USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.926 K(o=-0.93,f=-1.9!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.602 F(o=-2.3,f=-0.6) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 61:sc= 1.04 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.147 USER MOD Single : A 32 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 118:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 10.652 -1.422 6.429 1.00 0.00 N ATOM 37 CA PHE A 4 10.105 -2.493 7.327 1.00 0.00 C ATOM 38 C PHE A 4 8.769 -3.020 6.783 1.00 0.00 C ATOM 39 O PHE A 4 7.827 -3.236 7.523 1.00 0.00 O ATOM 40 CB PHE A 4 9.914 -1.801 8.687 1.00 0.00 C ATOM 41 CG PHE A 4 11.082 -2.104 9.601 1.00 0.00 C ATOM 42 CD1 PHE A 4 12.384 -2.176 9.089 1.00 0.00 C ATOM 43 CD2 PHE A 4 10.858 -2.307 10.967 1.00 0.00 C ATOM 44 CE1 PHE A 4 13.460 -2.451 9.944 1.00 0.00 C ATOM 45 CE2 PHE A 4 11.930 -2.579 11.821 1.00 0.00 C ATOM 46 CZ PHE A 4 13.230 -2.655 11.310 1.00 0.00 C ATOM 0 HA PHE A 4 10.767 -3.356 7.399 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.825 -0.724 8.545 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.986 -2.140 9.148 1.00 0.00 H new ATOM 0 HD1 PHE A 4 12.559 -2.020 8.035 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.854 -2.253 11.362 1.00 0.00 H new ATOM 0 HE1 PHE A 4 14.464 -2.505 9.550 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.755 -2.731 12.876 1.00 0.00 H new ATOM 0 HZ PHE A 4 14.057 -2.871 11.970 1.00 0.00 H new ATOM 56 N CYS A 5 8.684 -3.233 5.495 1.00 0.00 N ATOM 57 CA CYS A 5 7.414 -3.756 4.897 1.00 0.00 C ATOM 58 C CYS A 5 7.588 -3.933 3.384 1.00 0.00 C ATOM 59 O CYS A 5 8.648 -3.675 2.844 1.00 0.00 O ATOM 60 CB CYS A 5 6.334 -2.704 5.201 1.00 0.00 C ATOM 61 SG CYS A 5 6.933 -1.047 4.774 1.00 0.00 S ATOM 0 H CYS A 5 9.439 -3.068 4.829 1.00 0.00 H new ATOM 0 HA CYS A 5 7.140 -4.727 5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.429 -2.928 4.636 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.068 -2.741 6.257 1.00 0.00 H new ATOM 66 N LYS A 6 6.560 -4.361 2.695 1.00 0.00 N ATOM 67 CA LYS A 6 6.673 -4.535 1.217 1.00 0.00 C ATOM 68 C LYS A 6 6.371 -3.197 0.542 1.00 0.00 C ATOM 69 O LYS A 6 5.334 -2.599 0.771 1.00 0.00 O ATOM 70 CB LYS A 6 5.635 -5.599 0.832 1.00 0.00 C ATOM 71 CG LYS A 6 6.286 -6.989 0.878 1.00 0.00 C ATOM 72 CD LYS A 6 6.255 -7.530 2.316 1.00 0.00 C ATOM 73 CE LYS A 6 6.838 -8.952 2.353 1.00 0.00 C ATOM 74 NZ LYS A 6 6.623 -9.434 3.753 1.00 0.00 N ATOM 0 H LYS A 6 5.650 -4.597 3.092 1.00 0.00 H new ATOM 0 HA LYS A 6 7.669 -4.849 0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.787 -5.560 1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.248 -5.400 -0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.757 -7.671 0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.315 -6.931 0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.828 -6.875 2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.231 -7.538 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.338 -9.600 1.633 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.898 -8.949 2.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.998 -10.399 3.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.116 -8.803 4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.605 -9.435 3.967 1.00 0.00 H new ATOM 88 N ALA A 7 7.281 -2.709 -0.255 1.00 0.00 N ATOM 89 CA ALA A 7 7.080 -1.384 -0.924 1.00 0.00 C ATOM 90 C ALA A 7 5.908 -1.422 -1.918 1.00 0.00 C ATOM 91 O ALA A 7 5.136 -2.367 -1.974 1.00 0.00 O ATOM 92 CB ALA A 7 8.399 -1.105 -1.662 1.00 0.00 C ATOM 0 H ALA A 7 8.163 -3.172 -0.476 1.00 0.00 H new ATOM 0 HA ALA A 7 6.835 -0.608 -0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.331 -0.148 -2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.218 -1.072 -0.943 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.585 -1.897 -2.387 1.00 0.00 H new ATOM 98 N ASP A 8 5.779 -0.389 -2.697 1.00 0.00 N ATOM 99 CA ASP A 8 4.670 -0.321 -3.701 1.00 0.00 C ATOM 100 C ASP A 8 4.898 -1.329 -4.831 1.00 0.00 C ATOM 101 O ASP A 8 5.950 -1.926 -4.939 1.00 0.00 O ATOM 102 CB ASP A 8 4.682 1.117 -4.245 1.00 0.00 C ATOM 103 CG ASP A 8 6.042 1.433 -4.857 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.228 1.128 -6.014 1.00 0.00 O ATOM 105 OD2 ASP A 8 6.873 1.985 -4.159 1.00 0.00 O ATOM 0 H ASP A 8 6.397 0.422 -2.686 1.00 0.00 H new ATOM 0 HA ASP A 8 3.709 -0.569 -3.250 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.900 1.237 -4.995 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.464 1.820 -3.441 1.00 0.00 H new ATOM 110 N GLU A 9 3.895 -1.541 -5.640 1.00 0.00 N ATOM 111 CA GLU A 9 3.977 -2.524 -6.767 1.00 0.00 C ATOM 112 C GLU A 9 3.938 -3.971 -6.239 1.00 0.00 C ATOM 113 O GLU A 9 3.291 -4.827 -6.807 1.00 0.00 O ATOM 114 CB GLU A 9 5.307 -2.241 -7.487 1.00 0.00 C ATOM 115 CG GLU A 9 5.145 -2.504 -8.984 1.00 0.00 C ATOM 116 CD GLU A 9 6.482 -2.958 -9.561 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.256 -2.104 -9.956 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.721 -4.153 -9.588 1.00 0.00 O ATOM 0 H GLU A 9 2.997 -1.062 -5.567 1.00 0.00 H new ATOM 0 HA GLU A 9 3.130 -2.417 -7.444 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.610 -1.207 -7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.095 -2.874 -7.079 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.385 -3.267 -9.151 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.805 -1.600 -9.490 1.00 0.00 H new ATOM 125 N LYS A 10 4.603 -4.240 -5.147 1.00 0.00 N ATOM 126 CA LYS A 10 4.618 -5.614 -4.567 1.00 0.00 C ATOM 127 C LYS A 10 3.194 -6.133 -4.373 1.00 0.00 C ATOM 128 O LYS A 10 2.493 -5.682 -3.492 1.00 0.00 O ATOM 129 CB LYS A 10 5.324 -5.462 -3.215 1.00 0.00 C ATOM 130 CG LYS A 10 6.763 -4.983 -3.436 1.00 0.00 C ATOM 131 CD LYS A 10 7.743 -5.965 -2.779 1.00 0.00 C ATOM 132 CE LYS A 10 8.611 -6.633 -3.855 1.00 0.00 C ATOM 133 NZ LYS A 10 9.996 -6.640 -3.300 1.00 0.00 N ATOM 0 H LYS A 10 5.146 -3.553 -4.624 1.00 0.00 H new ATOM 0 HA LYS A 10 5.123 -6.328 -5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.785 -4.750 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.325 -6.414 -2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.971 -4.906 -4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.894 -3.987 -3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.375 -5.438 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.193 -6.723 -2.220 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.267 -7.646 -4.064 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.567 -6.081 -4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.642 -7.083 -3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.302 -5.663 -3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.011 -7.179 -2.411 1.00 0.00 H new ATOM 162 N CYS A 12 0.394 -8.442 -3.097 1.00 0.00 N ATOM 163 CA CYS A 12 0.288 -9.309 -1.888 1.00 0.00 C ATOM 164 C CYS A 12 -1.182 -9.509 -1.488 1.00 0.00 C ATOM 165 O CYS A 12 -2.079 -8.960 -2.096 1.00 0.00 O ATOM 166 CB CYS A 12 1.075 -8.560 -0.799 1.00 0.00 C ATOM 167 SG CYS A 12 -0.056 -7.598 0.241 1.00 0.00 S ATOM 0 HA CYS A 12 0.687 -10.309 -2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.628 -9.271 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.808 -7.898 -1.260 1.00 0.00 H new ATOM 172 N GLU A 13 -1.422 -10.312 -0.481 1.00 0.00 N ATOM 173 CA GLU A 13 -2.826 -10.591 -0.033 1.00 0.00 C ATOM 174 C GLU A 13 -3.371 -9.476 0.873 1.00 0.00 C ATOM 175 O GLU A 13 -4.442 -8.953 0.641 1.00 0.00 O ATOM 176 CB GLU A 13 -2.742 -11.912 0.748 1.00 0.00 C ATOM 177 CG GLU A 13 -1.996 -12.966 -0.078 1.00 0.00 C ATOM 178 CD GLU A 13 -0.619 -13.225 0.532 1.00 0.00 C ATOM 179 OE1 GLU A 13 0.231 -12.359 0.423 1.00 0.00 O ATOM 180 OE2 GLU A 13 -0.434 -14.288 1.097 1.00 0.00 O ATOM 0 H GLU A 13 -0.700 -10.792 0.056 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.504 -10.647 -0.885 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.228 -11.751 1.696 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.745 -12.268 0.985 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.571 -13.892 -0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.889 -12.625 -1.108 1.00 0.00 H new ATOM 187 N TYR A 14 -2.667 -9.130 1.920 1.00 0.00 N ATOM 188 CA TYR A 14 -3.188 -8.076 2.850 1.00 0.00 C ATOM 189 C TYR A 14 -2.279 -6.846 2.871 1.00 0.00 C ATOM 190 O TYR A 14 -1.070 -6.949 2.794 1.00 0.00 O ATOM 191 CB TYR A 14 -3.216 -8.734 4.237 1.00 0.00 C ATOM 192 CG TYR A 14 -4.245 -9.835 4.254 1.00 0.00 C ATOM 193 CD1 TYR A 14 -3.982 -11.039 3.598 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.458 -9.653 4.924 1.00 0.00 C ATOM 195 CE1 TYR A 14 -4.929 -12.064 3.602 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.409 -10.680 4.932 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.144 -11.889 4.271 1.00 0.00 C ATOM 198 OH TYR A 14 -7.078 -12.909 4.280 1.00 0.00 O ATOM 0 H TYR A 14 -1.761 -9.526 2.172 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.171 -7.727 2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.233 -9.138 4.479 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.452 -7.991 4.999 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.042 -11.178 3.085 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.661 -8.723 5.434 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.723 -12.992 3.089 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.348 -10.542 5.448 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.866 -12.626 4.789 1.00 0.00 H new ATOM 208 N HIS A 15 -2.856 -5.677 3.003 1.00 0.00 N ATOM 209 CA HIS A 15 -2.020 -4.422 3.059 1.00 0.00 C ATOM 210 C HIS A 15 -1.180 -4.428 4.344 1.00 0.00 C ATOM 211 O HIS A 15 -0.114 -3.850 4.386 1.00 0.00 O ATOM 212 CB HIS A 15 -2.955 -3.176 3.076 1.00 0.00 C ATOM 213 CG HIS A 15 -4.387 -3.529 2.783 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.247 -3.960 3.779 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.119 -3.542 1.619 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.431 -4.218 3.207 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.408 -3.981 1.891 1.00 0.00 N ATOM 0 H HIS A 15 -3.863 -5.531 3.075 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.367 -4.384 2.187 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.895 -2.694 4.052 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.604 -2.452 2.340 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.749 -3.256 0.646 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.298 -4.574 3.743 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.174 -4.098 1.228 1.00 0.00 H new ATOM 225 N ALA A 16 -1.673 -5.069 5.387 1.00 0.00 N ATOM 226 CA ALA A 16 -0.925 -5.118 6.692 1.00 0.00 C ATOM 227 C ALA A 16 0.575 -5.388 6.480 1.00 0.00 C ATOM 228 O ALA A 16 1.407 -4.804 7.142 1.00 0.00 O ATOM 229 CB ALA A 16 -1.558 -6.274 7.473 1.00 0.00 C ATOM 0 H ALA A 16 -2.566 -5.562 5.389 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.994 -4.165 7.217 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.064 -6.373 8.440 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.618 -6.072 7.626 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.442 -7.200 6.910 1.00 0.00 H new ATOM 235 N ASP A 17 0.920 -6.272 5.572 1.00 0.00 N ATOM 236 CA ASP A 17 2.372 -6.589 5.328 1.00 0.00 C ATOM 237 C ASP A 17 2.960 -5.691 4.220 1.00 0.00 C ATOM 238 O ASP A 17 4.056 -5.922 3.737 1.00 0.00 O ATOM 239 CB ASP A 17 2.388 -8.057 4.874 1.00 0.00 C ATOM 240 CG ASP A 17 2.276 -8.972 6.087 1.00 0.00 C ATOM 241 OD1 ASP A 17 1.219 -8.997 6.689 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.244 -9.650 6.389 1.00 0.00 O ATOM 0 H ASP A 17 0.262 -6.789 4.988 1.00 0.00 H new ATOM 0 HA ASP A 17 2.973 -6.418 6.221 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.562 -8.244 4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.309 -8.269 4.330 1.00 0.00 H new ATOM 247 N CYS A 18 2.250 -4.674 3.803 1.00 0.00 N ATOM 248 CA CYS A 18 2.772 -3.784 2.721 1.00 0.00 C ATOM 249 C CYS A 18 3.030 -2.375 3.262 1.00 0.00 C ATOM 250 O CYS A 18 2.412 -1.942 4.209 1.00 0.00 O ATOM 251 CB CYS A 18 1.652 -3.758 1.676 1.00 0.00 C ATOM 252 SG CYS A 18 2.138 -2.721 0.269 1.00 0.00 S ATOM 0 H CYS A 18 1.331 -4.421 4.165 1.00 0.00 H new ATOM 0 HA CYS A 18 3.718 -4.139 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.439 -4.771 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.736 -3.372 2.123 1.00 0.00 H new ATOM 257 N CYS A 19 3.937 -1.655 2.658 1.00 0.00 N ATOM 258 CA CYS A 19 4.229 -0.258 3.123 1.00 0.00 C ATOM 259 C CYS A 19 3.059 0.674 2.770 1.00 0.00 C ATOM 260 O CYS A 19 2.886 1.718 3.367 1.00 0.00 O ATOM 261 CB CYS A 19 5.507 0.159 2.380 1.00 0.00 C ATOM 262 SG CYS A 19 6.852 -1.001 2.757 1.00 0.00 S ATOM 0 H CYS A 19 4.491 -1.970 1.862 1.00 0.00 H new ATOM 0 HA CYS A 19 4.360 -0.202 4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.323 0.178 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.794 1.169 2.672 1.00 0.00 H new ATOM 267 N ASN A 20 2.253 0.298 1.813 1.00 0.00 N ATOM 268 CA ASN A 20 1.090 1.147 1.418 1.00 0.00 C ATOM 269 C ASN A 20 -0.193 0.306 1.492 1.00 0.00 C ATOM 270 O ASN A 20 -0.566 -0.167 2.546 1.00 0.00 O ATOM 271 CB ASN A 20 1.385 1.595 -0.025 1.00 0.00 C ATOM 272 CG ASN A 20 2.816 2.123 -0.129 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.809 1.279 -0.175 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 3.032 3.314 -0.174 1.00 0.00 N flip ATOM 0 H ASN A 20 2.351 -0.568 1.283 1.00 0.00 H new ATOM 0 HA ASN A 20 0.949 2.009 2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.247 0.758 -0.709 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.680 2.371 -0.325 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.256 3.975 -0.138 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.990 3.656 -0.248 1.00 0.00 H new ATOM 281 N CYS A 21 -0.868 0.094 0.392 1.00 0.00 N ATOM 282 CA CYS A 21 -2.114 -0.732 0.428 1.00 0.00 C ATOM 283 C CYS A 21 -2.084 -1.794 -0.674 1.00 0.00 C ATOM 284 O CYS A 21 -1.936 -1.479 -1.838 1.00 0.00 O ATOM 285 CB CYS A 21 -3.256 0.255 0.178 1.00 0.00 C ATOM 286 SG CYS A 21 -3.631 1.156 1.707 1.00 0.00 S ATOM 0 H CYS A 21 -0.612 0.455 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.225 -1.258 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.978 0.956 -0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.141 -0.278 -0.168 1.00 0.00 H new ATOM 291 N CYS A 22 -2.242 -3.046 -0.324 1.00 0.00 N ATOM 292 CA CYS A 22 -2.243 -4.114 -1.371 1.00 0.00 C ATOM 293 C CYS A 22 -3.614 -4.134 -2.039 1.00 0.00 C ATOM 294 O CYS A 22 -4.623 -4.266 -1.376 1.00 0.00 O ATOM 295 CB CYS A 22 -1.985 -5.436 -0.637 1.00 0.00 C ATOM 296 SG CYS A 22 -0.214 -5.816 -0.697 1.00 0.00 S ATOM 0 H CYS A 22 -2.369 -3.373 0.634 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.487 -3.947 -2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.318 -5.362 0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.557 -6.240 -1.099 1.00 0.00 H new ATOM 301 N LEU A 23 -3.666 -3.978 -3.329 1.00 0.00 N ATOM 302 CA LEU A 23 -4.988 -3.966 -4.016 1.00 0.00 C ATOM 303 C LEU A 23 -5.029 -5.047 -5.103 1.00 0.00 C ATOM 304 O LEU A 23 -4.219 -5.951 -5.090 1.00 0.00 O ATOM 305 CB LEU A 23 -5.094 -2.559 -4.611 1.00 0.00 C ATOM 306 CG LEU A 23 -6.486 -1.986 -4.335 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.502 -1.333 -2.950 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.826 -0.936 -5.393 1.00 0.00 C ATOM 0 H LEU A 23 -2.856 -3.859 -3.937 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.821 -4.183 -3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.331 -1.912 -4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.910 -2.593 -5.685 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.222 -2.789 -4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.493 -0.924 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.259 -2.079 -2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.765 -0.530 -2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.818 -0.528 -5.196 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.090 -0.133 -5.358 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.813 -1.397 -6.381 1.00 0.00 H new ATOM 320 N SER A 24 -5.977 -4.945 -6.022 1.00 0.00 N ATOM 321 CA SER A 24 -6.150 -5.941 -7.147 1.00 0.00 C ATOM 322 C SER A 24 -4.989 -6.938 -7.241 1.00 0.00 C ATOM 323 O SER A 24 -5.162 -8.127 -7.047 1.00 0.00 O ATOM 324 CB SER A 24 -6.220 -5.085 -8.419 1.00 0.00 C ATOM 325 OG SER A 24 -7.282 -5.553 -9.244 1.00 0.00 O ATOM 0 H SER A 24 -6.659 -4.187 -6.038 1.00 0.00 H new ATOM 0 HA SER A 24 -7.040 -6.551 -6.989 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.381 -4.039 -8.159 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.275 -5.138 -8.959 1.00 0.00 H new ATOM 0 HG SER A 24 -7.330 -5.007 -10.056 1.00 0.00 H new ATOM 331 N GLY A 25 -3.814 -6.462 -7.517 1.00 0.00 N ATOM 332 CA GLY A 25 -2.643 -7.373 -7.606 1.00 0.00 C ATOM 333 C GLY A 25 -1.354 -6.556 -7.533 1.00 0.00 C ATOM 334 O GLY A 25 -0.475 -6.715 -8.354 1.00 0.00 O ATOM 0 H GLY A 25 -3.611 -5.477 -7.686 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.672 -8.100 -6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.677 -7.936 -8.539 1.00 0.00 H new ATOM 338 N ILE A 26 -1.237 -5.669 -6.565 1.00 0.00 N ATOM 339 CA ILE A 26 -0.003 -4.831 -6.449 1.00 0.00 C ATOM 340 C ILE A 26 -0.081 -3.926 -5.205 1.00 0.00 C ATOM 341 O ILE A 26 -1.148 -3.503 -4.793 1.00 0.00 O ATOM 342 CB ILE A 26 0.027 -4.003 -7.753 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.212 -4.441 -8.616 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.163 -2.505 -7.462 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.879 -4.220 -10.095 1.00 0.00 C ATOM 0 H ILE A 26 -1.946 -5.493 -5.853 1.00 0.00 H new ATOM 0 HA ILE A 26 0.902 -5.427 -6.329 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.913 -4.176 -8.277 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.102 -3.874 -8.344 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.437 -5.492 -8.436 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.181 -1.952 -8.401 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.684 -2.173 -6.861 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.089 -2.323 -6.916 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.724 -4.532 -10.709 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.000 -4.807 -10.362 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.676 -3.163 -10.268 1.00 0.00 H new ATOM 357 N CYS A 27 1.047 -3.616 -4.621 1.00 0.00 N ATOM 358 CA CYS A 27 1.057 -2.723 -3.423 1.00 0.00 C ATOM 359 C CYS A 27 0.917 -1.272 -3.895 1.00 0.00 C ATOM 360 O CYS A 27 1.846 -0.692 -4.414 1.00 0.00 O ATOM 361 CB CYS A 27 2.414 -2.944 -2.747 1.00 0.00 C ATOM 362 SG CYS A 27 2.193 -4.002 -1.291 1.00 0.00 S ATOM 0 H CYS A 27 1.965 -3.944 -4.923 1.00 0.00 H new ATOM 0 HA CYS A 27 0.242 -2.935 -2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.110 -3.408 -3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.847 -1.988 -2.454 1.00 0.00 H new ATOM 367 N ALA A 28 -0.238 -0.689 -3.745 1.00 0.00 N ATOM 368 CA ALA A 28 -0.431 0.720 -4.216 1.00 0.00 C ATOM 369 C ALA A 28 -0.845 1.646 -3.066 1.00 0.00 C ATOM 370 O ALA A 28 -1.256 1.190 -2.016 1.00 0.00 O ATOM 371 CB ALA A 28 -1.552 0.638 -5.257 1.00 0.00 C ATOM 0 H ALA A 28 -1.058 -1.121 -3.319 1.00 0.00 H new ATOM 0 HA ALA A 28 0.492 1.133 -4.623 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.755 1.633 -5.652 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.246 -0.020 -6.070 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.454 0.242 -4.790 1.00 0.00 H new ATOM 392 N SER A 30 -3.124 4.844 -1.280 1.00 0.00 N ATOM 393 CA SER A 30 -4.605 5.042 -1.156 1.00 0.00 C ATOM 394 C SER A 30 -4.912 6.135 -0.129 1.00 0.00 C ATOM 395 O SER A 30 -4.322 6.188 0.929 1.00 0.00 O ATOM 396 CB SER A 30 -5.161 3.698 -0.685 1.00 0.00 C ATOM 397 OG SER A 30 -6.459 3.512 -1.239 1.00 0.00 O ATOM 0 HA SER A 30 -5.051 5.355 -2.100 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.500 2.888 -0.995 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.209 3.672 0.404 1.00 0.00 H new ATOM 0 HG SER A 30 -6.399 3.505 -2.217 1.00 0.00 H new ATOM 403 N THR A 31 -5.827 7.010 -0.442 1.00 0.00 N ATOM 404 CA THR A 31 -6.178 8.104 0.506 1.00 0.00 C ATOM 405 C THR A 31 -7.354 7.680 1.396 1.00 0.00 C ATOM 406 O THR A 31 -7.235 7.615 2.602 1.00 0.00 O ATOM 407 CB THR A 31 -6.568 9.286 -0.388 1.00 0.00 C ATOM 408 OG1 THR A 31 -7.429 8.825 -1.422 1.00 0.00 O ATOM 409 CG2 THR A 31 -5.311 9.904 -1.003 1.00 0.00 C ATOM 0 H THR A 31 -6.349 7.014 -1.318 1.00 0.00 H new ATOM 0 HA THR A 31 -5.356 8.355 1.176 1.00 0.00 H new ATOM 0 HB THR A 31 -7.082 10.041 0.207 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.683 9.578 -1.996 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.592 10.744 -1.638 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.652 10.254 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.792 9.155 -1.601 1.00 0.00 H new ATOM 417 N ASN A 32 -8.496 7.394 0.808 1.00 0.00 N ATOM 418 CA ASN A 32 -9.678 6.978 1.632 1.00 0.00 C ATOM 419 C ASN A 32 -10.807 6.413 0.761 1.00 0.00 C ATOM 420 O ASN A 32 -11.442 5.442 1.132 1.00 0.00 O ATOM 421 CB ASN A 32 -10.163 8.256 2.316 1.00 0.00 C ATOM 422 CG ASN A 32 -10.719 7.929 3.709 1.00 0.00 C ATOM 423 OD1 ASN A 32 -10.352 8.556 4.683 1.00 0.00 O ATOM 424 ND2 ASN A 32 -11.598 6.976 3.848 1.00 0.00 N ATOM 0 H ASN A 32 -8.659 7.431 -0.198 1.00 0.00 H new ATOM 0 HA ASN A 32 -9.399 6.194 2.336 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -9.341 8.967 2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -10.934 8.732 1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -11.974 6.760 4.771 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -11.909 6.447 3.034 1.00 0.00 H new ATOM 431 N TRP A 33 -11.057 7.040 -0.373 1.00 0.00 N ATOM 432 CA TRP A 33 -12.157 6.626 -1.320 1.00 0.00 C ATOM 433 C TRP A 33 -12.794 5.275 -0.953 1.00 0.00 C ATOM 434 O TRP A 33 -13.782 5.218 -0.245 1.00 0.00 O ATOM 435 CB TRP A 33 -11.523 6.574 -2.730 1.00 0.00 C ATOM 436 CG TRP A 33 -10.046 6.239 -2.710 1.00 0.00 C ATOM 437 CD1 TRP A 33 -9.429 5.375 -1.866 1.00 0.00 C ATOM 438 CD2 TRP A 33 -9.004 6.749 -3.591 1.00 0.00 C ATOM 439 NE1 TRP A 33 -8.082 5.330 -2.171 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.770 6.158 -3.227 1.00 0.00 C ATOM 441 CE3 TRP A 33 -9.010 7.661 -4.656 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.586 6.461 -3.902 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -7.822 7.965 -5.338 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.612 7.369 -4.960 1.00 0.00 C ATOM 0 H TRP A 33 -10.525 7.850 -0.692 1.00 0.00 H new ATOM 0 HA TRP A 33 -12.974 7.345 -1.269 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -12.049 5.832 -3.330 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.663 7.538 -3.220 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.913 4.812 -1.081 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.402 4.754 -1.675 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -9.935 8.133 -4.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.657 5.996 -3.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.841 8.664 -6.161 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.701 7.612 -5.487 1.00 0.00 H new ATOM 455 N ILE A 34 -12.241 4.194 -1.421 1.00 0.00 N ATOM 456 CA ILE A 34 -12.809 2.843 -1.100 1.00 0.00 C ATOM 457 C ILE A 34 -11.912 2.104 -0.107 1.00 0.00 C ATOM 458 O ILE A 34 -11.835 0.891 -0.116 1.00 0.00 O ATOM 459 CB ILE A 34 -12.848 2.089 -2.432 1.00 0.00 C ATOM 460 CG1 ILE A 34 -11.433 1.976 -3.013 1.00 0.00 C ATOM 461 CG2 ILE A 34 -13.745 2.828 -3.428 1.00 0.00 C ATOM 462 CD1 ILE A 34 -11.405 0.878 -4.076 1.00 0.00 C ATOM 0 H ILE A 34 -11.413 4.181 -2.017 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.796 2.922 -0.644 1.00 0.00 H new ATOM 0 HB ILE A 34 -13.249 1.091 -2.255 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.131 2.928 -3.450 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.720 1.748 -2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.766 2.284 -4.372 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -14.756 2.896 -3.026 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.353 3.831 -3.596 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.400 0.797 -4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -11.689 -0.073 -3.625 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -12.106 1.125 -4.873 1.00 0.00 H new ATOM 474 N LEU A 35 -11.234 2.823 0.737 1.00 0.00 N ATOM 475 CA LEU A 35 -10.326 2.177 1.728 1.00 0.00 C ATOM 476 C LEU A 35 -11.127 1.660 2.936 1.00 0.00 C ATOM 477 O LEU A 35 -11.654 2.445 3.707 1.00 0.00 O ATOM 478 CB LEU A 35 -9.362 3.293 2.152 1.00 0.00 C ATOM 479 CG LEU A 35 -8.256 2.728 3.052 1.00 0.00 C ATOM 480 CD1 LEU A 35 -6.928 3.420 2.725 1.00 0.00 C ATOM 481 CD2 LEU A 35 -8.611 2.986 4.520 1.00 0.00 C ATOM 0 H LEU A 35 -11.268 3.841 0.786 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.802 1.316 1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.921 3.756 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.909 4.073 2.682 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.162 1.656 2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.142 3.019 3.364 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.673 3.242 1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.024 4.492 2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -7.825 2.585 5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.704 4.059 4.689 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.557 2.498 4.757 1.00 0.00 H new ATOM 493 N PRO A 36 -11.191 0.355 3.068 1.00 0.00 N ATOM 494 CA PRO A 36 -11.921 -0.250 4.204 1.00 0.00 C ATOM 495 C PRO A 36 -11.034 -0.267 5.459 1.00 0.00 C ATOM 496 O PRO A 36 -11.376 0.305 6.477 1.00 0.00 O ATOM 497 CB PRO A 36 -12.224 -1.666 3.716 1.00 0.00 C ATOM 498 CG PRO A 36 -11.180 -1.975 2.684 1.00 0.00 C ATOM 499 CD PRO A 36 -10.613 -0.665 2.181 1.00 0.00 C ATOM 0 HA PRO A 36 -12.822 0.296 4.483 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.184 -2.380 4.539 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.225 -1.727 3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.390 -2.591 3.114 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.615 -2.542 1.861 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.524 -0.660 2.228 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.888 -0.488 1.141 1.00 0.00 H new ATOM 507 N GLY A 37 -9.898 -0.909 5.393 1.00 0.00 N ATOM 508 CA GLY A 37 -8.990 -0.958 6.568 1.00 0.00 C ATOM 509 C GLY A 37 -7.542 -0.972 6.075 1.00 0.00 C ATOM 510 O GLY A 37 -6.942 -2.016 5.928 1.00 0.00 O ATOM 0 H GLY A 37 -9.561 -1.404 4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.160 -0.096 7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.194 -1.847 7.165 1.00 0.00 H new ATOM 514 N CYS A 38 -6.978 0.176 5.805 1.00 0.00 N ATOM 515 CA CYS A 38 -5.567 0.221 5.315 1.00 0.00 C ATOM 516 C CYS A 38 -4.864 1.461 5.874 1.00 0.00 C ATOM 517 O CYS A 38 -5.273 2.577 5.619 1.00 0.00 O ATOM 518 CB CYS A 38 -5.666 0.304 3.785 1.00 0.00 C ATOM 519 SG CYS A 38 -4.123 -0.285 3.038 1.00 0.00 S ATOM 0 H CYS A 38 -7.432 1.084 5.902 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.993 -0.650 5.632 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.504 -0.297 3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.860 1.332 3.479 1.00 0.00 H new ATOM 524 N SER A 39 -3.815 1.281 6.631 1.00 0.00 N ATOM 525 CA SER A 39 -3.093 2.457 7.199 1.00 0.00 C ATOM 526 C SER A 39 -1.613 2.402 6.802 1.00 0.00 C ATOM 527 O SER A 39 -1.033 1.340 6.689 1.00 0.00 O ATOM 528 CB SER A 39 -3.245 2.328 8.722 1.00 0.00 C ATOM 529 OG SER A 39 -4.242 3.236 9.185 1.00 0.00 O ATOM 0 H SER A 39 -3.427 0.371 6.881 1.00 0.00 H new ATOM 0 HA SER A 39 -3.491 3.403 6.832 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.520 1.306 8.984 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.294 2.537 9.211 1.00 0.00 H new ATOM 0 HG SER A 39 -4.337 3.150 10.157 1.00 0.00 H new ATOM 535 N THR A 40 -1.000 3.536 6.597 1.00 0.00 N ATOM 536 CA THR A 40 0.439 3.558 6.224 1.00 0.00 C ATOM 537 C THR A 40 1.127 4.712 6.962 1.00 0.00 C ATOM 538 O THR A 40 0.537 5.755 7.183 1.00 0.00 O ATOM 539 CB THR A 40 0.468 3.758 4.697 1.00 0.00 C ATOM 540 OG1 THR A 40 1.809 3.917 4.256 1.00 0.00 O ATOM 541 CG2 THR A 40 -0.345 4.992 4.302 1.00 0.00 C ATOM 0 H THR A 40 -1.439 4.453 6.673 1.00 0.00 H new ATOM 0 HA THR A 40 0.966 2.644 6.497 1.00 0.00 H new ATOM 0 HB THR A 40 0.029 2.879 4.226 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.042 3.185 3.647 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.313 5.118 3.220 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.379 4.864 4.622 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.077 5.875 4.782 1.00 0.00 H new