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= 0.197 USER MOD Set 1.2: A 10 CYS SG : rot -124:sc= 0.0583 USER MOD Set 1.3: A 14 ASN : amide:sc= -0.83 K(o=-0.38,f=-6!) USER MOD Set 1.4: A 21 CYS SG : rot 11:sc= -0.0156 USER MOD Set 1.5: A 24 CYS SG : rot 130:sc= 0.207 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 -53:sc= -0.147 USER MOD Single : A 13 ASN : amide:sc= 0.0828 K(o=0.083,f=-3.3!) 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 -3.213 6.763 0.883 1.00 0.00 N ATOM 65 CA ASP A 4 -2.857 5.364 1.084 1.00 0.00 C ATOM 66 C ASP A 4 -3.476 4.498 0.015 1.00 0.00 C ATOM 67 O ASP A 4 -4.324 4.991 -0.713 1.00 0.00 O ATOM 68 CB ASP A 4 -3.357 4.924 2.480 1.00 0.00 C ATOM 69 CG ASP A 4 -2.797 5.777 3.589 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.923 6.645 3.311 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -3.239 5.585 4.753 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.775 5.252 1.022 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.446 4.971 2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.079 3.884 2.651 1.00 0.00 H new ATOM 76 N TRP A 5 -3.059 3.215 -0.094 1.00 0.00 N ATOM 77 CA TRP A 5 -3.587 2.346 -1.142 1.00 0.00 C ATOM 78 C TRP A 5 -3.827 0.963 -0.601 1.00 0.00 C ATOM 79 O TRP A 5 -3.267 0.639 0.434 1.00 0.00 O ATOM 80 CB TRP A 5 -2.606 2.311 -2.332 1.00 0.00 C ATOM 81 CG TRP A 5 -1.194 2.067 -1.877 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.295 3.018 -1.572 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.507 0.739 -1.697 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.846 2.457 -1.260 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.779 1.113 -1.364 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.885 -0.599 -1.808 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.800 0.179 -1.207 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.140 -1.543 -1.694 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.463 -1.158 -1.441 1.00 0.00 C ATOM 0 H TRP A 5 -2.374 2.777 0.521 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.541 2.741 -1.490 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.905 1.528 -3.028 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.656 3.255 -2.874 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.484 4.081 -1.583 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.680 2.970 -0.975 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.912 -0.890 -1.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.799 0.472 -0.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.093 -2.592 -1.803 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.239 -1.909 -1.426 1.00 0.00 H new ATOM 100 N LEU A 6 -4.675 0.166 -1.297 1.00 0.00 N ATOM 101 CA LEU A 6 -5.132 -1.108 -0.748 1.00 0.00 C ATOM 102 C LEU A 6 -4.428 -2.216 -1.494 1.00 0.00 C ATOM 103 O LEU A 6 -4.596 -2.308 -2.701 1.00 0.00 O ATOM 104 CB LEU A 6 -6.686 -1.120 -0.836 1.00 0.00 C ATOM 105 CG LEU A 6 -7.389 -1.848 0.349 1.00 0.00 C ATOM 106 CD1 LEU A 6 -8.906 -1.519 0.346 1.00 0.00 C ATOM 107 CD2 LEU A 6 -7.168 -3.382 0.286 1.00 0.00 C ATOM 0 H LEU A 6 -5.043 0.388 -2.222 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.883 -1.256 0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.044 -0.091 -0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.982 -1.600 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.945 -1.490 1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.391 -2.031 1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.045 -0.443 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.349 -1.851 -0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.672 -3.857 1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.576 -3.770 -0.647 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.101 -3.598 0.333 1.00 0.00 H new ATOM 119 N CYS A 7 -3.612 -3.044 -0.801 1.00 0.00 N ATOM 120 CA CYS A 7 -2.797 -4.027 -1.508 1.00 0.00 C ATOM 121 C CYS A 7 -3.673 -5.014 -2.230 1.00 0.00 C ATOM 122 O CYS A 7 -4.792 -5.224 -1.791 1.00 0.00 O ATOM 123 CB CYS A 7 -1.861 -4.723 -0.484 1.00 0.00 C ATOM 124 SG CYS A 7 -0.678 -5.904 -1.179 1.00 -1.00 S ATOM 0 H CYS A 7 -3.509 -3.045 0.214 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.185 -3.536 -2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.306 -3.955 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.478 -5.243 0.249 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.046 -6.504 -0.214 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.168 -5.610 -3.339 1.00 0.00 N ATOM 130 CA ASN A 8 -3.957 -6.575 -4.103 1.00 0.00 C ATOM 131 C ASN A 8 -3.427 -7.971 -3.843 1.00 0.00 C ATOM 132 O ASN A 8 -3.449 -8.807 -4.734 1.00 0.00 O ATOM 133 CB ASN A 8 -3.886 -6.182 -5.607 1.00 0.00 C ATOM 134 CG ASN A 8 -5.251 -6.235 -6.244 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.695 -7.318 -6.590 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.945 -5.088 -6.409 1.00 0.00 N ATOM 0 H ASN A 8 -2.234 -5.436 -3.709 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.003 -6.566 -3.798 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.474 -5.178 -5.705 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.210 -6.857 -6.131 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.872 -5.109 -6.835 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.542 -4.201 -6.108 1.00 0.00 H new ATOM 143 N LYS A 9 -2.938 -8.218 -2.606 1.00 0.00 N ATOM 144 CA LYS A 9 -2.281 -9.481 -2.270 1.00 0.00 C ATOM 145 C LYS A 9 -2.758 -9.894 -0.892 1.00 0.00 C ATOM 146 O LYS A 9 -3.343 -10.961 -0.784 1.00 0.00 O ATOM 147 CB LYS A 9 -0.744 -9.250 -2.318 1.00 0.00 C ATOM 148 CG LYS A 9 0.102 -10.532 -2.570 1.00 0.00 C ATOM 149 CD LYS A 9 0.380 -10.759 -4.085 1.00 0.00 C ATOM 150 CE LYS A 9 1.511 -11.790 -4.342 1.00 0.00 C ATOM 151 NZ LYS A 9 1.143 -13.172 -3.976 1.00 1.00 N ATOM 0 H LYS A 9 -2.991 -7.555 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.524 -10.280 -2.971 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.524 -8.527 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.428 -8.803 -1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.049 -10.452 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.422 -11.397 -2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.534 -11.101 -4.570 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.649 -9.809 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.784 -11.762 -5.397 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.395 -11.496 -3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.942 -13.808 -4.173 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 0.910 -13.212 -2.963 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 0.318 -13.471 -4.534 1.00 1.00 H new ATOM 165 N CYS A 10 -2.533 -9.053 0.151 1.00 0.00 N ATOM 166 CA CYS A 10 -3.020 -9.335 1.498 1.00 0.00 C ATOM 167 C CYS A 10 -4.223 -8.488 1.872 1.00 0.00 C ATOM 168 O CYS A 10 -4.665 -8.602 3.004 1.00 0.00 O ATOM 169 CB CYS A 10 -1.853 -9.045 2.471 1.00 0.00 C ATOM 170 SG CYS A 10 -1.557 -7.241 2.523 1.00 -1.00 S ATOM 0 H CYS A 10 -2.016 -8.178 0.070 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.347 -10.373 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.092 -9.416 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.952 -9.565 2.145 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.318 -6.995 2.214 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.763 -7.644 0.963 1.00 0.00 N ATOM 176 CA CYS A 11 -5.973 -6.886 1.268 1.00 0.00 C ATOM 177 C CYS A 11 -5.851 -6.011 2.496 1.00 0.00 C ATOM 178 O CYS A 11 -6.791 -5.955 3.275 1.00 0.00 O ATOM 179 CB CYS A 11 -7.167 -7.870 1.358 1.00 0.00 C ATOM 180 SG CYS A 11 -8.746 -6.980 1.160 1.00 0.00 S ATOM 0 H CYS A 11 -4.380 -7.480 0.032 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.144 -6.179 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.075 -8.634 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.151 -8.384 2.319 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.795 -5.991 2.002 1.00 0.00 H new ATOM 186 N LEU A 12 -4.699 -5.321 2.665 1.00 0.00 N ATOM 187 CA LEU A 12 -4.509 -4.408 3.792 1.00 0.00 C ATOM 188 C LEU A 12 -4.221 -3.033 3.236 1.00 0.00 C ATOM 189 O LEU A 12 -3.588 -2.951 2.195 1.00 0.00 O ATOM 190 CB LEU A 12 -3.272 -4.856 4.615 1.00 0.00 C ATOM 191 CG LEU A 12 -3.145 -4.132 5.991 1.00 0.00 C ATOM 192 CD1 LEU A 12 -3.918 -4.878 7.113 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.660 -3.977 6.399 1.00 0.00 C ATOM 0 H LEU A 12 -3.899 -5.385 2.035 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.398 -4.405 4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.327 -5.932 4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.370 -4.671 4.031 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.590 -3.144 5.869 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.803 -4.340 8.054 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.975 -4.932 6.853 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.519 -5.887 7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.598 -3.469 7.362 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.200 -4.962 6.478 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.135 -3.390 5.645 1.00 0.00 H new ATOM 205 N ASN A 13 -4.659 -1.954 3.921 1.00 0.00 N ATOM 206 CA ASN A 13 -4.265 -0.610 3.513 1.00 0.00 C ATOM 207 C ASN A 13 -2.805 -0.355 3.825 1.00 0.00 C ATOM 208 O ASN A 13 -2.317 -0.938 4.779 1.00 0.00 O ATOM 209 CB ASN A 13 -5.209 0.407 4.203 1.00 0.00 C ATOM 210 CG ASN A 13 -4.799 1.837 3.977 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.127 2.377 2.930 1.00 0.00 O ATOM 212 ND2 ASN A 13 -4.095 2.467 4.942 1.00 0.00 N ATOM 0 H ASN A 13 -5.270 -1.995 4.737 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.363 -0.498 2.433 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.223 0.263 3.831 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.230 0.206 5.274 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.812 3.439 4.815 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.846 1.971 5.798 1.00 0.00 H new ATOM 219 N ASN A 14 -2.100 0.495 3.032 1.00 0.00 N ATOM 220 CA ASN A 14 -0.683 0.770 3.285 1.00 0.00 C ATOM 221 C ASN A 14 -0.380 2.201 2.925 1.00 0.00 C ATOM 222 O ASN A 14 -1.054 2.736 2.061 1.00 0.00 O ATOM 223 CB ASN A 14 0.248 -0.139 2.455 1.00 0.00 C ATOM 224 CG ASN A 14 -0.141 -1.559 2.764 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.431 -2.143 3.667 1.00 0.00 O ATOM 226 ND2 ASN A 14 -1.127 -2.123 2.037 1.00 0.00 N ATOM 0 H ASN A 14 -2.492 0.988 2.229 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.502 0.577 4.342 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.141 0.068 1.390 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.292 0.040 2.711 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.423 -3.079 2.234 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.577 -1.594 1.290 1.00 0.00 H new ATOM 233 N PHE A 15 0.625 2.830 3.571 1.00 0.00 N ATOM 234 CA PHE A 15 0.797 4.270 3.401 1.00 0.00 C ATOM 235 C PHE A 15 1.111 4.615 1.966 1.00 0.00 C ATOM 236 O PHE A 15 1.502 3.750 1.198 1.00 0.00 O ATOM 237 CB PHE A 15 1.939 4.843 4.280 1.00 0.00 C ATOM 238 CG PHE A 15 1.595 5.102 5.755 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.694 4.312 6.477 1.00 0.00 C ATOM 240 CD2 PHE A 15 2.215 6.177 6.406 1.00 0.00 C ATOM 241 CE1 PHE A 15 0.448 4.570 7.828 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.946 6.455 7.746 1.00 0.00 C ATOM 243 CZ PHE A 15 1.068 5.642 8.466 1.00 0.00 C ATOM 0 H PHE A 15 1.299 2.378 4.188 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.150 4.714 3.708 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.781 4.152 4.241 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.275 5.780 3.837 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.184 3.496 5.986 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.911 6.799 5.862 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.227 3.934 8.381 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.417 7.299 8.227 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.871 5.843 9.509 1.00 0.00 H new ATOM 253 N ARG A 16 0.944 5.906 1.610 1.00 0.00 N ATOM 254 CA ARG A 16 1.277 6.350 0.262 1.00 0.00 C ATOM 255 C ARG A 16 2.755 6.243 -0.006 1.00 0.00 C ATOM 256 O ARG A 16 3.148 5.556 -0.936 1.00 0.00 O ATOM 257 CB ARG A 16 0.838 7.823 0.072 1.00 0.00 C ATOM 258 CG ARG A 16 1.412 8.499 -1.200 1.00 0.00 C ATOM 259 CD ARG A 16 0.974 7.816 -2.518 1.00 0.00 C ATOM 260 NE ARG A 16 1.514 8.544 -3.664 1.00 0.00 N ATOM 261 CZ ARG A 16 1.248 8.226 -4.911 1.00 1.00 C ATOM 262 NH1 ARG A 16 0.465 7.228 -5.245 1.00 0.00 N ATOM 263 NH2 ARG A 16 1.793 8.936 -5.871 1.00 0.00 N ATOM 0 H ARG A 16 0.589 6.635 2.228 1.00 0.00 H new ATOM 0 HA ARG A 16 0.749 5.703 -0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.250 7.863 0.031 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.146 8.398 0.946 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.098 9.542 -1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.501 8.495 -1.143 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.324 6.784 -2.535 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.114 7.785 -2.577 1.00 0.00 H new ATOM 0 HE ARG A 16 2.128 9.339 -3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.030 6.657 -4.521 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.291 7.023 -6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.409 9.716 -5.642 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.601 8.708 -6.846 1.00 0.00 H new ATOM 277 N LYS A 17 3.574 6.949 0.800 1.00 0.00 N ATOM 278 CA LYS A 17 5.004 7.018 0.522 1.00 0.00 C ATOM 279 C LYS A 17 5.563 5.625 0.448 1.00 0.00 C ATOM 280 O LYS A 17 6.462 5.391 -0.344 1.00 0.00 O ATOM 281 CB LYS A 17 5.766 7.846 1.592 1.00 0.00 C ATOM 282 CG LYS A 17 5.271 9.325 1.654 1.00 0.00 C ATOM 283 CD LYS A 17 4.574 9.665 3.002 1.00 0.00 C ATOM 284 CE LYS A 17 3.896 11.067 2.989 1.00 0.00 C ATOM 285 NZ LYS A 17 4.676 12.074 3.735 1.00 1.00 N ATOM 0 H LYS A 17 3.270 7.464 1.626 1.00 0.00 H new ATOM 0 HA LYS A 17 5.140 7.525 -0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.638 7.380 2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.833 7.831 1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.119 9.995 1.508 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.576 9.507 0.834 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.824 8.905 3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.309 9.628 3.806 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.771 11.398 1.958 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.899 10.990 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.185 12.990 3.698 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 4.774 11.773 4.726 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 5.619 12.169 3.307 1.00 1.00 H new ATOM 299 N ARG A 18 5.017 4.684 1.246 1.00 0.00 N ATOM 300 CA ARG A 18 5.437 3.301 1.099 1.00 0.00 C ATOM 301 C ARG A 18 5.109 2.873 -0.313 1.00 0.00 C ATOM 302 O ARG A 18 3.943 2.701 -0.632 1.00 0.00 O ATOM 303 CB ARG A 18 4.723 2.372 2.109 1.00 0.00 C ATOM 304 CG ARG A 18 5.130 2.631 3.582 1.00 0.00 C ATOM 305 CD ARG A 18 6.599 2.270 3.924 1.00 0.00 C ATOM 306 NE ARG A 18 7.544 3.341 3.609 1.00 0.00 N ATOM 307 CZ ARG A 18 8.845 3.213 3.727 1.00 1.00 C ATOM 308 NH1 ARG A 18 9.422 2.123 4.175 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.608 4.223 3.384 1.00 0.00 N ATOM 0 H ARG A 18 4.315 4.857 1.965 1.00 0.00 H new ATOM 0 HA ARG A 18 6.506 3.226 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.645 2.501 2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.944 1.335 1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.967 3.685 3.809 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.469 2.059 4.233 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.670 2.032 4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.882 1.371 3.376 1.00 0.00 H new ATOM 0 HE ARG A 18 7.173 4.233 3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.854 1.322 4.452 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.438 2.077 4.247 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.188 5.084 3.034 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.622 4.147 3.467 1.00 0.00 H new ATOM 323 N LEU A 19 6.144 2.700 -1.167 1.00 0.00 N ATOM 324 CA LEU A 19 5.920 2.162 -2.503 1.00 0.00 C ATOM 325 C LEU A 19 5.497 0.713 -2.389 1.00 0.00 C ATOM 326 O LEU A 19 4.808 0.246 -3.284 1.00 0.00 O ATOM 327 CB LEU A 19 7.230 2.236 -3.336 1.00 0.00 C ATOM 328 CG LEU A 19 7.785 3.691 -3.440 1.00 0.00 C ATOM 329 CD1 LEU A 19 9.212 3.805 -2.833 1.00 0.00 C ATOM 330 CD2 LEU A 19 7.811 4.179 -4.913 1.00 0.00 C ATOM 0 H LEU A 19 7.116 2.923 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 19 5.144 2.747 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.984 1.594 -2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.043 1.848 -4.337 1.00 0.00 H new ATOM 0 HG LEU A 19 7.110 4.326 -2.866 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.565 4.832 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.183 3.523 -1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.889 3.140 -3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.202 5.196 -4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.449 3.521 -5.503 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.800 4.164 -5.319 1.00 0.00 H new ATOM 342 N LYS A 20 5.923 -0.002 -1.316 1.00 0.00 N ATOM 343 CA LYS A 20 5.611 -1.421 -1.170 1.00 0.00 C ATOM 344 C LYS A 20 4.671 -1.642 -0.016 1.00 0.00 C ATOM 345 O LYS A 20 4.487 -0.746 0.788 1.00 0.00 O ATOM 346 CB LYS A 20 6.934 -2.205 -0.976 1.00 0.00 C ATOM 347 CG LYS A 20 7.572 -2.554 -2.346 1.00 0.00 C ATOM 348 CD LYS A 20 9.117 -2.596 -2.239 1.00 0.00 C ATOM 349 CE LYS A 20 9.736 -3.411 -3.401 1.00 0.00 C ATOM 350 NZ LYS A 20 11.187 -3.159 -3.505 1.00 1.00 N ATOM 0 H LYS A 20 6.477 0.389 -0.554 1.00 0.00 H new ATOM 0 HA LYS A 20 5.110 -1.783 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.631 -1.611 -0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.741 -3.120 -0.416 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.200 -3.519 -2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.274 -1.815 -3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.513 -1.581 -2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.406 -3.039 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.558 -4.474 -3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.248 -3.144 -4.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.581 -3.716 -4.290 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 11.352 -2.147 -3.681 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 11.652 -3.436 -2.617 1.00 1.00 H new ATOM 364 N CYS A 21 4.055 -2.838 0.064 1.00 0.00 N ATOM 365 CA CYS A 21 3.077 -3.067 1.116 1.00 0.00 C ATOM 366 C CYS A 21 3.821 -3.212 2.416 1.00 0.00 C ATOM 367 O CYS A 21 4.948 -3.677 2.375 1.00 0.00 O ATOM 368 CB CYS A 21 2.262 -4.342 0.789 1.00 0.00 C ATOM 369 SG CYS A 21 1.011 -4.637 2.070 1.00 -1.00 S ATOM 0 H CYS A 21 4.216 -3.624 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 21 2.378 -2.234 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.779 -4.234 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.930 -5.201 0.719 1.00 0.00 H new ATOM 0 HG CYS A 21 0.935 -3.599 2.850 1.00 -1.00 H new ATOM 374 N PHE A 22 3.210 -2.826 3.562 1.00 0.00 N ATOM 375 CA PHE A 22 3.859 -3.007 4.856 1.00 0.00 C ATOM 376 C PHE A 22 3.276 -4.221 5.544 1.00 0.00 C ATOM 377 O PHE A 22 3.028 -4.175 6.738 1.00 0.00 O ATOM 378 CB PHE A 22 3.694 -1.688 5.658 1.00 0.00 C ATOM 379 CG PHE A 22 4.508 -1.652 6.960 1.00 0.00 C ATOM 380 CD1 PHE A 22 5.903 -1.747 6.931 1.00 0.00 C ATOM 381 CD2 PHE A 22 3.864 -1.505 8.197 1.00 0.00 C ATOM 382 CE1 PHE A 22 6.643 -1.734 8.120 1.00 0.00 C ATOM 383 CE2 PHE A 22 4.603 -1.452 9.377 1.00 0.00 C ATOM 384 CZ PHE A 22 5.994 -1.579 9.342 1.00 0.00 C ATOM 0 H PHE A 22 2.286 -2.396 3.604 1.00 0.00 H new ATOM 0 HA PHE A 22 4.927 -3.202 4.760 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.994 -0.850 5.029 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.640 -1.547 5.895 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.414 -1.831 5.983 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.787 -1.432 8.235 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.717 -1.844 8.089 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.099 -1.312 10.322 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.564 -1.557 10.259 1.00 0.00 H new ATOM 394 N ARG A 23 3.083 -5.318 4.771 1.00 0.00 N ATOM 395 CA ARG A 23 2.653 -6.596 5.332 1.00 0.00 C ATOM 396 C ARG A 23 3.313 -7.700 4.526 1.00 0.00 C ATOM 397 O ARG A 23 4.064 -8.463 5.110 1.00 0.00 O ATOM 398 CB ARG A 23 1.110 -6.803 5.336 1.00 0.00 C ATOM 399 CG ARG A 23 0.674 -7.775 6.476 1.00 0.00 C ATOM 400 CD ARG A 23 -0.401 -8.835 6.097 1.00 0.00 C ATOM 401 NE ARG A 23 -1.783 -8.362 6.063 1.00 0.00 N ATOM 402 CZ ARG A 23 -2.819 -9.169 5.947 1.00 1.00 C ATOM 403 NH1 ARG A 23 -2.697 -10.466 5.786 1.00 0.00 N ATOM 404 NH2 ARG A 23 -4.037 -8.682 5.992 1.00 0.00 N ATOM 0 H ARG A 23 3.221 -5.330 3.761 1.00 0.00 H new ATOM 0 HA ARG A 23 2.954 -6.613 6.380 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.612 -5.842 5.464 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.791 -7.202 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.559 -8.298 6.838 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.293 -7.181 7.306 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.153 -9.241 5.116 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.337 -9.659 6.808 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.955 -7.359 6.132 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.770 -10.890 5.746 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.529 -11.050 5.701 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.181 -7.680 6.117 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.839 -9.306 5.902 1.00 0.00 H new ATOM 418 N CYS A 24 3.045 -7.787 3.195 1.00 0.00 N ATOM 419 CA CYS A 24 3.686 -8.790 2.347 1.00 0.00 C ATOM 420 C CYS A 24 4.807 -8.223 1.501 1.00 0.00 C ATOM 421 O CYS A 24 5.382 -8.986 0.737 1.00 0.00 O ATOM 422 CB CYS A 24 2.600 -9.436 1.448 1.00 0.00 C ATOM 423 SG CYS A 24 1.748 -8.196 0.405 1.00 -1.00 S ATOM 0 H CYS A 24 2.394 -7.174 2.704 1.00 0.00 H new ATOM 0 HA CYS A 24 4.148 -9.536 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.059 -10.192 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.869 -9.948 2.074 1.00 0.00 H new ATOM 0 HG CYS A 24 1.738 -8.601 -0.830 1.00 -1.00 H new ATOM 428 N GLY A 25 5.165 -6.919 1.592 1.00 0.00 N ATOM 429 CA GLY A 25 6.277 -6.409 0.793 1.00 0.00 C ATOM 430 C GLY A 25 6.024 -6.372 -0.697 1.00 0.00 C ATOM 431 O GLY A 25 6.966 -6.054 -1.408 1.00 0.00 O ATOM 0 H GLY A 25 4.710 -6.231 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.517 -5.401 1.132 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.155 -7.026 0.983 1.00 0.00 H new ATOM 435 N ALA A 26 4.806 -6.680 -1.196 1.00 0.00 N ATOM 436 CA ALA A 26 4.581 -6.653 -2.636 1.00 0.00 C ATOM 437 C ALA A 26 4.207 -5.253 -3.043 1.00 0.00 C ATOM 438 O ALA A 26 3.669 -4.534 -2.213 1.00 0.00 O ATOM 439 CB ALA A 26 3.426 -7.606 -3.031 1.00 0.00 C ATOM 0 H ALA A 26 3.995 -6.941 -0.634 1.00 0.00 H new ATOM 0 HA ALA A 26 5.493 -6.975 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.277 -7.569 -4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.677 -8.624 -2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.510 -7.296 -2.527 1.00 0.00 H new ATOM 445 N ASP A 27 4.500 -4.850 -4.299 1.00 0.00 N ATOM 446 CA ASP A 27 4.162 -3.497 -4.723 1.00 0.00 C ATOM 447 C ASP A 27 2.738 -3.450 -5.216 1.00 0.00 C ATOM 448 O ASP A 27 2.285 -4.430 -5.787 1.00 0.00 O ATOM 449 CB ASP A 27 5.150 -3.005 -5.810 1.00 0.00 C ATOM 450 CG ASP A 27 5.124 -1.504 -5.937 1.00 0.00 C ATOM 451 OD1 ASP A 27 4.065 -0.954 -6.341 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.164 -0.861 -5.633 1.00 -0.50 O ATOM 0 H ASP A 27 4.954 -5.428 -5.006 1.00 0.00 H new ATOM 0 HA ASP A 27 4.249 -2.826 -3.868 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.159 -3.333 -5.562 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.894 -3.457 -6.768 1.00 0.00 H new ATOM 457 N LYS A 28 2.027 -2.315 -5.019 1.00 0.00 N ATOM 458 CA LYS A 28 0.695 -2.183 -5.603 1.00 0.00 C ATOM 459 C LYS A 28 0.719 -2.458 -7.090 1.00 0.00 C ATOM 460 O LYS A 28 -0.310 -2.874 -7.599 1.00 0.00 O ATOM 461 CB LYS A 28 0.068 -0.770 -5.417 1.00 0.00 C ATOM 462 CG LYS A 28 1.024 0.374 -5.857 1.00 0.00 C ATOM 463 CD LYS A 28 0.309 1.622 -6.431 1.00 0.00 C ATOM 464 CE LYS A 28 -0.510 2.394 -5.369 1.00 0.00 C ATOM 465 NZ LYS A 28 -0.769 3.768 -5.849 1.00 1.00 N ATOM 0 H LYS A 28 2.348 -1.511 -4.479 1.00 0.00 H new ATOM 0 HA LYS A 28 0.090 -2.915 -5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.855 -0.708 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.200 -0.631 -4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.626 0.677 -5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.712 -0.013 -6.609 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.052 2.291 -6.866 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.354 1.314 -7.239 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.452 1.881 -5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.035 2.424 -4.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.319 4.287 -5.135 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 0.135 4.256 -6.011 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -1.305 3.729 -6.739 1.00 1.00 H new ATOM 479 N PHE A 29 1.855 -2.225 -7.794 1.00 0.00 N ATOM 480 CA PHE A 29 1.882 -2.356 -9.246 1.00 0.00 C ATOM 481 C PHE A 29 2.848 -3.459 -9.602 1.00 0.00 C ATOM 482 O PHE A 29 3.573 -3.337 -10.575 1.00 0.00 O ATOM 483 CB PHE A 29 2.291 -0.967 -9.811 1.00 0.00 C ATOM 484 CG PHE A 29 1.437 -0.580 -11.020 1.00 0.00 C ATOM 485 CD1 PHE A 29 0.117 -0.162 -10.814 1.00 0.00 C ATOM 486 CD2 PHE A 29 1.953 -0.622 -12.317 1.00 0.00 C ATOM 487 CE1 PHE A 29 -0.667 0.251 -11.894 1.00 0.00 C ATOM 488 CE2 PHE A 29 1.170 -0.205 -13.396 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.138 0.236 -13.184 1.00 0.00 C ATOM 0 H PHE A 29 2.743 -1.951 -7.375 1.00 0.00 H new ATOM 0 HA PHE A 29 0.919 -2.631 -9.677 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.186 -0.211 -9.033 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.342 -0.985 -10.098 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.297 -0.159 -9.816 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.959 -0.977 -12.486 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.682 0.582 -11.730 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.577 -0.224 -14.396 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.739 0.565 -14.019 1.00 0.00 H new ATOM 499 N ASP A 30 2.866 -4.554 -8.809 1.00 0.00 N ATOM 500 CA ASP A 30 3.803 -5.634 -9.097 1.00 0.00 C ATOM 501 C ASP A 30 3.499 -6.248 -10.465 1.00 0.00 C ATOM 502 O ASP A 30 4.415 -6.610 -11.202 1.00 0.00 O ATOM 503 CB ASP A 30 3.747 -6.735 -8.009 1.00 0.00 C ATOM 504 CG ASP A 30 2.397 -7.397 -7.961 1.00 0.00 C ATOM 505 OD1 ASP A 30 1.497 -6.858 -7.264 1.00 -0.50 O ATOM 506 OD2 ASP A 30 2.230 -8.460 -8.618 1.00 -0.50 O ATOM 0 H ASP A 30 2.264 -4.701 -7.999 1.00 0.00 H new ATOM 0 HA ASP A 30 4.807 -5.209 -9.104 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.513 -7.484 -8.209 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.974 -6.298 -7.036 1.00 0.00 H new