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 90:sc= -0.104 USER MOD Set 1.2: A 10 CYS SG : rot -170:sc= 0.293 USER MOD Set 1.3: A 14 ASN : amide:sc= -1.56 K(o=-1.9,f=-3.5!) USER MOD Set 1.4: A 21 CYS SG : rot -172:sc= 0.149 USER MOD Set 1.5: A 24 CYS SG : rot -117:sc= -0.634 USER MOD Single : A 8 ASN : amide:sc=-0.00651 X(o=-0.0065,f=-0.2) 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= -0.2 K(o=-0.2,f=-3.7!) 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 -2.475 7.139 0.146 1.00 0.00 N ATOM 65 CA ASP A 4 -2.440 5.733 0.547 1.00 0.00 C ATOM 66 C ASP A 4 -2.988 4.835 -0.541 1.00 0.00 C ATOM 67 O ASP A 4 -3.463 5.357 -1.536 1.00 0.00 O ATOM 68 CB ASP A 4 -3.287 5.589 1.839 1.00 0.00 C ATOM 69 CG ASP A 4 -2.453 5.359 3.071 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.794 6.328 3.529 1.00 -0.50 O ATOM 71 OD2 ASP A 4 -2.458 4.216 3.601 1.00 -0.50 O ATOM 0 HA ASP A 4 -1.409 5.428 0.725 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.885 6.490 1.976 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.983 4.759 1.719 1.00 0.00 H new ATOM 76 N TRP A 5 -2.931 3.491 -0.369 1.00 0.00 N ATOM 77 CA TRP A 5 -3.433 2.586 -1.403 1.00 0.00 C ATOM 78 C TRP A 5 -3.696 1.198 -0.868 1.00 0.00 C ATOM 79 O TRP A 5 -2.969 0.783 0.019 1.00 0.00 O ATOM 80 CB TRP A 5 -2.387 2.431 -2.529 1.00 0.00 C ATOM 81 CG TRP A 5 -1.033 2.098 -1.964 1.00 0.00 C ATOM 82 CD1 TRP A 5 -0.173 2.992 -1.451 1.00 0.00 C ATOM 83 CD2 TRP A 5 -0.362 0.752 -1.877 1.00 0.00 C ATOM 84 NE1 TRP A 5 0.933 2.386 -1.108 1.00 0.00 N ATOM 85 CE2 TRP A 5 0.881 1.067 -1.372 1.00 0.00 C ATOM 86 CE3 TRP A 5 -0.709 -0.567 -2.180 1.00 0.00 C ATOM 87 CZ2 TRP A 5 1.879 0.106 -1.203 1.00 0.00 C ATOM 88 CZ3 TRP A 5 0.292 -1.535 -2.048 1.00 0.00 C ATOM 89 CH2 TRP A 5 1.577 -1.193 -1.610 1.00 0.00 C ATOM 0 H TRP A 5 -2.551 3.030 0.458 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.362 3.026 -1.767 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.701 1.646 -3.217 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.328 3.354 -3.105 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.365 4.049 -1.339 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.737 2.855 -0.691 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.706 -0.828 -2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.839 0.357 -0.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.070 -2.564 -2.288 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.348 -1.949 -1.587 1.00 0.00 H new ATOM 100 N LEU A 6 -4.708 0.475 -1.412 1.00 0.00 N ATOM 101 CA LEU A 6 -4.960 -0.897 -0.970 1.00 0.00 C ATOM 102 C LEU A 6 -4.109 -1.838 -1.787 1.00 0.00 C ATOM 103 O LEU A 6 -4.059 -1.675 -2.995 1.00 0.00 O ATOM 104 CB LEU A 6 -6.444 -1.358 -1.112 1.00 0.00 C ATOM 105 CG LEU A 6 -7.227 -1.325 0.232 1.00 0.00 C ATOM 106 CD1 LEU A 6 -7.348 0.116 0.790 1.00 0.00 C ATOM 107 CD2 LEU A 6 -8.647 -1.932 0.043 1.00 0.00 C ATOM 0 H LEU A 6 -5.340 0.817 -2.136 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.716 -0.918 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.949 -0.718 -1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.466 -2.371 -1.513 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.666 -1.921 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.901 0.097 1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.352 0.524 0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.876 0.742 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.184 -1.903 0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.194 -1.354 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.559 -2.965 -0.293 1.00 0.00 H new ATOM 119 N CYS A 7 -3.457 -2.831 -1.138 1.00 0.00 N ATOM 120 CA CYS A 7 -2.654 -3.796 -1.887 1.00 0.00 C ATOM 121 C CYS A 7 -3.588 -4.689 -2.655 1.00 0.00 C ATOM 122 O CYS A 7 -4.742 -4.785 -2.271 1.00 0.00 O ATOM 123 CB CYS A 7 -1.760 -4.573 -0.884 1.00 0.00 C ATOM 124 SG CYS A 7 -0.591 -5.782 -1.577 1.00 -1.00 S ATOM 0 H CYS A 7 -3.475 -2.974 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.993 -3.313 -2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.191 -3.846 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.412 -5.096 -0.185 1.00 0.00 H new ATOM 0 HG CYS A 7 0.542 -5.196 -1.829 1.00 -1.00 H new ATOM 129 N ASN A 8 -3.094 -5.333 -3.740 1.00 0.00 N ATOM 130 CA ASN A 8 -3.939 -6.229 -4.530 1.00 0.00 C ATOM 131 C ASN A 8 -3.463 -7.637 -4.252 1.00 0.00 C ATOM 132 O ASN A 8 -3.310 -8.441 -5.158 1.00 0.00 O ATOM 133 CB ASN A 8 -3.853 -5.777 -6.017 1.00 0.00 C ATOM 134 CG ASN A 8 -5.212 -5.718 -6.674 1.00 0.00 C ATOM 135 OD1 ASN A 8 -5.999 -6.634 -6.492 1.00 0.00 O ATOM 136 ND2 ASN A 8 -5.524 -4.657 -7.450 1.00 0.00 N ATOM 0 H ASN A 8 -2.134 -5.245 -4.074 1.00 0.00 H new ATOM 0 HA ASN A 8 -4.997 -6.197 -4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.383 -4.795 -6.070 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.214 -6.467 -6.568 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.437 -4.607 -7.902 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.846 -3.906 -7.584 1.00 0.00 H new ATOM 143 N LYS A 9 -3.216 -7.915 -2.954 1.00 0.00 N ATOM 144 CA LYS A 9 -2.600 -9.167 -2.528 1.00 0.00 C ATOM 145 C LYS A 9 -3.092 -9.443 -1.117 1.00 0.00 C ATOM 146 O LYS A 9 -3.707 -10.478 -0.922 1.00 0.00 O ATOM 147 CB LYS A 9 -1.059 -8.987 -2.671 1.00 0.00 C ATOM 148 CG LYS A 9 -0.285 -10.246 -3.147 1.00 0.00 C ATOM 149 CD LYS A 9 -0.098 -11.299 -2.027 1.00 0.00 C ATOM 150 CE LYS A 9 0.696 -12.515 -2.576 1.00 0.00 C ATOM 151 NZ LYS A 9 1.067 -13.461 -1.502 1.00 1.00 N ATOM 0 H LYS A 9 -3.439 -7.279 -2.188 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.867 -10.038 -3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.868 -8.176 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.655 -8.675 -1.708 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.820 -10.701 -3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.693 -9.945 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.433 -10.857 -1.184 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.070 -11.625 -1.656 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.096 -13.033 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.598 -12.163 -3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.596 -14.259 -1.909 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 1.661 -12.974 -0.800 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 0.206 -13.816 -1.040 1.00 1.00 H new ATOM 165 N CYS A 10 -2.864 -8.519 -0.146 1.00 0.00 N ATOM 166 CA CYS A 10 -3.446 -8.638 1.192 1.00 0.00 C ATOM 167 C CYS A 10 -4.468 -7.567 1.530 1.00 0.00 C ATOM 168 O CYS A 10 -4.883 -7.516 2.676 1.00 0.00 O ATOM 169 CB CYS A 10 -2.297 -8.561 2.223 1.00 0.00 C ATOM 170 SG CYS A 10 -1.552 -6.898 2.182 1.00 -1.00 S ATOM 0 H CYS A 10 -2.282 -7.692 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.978 -9.589 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.676 -8.777 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.542 -9.315 1.999 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.461 -6.894 2.889 1.00 -1.00 H new ATOM 175 N CYS A 11 -4.903 -6.706 0.584 1.00 0.00 N ATOM 176 CA CYS A 11 -5.949 -5.730 0.881 1.00 0.00 C ATOM 177 C CYS A 11 -5.665 -4.864 2.086 1.00 0.00 C ATOM 178 O CYS A 11 -6.605 -4.524 2.787 1.00 0.00 O ATOM 179 CB CYS A 11 -7.309 -6.459 1.030 1.00 0.00 C ATOM 180 SG CYS A 11 -7.554 -7.608 -0.364 1.00 0.00 S ATOM 0 H CYS A 11 -4.548 -6.674 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.981 -5.040 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.337 -7.006 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.120 -5.731 1.060 1.00 0.00 H new ATOM 0 HG CYS A 11 -8.695 -8.216 -0.230 1.00 0.00 H new ATOM 186 N LEU A 12 -4.387 -4.497 2.335 1.00 0.00 N ATOM 187 CA LEU A 12 -4.046 -3.652 3.478 1.00 0.00 C ATOM 188 C LEU A 12 -3.775 -2.261 2.962 1.00 0.00 C ATOM 189 O LEU A 12 -3.201 -2.144 1.892 1.00 0.00 O ATOM 190 CB LEU A 12 -2.796 -4.261 4.163 1.00 0.00 C ATOM 191 CG LEU A 12 -2.364 -3.650 5.527 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.832 -2.195 5.448 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.430 -3.796 6.642 1.00 0.00 C ATOM 0 H LEU A 12 -3.591 -4.774 1.761 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.853 -3.600 4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.977 -5.325 4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.957 -4.174 3.473 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.512 -4.267 5.812 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.556 -1.854 6.446 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.958 -2.162 4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.609 -1.545 5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.057 -3.347 7.563 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.347 -3.291 6.337 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.637 -4.853 6.812 1.00 0.00 H new ATOM 205 N ASN A 13 -4.189 -1.205 3.699 1.00 0.00 N ATOM 206 CA ASN A 13 -3.967 0.158 3.227 1.00 0.00 C ATOM 207 C ASN A 13 -2.576 0.633 3.598 1.00 0.00 C ATOM 208 O ASN A 13 -2.321 0.745 4.786 1.00 0.00 O ATOM 209 CB ASN A 13 -5.044 1.062 3.880 1.00 0.00 C ATOM 210 CG ASN A 13 -5.155 2.404 3.206 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.856 2.510 2.028 1.00 0.00 O ATOM 212 ND2 ASN A 13 -5.612 3.446 3.931 1.00 0.00 N ATOM 0 H ASN A 13 -4.665 -1.278 4.598 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.045 0.199 2.141 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.010 0.558 3.840 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.803 1.207 4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.718 4.363 3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.852 3.317 4.914 1.00 0.00 H new ATOM 219 N ASN A 14 -1.667 0.913 2.630 1.00 0.00 N ATOM 220 CA ASN A 14 -0.286 1.272 2.966 1.00 0.00 C ATOM 221 C ASN A 14 -0.013 2.689 2.531 1.00 0.00 C ATOM 222 O ASN A 14 -0.746 3.175 1.686 1.00 0.00 O ATOM 223 CB ASN A 14 0.726 0.346 2.251 1.00 0.00 C ATOM 224 CG ASN A 14 0.310 -1.089 2.435 1.00 0.00 C ATOM 225 OD1 ASN A 14 0.805 -1.732 3.347 1.00 0.00 O ATOM 226 ND2 ASN A 14 -0.609 -1.612 1.595 1.00 0.00 N ATOM 0 H ASN A 14 -1.870 0.895 1.631 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.169 1.166 4.044 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.771 0.590 1.189 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.726 0.501 2.656 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.914 -2.578 1.710 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.998 -1.041 0.845 1.00 0.00 H new ATOM 233 N PHE A 15 1.027 3.361 3.078 1.00 0.00 N ATOM 234 CA PHE A 15 1.276 4.740 2.673 1.00 0.00 C ATOM 235 C PHE A 15 1.715 4.819 1.234 1.00 0.00 C ATOM 236 O PHE A 15 2.333 3.886 0.749 1.00 0.00 O ATOM 237 CB PHE A 15 2.336 5.472 3.534 1.00 0.00 C ATOM 238 CG PHE A 15 1.744 5.879 4.888 1.00 0.00 C ATOM 239 CD1 PHE A 15 0.883 6.978 4.964 1.00 0.00 C ATOM 240 CD2 PHE A 15 2.062 5.176 6.053 1.00 0.00 C ATOM 241 CE1 PHE A 15 0.324 7.355 6.181 1.00 0.00 C ATOM 242 CE2 PHE A 15 1.483 5.539 7.274 1.00 0.00 C ATOM 243 CZ PHE A 15 0.603 6.615 7.337 1.00 0.00 C ATOM 0 H PHE A 15 1.674 2.982 3.769 1.00 0.00 H new ATOM 0 HA PHE A 15 0.319 5.240 2.818 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.198 4.823 3.688 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.693 6.357 3.006 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.650 7.539 4.071 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.757 4.350 6.011 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.324 8.217 6.234 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.720 4.983 8.169 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.136 6.879 8.275 1.00 0.00 H new ATOM 253 N ARG A 16 1.404 5.943 0.552 1.00 0.00 N ATOM 254 CA ARG A 16 1.842 6.123 -0.828 1.00 0.00 C ATOM 255 C ARG A 16 3.337 6.209 -0.883 1.00 0.00 C ATOM 256 O ARG A 16 3.923 5.614 -1.775 1.00 0.00 O ATOM 257 CB ARG A 16 1.199 7.395 -1.442 1.00 0.00 C ATOM 258 CG ARG A 16 1.824 7.864 -2.780 1.00 0.00 C ATOM 259 CD ARG A 16 1.713 6.846 -3.944 1.00 0.00 C ATOM 260 NE ARG A 16 3.056 6.623 -4.470 1.00 0.00 N ATOM 261 CZ ARG A 16 3.686 7.466 -5.261 1.00 1.00 C ATOM 262 NH1 ARG A 16 3.185 8.611 -5.657 1.00 0.00 N ATOM 263 NH2 ARG A 16 4.886 7.143 -5.676 1.00 0.00 N ATOM 0 H ARG A 16 0.862 6.718 0.934 1.00 0.00 H new ATOM 0 HA ARG A 16 1.519 5.263 -1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.137 7.207 -1.601 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.274 8.207 -0.719 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.343 8.794 -3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.877 8.090 -2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.280 5.910 -3.593 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.055 7.228 -4.725 1.00 0.00 H new ATOM 0 HE ARG A 16 3.536 5.762 -4.209 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.254 8.893 -5.351 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.726 9.219 -6.271 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.306 6.260 -5.385 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.401 7.775 -6.290 1.00 0.00 H new ATOM 277 N LYS A 17 3.960 6.940 0.062 1.00 0.00 N ATOM 278 CA LYS A 17 5.415 7.015 0.058 1.00 0.00 C ATOM 279 C LYS A 17 5.960 5.619 -0.069 1.00 0.00 C ATOM 280 O LYS A 17 6.872 5.411 -0.852 1.00 0.00 O ATOM 281 CB LYS A 17 6.016 7.658 1.335 1.00 0.00 C ATOM 282 CG LYS A 17 5.616 9.152 1.475 1.00 0.00 C ATOM 283 CD LYS A 17 6.467 9.919 2.526 1.00 0.00 C ATOM 284 CE LYS A 17 7.929 10.168 2.063 1.00 0.00 C ATOM 285 NZ LYS A 17 8.614 11.135 2.949 1.00 1.00 N ATOM 0 H LYS A 17 3.494 7.463 0.804 1.00 0.00 H new ATOM 0 HA LYS A 17 5.696 7.653 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.677 7.108 2.213 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.102 7.574 1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.720 9.641 0.506 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.564 9.215 1.753 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.992 10.876 2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.479 9.353 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.477 9.226 2.057 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.930 10.544 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.588 11.282 2.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 8.103 12.041 2.935 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 8.633 10.763 3.920 1.00 1.00 H new ATOM 299 N ARG A 18 5.394 4.649 0.678 1.00 0.00 N ATOM 300 CA ARG A 18 5.869 3.284 0.527 1.00 0.00 C ATOM 301 C ARG A 18 5.408 2.743 -0.803 1.00 0.00 C ATOM 302 O ARG A 18 4.245 2.394 -0.934 1.00 0.00 O ATOM 303 CB ARG A 18 5.387 2.362 1.679 1.00 0.00 C ATOM 304 CG ARG A 18 6.006 2.786 3.040 1.00 0.00 C ATOM 305 CD ARG A 18 6.962 1.717 3.640 1.00 0.00 C ATOM 306 NE ARG A 18 8.074 1.356 2.763 1.00 0.00 N ATOM 307 CZ ARG A 18 9.001 0.482 3.086 1.00 1.00 C ATOM 308 NH1 ARG A 18 9.048 -0.113 4.252 1.00 0.00 N ATOM 309 NH2 ARG A 18 9.925 0.191 2.200 1.00 0.00 N ATOM 0 H ARG A 18 4.645 4.786 1.356 1.00 0.00 H new ATOM 0 HA ARG A 18 6.958 3.299 0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.300 2.398 1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.659 1.330 1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.553 3.719 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.203 2.985 3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.362 2.090 4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.388 0.819 3.871 1.00 0.00 H new ATOM 0 HE ARG A 18 8.134 1.807 1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.343 0.095 4.959 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.789 -0.784 4.452 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.913 0.640 1.284 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.655 -0.484 2.427 1.00 0.00 H new ATOM 323 N LEU A 19 6.317 2.648 -1.798 1.00 0.00 N ATOM 324 CA LEU A 19 5.978 1.933 -3.024 1.00 0.00 C ATOM 325 C LEU A 19 5.649 0.495 -2.707 1.00 0.00 C ATOM 326 O LEU A 19 4.826 -0.071 -3.410 1.00 0.00 O ATOM 327 CB LEU A 19 7.182 1.939 -4.005 1.00 0.00 C ATOM 328 CG LEU A 19 7.370 3.331 -4.671 1.00 0.00 C ATOM 329 CD1 LEU A 19 8.862 3.597 -4.989 1.00 0.00 C ATOM 330 CD2 LEU A 19 6.533 3.434 -5.974 1.00 0.00 C ATOM 0 H LEU A 19 7.256 3.046 -1.771 1.00 0.00 H new ATOM 0 HA LEU A 19 5.121 2.431 -3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.091 1.666 -3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.028 1.184 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 19 7.022 4.085 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.966 4.577 -5.454 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.441 3.570 -4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.231 2.831 -5.671 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.679 4.416 -6.424 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.854 2.663 -6.674 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.477 3.296 -5.740 1.00 0.00 H new ATOM 342 N LYS A 20 6.288 -0.111 -1.677 1.00 0.00 N ATOM 343 CA LYS A 20 6.069 -1.530 -1.406 1.00 0.00 C ATOM 344 C LYS A 20 5.054 -1.734 -0.310 1.00 0.00 C ATOM 345 O LYS A 20 4.878 -0.847 0.509 1.00 0.00 O ATOM 346 CB LYS A 20 7.420 -2.210 -1.072 1.00 0.00 C ATOM 347 CG LYS A 20 8.299 -2.235 -2.351 1.00 0.00 C ATOM 348 CD LYS A 20 9.767 -2.640 -2.029 1.00 0.00 C ATOM 349 CE LYS A 20 10.587 -2.739 -3.343 1.00 0.00 C ATOM 350 NZ LYS A 20 12.007 -3.051 -3.079 1.00 1.00 N ATOM 0 H LYS A 20 6.938 0.354 -1.044 1.00 0.00 H new ATOM 0 HA LYS A 20 5.657 -1.998 -2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.929 -1.667 -0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.252 -3.224 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.877 -2.937 -3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.287 -1.252 -2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.219 -1.905 -1.363 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.784 -3.597 -1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.158 -3.510 -3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.516 -1.798 -3.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.523 -3.109 -3.980 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 12.423 -2.302 -2.489 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 12.076 -3.962 -2.581 1.00 1.00 H new ATOM 364 N CYS A 21 4.367 -2.898 -0.284 1.00 0.00 N ATOM 365 CA CYS A 21 3.350 -3.100 0.741 1.00 0.00 C ATOM 366 C CYS A 21 4.078 -3.329 2.036 1.00 0.00 C ATOM 367 O CYS A 21 4.998 -4.128 2.040 1.00 0.00 O ATOM 368 CB CYS A 21 2.425 -4.297 0.414 1.00 0.00 C ATOM 369 SG CYS A 21 1.060 -4.359 1.612 1.00 -1.00 S ATOM 0 H CYS A 21 4.497 -3.673 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 21 2.701 -2.226 0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.030 -4.199 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.992 -5.227 0.446 1.00 0.00 H new ATOM 0 HG CYS A 21 0.384 -5.457 1.443 1.00 -1.00 H new ATOM 374 N PHE A 22 3.695 -2.641 3.132 1.00 0.00 N ATOM 375 CA PHE A 22 4.427 -2.804 4.385 1.00 0.00 C ATOM 376 C PHE A 22 4.020 -4.035 5.156 1.00 0.00 C ATOM 377 O PHE A 22 4.662 -4.308 6.159 1.00 0.00 O ATOM 378 CB PHE A 22 4.195 -1.530 5.235 1.00 0.00 C ATOM 379 CG PHE A 22 4.982 -1.532 6.552 1.00 0.00 C ATOM 380 CD1 PHE A 22 6.374 -1.642 6.546 1.00 0.00 C ATOM 381 CD2 PHE A 22 4.317 -1.416 7.780 1.00 0.00 C ATOM 382 CE1 PHE A 22 7.096 -1.648 7.741 1.00 0.00 C ATOM 383 CE2 PHE A 22 5.035 -1.422 8.976 1.00 0.00 C ATOM 384 CZ PHE A 22 6.424 -1.543 8.961 1.00 0.00 C ATOM 0 H PHE A 22 2.910 -1.991 3.168 1.00 0.00 H new ATOM 0 HA PHE A 22 5.483 -2.939 4.153 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.479 -0.654 4.651 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.132 -1.436 5.455 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.899 -1.723 5.605 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.241 -1.321 7.801 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.172 -1.734 7.722 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.513 -1.333 9.917 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.978 -1.555 9.888 1.00 0.00 H new ATOM 394 N ARG A 23 2.976 -4.775 4.717 1.00 0.00 N ATOM 395 CA ARG A 23 2.506 -5.937 5.459 1.00 0.00 C ATOM 396 C ARG A 23 2.911 -7.204 4.737 1.00 0.00 C ATOM 397 O ARG A 23 3.624 -7.993 5.337 1.00 0.00 O ATOM 398 CB ARG A 23 0.972 -5.797 5.622 1.00 0.00 C ATOM 399 CG ARG A 23 0.419 -6.591 6.838 1.00 0.00 C ATOM 400 CD ARG A 23 -0.911 -7.307 6.504 1.00 0.00 C ATOM 401 NE ARG A 23 -0.624 -8.439 5.629 1.00 0.00 N ATOM 402 CZ ARG A 23 -0.207 -9.613 6.048 1.00 1.00 C ATOM 403 NH1 ARG A 23 0.029 -9.901 7.307 1.00 0.00 N ATOM 404 NH2 ARG A 23 -0.014 -10.558 5.160 1.00 0.00 N ATOM 0 H ARG A 23 2.457 -4.580 3.861 1.00 0.00 H new ATOM 0 HA ARG A 23 2.956 -5.994 6.450 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.718 -4.743 5.737 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.482 -6.146 4.713 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.157 -7.327 7.157 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.265 -5.911 7.676 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.396 -7.649 7.418 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.600 -6.617 6.016 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.756 -8.311 4.626 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.110 -9.192 8.027 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.352 -10.834 7.565 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.187 -10.373 4.172 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.309 -11.479 5.457 1.00 0.00 H new ATOM 418 N CYS A 24 2.498 -7.420 3.463 1.00 0.00 N ATOM 419 CA CYS A 24 2.947 -8.603 2.736 1.00 0.00 C ATOM 420 C CYS A 24 4.282 -8.379 2.065 1.00 0.00 C ATOM 421 O CYS A 24 4.866 -9.369 1.653 1.00 0.00 O ATOM 422 CB CYS A 24 1.910 -9.080 1.686 1.00 0.00 C ATOM 423 SG CYS A 24 1.798 -8.002 0.220 1.00 -1.00 S ATOM 0 H CYS A 24 1.874 -6.803 2.943 1.00 0.00 H new ATOM 0 HA CYS A 24 3.059 -9.387 3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.170 -10.089 1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.929 -9.139 2.158 1.00 0.00 H new ATOM 0 HG CYS A 24 0.608 -7.482 0.153 1.00 -1.00 H new ATOM 428 N GLY A 25 4.785 -7.129 1.916 1.00 0.00 N ATOM 429 CA GLY A 25 6.043 -6.920 1.202 1.00 0.00 C ATOM 430 C GLY A 25 5.795 -6.656 -0.264 1.00 0.00 C ATOM 431 O GLY A 25 6.361 -5.719 -0.806 1.00 0.00 O ATOM 0 H GLY A 25 4.345 -6.281 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.579 -6.079 1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.680 -7.798 1.315 1.00 0.00 H new ATOM 435 N ALA A 26 4.968 -7.499 -0.919 1.00 0.00 N ATOM 436 CA ALA A 26 4.787 -7.404 -2.366 1.00 0.00 C ATOM 437 C ALA A 26 4.511 -5.997 -2.840 1.00 0.00 C ATOM 438 O ALA A 26 3.946 -5.220 -2.088 1.00 0.00 O ATOM 439 CB ALA A 26 3.624 -8.319 -2.822 1.00 0.00 C ATOM 0 H ALA A 26 4.428 -8.238 -0.469 1.00 0.00 H new ATOM 0 HA ALA A 26 5.729 -7.725 -2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.500 -8.239 -3.902 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.849 -9.352 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.703 -8.011 -2.327 1.00 0.00 H new ATOM 445 N ASP A 27 4.910 -5.652 -4.086 1.00 0.00 N ATOM 446 CA ASP A 27 4.731 -4.285 -4.563 1.00 0.00 C ATOM 447 C ASP A 27 3.287 -4.028 -4.930 1.00 0.00 C ATOM 448 O ASP A 27 2.482 -4.947 -4.927 1.00 0.00 O ATOM 449 CB ASP A 27 5.709 -3.988 -5.735 1.00 0.00 C ATOM 450 CG ASP A 27 5.960 -2.513 -5.933 1.00 0.00 C ATOM 451 OD1 ASP A 27 5.154 -1.863 -6.651 1.00 -0.50 O ATOM 452 OD2 ASP A 27 6.960 -1.988 -5.371 1.00 -0.50 O ATOM 0 H ASP A 27 5.345 -6.289 -4.753 1.00 0.00 H new ATOM 0 HA ASP A 27 4.976 -3.592 -3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.658 -4.490 -5.546 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.303 -4.409 -6.655 1.00 0.00 H new ATOM 457 N LYS A 28 2.950 -2.761 -5.249 1.00 0.00 N ATOM 458 CA LYS A 28 1.594 -2.432 -5.684 1.00 0.00 C ATOM 459 C LYS A 28 1.266 -3.191 -6.944 1.00 0.00 C ATOM 460 O LYS A 28 0.121 -3.590 -7.094 1.00 0.00 O ATOM 461 CB LYS A 28 1.495 -0.915 -6.003 1.00 0.00 C ATOM 462 CG LYS A 28 1.685 -0.075 -4.711 1.00 0.00 C ATOM 463 CD LYS A 28 2.282 1.337 -4.951 1.00 0.00 C ATOM 464 CE LYS A 28 1.195 2.355 -5.373 1.00 0.00 C ATOM 465 NZ LYS A 28 1.828 3.541 -5.982 1.00 1.00 N ATOM 0 H LYS A 28 3.591 -1.968 -5.212 1.00 0.00 H new ATOM 0 HA LYS A 28 0.901 -2.698 -4.886 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.253 -0.641 -6.737 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.525 -0.693 -6.449 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.720 0.031 -4.215 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.336 -0.621 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.772 1.684 -4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.048 1.281 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.508 1.894 -6.083 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.605 2.652 -4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.093 4.221 -6.263 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 2.466 3.987 -5.292 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 2.372 3.252 -6.820 1.00 1.00 H new ATOM 479 N PHE A 29 2.258 -3.395 -7.845 1.00 0.00 N ATOM 480 CA PHE A 29 1.995 -4.045 -9.127 1.00 0.00 C ATOM 481 C PHE A 29 2.635 -5.415 -9.131 1.00 0.00 C ATOM 482 O PHE A 29 3.253 -5.789 -10.114 1.00 0.00 O ATOM 483 CB PHE A 29 2.532 -3.110 -10.247 1.00 0.00 C ATOM 484 CG PHE A 29 1.569 -3.005 -11.436 1.00 0.00 C ATOM 485 CD1 PHE A 29 1.181 -4.142 -12.146 1.00 0.00 C ATOM 486 CD2 PHE A 29 1.067 -1.756 -11.820 1.00 0.00 C ATOM 487 CE1 PHE A 29 0.303 -4.038 -13.227 1.00 0.00 C ATOM 488 CE2 PHE A 29 0.193 -1.647 -12.903 1.00 0.00 C ATOM 489 CZ PHE A 29 -0.193 -2.789 -13.609 1.00 0.00 C ATOM 0 H PHE A 29 3.229 -3.119 -7.700 1.00 0.00 H new ATOM 0 HA PHE A 29 0.930 -4.202 -9.300 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.704 -2.116 -9.834 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.495 -3.482 -10.596 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.563 -5.110 -11.857 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.358 -0.870 -11.275 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.007 -4.924 -13.768 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.185 -0.679 -13.195 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.871 -2.707 -14.446 1.00 0.00 H new ATOM 499 N ASP A 30 2.500 -6.183 -8.025 1.00 0.00 N ATOM 500 CA ASP A 30 3.093 -7.519 -7.995 1.00 0.00 C ATOM 501 C ASP A 30 2.049 -8.490 -8.550 1.00 0.00 C ATOM 502 O ASP A 30 0.857 -8.340 -8.286 1.00 0.00 O ATOM 503 CB ASP A 30 3.505 -7.963 -6.568 1.00 0.00 C ATOM 504 CG ASP A 30 4.966 -8.319 -6.488 1.00 0.00 C ATOM 505 OD1 ASP A 30 5.805 -7.377 -6.507 1.00 -0.50 O ATOM 506 OD2 ASP A 30 5.282 -9.536 -6.395 1.00 -0.50 O ATOM 0 H ASP A 30 2.004 -5.906 -7.178 1.00 0.00 H new ATOM 0 HA ASP A 30 4.005 -7.511 -8.591 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.288 -7.161 -5.862 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.905 -8.823 -6.268 1.00 0.00 H new