USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 1 GLY N :NH3+ -120:sc= 0.0797 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0.922 (180deg=0.881) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.303 K(o=0.3,f=-3.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.263 -3.270 12.249 1.00 0.00 N ATOM 2 CA GLY A 1 -7.758 -2.548 11.056 1.00 0.00 C ATOM 3 C GLY A 1 -8.257 -3.159 9.748 1.00 0.00 C ATOM 4 O GLY A 1 -8.910 -4.204 9.751 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.818 -2.618 12.840 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.866 -4.061 11.946 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.460 -3.637 12.798 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.069 -1.505 11.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.668 -2.556 11.065 1.00 0.00 H new ATOM 10 N VAL A 2 -7.946 -2.518 8.614 1.00 0.00 N ATOM 11 CA VAL A 2 -8.350 -2.927 7.252 1.00 0.00 C ATOM 12 C VAL A 2 -7.480 -2.192 6.228 1.00 0.00 C ATOM 13 O VAL A 2 -6.997 -1.093 6.501 1.00 0.00 O ATOM 14 CB VAL A 2 -9.866 -2.698 7.001 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.271 -1.212 7.039 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.348 -3.327 5.683 1.00 0.00 C ATOM 0 H VAL A 2 -7.384 -1.667 8.614 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.190 -4.000 7.144 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.360 -3.203 7.831 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.342 -1.122 6.856 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.033 -0.795 8.018 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.725 -0.666 6.270 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.414 -3.137 5.558 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.801 -2.888 4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.171 -4.402 5.707 1.00 0.00 H new ATOM 26 N CYS A 3 -7.245 -2.799 5.064 1.00 0.00 N ATOM 27 CA CYS A 3 -6.552 -2.146 3.947 1.00 0.00 C ATOM 28 C CYS A 3 -7.577 -1.429 3.035 1.00 0.00 C ATOM 29 O CYS A 3 -8.402 -2.122 2.425 1.00 0.00 O ATOM 30 CB CYS A 3 -5.741 -3.208 3.180 1.00 0.00 C ATOM 31 SG CYS A 3 -4.948 -2.653 1.641 1.00 0.00 S ATOM 0 H CYS A 3 -7.529 -3.758 4.867 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.863 -1.386 4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.968 -3.595 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.404 -4.041 2.943 1.00 0.00 H new ATOM 36 N PRO A 4 -7.568 -0.079 2.937 1.00 0.00 N ATOM 37 CA PRO A 4 -8.515 0.665 2.105 1.00 0.00 C ATOM 38 C PRO A 4 -8.233 0.475 0.608 1.00 0.00 C ATOM 39 O PRO A 4 -7.139 0.088 0.202 1.00 0.00 O ATOM 40 CB PRO A 4 -8.388 2.129 2.541 1.00 0.00 C ATOM 41 CG PRO A 4 -6.944 2.223 3.021 1.00 0.00 C ATOM 42 CD PRO A 4 -6.727 0.860 3.676 1.00 0.00 C ATOM 0 HA PRO A 4 -9.535 0.304 2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.584 2.814 1.716 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.093 2.376 3.334 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.252 2.392 2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.803 3.041 3.728 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.678 0.566 3.628 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.003 0.885 4.730 1.00 0.00 H new ATOM 50 N LYS A 5 -9.236 0.767 -0.227 1.00 0.00 N ATOM 51 CA LYS A 5 -9.239 0.494 -1.678 1.00 0.00 C ATOM 52 C LYS A 5 -8.446 1.526 -2.522 1.00 0.00 C ATOM 53 O LYS A 5 -8.653 1.654 -3.732 1.00 0.00 O ATOM 54 CB LYS A 5 -10.704 0.368 -2.152 1.00 0.00 C ATOM 55 CG LYS A 5 -11.617 -0.606 -1.378 1.00 0.00 C ATOM 56 CD LYS A 5 -11.162 -2.076 -1.349 1.00 0.00 C ATOM 57 CE LYS A 5 -10.182 -2.365 -0.201 1.00 0.00 C ATOM 58 NZ LYS A 5 -9.862 -3.812 -0.091 1.00 0.00 N ATOM 0 H LYS A 5 -10.096 1.213 0.092 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.708 -0.444 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.157 1.358 -2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.695 0.062 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.704 -0.253 -0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -12.614 -0.563 -1.815 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -12.035 -2.721 -1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.688 -2.325 -2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.262 -1.802 -0.359 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.612 -2.017 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.198 -3.962 0.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.735 -4.348 0.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.428 -4.140 -0.977 1.00 0.00 H new ATOM 72 N ILE A 6 -7.557 2.293 -1.886 1.00 0.00 N ATOM 73 CA ILE A 6 -6.758 3.374 -2.497 1.00 0.00 C ATOM 74 C ILE A 6 -5.567 2.775 -3.267 1.00 0.00 C ATOM 75 O ILE A 6 -4.891 1.870 -2.768 1.00 0.00 O ATOM 76 CB ILE A 6 -6.269 4.370 -1.410 1.00 0.00 C ATOM 77 CG1 ILE A 6 -7.444 4.925 -0.563 1.00 0.00 C ATOM 78 CG2 ILE A 6 -5.481 5.537 -2.041 1.00 0.00 C ATOM 79 CD1 ILE A 6 -7.006 5.707 0.683 1.00 0.00 C ATOM 0 H ILE A 6 -7.362 2.178 -0.891 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.385 3.924 -3.199 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.607 3.813 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.054 5.575 -1.190 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.078 4.094 -0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.151 6.219 -1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.613 5.145 -2.571 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.122 6.072 -2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.887 6.060 1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.422 5.057 1.334 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.398 6.560 0.382 1.00 0.00 H new ATOM 91 N LEU A 7 -5.280 3.312 -4.457 1.00 0.00 N ATOM 92 CA LEU A 7 -4.065 3.014 -5.224 1.00 0.00 C ATOM 93 C LEU A 7 -2.926 3.915 -4.714 1.00 0.00 C ATOM 94 O LEU A 7 -2.681 5.007 -5.230 1.00 0.00 O ATOM 95 CB LEU A 7 -4.366 3.152 -6.732 1.00 0.00 C ATOM 96 CG LEU A 7 -3.202 2.743 -7.662 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.823 1.260 -7.519 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.588 3.026 -9.120 1.00 0.00 C ATOM 0 H LEU A 7 -5.896 3.978 -4.923 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.734 1.986 -5.080 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.237 2.542 -6.972 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.634 4.187 -6.942 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.334 3.333 -7.370 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.000 1.028 -8.195 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.516 1.060 -6.492 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.683 0.639 -7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.767 2.738 -9.776 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.478 2.452 -9.379 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.794 4.089 -9.242 1.00 0.00 H new ATOM 110 N LYS A 8 -2.265 3.460 -3.647 1.00 0.00 N ATOM 111 CA LYS A 8 -1.256 4.201 -2.878 1.00 0.00 C ATOM 112 C LYS A 8 0.141 3.630 -3.180 1.00 0.00 C ATOM 113 O LYS A 8 0.354 2.427 -3.032 1.00 0.00 O ATOM 114 CB LYS A 8 -1.654 4.090 -1.385 1.00 0.00 C ATOM 115 CG LYS A 8 -1.209 5.257 -0.489 1.00 0.00 C ATOM 116 CD LYS A 8 0.298 5.309 -0.216 1.00 0.00 C ATOM 117 CE LYS A 8 0.603 6.435 0.783 1.00 0.00 C ATOM 118 NZ LYS A 8 2.045 6.473 1.140 1.00 0.00 N ATOM 0 H LYS A 8 -2.424 2.523 -3.277 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.216 5.256 -3.150 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.739 4.001 -1.323 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.235 3.167 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.513 6.194 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.736 5.189 0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.639 4.353 0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.841 5.478 -1.146 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.308 7.393 0.354 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.008 6.293 1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.237 7.314 1.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.292 5.618 1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.617 6.514 0.272 1.00 0.00 H new ATOM 132 N LYS A 9 1.093 4.448 -3.643 1.00 0.00 N ATOM 133 CA LYS A 9 2.442 3.975 -4.008 1.00 0.00 C ATOM 134 C LYS A 9 3.281 3.610 -2.767 1.00 0.00 C ATOM 135 O LYS A 9 3.021 4.080 -1.656 1.00 0.00 O ATOM 136 CB LYS A 9 3.145 5.044 -4.863 1.00 0.00 C ATOM 137 CG LYS A 9 4.235 4.482 -5.792 1.00 0.00 C ATOM 138 CD LYS A 9 4.825 5.587 -6.676 1.00 0.00 C ATOM 139 CE LYS A 9 5.894 4.998 -7.608 1.00 0.00 C ATOM 140 NZ LYS A 9 6.503 6.040 -8.475 1.00 0.00 N ATOM 0 H LYS A 9 0.956 5.450 -3.776 1.00 0.00 H new ATOM 0 HA LYS A 9 2.340 3.060 -4.592 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.399 5.561 -5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.592 5.787 -4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.026 4.026 -5.197 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.814 3.696 -6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.035 6.054 -7.264 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.263 6.367 -6.054 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.672 4.520 -7.013 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.447 4.223 -8.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.220 5.604 -9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.765 6.479 -9.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.952 6.767 -7.882 1.00 0.00 H new ATOM 154 N CYS A 10 4.315 2.795 -2.964 1.00 0.00 N ATOM 155 CA CYS A 10 5.175 2.263 -1.891 1.00 0.00 C ATOM 156 C CYS A 10 6.530 1.707 -2.360 1.00 0.00 C ATOM 157 O CYS A 10 6.704 1.317 -3.517 1.00 0.00 O ATOM 158 CB CYS A 10 4.404 1.175 -1.116 1.00 0.00 C ATOM 159 SG CYS A 10 3.914 -0.281 -2.082 1.00 0.00 S ATOM 0 H CYS A 10 4.591 2.475 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 10 5.418 3.113 -1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.021 0.843 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.507 1.625 -0.690 1.00 0.00 H new ATOM 164 N ARG A 11 7.475 1.646 -1.413 1.00 0.00 N ATOM 165 CA ARG A 11 8.765 0.947 -1.515 1.00 0.00 C ATOM 166 C ARG A 11 8.808 -0.259 -0.554 1.00 0.00 C ATOM 167 O ARG A 11 9.521 -1.228 -0.829 1.00 0.00 O ATOM 168 CB ARG A 11 9.898 1.956 -1.235 1.00 0.00 C ATOM 169 CG ARG A 11 11.320 1.365 -1.238 1.00 0.00 C ATOM 170 CD ARG A 11 11.698 0.665 -2.554 1.00 0.00 C ATOM 171 NE ARG A 11 13.012 0.004 -2.450 1.00 0.00 N ATOM 172 CZ ARG A 11 13.260 -1.203 -1.947 1.00 0.00 C ATOM 173 NH1 ARG A 11 12.319 -1.965 -1.426 1.00 0.00 N ATOM 174 NH2 ARG A 11 14.492 -1.666 -1.960 1.00 0.00 N ATOM 0 H ARG A 11 7.356 2.105 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 11 8.897 0.547 -2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.850 2.748 -1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.717 2.421 -0.266 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.036 2.164 -1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.409 0.651 -0.419 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.937 -0.072 -2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.718 1.394 -3.364 1.00 0.00 H new ATOM 0 HE ARG A 11 13.815 0.527 -2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.354 -1.636 -1.397 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.556 -2.884 -1.052 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.245 -1.101 -2.353 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.694 -2.590 -1.577 1.00 0.00 H new ATOM 188 N ARG A 12 8.042 -0.209 0.547 1.00 0.00 N ATOM 189 CA ARG A 12 7.841 -1.284 1.535 1.00 0.00 C ATOM 190 C ARG A 12 6.552 -1.068 2.343 1.00 0.00 C ATOM 191 O ARG A 12 5.869 -0.060 2.177 1.00 0.00 O ATOM 192 CB ARG A 12 9.089 -1.464 2.439 1.00 0.00 C ATOM 193 CG ARG A 12 9.389 -0.302 3.409 1.00 0.00 C ATOM 194 CD ARG A 12 10.139 0.880 2.772 1.00 0.00 C ATOM 195 NE ARG A 12 9.501 2.169 3.092 1.00 0.00 N ATOM 196 CZ ARG A 12 9.761 2.963 4.125 1.00 0.00 C ATOM 197 NH1 ARG A 12 10.658 2.662 5.041 1.00 0.00 N ATOM 198 NH2 ARG A 12 9.096 4.088 4.248 1.00 0.00 N ATOM 0 H ARG A 12 7.515 0.631 0.787 1.00 0.00 H new ATOM 0 HA ARG A 12 7.715 -2.220 0.991 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.963 -2.376 3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.959 -1.612 1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.449 0.061 3.823 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.978 -0.684 4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.171 0.888 3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.172 0.749 1.690 1.00 0.00 H new ATOM 0 HE ARG A 12 8.778 2.488 2.447 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.184 1.791 4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.827 3.300 5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.391 4.342 3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.284 4.708 5.036 1.00 0.00 H new ATOM 212 N ASP A 13 6.209 -2.016 3.217 1.00 0.00 N ATOM 213 CA ASP A 13 4.923 -2.045 3.939 1.00 0.00 C ATOM 214 C ASP A 13 4.701 -0.812 4.837 1.00 0.00 C ATOM 215 O ASP A 13 3.566 -0.402 5.062 1.00 0.00 O ATOM 216 CB ASP A 13 4.841 -3.318 4.798 1.00 0.00 C ATOM 217 CG ASP A 13 5.070 -4.610 4.002 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.464 -4.757 2.917 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.863 -5.466 4.465 1.00 0.00 O ATOM 0 H ASP A 13 6.820 -2.798 3.451 1.00 0.00 H new ATOM 0 HA ASP A 13 4.139 -2.035 3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.581 -3.256 5.596 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.862 -3.363 5.274 1.00 0.00 H new ATOM 224 N SER A 14 5.785 -0.192 5.311 1.00 0.00 N ATOM 225 CA SER A 14 5.773 1.038 6.118 1.00 0.00 C ATOM 226 C SER A 14 5.189 2.264 5.381 1.00 0.00 C ATOM 227 O SER A 14 4.805 3.242 6.028 1.00 0.00 O ATOM 228 CB SER A 14 7.209 1.367 6.561 1.00 0.00 C ATOM 229 OG SER A 14 7.882 0.246 7.126 1.00 0.00 O ATOM 0 H SER A 14 6.728 -0.541 5.140 1.00 0.00 H new ATOM 0 HA SER A 14 5.122 0.840 6.970 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.775 1.730 5.703 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.183 2.176 7.291 1.00 0.00 H new ATOM 0 HG SER A 14 8.789 0.507 7.389 1.00 0.00 H new ATOM 235 N ASP A 15 5.101 2.230 4.044 1.00 0.00 N ATOM 236 CA ASP A 15 4.472 3.280 3.226 1.00 0.00 C ATOM 237 C ASP A 15 2.947 3.094 3.080 1.00 0.00 C ATOM 238 O ASP A 15 2.258 4.008 2.622 1.00 0.00 O ATOM 239 CB ASP A 15 5.096 3.276 1.823 1.00 0.00 C ATOM 240 CG ASP A 15 6.614 3.471 1.814 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.099 4.510 2.319 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.323 2.587 1.276 1.00 0.00 O ATOM 0 H ASP A 15 5.471 1.458 3.489 1.00 0.00 H new ATOM 0 HA ASP A 15 4.647 4.226 3.738 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.859 2.331 1.334 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.635 4.066 1.230 1.00 0.00 H new ATOM 247 N CYS A 16 2.417 1.916 3.426 1.00 0.00 N ATOM 248 CA CYS A 16 1.037 1.509 3.143 1.00 0.00 C ATOM 249 C CYS A 16 0.037 1.803 4.283 1.00 0.00 C ATOM 250 O CYS A 16 0.384 1.654 5.462 1.00 0.00 O ATOM 251 CB CYS A 16 1.047 0.038 2.714 1.00 0.00 C ATOM 252 SG CYS A 16 1.866 -0.242 1.124 1.00 0.00 S ATOM 0 H CYS A 16 2.949 1.202 3.923 1.00 0.00 H new ATOM 0 HA CYS A 16 0.661 2.126 2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.547 -0.553 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.020 -0.322 2.654 1.00 0.00 H new ATOM 257 N PRO A 17 -1.201 2.230 3.940 1.00 0.00 N ATOM 258 CA PRO A 17 -2.170 2.745 4.903 1.00 0.00 C ATOM 259 C PRO A 17 -2.956 1.621 5.589 1.00 0.00 C ATOM 260 O PRO A 17 -3.252 0.592 4.982 1.00 0.00 O ATOM 261 CB PRO A 17 -3.074 3.656 4.071 1.00 0.00 C ATOM 262 CG PRO A 17 -3.146 2.939 2.726 1.00 0.00 C ATOM 263 CD PRO A 17 -1.715 2.427 2.581 1.00 0.00 C ATOM 0 HA PRO A 17 -1.692 3.278 5.725 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.060 3.766 4.522 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.655 4.657 3.972 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.874 2.128 2.731 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.425 3.613 1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.693 1.493 2.019 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.101 3.143 2.034 1.00 0.00 H new ATOM 271 N GLY A 18 -3.314 1.820 6.862 1.00 0.00 N ATOM 272 CA GLY A 18 -4.104 0.855 7.635 1.00 0.00 C ATOM 273 C GLY A 18 -3.389 -0.494 7.766 1.00 0.00 C ATOM 274 O GLY A 18 -2.269 -0.562 8.276 1.00 0.00 O ATOM 0 H GLY A 18 -3.063 2.658 7.387 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.301 1.259 8.628 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.071 0.708 7.153 1.00 0.00 H new ATOM 278 N ALA A 19 -4.043 -1.562 7.297 1.00 0.00 N ATOM 279 CA ALA A 19 -3.502 -2.929 7.263 1.00 0.00 C ATOM 280 C ALA A 19 -2.887 -3.327 5.898 1.00 0.00 C ATOM 281 O ALA A 19 -2.552 -4.498 5.698 1.00 0.00 O ATOM 282 CB ALA A 19 -4.619 -3.892 7.695 1.00 0.00 C ATOM 0 H ALA A 19 -4.989 -1.500 6.920 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.663 -2.984 7.957 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.244 -4.915 7.679 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.945 -3.641 8.704 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.461 -3.803 7.009 1.00 0.00 H new ATOM 288 N CYS A 20 -2.757 -2.396 4.942 1.00 0.00 N ATOM 289 CA CYS A 20 -2.168 -2.674 3.621 1.00 0.00 C ATOM 290 C CYS A 20 -0.687 -3.098 3.698 1.00 0.00 C ATOM 291 O CYS A 20 0.066 -2.645 4.563 1.00 0.00 O ATOM 292 CB CYS A 20 -2.298 -1.447 2.707 1.00 0.00 C ATOM 293 SG CYS A 20 -3.953 -0.955 2.150 1.00 0.00 S ATOM 0 H CYS A 20 -3.057 -1.428 5.061 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.728 -3.513 3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.857 -0.597 3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.690 -1.628 1.821 1.00 0.00 H new ATOM 298 N ILE A 21 -0.258 -3.910 2.730 1.00 0.00 N ATOM 299 CA ILE A 21 1.138 -4.317 2.479 1.00 0.00 C ATOM 300 C ILE A 21 1.577 -3.866 1.079 1.00 0.00 C ATOM 301 O ILE A 21 0.744 -3.699 0.189 1.00 0.00 O ATOM 302 CB ILE A 21 1.306 -5.847 2.653 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.321 -6.667 1.787 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.185 -6.210 4.145 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.672 -8.157 1.697 1.00 0.00 C ATOM 0 H ILE A 21 -0.905 -4.327 2.061 1.00 0.00 H new ATOM 0 HA ILE A 21 1.781 -3.830 3.212 1.00 0.00 H new ATOM 0 HB ILE A 21 2.300 -6.115 2.295 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.683 -6.564 2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.299 -6.247 0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.303 -7.287 4.268 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.961 -5.693 4.709 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.205 -5.908 4.515 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.063 -8.667 1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.663 -8.271 1.257 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.666 -8.593 2.696 1.00 0.00 H new ATOM 317 N CYS A 22 2.874 -3.672 0.853 1.00 0.00 N ATOM 318 CA CYS A 22 3.401 -3.268 -0.456 1.00 0.00 C ATOM 319 C CYS A 22 3.485 -4.472 -1.407 1.00 0.00 C ATOM 320 O CYS A 22 3.957 -5.546 -1.017 1.00 0.00 O ATOM 321 CB CYS A 22 4.760 -2.578 -0.270 1.00 0.00 C ATOM 322 SG CYS A 22 5.357 -1.680 -1.731 1.00 0.00 S ATOM 0 H CYS A 22 3.592 -3.789 1.568 1.00 0.00 H new ATOM 0 HA CYS A 22 2.720 -2.553 -0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.688 -1.881 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.500 -3.330 0.006 1.00 0.00 H new ATOM 327 N ARG A 23 2.997 -4.319 -2.644 1.00 0.00 N ATOM 328 CA ARG A 23 3.005 -5.365 -3.683 1.00 0.00 C ATOM 329 C ARG A 23 4.074 -5.095 -4.758 1.00 0.00 C ATOM 330 O ARG A 23 4.629 -3.998 -4.842 1.00 0.00 O ATOM 331 CB ARG A 23 1.599 -5.523 -4.298 1.00 0.00 C ATOM 332 CG ARG A 23 0.436 -5.636 -3.289 1.00 0.00 C ATOM 333 CD ARG A 23 0.633 -6.620 -2.125 1.00 0.00 C ATOM 334 NE ARG A 23 0.933 -7.990 -2.582 1.00 0.00 N ATOM 335 CZ ARG A 23 1.959 -8.760 -2.227 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.949 -8.336 -1.466 1.00 0.00 N ATOM 337 NH2 ARG A 23 2.004 -10.004 -2.652 1.00 0.00 N ATOM 0 H ARG A 23 2.575 -3.446 -2.961 1.00 0.00 H new ATOM 0 HA ARG A 23 3.274 -6.309 -3.210 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.409 -4.670 -4.949 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.596 -6.412 -4.929 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.249 -4.647 -2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.462 -5.927 -3.834 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.446 -6.267 -1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.268 -6.635 -1.511 1.00 0.00 H new ATOM 0 HE ARG A 23 0.276 -8.395 -3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.952 -7.376 -1.120 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.712 -8.968 -1.223 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.259 -10.367 -3.246 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.784 -10.605 -2.388 1.00 0.00 H new ATOM 351 N GLY A 24 4.357 -6.098 -5.599 1.00 0.00 N ATOM 352 CA GLY A 24 5.481 -6.098 -6.559 1.00 0.00 C ATOM 353 C GLY A 24 5.373 -5.078 -7.700 1.00 0.00 C ATOM 354 O GLY A 24 6.382 -4.756 -8.326 1.00 0.00 O ATOM 0 H GLY A 24 3.802 -6.953 -5.636 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.404 -5.908 -6.011 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.566 -7.095 -6.992 1.00 0.00 H new ATOM 358 N ASN A 25 4.178 -4.530 -7.941 1.00 0.00 N ATOM 359 CA ASN A 25 3.942 -3.414 -8.869 1.00 0.00 C ATOM 360 C ASN A 25 4.359 -2.028 -8.315 1.00 0.00 C ATOM 361 O ASN A 25 4.312 -1.037 -9.050 1.00 0.00 O ATOM 362 CB ASN A 25 2.463 -3.424 -9.303 1.00 0.00 C ATOM 363 CG ASN A 25 1.466 -3.061 -8.201 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.780 -3.022 -7.018 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.224 -2.789 -8.562 1.00 0.00 N ATOM 0 H ASN A 25 3.325 -4.857 -7.486 1.00 0.00 H new ATOM 0 HA ASN A 25 4.589 -3.571 -9.732 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.338 -2.726 -10.131 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.218 -4.416 -9.683 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.471 -2.547 -7.856 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.039 -2.821 -9.547 1.00 0.00 H new ATOM 372 N GLY A 26 4.749 -1.937 -7.032 1.00 0.00 N ATOM 373 CA GLY A 26 5.132 -0.690 -6.352 1.00 0.00 C ATOM 374 C GLY A 26 3.965 0.044 -5.685 1.00 0.00 C ATOM 375 O GLY A 26 4.104 1.219 -5.353 1.00 0.00 O ATOM 0 H GLY A 26 4.808 -2.753 -6.423 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.884 -0.917 -5.596 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.600 -0.023 -7.076 1.00 0.00 H new ATOM 379 N TYR A 27 2.818 -0.618 -5.500 1.00 0.00 N ATOM 380 CA TYR A 27 1.622 -0.066 -4.848 1.00 0.00 C ATOM 381 C TYR A 27 1.057 -0.994 -3.757 1.00 0.00 C ATOM 382 O TYR A 27 1.314 -2.198 -3.724 1.00 0.00 O ATOM 383 CB TYR A 27 0.553 0.271 -5.903 1.00 0.00 C ATOM 384 CG TYR A 27 0.848 1.517 -6.714 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.798 1.492 -7.753 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.184 2.716 -6.407 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.113 2.670 -8.455 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.488 3.899 -7.105 1.00 0.00 C ATOM 389 CZ TYR A 27 1.456 3.880 -8.134 1.00 0.00 C ATOM 390 OH TYR A 27 1.754 5.025 -8.807 1.00 0.00 O ATOM 0 H TYR A 27 2.691 -1.582 -5.809 1.00 0.00 H new ATOM 0 HA TYR A 27 1.921 0.851 -4.340 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.451 -0.575 -6.583 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.407 0.396 -5.403 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.287 0.565 -8.012 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.565 2.730 -5.629 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.856 2.650 -9.238 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.018 4.820 -6.855 1.00 0.00 H new ATOM 0 HH TYR A 27 1.209 5.761 -8.458 1.00 0.00 H new ATOM 400 N CYS A 28 0.302 -0.411 -2.827 1.00 0.00 N ATOM 401 CA CYS A 28 -0.259 -1.081 -1.650 1.00 0.00 C ATOM 402 C CYS A 28 -1.480 -1.956 -1.989 1.00 0.00 C ATOM 403 O CYS A 28 -2.328 -1.573 -2.801 1.00 0.00 O ATOM 404 CB CYS A 28 -0.616 0.001 -0.624 1.00 0.00 C ATOM 405 SG CYS A 28 0.818 0.985 -0.121 1.00 0.00 S ATOM 0 H CYS A 28 0.054 0.577 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 28 0.483 -1.767 -1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.374 0.660 -1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.056 -0.469 0.256 1.00 0.00 H new ATOM 410 N GLY A 29 -1.581 -3.118 -1.336 1.00 0.00 N ATOM 411 CA GLY A 29 -2.699 -4.065 -1.442 1.00 0.00 C ATOM 412 C GLY A 29 -2.886 -4.925 -0.192 1.00 0.00 C ATOM 413 O GLY A 29 -2.285 -4.681 0.852 1.00 0.00 O ATOM 0 H GLY A 29 -0.857 -3.439 -0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.618 -3.511 -1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.534 -4.716 -2.301 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.729 -5.943 -0.275 1.00 0.00 N TER 420 NH2 A 30