USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 210 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0147 X(o=-0.015,f=-0.022) USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= 1.18 (180deg=1.1) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.814 K(o=0.81,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.920 -12.838 2.422 1.00 0.00 N ATOM 2 CA SER A 1 -7.739 -11.690 1.987 1.00 0.00 C ATOM 3 C SER A 1 -7.045 -10.957 0.846 1.00 0.00 C ATOM 4 O SER A 1 -5.863 -10.613 0.941 1.00 0.00 O ATOM 5 CB SER A 1 -7.975 -10.738 3.168 1.00 0.00 C ATOM 6 OG SER A 1 -8.789 -9.634 2.796 1.00 0.00 O ATOM 0 H1 SER A 1 -7.401 -13.332 3.201 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.789 -13.493 1.625 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.992 -12.499 2.748 1.00 0.00 H new ATOM 0 HA SER A 1 -8.703 -12.054 1.632 1.00 0.00 H new ATOM 0 HB2 SER A 1 -8.450 -11.282 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.017 -10.375 3.541 1.00 0.00 H new ATOM 0 HG SER A 1 -8.921 -9.049 3.571 1.00 0.00 H new ATOM 14 N GLU A 2 -7.773 -10.728 -0.237 1.00 0.00 N ATOM 15 CA GLU A 2 -7.222 -10.035 -1.390 1.00 0.00 C ATOM 16 C GLU A 2 -7.212 -8.532 -1.148 1.00 0.00 C ATOM 17 O GLU A 2 -8.143 -7.998 -0.546 1.00 0.00 O ATOM 18 CB GLU A 2 -8.029 -10.363 -2.651 1.00 0.00 C ATOM 19 CG GLU A 2 -7.541 -9.640 -3.902 1.00 0.00 C ATOM 20 CD GLU A 2 -6.124 -10.017 -4.292 1.00 0.00 C ATOM 21 OE1 GLU A 2 -5.171 -9.557 -3.626 1.00 0.00 O ATOM 22 OE2 GLU A 2 -5.953 -10.767 -5.276 1.00 0.00 O ATOM 0 H GLU A 2 -8.747 -11.012 -0.341 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.196 -10.373 -1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.990 -11.438 -2.826 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.074 -10.106 -2.479 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -8.212 -9.867 -4.731 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.592 -8.564 -3.736 1.00 0.00 H new ATOM 29 N CYS A 3 -6.149 -7.885 -1.628 1.00 0.00 N ATOM 30 CA CYS A 3 -5.916 -6.439 -1.504 1.00 0.00 C ATOM 31 C CYS A 3 -5.912 -5.948 -0.052 1.00 0.00 C ATOM 32 O CYS A 3 -6.541 -6.522 0.839 1.00 0.00 O ATOM 33 CB CYS A 3 -6.901 -5.621 -2.364 1.00 0.00 C ATOM 34 SG CYS A 3 -8.621 -5.499 -1.756 1.00 0.00 S ATOM 0 H CYS A 3 -5.401 -8.364 -2.130 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.911 -6.271 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.504 -4.611 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.924 -6.058 -3.363 1.00 0.00 H new ATOM 39 N VAL A 4 -5.153 -4.893 0.186 1.00 0.00 N ATOM 40 CA VAL A 4 -5.077 -4.282 1.500 1.00 0.00 C ATOM 41 C VAL A 4 -6.098 -3.161 1.605 1.00 0.00 C ATOM 42 O VAL A 4 -6.213 -2.326 0.707 1.00 0.00 O ATOM 43 CB VAL A 4 -3.673 -3.716 1.774 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.552 -3.246 3.212 1.00 0.00 C ATOM 45 CG2 VAL A 4 -2.606 -4.745 1.465 1.00 0.00 C ATOM 0 H VAL A 4 -4.576 -4.439 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.289 -5.053 2.241 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.524 -2.859 1.117 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.551 -2.850 3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.288 -2.465 3.403 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.730 -4.085 3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.622 -4.321 1.667 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.757 -5.625 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.669 -5.031 0.415 1.00 0.00 H new ATOM 55 N GLU A 5 -6.831 -3.147 2.706 1.00 0.00 N ATOM 56 CA GLU A 5 -7.916 -2.196 2.901 1.00 0.00 C ATOM 57 C GLU A 5 -7.376 -0.780 3.054 1.00 0.00 C ATOM 58 O GLU A 5 -6.186 -0.582 3.306 1.00 0.00 O ATOM 59 CB GLU A 5 -8.723 -2.585 4.140 1.00 0.00 C ATOM 60 CG GLU A 5 -7.942 -2.456 5.433 1.00 0.00 C ATOM 61 CD GLU A 5 -8.630 -3.132 6.592 1.00 0.00 C ATOM 62 OE1 GLU A 5 -8.432 -4.353 6.772 1.00 0.00 O ATOM 63 OE2 GLU A 5 -9.369 -2.451 7.326 1.00 0.00 O ATOM 0 H GLU A 5 -6.693 -3.790 3.486 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.562 -2.221 2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.612 -1.957 4.197 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.066 -3.614 4.033 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.951 -2.889 5.300 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.800 -1.400 5.664 1.00 0.00 H new ATOM 70 N ASN A 6 -8.261 0.199 2.906 1.00 0.00 N ATOM 71 CA ASN A 6 -7.871 1.599 2.988 1.00 0.00 C ATOM 72 C ASN A 6 -7.313 1.911 4.369 1.00 0.00 C ATOM 73 O ASN A 6 -7.874 1.499 5.388 1.00 0.00 O ATOM 74 CB ASN A 6 -9.057 2.516 2.655 1.00 0.00 C ATOM 75 CG ASN A 6 -10.159 2.477 3.700 1.00 0.00 C ATOM 76 OD1 ASN A 6 -11.036 1.613 3.658 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.140 3.425 4.623 1.00 0.00 N ATOM 0 H ASN A 6 -9.254 0.048 2.728 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.089 1.784 2.252 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.698 3.540 2.554 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.471 2.226 1.689 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.870 3.458 5.335 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.395 4.122 4.623 1.00 0.00 H new ATOM 84 N GLY A 7 -6.187 2.607 4.391 1.00 0.00 N ATOM 85 CA GLY A 7 -5.525 2.914 5.641 1.00 0.00 C ATOM 86 C GLY A 7 -4.595 1.801 6.080 1.00 0.00 C ATOM 87 O GLY A 7 -4.016 1.855 7.168 1.00 0.00 O ATOM 0 H GLY A 7 -5.717 2.967 3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.958 3.839 5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.273 3.087 6.414 1.00 0.00 H new ATOM 91 N GLY A 8 -4.463 0.787 5.236 1.00 0.00 N ATOM 92 CA GLY A 8 -3.552 -0.300 5.512 1.00 0.00 C ATOM 93 C GLY A 8 -2.163 -0.022 4.982 1.00 0.00 C ATOM 94 O GLY A 8 -1.997 0.738 4.028 1.00 0.00 O ATOM 0 H GLY A 8 -4.976 0.700 4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.503 -0.468 6.588 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.935 -1.217 5.064 1.00 0.00 H new ATOM 98 N PHE A 9 -1.165 -0.630 5.603 1.00 0.00 N ATOM 99 CA PHE A 9 0.215 -0.436 5.197 1.00 0.00 C ATOM 100 C PHE A 9 0.594 -1.407 4.087 1.00 0.00 C ATOM 101 O PHE A 9 0.506 -2.626 4.256 1.00 0.00 O ATOM 102 CB PHE A 9 1.148 -0.627 6.397 1.00 0.00 C ATOM 103 CG PHE A 9 2.608 -0.465 6.067 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.189 0.792 6.030 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.401 -1.571 5.800 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.530 0.944 5.732 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.742 -1.424 5.501 1.00 0.00 C ATOM 108 CZ PHE A 9 5.306 -0.165 5.467 1.00 0.00 C ATOM 0 H PHE A 9 -1.287 -1.264 6.393 1.00 0.00 H new ATOM 0 HA PHE A 9 0.320 0.581 4.818 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.879 0.091 7.172 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.988 -1.621 6.814 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.587 1.664 6.237 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.965 -2.559 5.826 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.970 1.930 5.707 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.348 -2.294 5.294 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.354 -0.048 5.233 1.00 0.00 H new ATOM 118 N CYS A 10 1.017 -0.868 2.959 1.00 0.00 N ATOM 119 CA CYS A 10 1.525 -1.688 1.876 1.00 0.00 C ATOM 120 C CYS A 10 3.028 -1.495 1.758 1.00 0.00 C ATOM 121 O CYS A 10 3.514 -0.367 1.704 1.00 0.00 O ATOM 122 CB CYS A 10 0.831 -1.352 0.552 1.00 0.00 C ATOM 123 SG CYS A 10 0.706 0.436 0.195 1.00 0.00 S ATOM 0 H CYS A 10 1.019 0.134 2.769 1.00 0.00 H new ATOM 0 HA CYS A 10 1.312 -2.733 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.373 -1.835 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.172 -1.778 0.564 1.00 0.00 H new ATOM 128 N PRO A 11 3.788 -2.597 1.773 1.00 0.00 N ATOM 129 CA PRO A 11 5.243 -2.549 1.640 1.00 0.00 C ATOM 130 C PRO A 11 5.662 -2.067 0.258 1.00 0.00 C ATOM 131 O PRO A 11 4.836 -1.988 -0.649 1.00 0.00 O ATOM 132 CB PRO A 11 5.676 -3.999 1.870 1.00 0.00 C ATOM 133 CG PRO A 11 4.476 -4.807 1.513 1.00 0.00 C ATOM 134 CD PRO A 11 3.293 -3.974 1.923 1.00 0.00 C ATOM 0 HA PRO A 11 5.702 -1.852 2.340 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.531 -4.262 1.247 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.973 -4.165 2.906 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.452 -5.023 0.445 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.480 -5.765 2.032 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.427 -4.163 1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.988 -4.184 2.948 1.00 0.00 H new ATOM 142 N ASP A 12 6.945 -1.754 0.127 1.00 0.00 N ATOM 143 CA ASP A 12 7.520 -1.185 -1.093 1.00 0.00 C ATOM 144 C ASP A 12 6.993 -1.848 -2.363 1.00 0.00 C ATOM 145 O ASP A 12 7.362 -2.980 -2.682 1.00 0.00 O ATOM 146 CB ASP A 12 9.039 -1.308 -1.042 1.00 0.00 C ATOM 147 CG ASP A 12 9.661 -0.324 -0.081 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.728 -0.625 1.127 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.083 0.763 -0.527 1.00 0.00 O ATOM 0 H ASP A 12 7.627 -1.889 0.873 1.00 0.00 H new ATOM 0 HA ASP A 12 7.221 -0.138 -1.133 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.310 -2.322 -0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.448 -1.147 -2.039 1.00 0.00 H new ATOM 154 N PRO A 13 6.131 -1.133 -3.113 1.00 0.00 N ATOM 155 CA PRO A 13 5.532 -1.642 -4.355 1.00 0.00 C ATOM 156 C PRO A 13 6.580 -2.038 -5.383 1.00 0.00 C ATOM 157 O PRO A 13 6.337 -2.886 -6.242 1.00 0.00 O ATOM 158 CB PRO A 13 4.706 -0.463 -4.873 1.00 0.00 C ATOM 159 CG PRO A 13 4.438 0.369 -3.673 1.00 0.00 C ATOM 160 CD PRO A 13 5.651 0.225 -2.798 1.00 0.00 C ATOM 0 HA PRO A 13 4.946 -2.543 -4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.252 0.100 -5.631 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.779 -0.802 -5.334 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.275 1.411 -3.948 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.540 0.032 -3.156 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.403 0.981 -3.024 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.401 0.329 -1.742 1.00 0.00 H new ATOM 168 N GLU A 14 7.741 -1.414 -5.295 1.00 0.00 N ATOM 169 CA GLU A 14 8.858 -1.757 -6.160 1.00 0.00 C ATOM 170 C GLU A 14 9.213 -3.237 -6.024 1.00 0.00 C ATOM 171 O GLU A 14 9.463 -3.914 -7.019 1.00 0.00 O ATOM 172 CB GLU A 14 10.083 -0.890 -5.845 1.00 0.00 C ATOM 173 CG GLU A 14 10.541 -0.964 -4.399 1.00 0.00 C ATOM 174 CD GLU A 14 11.919 -0.381 -4.188 1.00 0.00 C ATOM 175 OE1 GLU A 14 12.907 -1.120 -4.360 1.00 0.00 O ATOM 176 OE2 GLU A 14 12.020 0.814 -3.836 1.00 0.00 O ATOM 0 H GLU A 14 7.936 -0.664 -4.631 1.00 0.00 H new ATOM 0 HA GLU A 14 8.554 -1.564 -7.189 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.906 -1.195 -6.491 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.853 0.147 -6.089 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.827 -0.433 -3.769 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.539 -2.005 -4.075 1.00 0.00 H new ATOM 183 N LYS A 15 9.228 -3.734 -4.791 1.00 0.00 N ATOM 184 CA LYS A 15 9.610 -5.116 -4.531 1.00 0.00 C ATOM 185 C LYS A 15 8.391 -6.027 -4.359 1.00 0.00 C ATOM 186 O LYS A 15 8.326 -7.098 -4.956 1.00 0.00 O ATOM 187 CB LYS A 15 10.514 -5.198 -3.294 1.00 0.00 C ATOM 188 CG LYS A 15 11.893 -4.560 -3.484 1.00 0.00 C ATOM 189 CD LYS A 15 12.722 -5.314 -4.511 1.00 0.00 C ATOM 190 CE LYS A 15 14.084 -4.663 -4.737 1.00 0.00 C ATOM 191 NZ LYS A 15 13.972 -3.319 -5.366 1.00 0.00 N ATOM 0 H LYS A 15 8.980 -3.200 -3.958 1.00 0.00 H new ATOM 0 HA LYS A 15 10.162 -5.469 -5.402 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.012 -4.711 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.644 -6.245 -3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.775 -3.524 -3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.421 -4.543 -2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.863 -6.343 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.179 -5.356 -5.455 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.603 -4.573 -3.783 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.692 -5.309 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.920 -2.976 -5.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.384 -3.384 -6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.535 -2.657 -4.694 1.00 0.00 H new ATOM 205 N MET A 16 7.416 -5.590 -3.569 1.00 0.00 N ATOM 206 CA MET A 16 6.274 -6.441 -3.232 1.00 0.00 C ATOM 207 C MET A 16 5.096 -6.214 -4.172 1.00 0.00 C ATOM 208 O MET A 16 4.086 -6.920 -4.095 1.00 0.00 O ATOM 209 CB MET A 16 5.822 -6.206 -1.784 1.00 0.00 C ATOM 210 CG MET A 16 6.865 -6.566 -0.734 1.00 0.00 C ATOM 211 SD MET A 16 8.191 -5.348 -0.613 1.00 0.00 S ATOM 212 CE MET A 16 9.165 -6.041 0.720 1.00 0.00 C ATOM 0 H MET A 16 7.390 -4.660 -3.152 1.00 0.00 H new ATOM 0 HA MET A 16 6.609 -7.472 -3.344 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.552 -5.156 -1.666 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.920 -6.790 -1.598 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.378 -6.663 0.236 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.293 -7.539 -0.974 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.024 -5.399 0.914 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.553 -6.110 1.620 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.511 -7.036 0.439 1.00 0.00 H new ATOM 222 N GLY A 17 5.225 -5.239 -5.057 1.00 0.00 N ATOM 223 CA GLY A 17 4.143 -4.911 -5.962 1.00 0.00 C ATOM 224 C GLY A 17 3.159 -3.938 -5.344 1.00 0.00 C ATOM 225 O GLY A 17 3.067 -3.833 -4.122 1.00 0.00 O ATOM 0 H GLY A 17 6.062 -4.667 -5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.553 -4.480 -6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.620 -5.824 -6.247 1.00 0.00 H new ATOM 229 N ASP A 18 2.450 -3.201 -6.184 1.00 0.00 N ATOM 230 CA ASP A 18 1.403 -2.300 -5.716 1.00 0.00 C ATOM 231 C ASP A 18 0.159 -3.108 -5.396 1.00 0.00 C ATOM 232 O ASP A 18 -0.614 -3.451 -6.293 1.00 0.00 O ATOM 233 CB ASP A 18 1.082 -1.244 -6.783 1.00 0.00 C ATOM 234 CG ASP A 18 0.039 -0.230 -6.339 1.00 0.00 C ATOM 235 OD1 ASP A 18 -1.170 -0.534 -6.401 1.00 0.00 O ATOM 236 OD2 ASP A 18 0.423 0.890 -5.948 1.00 0.00 O ATOM 0 H ASP A 18 2.579 -3.207 -7.196 1.00 0.00 H new ATOM 0 HA ASP A 18 1.749 -1.785 -4.820 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.999 -0.718 -7.049 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.729 -1.745 -7.684 1.00 0.00 H new ATOM 241 N TRP A 19 -0.022 -3.448 -4.131 1.00 0.00 N ATOM 242 CA TRP A 19 -1.171 -4.232 -3.738 1.00 0.00 C ATOM 243 C TRP A 19 -1.947 -3.536 -2.628 1.00 0.00 C ATOM 244 O TRP A 19 -1.487 -3.395 -1.498 1.00 0.00 O ATOM 245 CB TRP A 19 -0.754 -5.656 -3.329 1.00 0.00 C ATOM 246 CG TRP A 19 0.099 -5.752 -2.094 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.299 -5.141 -1.863 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.181 -6.536 -0.927 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.763 -5.471 -0.620 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.879 -6.332 -0.026 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.228 -7.388 -0.555 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.920 -6.944 1.224 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.182 -7.994 0.684 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.114 -7.769 1.559 1.00 0.00 C ATOM 0 H TRP A 19 0.607 -3.195 -3.369 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.834 -4.320 -4.599 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.655 -6.249 -3.174 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.213 -6.110 -4.159 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.807 -4.492 -2.561 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.629 -5.130 -0.202 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.056 -7.568 -1.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.741 -6.772 1.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -1.984 -8.653 0.983 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.108 -8.259 2.521 1.00 0.00 H new ATOM 265 N CYS A 20 -3.137 -3.110 -2.991 1.00 0.00 N ATOM 266 CA CYS A 20 -4.073 -2.464 -2.097 1.00 0.00 C ATOM 267 C CYS A 20 -5.450 -2.607 -2.699 1.00 0.00 C ATOM 268 O CYS A 20 -5.573 -2.993 -3.861 1.00 0.00 O ATOM 269 CB CYS A 20 -3.756 -0.974 -1.967 1.00 0.00 C ATOM 270 SG CYS A 20 -2.263 -0.579 -1.000 1.00 0.00 S ATOM 0 H CYS A 20 -3.490 -3.206 -3.943 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.012 -2.923 -1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.643 -0.554 -2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.610 -0.476 -1.507 1.00 0.00 H new ATOM 275 N CYS A 21 -6.485 -2.326 -1.941 1.00 0.00 N ATOM 276 CA CYS A 21 -7.769 -2.141 -2.553 1.00 0.00 C ATOM 277 C CYS A 21 -7.805 -0.695 -3.004 1.00 0.00 C ATOM 278 O CYS A 21 -7.944 0.220 -2.193 1.00 0.00 O ATOM 279 CB CYS A 21 -8.896 -2.438 -1.564 1.00 0.00 C ATOM 280 SG CYS A 21 -8.604 -3.898 -0.501 1.00 0.00 S ATOM 0 H CYS A 21 -6.461 -2.224 -0.926 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.914 -2.823 -3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.045 -1.565 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.821 -2.588 -2.121 1.00 0.00 H new ATOM 285 N GLY A 22 -7.650 -0.501 -4.296 1.00 0.00 N ATOM 286 CA GLY A 22 -7.472 0.827 -4.832 1.00 0.00 C ATOM 287 C GLY A 22 -6.045 1.038 -5.305 1.00 0.00 C ATOM 288 O GLY A 22 -5.637 0.498 -6.333 1.00 0.00 O ATOM 0 H GLY A 22 -7.644 -1.246 -4.992 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.161 0.983 -5.662 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.719 1.566 -4.070 1.00 0.00 H new ATOM 292 N ARG A 23 -5.272 1.800 -4.537 1.00 0.00 N ATOM 293 CA ARG A 23 -3.888 2.109 -4.895 1.00 0.00 C ATOM 294 C ARG A 23 -2.981 2.089 -3.668 1.00 0.00 C ATOM 295 O ARG A 23 -3.423 2.411 -2.562 1.00 0.00 O ATOM 296 CB ARG A 23 -3.814 3.494 -5.545 1.00 0.00 C ATOM 297 CG ARG A 23 -4.479 3.577 -6.908 1.00 0.00 C ATOM 298 CD ARG A 23 -4.657 5.019 -7.362 1.00 0.00 C ATOM 299 NE ARG A 23 -5.521 5.778 -6.452 1.00 0.00 N ATOM 300 CZ ARG A 23 -6.791 6.093 -6.716 1.00 0.00 C ATOM 301 NH1 ARG A 23 -7.346 5.724 -7.864 1.00 0.00 N ATOM 302 NH2 ARG A 23 -7.506 6.776 -5.828 1.00 0.00 N ATOM 0 H ARG A 23 -5.581 2.217 -3.659 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.547 1.346 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.281 4.221 -4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.767 3.781 -5.646 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.878 3.037 -7.639 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.451 3.085 -6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.682 5.503 -7.424 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.085 5.033 -8.365 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.127 6.084 -5.562 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.802 5.198 -8.548 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.317 5.966 -8.062 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.084 7.060 -4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.476 7.016 -6.031 1.00 0.00 H new ATOM 316 N CYS A 24 -1.719 1.712 -3.864 1.00 0.00 N ATOM 317 CA CYS A 24 -0.721 1.808 -2.805 1.00 0.00 C ATOM 318 C CYS A 24 0.077 3.092 -2.994 1.00 0.00 C ATOM 319 O CYS A 24 0.865 3.223 -3.933 1.00 0.00 O ATOM 320 CB CYS A 24 0.211 0.589 -2.825 1.00 0.00 C ATOM 321 SG CYS A 24 1.587 0.660 -1.622 1.00 0.00 S ATOM 0 H CYS A 24 -1.366 1.338 -4.745 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.222 1.828 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.379 -0.306 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.627 0.483 -3.827 1.00 0.00 H new ATOM 326 N ILE A 25 -0.139 4.037 -2.098 1.00 0.00 N ATOM 327 CA ILE A 25 0.425 5.366 -2.231 1.00 0.00 C ATOM 328 C ILE A 25 1.144 5.768 -0.949 1.00 0.00 C ATOM 329 O ILE A 25 0.504 5.983 0.083 1.00 0.00 O ATOM 330 CB ILE A 25 -0.681 6.395 -2.543 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.474 5.978 -3.785 1.00 0.00 C ATOM 332 CG2 ILE A 25 -0.086 7.776 -2.737 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.596 6.928 -4.133 1.00 0.00 C ATOM 0 H ILE A 25 -0.708 3.905 -1.262 1.00 0.00 H new ATOM 0 HA ILE A 25 1.139 5.350 -3.054 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.363 6.428 -1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.793 5.906 -4.633 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.888 4.983 -3.624 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.882 8.488 -2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.432 8.080 -1.828 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.620 7.755 -3.567 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.114 6.569 -5.023 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.299 6.982 -3.301 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.186 7.919 -4.326 1.00 0.00 H new ATOM 345 N ARG A 26 2.473 5.852 -1.020 1.00 0.00 N ATOM 346 CA ARG A 26 3.306 6.208 0.130 1.00 0.00 C ATOM 347 C ARG A 26 3.178 5.155 1.223 1.00 0.00 C ATOM 348 O ARG A 26 3.122 5.477 2.410 1.00 0.00 O ATOM 349 CB ARG A 26 2.936 7.593 0.675 1.00 0.00 C ATOM 350 CG ARG A 26 3.089 8.701 -0.348 1.00 0.00 C ATOM 351 CD ARG A 26 2.748 10.062 0.238 1.00 0.00 C ATOM 352 NE ARG A 26 1.398 10.110 0.796 1.00 0.00 N ATOM 353 CZ ARG A 26 0.894 11.176 1.417 1.00 0.00 C ATOM 354 NH1 ARG A 26 1.620 12.280 1.532 1.00 0.00 N ATOM 355 NH2 ARG A 26 -0.334 11.138 1.924 1.00 0.00 N ATOM 0 H ARG A 26 3.002 5.676 -1.874 1.00 0.00 H new ATOM 0 HA ARG A 26 4.343 6.244 -0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.905 7.573 1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.564 7.816 1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.113 8.712 -0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.441 8.500 -1.201 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.469 10.309 1.018 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.844 10.822 -0.537 1.00 0.00 H new ATOM 0 HE ARG A 26 0.809 9.282 0.705 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.563 12.313 1.145 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.235 13.096 2.007 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.895 10.290 1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.715 11.956 2.398 1.00 0.00 H new ATOM 369 N ASN A 27 3.133 3.895 0.793 1.00 0.00 N ATOM 370 CA ASN A 27 2.988 2.748 1.693 1.00 0.00 C ATOM 371 C ASN A 27 1.651 2.789 2.424 1.00 0.00 C ATOM 372 O ASN A 27 1.496 2.220 3.507 1.00 0.00 O ATOM 373 CB ASN A 27 4.141 2.681 2.700 1.00 0.00 C ATOM 374 CG ASN A 27 5.484 2.466 2.028 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.198 3.422 1.718 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.823 1.213 1.771 1.00 0.00 N ATOM 0 H ASN A 27 3.196 3.638 -0.192 1.00 0.00 H new ATOM 0 HA ASN A 27 3.018 1.848 1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.170 3.605 3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.957 1.871 3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.704 1.010 1.299 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.203 0.451 2.045 1.00 0.00 H new ATOM 383 N GLU A 28 0.691 3.461 1.816 1.00 0.00 N ATOM 384 CA GLU A 28 -0.653 3.562 2.355 1.00 0.00 C ATOM 385 C GLU A 28 -1.635 3.098 1.291 1.00 0.00 C ATOM 386 O GLU A 28 -1.427 3.346 0.105 1.00 0.00 O ATOM 387 CB GLU A 28 -0.951 5.019 2.742 1.00 0.00 C ATOM 388 CG GLU A 28 -2.262 5.228 3.486 1.00 0.00 C ATOM 389 CD GLU A 28 -2.195 4.773 4.924 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.235 3.557 5.173 1.00 0.00 O ATOM 391 OE2 GLU A 28 -2.109 5.637 5.821 1.00 0.00 O ATOM 0 H GLU A 28 0.821 3.953 0.932 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.747 2.939 3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.135 5.389 3.362 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.963 5.625 1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.528 6.285 3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.056 4.685 2.974 1.00 0.00 H new ATOM 398 N CYS A 29 -2.702 2.447 1.699 1.00 0.00 N ATOM 399 CA CYS A 29 -3.687 1.966 0.747 1.00 0.00 C ATOM 400 C CYS A 29 -4.885 2.894 0.717 1.00 0.00 C ATOM 401 O CYS A 29 -5.520 3.141 1.743 1.00 0.00 O ATOM 402 CB CYS A 29 -4.135 0.553 1.109 1.00 0.00 C ATOM 403 SG CYS A 29 -2.838 -0.711 0.942 1.00 0.00 S ATOM 0 H CYS A 29 -2.912 2.238 2.675 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.228 1.946 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.497 0.552 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.977 0.278 0.474 1.00 0.00 H new ATOM 408 N ARG A 30 -5.173 3.427 -0.461 1.00 0.00 N ATOM 409 CA ARG A 30 -6.284 4.347 -0.627 1.00 0.00 C ATOM 410 C ARG A 30 -7.270 3.799 -1.643 1.00 0.00 C ATOM 411 O ARG A 30 -6.870 3.213 -2.654 1.00 0.00 O ATOM 412 CB ARG A 30 -5.787 5.725 -1.074 1.00 0.00 C ATOM 413 CG ARG A 30 -4.721 6.322 -0.167 1.00 0.00 C ATOM 414 CD ARG A 30 -4.352 7.738 -0.598 1.00 0.00 C ATOM 415 NE ARG A 30 -5.469 8.669 -0.440 1.00 0.00 N ATOM 416 CZ ARG A 30 -5.416 9.958 -0.776 1.00 0.00 C ATOM 417 NH1 ARG A 30 -4.295 10.476 -1.261 1.00 0.00 N ATOM 418 NH2 ARG A 30 -6.482 10.732 -0.618 1.00 0.00 N ATOM 0 H ARG A 30 -4.651 3.237 -1.316 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.784 4.455 0.335 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.387 5.645 -2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.635 6.408 -1.120 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.082 6.336 0.861 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.832 5.692 -0.184 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.504 8.087 -0.009 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.033 7.728 -1.640 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.340 8.311 -0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.470 9.888 -1.378 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.258 11.463 -1.517 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.344 10.341 -0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.439 11.718 -0.876 1.00 0.00 H new ATOM 432 N ASN A 31 -8.549 3.986 -1.372 1.00 0.00 N ATOM 433 CA ASN A 31 -9.602 3.507 -2.255 1.00 0.00 C ATOM 434 C ASN A 31 -10.458 4.678 -2.721 1.00 0.00 C ATOM 435 O ASN A 31 -10.883 5.501 -1.908 1.00 0.00 O ATOM 436 CB ASN A 31 -10.478 2.476 -1.535 1.00 0.00 C ATOM 437 CG ASN A 31 -11.550 1.882 -2.436 1.00 0.00 C ATOM 438 OD1 ASN A 31 -11.343 0.846 -3.071 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.703 2.535 -2.504 1.00 0.00 N ATOM 0 H ASN A 31 -8.888 4.470 -0.541 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.142 3.030 -3.120 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.847 1.674 -1.151 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.953 2.947 -0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.455 2.182 -3.097 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.838 3.390 -1.964 1.00 0.00 H new ATOM 446 N GLY A 32 -10.713 4.751 -4.020 1.00 0.00 N ATOM 447 CA GLY A 32 -11.502 5.840 -4.559 1.00 0.00 C ATOM 448 C GLY A 32 -10.646 7.029 -4.936 1.00 0.00 C ATOM 449 O GLY A 32 -10.405 7.891 -4.071 1.00 0.00 O ATOM 450 OXT GLY A 32 -10.206 7.108 -6.104 1.00 0.00 O ATOM 0 H GLY A 32 -10.387 4.075 -4.711 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -12.047 5.493 -5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -12.245 6.147 -3.824 1.00 0.00 H new TER 454 GLY A 32