O ATOM 0 H GLY A 25 4.882 -6.753 1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.481 -5.738 0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.164 -7.319 0.471 1.00 0.00 H new ATOM 435 N ALA A 26 4.677 -6.867 -1.533 1.00 0.00 N ATOM 436 CA ALA A 26 4.385 -6.720 -2.953 1.00 0.00 C ATOM 437 C ALA A 26 4.076 -5.268 -3.200 1.00 0.00 C ATOM 438 O ALA A 26 3.388 -4.679 -2.378 1.00 0.00 O ATOM 439 CB ALA A 26 3.177 -7.586 -3.377 1.00 0.00 C ATOM 0 H ALA A 26 3.901 -7.196 -0.958 1.00 0.00 H new ATOM 0 HA ALA A 26 5.243 -7.051 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.988 -7.451 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.394 -8.635 -3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.296 -7.283 -2.811 1.00 0.00 H new ATOM 445 N ASP A 27 4.570 -4.675 -4.308 1.00 0.00 N ATOM 446 CA ASP A 27 4.273 -3.271 -4.555 1.00 0.00 C ATOM 447 C ASP A 27 2.868 -3.168 -5.084 1.00 0.00 C ATOM 448 O ASP A 27 2.418 -4.112 -5.715 1.00 0.00 O ATOM 449 CB ASP A 27 5.302 -2.649 -5.533 1.00 0.00 C ATOM 450 CG ASP A 27 5.294 -1.142 -5.470 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.258 -0.530 -5.838 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.329 -0.555 -5.052 1.00 -0.50 O ATOM 0 H ASP A 27 5.150 -5.133 -5.011 1.00 0.00 H new ATOM 0 HA ASP A 27 4.348 -2.706 -3.626 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.300 -3.018 -5.294 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.078 -2.972 -6.550 1.00 0.00 H new ATOM 457 N LYS A 28 2.165 -2.038 -4.858 1.00 0.00 N ATOM 458 CA LYS A 28 0.852 -1.882 -5.475 1.00 0.00 C ATOM 459 C LYS A 28 0.921 -2.081 -6.973 1.00 0.00 C ATOM 460 O LYS A 28 -0.093 -2.464 -7.535 1.00 0.00 O ATOM 461 CB LYS A 28 0.217 -0.483 -5.247 1.00 0.00 C ATOM 462 CG LYS A 28 1.177 0.690 -5.584 1.00 0.00 C ATOM 463 CD LYS A 28 0.480 1.901 -6.255 1.00 0.00 C ATOM 464 CE LYS A 28 -0.603 2.558 -5.366 1.00 0.00 C ATOM 465 NZ LYS A 28 -1.051 3.826 -5.981 1.00 1.00 N ATOM 0 H LYS A 28 2.475 -1.258 -4.278 1.00 0.00 H new ATOM 0 HA LYS A 28 0.237 -2.641 -4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.681 -0.395 -5.858 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.096 -0.399 -4.206 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.661 1.025 -4.667 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.963 0.324 -6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.232 2.648 -6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.024 1.576 -7.190 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.449 1.881 -5.247 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.204 2.747 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.779 4.265 -5.381 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.242 4.473 -6.072 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.448 3.634 -6.923 1.00 1.00 H new ATOM 479 N PHE A 29 2.080 -1.830 -7.631 1.00 0.00 N ATOM 480 CA PHE A 29 2.132 -1.882 -9.089 1.00 0.00 C ATOM 481 C PHE A 29 2.652 -3.213 -9.579 1.00 0.00 C ATOM 482 O PHE A 29 3.077 -3.277 -10.721 1.00 0.00 O ATOM 483 CB PHE A 29 2.999 -0.688 -9.581 1.00 0.00 C ATOM 484 CG PHE A 29 2.349 0.057 -10.750 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.196 0.811 -10.515 1.00 0.00 C ATOM 486 CD2 PHE A 29 2.895 0.018 -12.037 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.618 1.563 -11.542 1.00 0.00 C ATOM 488 CE2 PHE A 29 2.323 0.775 -13.062 1.00 0.00 C ATOM 489 CZ PHE A 29 1.190 1.553 -12.816 1.00 0.00 C ATOM 0 H PHE A 29 2.963 -1.596 -7.177 1.00 0.00 H new ATOM 0 HA PHE A 29 1.128 -1.792 -9.504 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.161 0.005 -8.756 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.979 -1.055 -9.886 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.748 0.813 -9.532 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.759 -0.598 -12.238 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.268 2.150 -11.351 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.759 0.758 -14.050 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.757 2.145 -13.609 1.00 0.00 H new ATOM 499 N ASP A 30 2.627 -4.287 -8.755 1.00 0.00 N ATOM 500 CA ASP A 30 3.103 -5.586 -9.221 1.00 0.00 C ATOM 501 C ASP A 30 2.511 -6.674 -8.324 1.00 0.00 C ATOM 502 O ASP A 30 1.720 -6.381 -7.429 1.00 0.00 O ATOM 503 CB ASP A 30 4.654 -5.613 -9.206 1.00 0.00 C ATOM 504 CG ASP A 30 5.221 -5.873 -7.836 1.00 0.00 C ATOM 505 OD1 ASP A 30 4.526 -5.585 -6.828 1.00 -0.50 O ATOM 506 OD2 ASP A 30 6.373 -6.375 -7.761 1.00 -0.50 O ATOM 0 H ASP A 30 2.290 -4.271 -7.792 1.00 0.00 H new ATOM 0 HA ASP A 30 2.782 -5.766 -10.247 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.006 -6.384 -9.892 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.033 -4.660 -9.576 1.00 0.00 H new