USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 5 TYR OH : rot 111:sc= 0.503 USER MOD Single : A 7 THR OG1 : rot 173:sc= -1.69 USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= -0.993 (180deg=-1.25) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 43:sc= 0.0324 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -4! C(o=-4.8!,f=-4!) USER MOD Single : A 25 ASN : amide:sc= -3.54! C(o=-3.5!,f=-4.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.694 2.562 7.927 1.00 0.00 N ATOM 14 CA VAL A 2 -11.019 1.274 7.799 1.00 0.00 C ATOM 15 C VAL A 2 -9.823 1.373 6.863 1.00 0.00 C ATOM 16 O VAL A 2 -9.636 2.376 6.175 1.00 0.00 O ATOM 17 CB VAL A 2 -11.966 0.170 7.281 1.00 0.00 C ATOM 18 CG1 VAL A 2 -11.614 -1.169 7.911 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.423 0.524 7.551 1.00 0.00 C ATOM 0 HA VAL A 2 -10.683 1.004 8.800 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.836 0.092 6.202 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.291 -1.937 7.536 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.588 -1.433 7.655 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.711 -1.098 8.994 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.066 -0.272 7.175 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.577 0.639 8.624 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.670 1.458 7.047 1.00 0.00 H new ATOM 29 N CYS A 3 -9.017 0.321 6.849 1.00 0.00 N ATOM 30 CA CYS A 3 -7.830 0.272 6.005 1.00 0.00 C ATOM 31 C CYS A 3 -8.193 -0.073 4.564 1.00 0.00 C ATOM 32 O CYS A 3 -8.747 -1.137 4.291 1.00 0.00 O ATOM 33 CB CYS A 3 -6.843 -0.758 6.552 1.00 0.00 C ATOM 34 SG CYS A 3 -5.274 -0.853 5.631 1.00 0.00 S ATOM 0 H CYS A 3 -9.164 -0.514 7.415 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.367 1.259 6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.626 -0.519 7.593 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.317 -1.740 6.542 1.00 0.00 H new ATOM 39 N VAL A 4 -7.870 0.831 3.644 1.00 0.00 N ATOM 40 CA VAL A 4 -8.156 0.618 2.231 1.00 0.00 C ATOM 41 C VAL A 4 -6.895 0.202 1.481 1.00 0.00 C ATOM 42 O VAL A 4 -5.851 0.844 1.597 1.00 0.00 O ATOM 43 CB VAL A 4 -8.740 1.882 1.574 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.345 1.547 0.219 1.00 0.00 C ATOM 45 CG2 VAL A 4 -9.777 2.529 2.482 1.00 0.00 C ATOM 0 H VAL A 4 -7.410 1.717 3.853 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.896 -0.180 2.172 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.930 2.595 1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.753 2.452 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.574 1.134 -0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.142 0.815 0.347 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.178 3.421 1.999 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.586 1.824 2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.310 2.807 3.427 1.00 0.00 H new ATOM 55 N TYR A 5 -6.997 -0.881 0.721 1.00 0.00 N ATOM 56 CA TYR A 5 -5.865 -1.394 -0.042 1.00 0.00 C ATOM 57 C TYR A 5 -5.502 -0.471 -1.202 1.00 0.00 C ATOM 58 O TYR A 5 -4.336 -0.131 -1.395 1.00 0.00 O ATOM 59 CB TYR A 5 -6.181 -2.789 -0.569 1.00 0.00 C ATOM 60 CG TYR A 5 -5.038 -3.434 -1.321 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.663 -2.979 -2.579 1.00 0.00 C ATOM 62 CD2 TYR A 5 -4.337 -4.500 -0.773 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.620 -3.569 -3.269 1.00 0.00 C ATOM 64 CE2 TYR A 5 -3.293 -5.094 -1.456 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.939 -4.625 -2.703 1.00 0.00 C ATOM 66 OH TYR A 5 -1.901 -5.215 -3.387 1.00 0.00 O ATOM 0 H TYR A 5 -7.855 -1.423 0.616 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.007 -1.442 0.628 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.459 -3.429 0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.048 -2.730 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.195 -2.151 -3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.612 -4.871 0.203 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.341 -3.204 -4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.757 -5.922 -1.015 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.055 -5.017 -2.933 1.00 0.00 H new ATOM 76 N ARG A 6 -6.506 -0.083 -1.979 1.00 0.00 N ATOM 77 CA ARG A 6 -6.293 0.784 -3.131 1.00 0.00 C ATOM 78 C ARG A 6 -5.826 2.177 -2.718 1.00 0.00 C ATOM 79 O ARG A 6 -4.985 2.780 -3.387 1.00 0.00 O ATOM 80 CB ARG A 6 -7.578 0.892 -3.947 1.00 0.00 C ATOM 81 CG ARG A 6 -7.341 1.017 -5.444 1.00 0.00 C ATOM 82 CD ARG A 6 -7.555 -0.309 -6.159 1.00 0.00 C ATOM 83 NE ARG A 6 -6.345 -0.764 -6.839 1.00 0.00 N ATOM 84 CZ ARG A 6 -6.337 -1.672 -7.812 1.00 0.00 C ATOM 85 NH1 ARG A 6 -7.471 -2.225 -8.223 1.00 0.00 N ATOM 86 NH2 ARG A 6 -5.191 -2.029 -8.375 1.00 0.00 N ATOM 0 H ARG A 6 -7.478 -0.356 -1.832 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.506 0.336 -3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.194 0.013 -3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.144 1.758 -3.604 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.015 1.767 -5.858 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.325 1.368 -5.624 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.871 -1.063 -5.438 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.361 -0.204 -6.885 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.453 -0.362 -6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.355 -1.955 -7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.458 -2.920 -8.969 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.316 -1.608 -8.062 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.184 -2.725 -9.121 1.00 0.00 H new ATOM 100 N THR A 7 -6.370 2.687 -1.618 1.00 0.00 N ATOM 101 CA THR A 7 -6.001 4.009 -1.134 1.00 0.00 C ATOM 102 C THR A 7 -4.621 3.974 -0.504 1.00 0.00 C ATOM 103 O THR A 7 -3.796 4.857 -0.735 1.00 0.00 O ATOM 104 CB THR A 7 -7.029 4.516 -0.121 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.335 4.105 -0.484 1.00 0.00 O ATOM 106 CG2 THR A 7 -7.044 6.024 0.012 1.00 0.00 C ATOM 0 H THR A 7 -7.065 2.206 -1.048 1.00 0.00 H new ATOM 0 HA THR A 7 -5.983 4.693 -1.983 1.00 0.00 H new ATOM 0 HB THR A 7 -6.730 4.085 0.835 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.962 4.340 0.231 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.795 6.317 0.746 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.063 6.370 0.338 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.285 6.472 -0.952 1.00 0.00 H new ATOM 114 N CYS A 8 -4.374 2.937 0.283 1.00 0.00 N ATOM 115 CA CYS A 8 -3.084 2.776 0.940 1.00 0.00 C ATOM 116 C CYS A 8 -2.010 2.439 -0.085 1.00 0.00 C ATOM 117 O CYS A 8 -0.870 2.898 0.014 1.00 0.00 O ATOM 118 CB CYS A 8 -3.156 1.682 2.006 1.00 0.00 C ATOM 119 SG CYS A 8 -1.783 1.724 3.204 1.00 0.00 S ATOM 0 H CYS A 8 -5.047 2.197 0.482 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.825 3.717 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.098 1.776 2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.166 0.709 1.514 1.00 0.00 H new ATOM 124 N ASP A 9 -2.388 1.641 -1.079 1.00 0.00 N ATOM 125 CA ASP A 9 -1.468 1.244 -2.133 1.00 0.00 C ATOM 126 C ASP A 9 -1.047 2.454 -2.957 1.00 0.00 C ATOM 127 O ASP A 9 0.142 2.691 -3.163 1.00 0.00 O ATOM 128 CB ASP A 9 -2.116 0.195 -3.038 1.00 0.00 C ATOM 129 CG ASP A 9 -1.169 -0.311 -4.107 1.00 0.00 C ATOM 130 OD1 ASP A 9 -0.211 -1.034 -3.758 1.00 0.00 O ATOM 131 OD2 ASP A 9 -1.384 0.014 -5.294 1.00 0.00 O ATOM 0 H ASP A 9 -3.328 1.257 -1.174 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.582 0.811 -1.670 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.456 -0.644 -2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.999 0.624 -3.512 1.00 0.00 H new ATOM 136 N LYS A 10 -2.031 3.218 -3.424 1.00 0.00 N ATOM 137 CA LYS A 10 -1.759 4.405 -4.225 1.00 0.00 C ATOM 138 C LYS A 10 -0.948 5.428 -3.432 1.00 0.00 C ATOM 139 O LYS A 10 0.039 5.974 -3.930 1.00 0.00 O ATOM 140 CB LYS A 10 -3.065 5.032 -4.708 1.00 0.00 C ATOM 141 CG LYS A 10 -3.191 5.085 -6.223 1.00 0.00 C ATOM 142 CD LYS A 10 -3.060 3.703 -6.844 1.00 0.00 C ATOM 143 CE LYS A 10 -4.419 3.111 -7.180 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.391 1.623 -7.181 1.00 0.00 N ATOM 0 H LYS A 10 -3.021 3.036 -3.261 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.171 4.099 -5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.903 4.465 -4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.142 6.044 -4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.155 5.516 -6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.422 5.742 -6.630 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.456 3.766 -7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.534 3.042 -6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.156 3.460 -6.456 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.739 3.469 -8.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.260 1.260 -7.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.565 1.292 -7.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.329 1.276 -6.202 1.00 0.00 H new ATOM 158 N ASP A 11 -1.368 5.681 -2.194 1.00 0.00 N ATOM 159 CA ASP A 11 -0.680 6.635 -1.334 1.00 0.00 C ATOM 160 C ASP A 11 0.788 6.264 -1.179 1.00 0.00 C ATOM 161 O ASP A 11 1.673 7.102 -1.351 1.00 0.00 O ATOM 162 CB ASP A 11 -1.348 6.683 0.037 1.00 0.00 C ATOM 163 CG ASP A 11 -1.419 8.089 0.599 1.00 0.00 C ATOM 164 OD1 ASP A 11 -0.390 8.575 1.116 1.00 0.00 O ATOM 165 OD2 ASP A 11 -2.502 8.706 0.521 1.00 0.00 O ATOM 0 H ASP A 11 -2.181 5.238 -1.766 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.742 7.619 -1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.356 6.274 -0.039 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.797 6.046 0.729 1.00 0.00 H new ATOM 170 N CYS A 12 1.038 5.003 -0.852 1.00 0.00 N ATOM 171 CA CYS A 12 2.401 4.523 -0.674 1.00 0.00 C ATOM 172 C CYS A 12 3.135 4.459 -2.010 1.00 0.00 C ATOM 173 O CYS A 12 4.331 4.739 -2.084 1.00 0.00 O ATOM 174 CB CYS A 12 2.399 3.147 -0.010 1.00 0.00 C ATOM 175 SG CYS A 12 3.996 2.686 0.734 1.00 0.00 S ATOM 0 H CYS A 12 0.317 4.296 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 12 2.925 5.227 -0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.630 3.128 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.124 2.397 -0.751 1.00 0.00 H new ATOM 180 N LYS A 13 2.411 4.096 -3.066 1.00 0.00 N ATOM 181 CA LYS A 13 3.000 4.003 -4.399 1.00 0.00 C ATOM 182 C LYS A 13 3.650 5.326 -4.791 1.00 0.00 C ATOM 183 O LYS A 13 4.790 5.357 -5.254 1.00 0.00 O ATOM 184 CB LYS A 13 1.938 3.615 -5.431 1.00 0.00 C ATOM 185 CG LYS A 13 2.170 2.248 -6.056 1.00 0.00 C ATOM 186 CD LYS A 13 0.926 1.377 -5.981 1.00 0.00 C ATOM 187 CE LYS A 13 1.215 -0.047 -6.428 1.00 0.00 C ATOM 188 NZ LYS A 13 0.804 -0.280 -7.841 1.00 0.00 N ATOM 0 H LYS A 13 1.419 3.862 -3.025 1.00 0.00 H new ATOM 0 HA LYS A 13 3.767 3.229 -4.378 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.958 3.626 -4.954 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.917 4.367 -6.219 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.467 2.370 -7.098 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.994 1.750 -5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.547 1.369 -4.959 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.143 1.804 -6.608 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.280 -0.252 -6.321 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.689 -0.746 -5.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.018 -1.262 -8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.217 -0.109 -7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.324 0.369 -8.465 1.00 0.00 H new ATOM 202 N ARG A 14 2.917 6.417 -4.595 1.00 0.00 N ATOM 203 CA ARG A 14 3.424 7.744 -4.921 1.00 0.00 C ATOM 204 C ARG A 14 4.558 8.148 -3.977 1.00 0.00 C ATOM 205 O ARG A 14 5.259 9.130 -4.223 1.00 0.00 O ATOM 206 CB ARG A 14 2.297 8.776 -4.853 1.00 0.00 C ATOM 207 CG ARG A 14 1.577 8.806 -3.514 1.00 0.00 C ATOM 208 CD ARG A 14 0.533 9.910 -3.467 1.00 0.00 C ATOM 209 NE ARG A 14 -0.682 9.545 -4.191 1.00 0.00 N ATOM 210 CZ ARG A 14 -1.855 10.153 -4.026 1.00 0.00 C ATOM 211 NH1 ARG A 14 -1.974 11.155 -3.163 1.00 0.00 N ATOM 212 NH2 ARG A 14 -2.910 9.758 -4.724 1.00 0.00 N ATOM 0 H ARG A 14 1.971 6.408 -4.213 1.00 0.00 H new ATOM 0 HA ARG A 14 3.818 7.712 -5.937 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.709 9.765 -5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.574 8.564 -5.640 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.098 7.843 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.302 8.955 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.284 10.130 -2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.950 10.822 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.629 8.779 -4.863 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.165 11.462 -2.623 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.875 11.618 -3.040 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.823 8.988 -5.388 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.809 10.224 -4.598 1.00 0.00 H new ATOM 226 N ARG A 15 4.733 7.389 -2.896 1.00 0.00 N ATOM 227 CA ARG A 15 5.781 7.674 -1.923 1.00 0.00 C ATOM 228 C ARG A 15 7.053 6.885 -2.228 1.00 0.00 C ATOM 229 O ARG A 15 7.907 6.709 -1.359 1.00 0.00 O ATOM 230 CB ARG A 15 5.292 7.347 -0.510 1.00 0.00 C ATOM 231 CG ARG A 15 5.773 8.331 0.543 1.00 0.00 C ATOM 232 CD ARG A 15 4.727 8.542 1.627 1.00 0.00 C ATOM 233 NE ARG A 15 4.872 7.585 2.721 1.00 0.00 N ATOM 234 CZ ARG A 15 3.909 7.310 3.598 1.00 0.00 C ATOM 235 NH1 ARG A 15 2.732 7.917 3.514 1.00 0.00 N ATOM 236 NH2 ARG A 15 4.125 6.427 4.563 1.00 0.00 N ATOM 0 H ARG A 15 4.162 6.573 -2.674 1.00 0.00 H new ATOM 0 HA ARG A 15 6.017 8.736 -1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.202 7.328 -0.507 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.629 6.346 -0.241 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.695 7.963 0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.007 9.285 0.071 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.810 9.556 2.019 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.731 8.449 1.193 1.00 0.00 H new ATOM 0 HE ARG A 15 5.763 7.099 2.819 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.561 8.598 2.775 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.998 7.702 4.189 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.029 5.959 4.633 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.388 6.216 5.235 1.00 0.00 H new ATOM 250 N GLY A 16 7.178 6.417 -3.467 1.00 0.00 N ATOM 251 CA GLY A 16 8.350 5.663 -3.860 1.00 0.00 C ATOM 252 C GLY A 16 8.297 4.211 -3.422 1.00 0.00 C ATOM 253 O GLY A 16 9.174 3.743 -2.696 1.00 0.00 O ATOM 0 H GLY A 16 6.486 6.548 -4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.456 5.706 -4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.237 6.133 -3.434 1.00 0.00 H new ATOM 257 N TYR A 17 7.270 3.495 -3.869 1.00 0.00 N ATOM 258 CA TYR A 17 7.110 2.087 -3.526 1.00 0.00 C ATOM 259 C TYR A 17 6.650 1.287 -4.740 1.00 0.00 C ATOM 260 O TYR A 17 6.089 1.842 -5.685 1.00 0.00 O ATOM 261 CB TYR A 17 6.107 1.926 -2.384 1.00 0.00 C ATOM 262 CG TYR A 17 6.598 2.476 -1.063 1.00 0.00 C ATOM 263 CD1 TYR A 17 6.756 3.843 -0.874 1.00 0.00 C ATOM 264 CD2 TYR A 17 6.903 1.627 -0.006 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.204 4.349 0.332 1.00 0.00 C ATOM 266 CE2 TYR A 17 7.351 2.126 1.203 1.00 0.00 C ATOM 267 CZ TYR A 17 7.500 3.487 1.366 1.00 0.00 C ATOM 268 OH TYR A 17 7.945 3.987 2.568 1.00 0.00 O ATOM 0 H TYR A 17 6.535 3.868 -4.470 1.00 0.00 H new ATOM 0 HA TYR A 17 8.078 1.704 -3.202 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.178 2.428 -2.654 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.874 0.868 -2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.525 4.521 -1.682 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.788 0.560 -0.131 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.321 5.415 0.463 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.583 1.453 2.015 1.00 0.00 H new ATOM 0 HH TYR A 17 8.107 3.247 3.190 1.00 0.00 H new ATOM 278 N ARG A 18 6.894 -0.019 -4.712 1.00 0.00 N ATOM 279 CA ARG A 18 6.505 -0.890 -5.816 1.00 0.00 C ATOM 280 C ARG A 18 5.136 -1.514 -5.567 1.00 0.00 C ATOM 281 O ARG A 18 4.233 -1.400 -6.396 1.00 0.00 O ATOM 282 CB ARG A 18 7.552 -1.988 -6.020 1.00 0.00 C ATOM 283 CG ARG A 18 8.053 -2.091 -7.452 1.00 0.00 C ATOM 284 CD ARG A 18 7.367 -3.220 -8.203 1.00 0.00 C ATOM 285 NE ARG A 18 6.001 -2.872 -8.587 1.00 0.00 N ATOM 286 CZ ARG A 18 5.280 -3.562 -9.468 1.00 0.00 C ATOM 287 NH1 ARG A 18 5.790 -4.636 -10.058 1.00 0.00 N ATOM 288 NH2 ARG A 18 4.045 -3.177 -9.760 1.00 0.00 N ATOM 0 H ARG A 18 7.358 -0.497 -3.939 1.00 0.00 H new ATOM 0 HA ARG A 18 6.444 -0.282 -6.719 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.399 -1.799 -5.360 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.125 -2.946 -5.723 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.875 -1.148 -7.969 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.130 -2.256 -7.451 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.943 -3.464 -9.095 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.352 -4.114 -7.579 1.00 0.00 H new ATOM 0 HE ARG A 18 5.575 -2.052 -8.155 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.739 -4.937 -9.837 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.233 -5.161 -10.732 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.648 -2.352 -9.310 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.492 -3.705 -10.435 1.00 0.00 H new ATOM 302 N SER A 19 4.987 -2.177 -4.424 1.00 0.00 N ATOM 303 CA SER A 19 3.724 -2.820 -4.078 1.00 0.00 C ATOM 304 C SER A 19 3.436 -2.702 -2.585 1.00 0.00 C ATOM 305 O SER A 19 4.176 -2.049 -1.849 1.00 0.00 O ATOM 306 CB SER A 19 3.749 -4.293 -4.490 1.00 0.00 C ATOM 307 OG SER A 19 2.479 -4.895 -4.310 1.00 0.00 O ATOM 0 H SER A 19 5.722 -2.283 -3.725 1.00 0.00 H new ATOM 0 HA SER A 19 2.928 -2.309 -4.620 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.050 -4.377 -5.534 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.494 -4.826 -3.900 1.00 0.00 H new ATOM 0 HG SER A 19 1.780 -4.285 -4.626 1.00 0.00 H new ATOM 313 N GLY A 20 2.354 -3.339 -2.147 1.00 0.00 N ATOM 314 CA GLY A 20 1.983 -3.295 -0.745 1.00 0.00 C ATOM 315 C GLY A 20 0.619 -3.905 -0.487 1.00 0.00 C ATOM 316 O GLY A 20 -0.190 -4.044 -1.404 1.00 0.00 O ATOM 0 H GLY A 20 1.728 -3.885 -2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.732 -3.826 -0.157 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.985 -2.260 -0.404 1.00 0.00 H new ATOM 320 N LYS A 21 0.364 -4.270 0.765 1.00 0.00 N ATOM 321 CA LYS A 21 -0.911 -4.871 1.143 1.00 0.00 C ATOM 322 C LYS A 21 -1.255 -4.552 2.594 1.00 0.00 C ATOM 323 O LYS A 21 -0.373 -4.255 3.400 1.00 0.00 O ATOM 324 CB LYS A 21 -0.872 -6.387 0.941 1.00 0.00 C ATOM 325 CG LYS A 21 0.500 -6.992 1.169 1.00 0.00 C ATOM 326 CD LYS A 21 0.475 -8.506 1.030 1.00 0.00 C ATOM 327 CE LYS A 21 1.790 -9.038 0.483 1.00 0.00 C ATOM 328 NZ LYS A 21 2.213 -10.287 1.174 1.00 0.00 N ATOM 0 H LYS A 21 1.023 -4.160 1.536 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.683 -4.447 0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.584 -6.855 1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.199 -6.619 -0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.207 -6.572 0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.856 -6.723 2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.274 -8.958 2.001 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.340 -8.798 0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.688 -9.231 -0.585 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.564 -8.279 0.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.114 -10.618 0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.335 -10.098 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.486 -11.019 1.044 1.00 0.00 H new ATOM 342 N CYS A 22 -2.542 -4.617 2.922 1.00 0.00 N ATOM 343 CA CYS A 22 -2.999 -4.337 4.278 1.00 0.00 C ATOM 344 C CYS A 22 -3.461 -5.613 4.971 1.00 0.00 C ATOM 345 O CYS A 22 -4.546 -6.125 4.695 1.00 0.00 O ATOM 346 CB CYS A 22 -4.134 -3.312 4.261 1.00 0.00 C ATOM 347 SG CYS A 22 -4.666 -2.769 5.917 1.00 0.00 S ATOM 0 H CYS A 22 -3.286 -4.861 2.268 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.159 -3.925 4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.815 -2.441 3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.989 -3.740 3.738 1.00 0.00 H new ATOM 352 N ILE A 23 -2.627 -6.124 5.871 1.00 0.00 N ATOM 353 CA ILE A 23 -2.942 -7.340 6.604 1.00 0.00 C ATOM 354 C ILE A 23 -3.046 -7.064 8.103 1.00 0.00 C ATOM 355 O ILE A 23 -2.265 -6.289 8.655 1.00 0.00 O ATOM 356 CB ILE A 23 -1.883 -8.435 6.341 1.00 0.00 C ATOM 357 CG1 ILE A 23 -2.462 -9.822 6.631 1.00 0.00 C ATOM 358 CG2 ILE A 23 -0.623 -8.189 7.164 1.00 0.00 C ATOM 359 CD1 ILE A 23 -2.679 -10.101 8.103 1.00 0.00 C ATOM 0 H ILE A 23 -1.725 -5.711 6.109 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.908 -7.698 6.248 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.605 -8.392 5.288 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.413 -9.925 6.108 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.791 -10.578 6.223 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.105 -8.974 6.959 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.197 -7.222 6.897 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.874 -8.195 8.225 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.091 -11.103 8.227 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.728 -10.032 8.630 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.375 -9.369 8.513 1.00 0.00 H new ATOM 371 N ASN A 24 -4.017 -7.698 8.758 1.00 0.00 N ATOM 372 CA ASN A 24 -4.219 -7.512 10.193 1.00 0.00 C ATOM 373 C ASN A 24 -4.294 -6.031 10.542 1.00 0.00 C ATOM 374 O ASN A 24 -3.551 -5.540 11.392 1.00 0.00 O ATOM 375 CB ASN A 24 -3.088 -8.166 10.974 1.00 0.00 C ATOM 376 CG ASN A 24 -3.198 -9.678 11.006 1.00 0.00 C ATOM 377 OD1 ASN A 24 -2.064 -10.356 10.874 1.00 0.00 O flip ATOM 378 ND2 ASN A 24 -4.289 -10.230 11.147 1.00 0.00 N flip ATOM 0 H ASN A 24 -4.674 -8.343 8.319 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.163 -7.983 10.465 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.134 -7.884 10.529 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.088 -7.784 11.995 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.135 -9.669 11.245 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.347 -11.248 11.166 1.00 0.00 H new ATOM 385 N ASN A 25 -5.189 -5.328 9.865 1.00 0.00 N ATOM 386 CA ASN A 25 -5.375 -3.894 10.074 1.00 0.00 C ATOM 387 C ASN A 25 -4.037 -3.157 10.054 1.00 0.00 C ATOM 388 O ASN A 25 -3.884 -2.109 10.683 1.00 0.00 O ATOM 389 CB ASN A 25 -6.113 -3.631 11.393 1.00 0.00 C ATOM 390 CG ASN A 25 -5.259 -3.913 12.616 1.00 0.00 C ATOM 391 OD1 ASN A 25 -5.262 -5.024 13.146 1.00 0.00 O ATOM 392 ND2 ASN A 25 -4.523 -2.905 13.069 1.00 0.00 N ATOM 0 H ASN A 25 -5.805 -5.729 9.158 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.983 -3.512 9.254 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.442 -2.592 11.418 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.009 -4.250 11.432 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.929 -3.035 13.888 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.552 -2.001 12.598 1.00 0.00 H new ATOM 399 N ALA A 26 -3.073 -3.712 9.325 1.00 0.00 N ATOM 400 CA ALA A 26 -1.750 -3.110 9.217 1.00 0.00 C ATOM 401 C ALA A 26 -1.299 -3.046 7.762 1.00 0.00 C ATOM 402 O ALA A 26 -1.175 -4.074 7.095 1.00 0.00 O ATOM 403 CB ALA A 26 -0.746 -3.892 10.051 1.00 0.00 C ATOM 0 H ALA A 26 -3.185 -4.579 8.800 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.805 -2.091 9.599 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.238 -3.432 9.962 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.057 -3.884 11.096 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.699 -4.921 9.694 1.00 0.00 H new ATOM 409 N CYS A 27 -1.060 -1.833 7.274 1.00 0.00 N ATOM 410 CA CYS A 27 -0.627 -1.636 5.897 1.00 0.00 C ATOM 411 C CYS A 27 0.892 -1.713 5.787 1.00 0.00 C ATOM 412 O CYS A 27 1.614 -1.166 6.621 1.00 0.00 O ATOM 413 CB CYS A 27 -1.122 -0.285 5.378 1.00 0.00 C ATOM 414 SG CYS A 27 -1.398 -0.234 3.577 1.00 0.00 S ATOM 0 H CYS A 27 -1.159 -0.972 7.812 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.055 -2.432 5.288 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.054 -0.033 5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.396 0.483 5.645 1.00 0.00 H new ATOM 419 N LYS A 28 1.371 -2.396 4.752 1.00 0.00 N ATOM 420 CA LYS A 28 2.805 -2.545 4.532 1.00 0.00 C ATOM 421 C LYS A 28 3.124 -2.616 3.042 1.00 0.00 C ATOM 422 O LYS A 28 2.585 -3.455 2.320 1.00 0.00 O ATOM 423 CB LYS A 28 3.321 -3.801 5.239 1.00 0.00 C ATOM 424 CG LYS A 28 4.576 -3.563 6.062 1.00 0.00 C ATOM 425 CD LYS A 28 5.392 -4.837 6.215 1.00 0.00 C ATOM 426 CE LYS A 28 4.596 -5.928 6.913 1.00 0.00 C ATOM 427 NZ LYS A 28 5.345 -7.215 6.970 1.00 0.00 N ATOM 0 H LYS A 28 0.787 -2.855 4.053 1.00 0.00 H new ATOM 0 HA LYS A 28 3.305 -1.670 4.948 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.538 -4.189 5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.526 -4.569 4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.185 -2.795 5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.300 -3.186 7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.708 -5.188 5.233 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.297 -4.625 6.784 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.350 -5.606 7.925 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.653 -6.080 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.767 -7.932 7.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.558 -7.536 6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.234 -7.077 7.492 1.00 0.00 H new ATOM 441 N CYS A 29 4.005 -1.729 2.588 1.00 0.00 N ATOM 442 CA CYS A 29 4.399 -1.689 1.184 1.00 0.00 C ATOM 443 C CYS A 29 5.896 -1.943 1.038 1.00 0.00 C ATOM 444 O CYS A 29 6.650 -1.834 2.004 1.00 0.00 O ATOM 445 CB CYS A 29 4.028 -0.342 0.549 1.00 0.00 C ATOM 446 SG CYS A 29 3.587 0.971 1.738 1.00 0.00 S ATOM 0 H CYS A 29 4.460 -1.028 3.173 1.00 0.00 H new ATOM 0 HA CYS A 29 3.857 -2.478 0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.867 0.002 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.189 -0.495 -0.129 1.00 0.00 H new ATOM 451 N TYR A 30 6.320 -2.289 -0.174 1.00 0.00 N ATOM 452 CA TYR A 30 7.727 -2.566 -0.438 1.00 0.00 C ATOM 453 C TYR A 30 8.176 -1.931 -1.753 1.00 0.00 C ATOM 454 O TYR A 30 7.414 -1.882 -2.720 1.00 0.00 O ATOM 455 CB TYR A 30 7.970 -4.078 -0.481 1.00 0.00 C ATOM 456 CG TYR A 30 7.016 -4.872 0.384 1.00 0.00 C ATOM 457 CD1 TYR A 30 7.288 -5.097 1.727 1.00 0.00 C ATOM 458 CD2 TYR A 30 5.840 -5.389 -0.143 1.00 0.00 C ATOM 459 CE1 TYR A 30 6.415 -5.817 2.521 1.00 0.00 C ATOM 460 CE2 TYR A 30 4.962 -6.110 0.643 1.00 0.00 C ATOM 461 CZ TYR A 30 5.255 -6.321 1.974 1.00 0.00 C ATOM 462 OH TYR A 30 4.383 -7.038 2.761 1.00 0.00 O ATOM 0 H TYR A 30 5.711 -2.384 -0.986 1.00 0.00 H new ATOM 0 HA TYR A 30 8.313 -2.130 0.371 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.884 -4.422 -1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.992 -4.282 -0.161 1.00 0.00 H new ATOM 0 HD1 TYR A 30 8.196 -4.703 2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.608 -5.225 -1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.641 -5.984 3.564 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.052 -6.506 0.218 1.00 0.00 H new ATOM 0 HH TYR A 30 3.614 -7.321 2.223 1.00 0.00 H new ATOM 472 N PRO A 31 9.426 -1.435 -1.804 1.00 0.00 N ATOM 473 CA PRO A 31 9.977 -0.803 -3.003 1.00 0.00 C ATOM 474 C PRO A 31 10.454 -1.825 -4.030 1.00 0.00 C ATOM 475 O PRO A 31 10.165 -3.016 -3.915 1.00 0.00 O ATOM 476 CB PRO A 31 11.157 -0.006 -2.454 1.00 0.00 C ATOM 477 CG PRO A 31 11.627 -0.797 -1.283 1.00 0.00 C ATOM 478 CD PRO A 31 10.401 -1.452 -0.695 1.00 0.00 C ATOM 0 HA PRO A 31 9.238 -0.199 -3.530 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.944 0.104 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.855 0.999 -2.159 1.00 0.00 H new ATOM 0 HG2 PRO A 31 12.359 -1.545 -1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.114 -0.154 -0.550 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.611 -2.469 -0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 31 10.031 -0.904 0.171 1.00 0.00 H new ATOM 486 N TYR A 32 11.187 -1.352 -5.032 1.00 0.00 N ATOM 487 CA TYR A 32 11.705 -2.225 -6.079 1.00 0.00 C ATOM 488 C TYR A 32 12.790 -3.146 -5.531 1.00 0.00 C ATOM 489 O TYR A 32 13.548 -2.703 -4.643 1.00 0.00 O ATOM 490 CB TYR A 32 12.258 -1.392 -7.238 1.00 0.00 C ATOM 491 CG TYR A 32 11.562 -1.650 -8.556 1.00 0.00 C ATOM 492 CD1 TYR A 32 11.736 -2.851 -9.232 1.00 0.00 C ATOM 493 CD2 TYR A 32 10.730 -0.693 -9.123 1.00 0.00 C ATOM 494 CE1 TYR A 32 11.102 -3.090 -10.436 1.00 0.00 C ATOM 495 CE2 TYR A 32 10.091 -0.925 -10.326 1.00 0.00 C ATOM 496 CZ TYR A 32 10.281 -2.125 -10.978 1.00 0.00 C ATOM 497 OH TYR A 32 9.646 -2.360 -12.177 1.00 0.00 O ATOM 498 OXT TYR A 32 12.872 -4.304 -5.993 1.00 0.00 O ATOM 0 H TYR A 32 11.436 -0.369 -5.141 1.00 0.00 H new ATOM 0 HA TYR A 32 10.884 -2.842 -6.445 1.00 0.00 H new ATOM 0 HB2 TYR A 32 12.167 -0.334 -6.990 1.00 0.00 H new ATOM 0 HB3 TYR A 32 13.321 -1.603 -7.351 1.00 0.00 H new ATOM 0 HD1 TYR A 32 12.377 -3.610 -8.809 1.00 0.00 H new ATOM 0 HD2 TYR A 32 10.580 0.248 -8.615 1.00 0.00 H new ATOM 0 HE1 TYR A 32 11.249 -4.028 -10.950 1.00 0.00 H new ATOM 0 HE2 TYR A 32 9.447 -0.171 -10.753 1.00 0.00 H new ATOM 0 HH TYR A 32 9.104 -1.580 -12.419 1.00 0.00 H new