USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 3 GLN : amide:sc= -1.59 K(o=-1.6,f=-3.3) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 13 MET CE :methyl -141:sc= -1.01 (180deg=-2.35!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.453 K(o=-0.45,f=-1.3) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -18.691 0.022 2.080 1.00 0.00 N ATOM 2 CA SER A 1 -19.347 -0.902 1.118 1.00 0.00 C ATOM 3 C SER A 1 -19.620 -0.208 -0.214 1.00 0.00 C ATOM 4 O SER A 1 -20.743 -0.228 -0.717 1.00 0.00 O ATOM 5 CB SER A 1 -20.657 -1.399 1.735 1.00 0.00 C ATOM 6 OG SER A 1 -20.442 -2.551 2.530 1.00 0.00 O ATOM 0 H1 SER A 1 -18.517 -0.476 2.976 1.00 0.00 H new ATOM 0 H2 SER A 1 -17.786 0.350 1.685 1.00 0.00 H new ATOM 0 H3 SER A 1 -19.310 0.840 2.253 1.00 0.00 H new ATOM 0 HA SER A 1 -18.683 -1.743 0.919 1.00 0.00 H new ATOM 0 HB2 SER A 1 -21.098 -0.610 2.344 1.00 0.00 H new ATOM 0 HB3 SER A 1 -21.371 -1.627 0.944 1.00 0.00 H new ATOM 0 HG SER A 1 -21.294 -2.847 2.914 1.00 0.00 H new ATOM 14 N VAL A 2 -18.583 0.404 -0.778 1.00 0.00 N ATOM 15 CA VAL A 2 -18.710 1.103 -2.051 1.00 0.00 C ATOM 16 C VAL A 2 -17.401 1.065 -2.832 1.00 0.00 C ATOM 17 O VAL A 2 -16.545 1.933 -2.668 1.00 0.00 O ATOM 18 CB VAL A 2 -19.130 2.572 -1.847 1.00 0.00 C ATOM 19 CG1 VAL A 2 -19.491 3.215 -3.177 1.00 0.00 C ATOM 20 CG2 VAL A 2 -20.291 2.665 -0.870 1.00 0.00 C ATOM 0 H VAL A 2 -17.647 0.430 -0.374 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.484 0.587 -2.619 1.00 0.00 H new ATOM 0 HB VAL A 2 -18.285 3.116 -1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.785 4.252 -3.012 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.628 3.184 -3.842 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.319 2.671 -3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -20.573 3.710 -0.739 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.141 2.106 -1.261 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -19.992 2.246 0.091 1.00 0.00 H new ATOM 30 N GLN A 3 -17.254 0.055 -3.682 1.00 0.00 N ATOM 31 CA GLN A 3 -16.049 -0.095 -4.489 1.00 0.00 C ATOM 32 C GLN A 3 -16.122 0.774 -5.740 1.00 0.00 C ATOM 33 O GLN A 3 -16.963 0.558 -6.612 1.00 0.00 O ATOM 34 CB GLN A 3 -15.849 -1.562 -4.880 1.00 0.00 C ATOM 35 CG GLN A 3 -14.654 -1.795 -5.789 1.00 0.00 C ATOM 36 CD GLN A 3 -14.217 -3.246 -5.815 1.00 0.00 C ATOM 37 OE1 GLN A 3 -14.291 -3.948 -4.806 1.00 0.00 O ATOM 38 NE2 GLN A 3 -13.757 -3.706 -6.973 1.00 0.00 N ATOM 0 H GLN A 3 -17.954 -0.672 -3.830 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.198 0.231 -3.891 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -15.727 -2.157 -3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -16.749 -1.922 -5.379 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -14.904 -1.476 -6.801 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -13.822 -1.175 -5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -13.713 -3.090 -7.785 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -13.448 -4.675 -7.050 1.00 0.00 H new ATOM 47 N ILE A 4 -15.233 1.757 -5.821 1.00 0.00 N ATOM 48 CA ILE A 4 -15.192 2.661 -6.965 1.00 0.00 C ATOM 49 C ILE A 4 -13.935 2.438 -7.803 1.00 0.00 C ATOM 50 O ILE A 4 -13.860 2.876 -8.952 1.00 0.00 O ATOM 51 CB ILE A 4 -15.250 4.136 -6.516 1.00 0.00 C ATOM 52 CG1 ILE A 4 -15.307 5.065 -7.732 1.00 0.00 C ATOM 53 CG2 ILE A 4 -14.055 4.474 -5.636 1.00 0.00 C ATOM 54 CD1 ILE A 4 -16.472 4.784 -8.655 1.00 0.00 C ATOM 0 H ILE A 4 -14.530 1.949 -5.107 1.00 0.00 H new ATOM 0 HA ILE A 4 -16.069 2.441 -7.574 1.00 0.00 H new ATOM 0 HB ILE A 4 -16.157 4.283 -5.930 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -15.368 6.097 -7.387 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.378 4.971 -8.294 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.113 5.518 -5.329 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.061 3.835 -4.753 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.134 4.311 -6.195 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.448 5.480 -9.493 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.402 3.763 -9.029 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -17.407 4.906 -8.108 1.00 0.00 H new ATOM 66 N LEU A 5 -12.947 1.759 -7.225 1.00 0.00 N ATOM 67 CA LEU A 5 -11.698 1.486 -7.925 1.00 0.00 C ATOM 68 C LEU A 5 -11.105 0.152 -7.487 1.00 0.00 C ATOM 69 O LEU A 5 -10.955 -0.768 -8.290 1.00 0.00 O ATOM 70 CB LEU A 5 -10.691 2.610 -7.674 1.00 0.00 C ATOM 71 CG LEU A 5 -11.209 4.021 -7.956 1.00 0.00 C ATOM 72 CD1 LEU A 5 -10.244 5.062 -7.410 1.00 0.00 C ATOM 73 CD2 LEU A 5 -11.424 4.222 -9.449 1.00 0.00 C ATOM 0 H LEU A 5 -12.988 1.389 -6.275 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.916 1.432 -8.992 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.366 2.560 -6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.811 2.433 -8.292 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.168 4.143 -7.452 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.629 6.060 -7.620 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.140 4.932 -6.333 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.271 4.941 -7.886 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.793 5.232 -9.631 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.480 4.080 -9.975 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.154 3.498 -9.812 1.00 0.00 H new ATOM 85 N ARG A 6 -10.769 0.058 -6.207 1.00 0.00 N ATOM 86 CA ARG A 6 -10.190 -1.161 -5.654 1.00 0.00 C ATOM 87 C ARG A 6 -8.865 -1.491 -6.333 1.00 0.00 C ATOM 88 O ARG A 6 -8.828 -1.804 -7.525 1.00 0.00 O ATOM 89 CB ARG A 6 -11.167 -2.328 -5.811 1.00 0.00 C ATOM 90 CG ARG A 6 -10.618 -3.657 -5.316 1.00 0.00 C ATOM 91 CD ARG A 6 -10.383 -3.637 -3.814 1.00 0.00 C ATOM 92 NE ARG A 6 -11.631 -3.518 -3.066 1.00 0.00 N ATOM 93 CZ ARG A 6 -11.713 -3.599 -1.741 1.00 0.00 C ATOM 94 NH1 ARG A 6 -10.621 -3.801 -1.014 1.00 0.00 N ATOM 95 NH2 ARG A 6 -12.889 -3.480 -1.140 1.00 0.00 N ATOM 0 H ARG A 6 -10.887 0.812 -5.531 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.999 -0.997 -4.593 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -12.083 -2.099 -5.267 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -11.436 -2.426 -6.863 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.316 -4.456 -5.566 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.682 -3.879 -5.829 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.867 -4.550 -3.516 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.728 -2.804 -3.561 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.492 -3.363 -3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.714 -3.895 -1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.689 -3.862 0.002 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.732 -3.326 -1.694 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.951 -3.542 -0.124 1.00 0.00 H new ATOM 109 N CYS A 7 -7.779 -1.417 -5.571 1.00 0.00 N ATOM 110 CA CYS A 7 -6.454 -1.707 -6.101 1.00 0.00 C ATOM 111 C CYS A 7 -6.098 -3.181 -5.909 1.00 0.00 C ATOM 112 O CYS A 7 -6.725 -3.880 -5.114 1.00 0.00 O ATOM 113 CB CYS A 7 -5.406 -0.819 -5.423 1.00 0.00 C ATOM 114 SG CYS A 7 -4.680 0.441 -6.521 1.00 0.00 S ATOM 0 H CYS A 7 -7.791 -1.159 -4.584 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.462 -1.494 -7.170 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.865 -0.321 -4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.607 -1.450 -5.033 1.00 0.00 H new ATOM 119 N PRO A 8 -5.083 -3.671 -6.641 1.00 0.00 N ATOM 120 CA PRO A 8 -4.645 -5.068 -6.553 1.00 0.00 C ATOM 121 C PRO A 8 -4.405 -5.515 -5.115 1.00 0.00 C ATOM 122 O PRO A 8 -4.582 -4.742 -4.173 1.00 0.00 O ATOM 123 CB PRO A 8 -3.336 -5.082 -7.341 1.00 0.00 C ATOM 124 CG PRO A 8 -3.462 -3.953 -8.305 1.00 0.00 C ATOM 125 CD PRO A 8 -4.285 -2.901 -7.614 1.00 0.00 C ATOM 0 HA PRO A 8 -5.399 -5.753 -6.940 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.477 -4.947 -6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.196 -6.031 -7.859 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.481 -3.563 -8.578 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.943 -4.280 -9.227 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.656 -2.160 -7.120 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.920 -2.362 -8.317 1.00 0.00 H new ATOM 133 N ASP A 9 -3.998 -6.771 -4.956 1.00 0.00 N ATOM 134 CA ASP A 9 -3.731 -7.330 -3.637 1.00 0.00 C ATOM 135 C ASP A 9 -2.504 -6.680 -3.006 1.00 0.00 C ATOM 136 O ASP A 9 -1.376 -6.910 -3.442 1.00 0.00 O ATOM 137 CB ASP A 9 -3.529 -8.842 -3.733 1.00 0.00 C ATOM 138 CG ASP A 9 -4.125 -9.583 -2.553 1.00 0.00 C ATOM 139 OD1 ASP A 9 -3.830 -9.201 -1.401 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.889 -10.546 -2.779 1.00 0.00 O ATOM 0 H ASP A 9 -3.846 -7.421 -5.727 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.593 -7.125 -3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.982 -9.208 -4.654 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.463 -9.060 -3.794 1.00 0.00 H new ATOM 145 N GLY A 10 -2.732 -5.867 -1.981 1.00 0.00 N ATOM 146 CA GLY A 10 -1.637 -5.196 -1.308 1.00 0.00 C ATOM 147 C GLY A 10 -1.308 -3.854 -1.931 1.00 0.00 C ATOM 148 O GLY A 10 -0.225 -3.310 -1.713 1.00 0.00 O ATOM 0 H GLY A 10 -3.657 -5.661 -1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.893 -5.053 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.753 -5.833 -1.336 1.00 0.00 H new ATOM 152 N MET A 11 -2.244 -3.315 -2.708 1.00 0.00 N ATOM 153 CA MET A 11 -2.044 -2.028 -3.362 1.00 0.00 C ATOM 154 C MET A 11 -3.015 -0.985 -2.818 1.00 0.00 C ATOM 155 O MET A 11 -4.231 -1.175 -2.858 1.00 0.00 O ATOM 156 CB MET A 11 -2.220 -2.168 -4.874 1.00 0.00 C ATOM 157 CG MET A 11 -1.044 -2.839 -5.566 1.00 0.00 C ATOM 158 SD MET A 11 0.414 -1.780 -5.640 1.00 0.00 S ATOM 159 CE MET A 11 1.168 -2.351 -7.161 1.00 0.00 C ATOM 0 H MET A 11 -3.147 -3.750 -2.899 1.00 0.00 H new ATOM 0 HA MET A 11 -1.027 -1.695 -3.152 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.124 -2.743 -5.074 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.369 -1.179 -5.307 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.794 -3.759 -5.038 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.335 -3.121 -6.578 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.084 -1.790 -7.346 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.403 -3.412 -7.075 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.476 -2.199 -7.989 1.00 0.00 H new ATOM 169 N GLN A 12 -2.470 0.115 -2.307 1.00 0.00 N ATOM 170 CA GLN A 12 -3.288 1.187 -1.754 1.00 0.00 C ATOM 171 C GLN A 12 -2.982 2.516 -2.438 1.00 0.00 C ATOM 172 O GLN A 12 -1.820 2.869 -2.641 1.00 0.00 O ATOM 173 CB GLN A 12 -3.053 1.308 -0.246 1.00 0.00 C ATOM 174 CG GLN A 12 -4.119 0.620 0.592 1.00 0.00 C ATOM 175 CD GLN A 12 -5.303 1.522 0.885 1.00 0.00 C ATOM 176 OE1 GLN A 12 -5.900 2.098 -0.024 1.00 0.00 O ATOM 177 NE2 GLN A 12 -5.648 1.647 2.161 1.00 0.00 N ATOM 0 H GLN A 12 -1.465 0.286 -2.265 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.335 0.942 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.080 0.882 -0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.015 2.363 0.024 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.467 -0.272 0.070 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.679 0.288 1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.124 1.151 2.882 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.437 2.239 2.420 1.00 0.00 H new ATOM 186 N MET A 13 -4.034 3.248 -2.791 1.00 0.00 N ATOM 187 CA MET A 13 -3.880 4.539 -3.453 1.00 0.00 C ATOM 188 C MET A 13 -3.429 5.607 -2.461 1.00 0.00 C ATOM 189 O MET A 13 -3.798 5.576 -1.288 1.00 0.00 O ATOM 190 CB MET A 13 -5.196 4.959 -4.110 1.00 0.00 C ATOM 191 CG MET A 13 -6.398 4.855 -3.184 1.00 0.00 C ATOM 192 SD MET A 13 -7.406 3.397 -3.514 1.00 0.00 S ATOM 193 CE MET A 13 -7.809 3.647 -5.241 1.00 0.00 C ATOM 0 H MET A 13 -5.002 2.969 -2.630 1.00 0.00 H new ATOM 0 HA MET A 13 -3.115 4.437 -4.223 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.106 5.987 -4.461 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.369 4.337 -4.988 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.054 4.827 -2.150 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.013 5.749 -3.291 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.841 3.347 -5.421 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.688 4.700 -5.494 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.143 3.046 -5.861 1.00 0.00 H new ATOM 203 N LEU A 14 -2.627 6.552 -2.943 1.00 0.00 N ATOM 204 CA LEU A 14 -2.125 7.631 -2.100 1.00 0.00 C ATOM 205 C LEU A 14 -2.797 8.954 -2.450 1.00 0.00 C ATOM 206 O LEU A 14 -3.592 9.029 -3.386 1.00 0.00 O ATOM 207 CB LEU A 14 -0.609 7.759 -2.251 1.00 0.00 C ATOM 208 CG LEU A 14 0.159 6.435 -2.239 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.594 6.645 -2.699 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.127 5.815 -0.851 1.00 0.00 C ATOM 0 H LEU A 14 -2.311 6.592 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.361 7.389 -1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.395 8.277 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.231 8.388 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.326 5.749 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.124 5.693 -2.684 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.596 7.045 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.091 7.348 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.678 4.874 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.587 6.498 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.907 5.628 -0.560 1.00 0.00 H new ATOM 222 N ARG A 15 -2.472 9.995 -1.691 1.00 0.00 N ATOM 223 CA ARG A 15 -3.043 11.318 -1.920 1.00 0.00 C ATOM 224 C ARG A 15 -2.707 11.821 -3.320 1.00 0.00 C ATOM 225 O ARG A 15 -3.481 12.565 -3.924 1.00 0.00 O ATOM 226 CB ARG A 15 -2.528 12.306 -0.870 1.00 0.00 C ATOM 227 CG ARG A 15 -1.013 12.309 -0.731 1.00 0.00 C ATOM 228 CD ARG A 15 -0.575 11.781 0.626 1.00 0.00 C ATOM 229 NE ARG A 15 0.580 12.506 1.148 1.00 0.00 N ATOM 230 CZ ARG A 15 1.816 12.376 0.672 1.00 0.00 C ATOM 231 NH1 ARG A 15 2.060 11.550 -0.337 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.808 13.074 1.205 1.00 0.00 N ATOM 0 H ARG A 15 -1.816 9.948 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.127 11.240 -1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.863 13.310 -1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.973 12.063 0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.573 11.698 -1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.636 13.323 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.403 11.862 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.331 10.722 0.541 1.00 0.00 H new ATOM 0 HE ARG A 15 0.431 13.151 1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.299 11.012 -0.751 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.009 11.453 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.624 13.711 1.980 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.755 12.974 0.840 1.00 0.00 H new ATOM 246 N SER A 16 -1.550 11.413 -3.829 1.00 0.00 N ATOM 247 CA SER A 16 -1.113 11.822 -5.158 1.00 0.00 C ATOM 248 C SER A 16 -2.010 11.224 -6.236 1.00 0.00 C ATOM 249 O SER A 16 -2.275 11.856 -7.258 1.00 0.00 O ATOM 250 CB SER A 16 0.340 11.400 -5.393 1.00 0.00 C ATOM 251 OG SER A 16 1.238 12.431 -5.023 1.00 0.00 O ATOM 0 H SER A 16 -0.898 10.799 -3.341 1.00 0.00 H new ATOM 0 HA SER A 16 -1.183 12.908 -5.217 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.558 10.500 -4.818 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.483 11.149 -6.444 1.00 0.00 H new ATOM 0 HG SER A 16 2.159 12.135 -5.181 1.00 0.00 H new ATOM 257 N GLY A 17 -2.474 10.000 -6.001 1.00 0.00 N ATOM 258 CA GLY A 17 -3.337 9.338 -6.960 1.00 0.00 C ATOM 259 C GLY A 17 -2.831 7.961 -7.343 1.00 0.00 C ATOM 260 O GLY A 17 -3.618 7.073 -7.675 1.00 0.00 O ATOM 0 H GLY A 17 -2.267 9.456 -5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.339 9.250 -6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.419 9.954 -7.856 1.00 0.00 H new ATOM 264 N GLN A 18 -1.516 7.781 -7.297 1.00 0.00 N ATOM 265 CA GLN A 18 -0.906 6.502 -7.642 1.00 0.00 C ATOM 266 C GLN A 18 -1.216 5.449 -6.584 1.00 0.00 C ATOM 267 O GLN A 18 -1.725 5.766 -5.509 1.00 0.00 O ATOM 268 CB GLN A 18 0.609 6.660 -7.794 1.00 0.00 C ATOM 269 CG GLN A 18 1.176 5.939 -9.007 1.00 0.00 C ATOM 270 CD GLN A 18 1.759 4.583 -8.661 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.364 4.406 -7.604 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.577 3.615 -9.553 1.00 0.00 N ATOM 0 H GLN A 18 -0.851 8.505 -7.024 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.327 6.171 -8.592 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.850 7.721 -7.866 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.098 6.282 -6.896 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.389 5.813 -9.750 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.949 6.557 -9.463 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.069 3.806 -10.417 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.945 2.681 -9.374 1.00 0.00 H new ATOM 281 N CYS A 19 -0.907 4.194 -6.895 1.00 0.00 N ATOM 282 CA CYS A 19 -1.151 3.094 -5.971 1.00 0.00 C ATOM 283 C CYS A 19 0.149 2.383 -5.613 1.00 0.00 C ATOM 284 O CYS A 19 0.742 1.697 -6.444 1.00 0.00 O ATOM 285 CB CYS A 19 -2.139 2.097 -6.580 1.00 0.00 C ATOM 286 SG CYS A 19 -3.263 1.330 -5.371 1.00 0.00 S ATOM 0 H CYS A 19 -0.487 3.914 -7.781 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.579 3.509 -5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.732 2.608 -7.338 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.579 1.312 -7.088 1.00 0.00 H new ATOM 291 N VAL A 20 0.587 2.551 -4.370 1.00 0.00 N ATOM 292 CA VAL A 20 1.818 1.926 -3.902 1.00 0.00 C ATOM 293 C VAL A 20 1.519 0.667 -3.093 1.00 0.00 C ATOM 294 O VAL A 20 0.431 0.516 -2.539 1.00 0.00 O ATOM 295 CB VAL A 20 2.651 2.896 -3.041 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.887 3.301 -1.789 1.00 0.00 C ATOM 297 CG2 VAL A 20 3.993 2.275 -2.680 1.00 0.00 C ATOM 0 H VAL A 20 0.107 3.115 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 20 2.395 1.657 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 20 2.839 3.796 -3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.495 3.986 -1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.958 3.794 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.661 2.414 -1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.566 2.975 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.829 1.356 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.546 2.049 -3.592 1.00 0.00 H new ATOM 307 N ALA A 21 2.494 -0.234 -3.029 1.00 0.00 N ATOM 308 CA ALA A 21 2.336 -1.479 -2.288 1.00 0.00 C ATOM 309 C ALA A 21 2.410 -1.235 -0.784 1.00 0.00 C ATOM 310 O ALA A 21 3.183 -0.398 -0.319 1.00 0.00 O ATOM 311 CB ALA A 21 3.393 -2.485 -2.714 1.00 0.00 C ATOM 0 H ALA A 21 3.402 -0.125 -3.481 1.00 0.00 H new ATOM 0 HA ALA A 21 1.351 -1.886 -2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.262 -3.410 -2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.291 -2.690 -3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.384 -2.077 -2.516 1.00 0.00 H new ATOM 317 N THR A 22 1.602 -1.974 -0.030 1.00 0.00 N ATOM 318 CA THR A 22 1.576 -1.839 1.422 1.00 0.00 C ATOM 319 C THR A 22 2.916 -2.240 2.029 1.00 0.00 C ATOM 320 O THR A 22 3.080 -3.361 2.512 1.00 0.00 O ATOM 321 CB THR A 22 0.457 -2.697 2.015 1.00 0.00 C ATOM 322 OG1 THR A 22 0.527 -2.705 3.429 1.00 0.00 O ATOM 323 CG2 THR A 22 0.491 -4.135 1.545 1.00 0.00 C ATOM 0 H THR A 22 0.957 -2.672 -0.400 1.00 0.00 H new ATOM 0 HA THR A 22 1.387 -0.793 1.662 1.00 0.00 H new ATOM 0 HB THR A 22 -0.470 -2.241 1.668 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.198 -3.258 3.789 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.329 -4.687 2.004 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.388 -4.166 0.460 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.439 -4.589 1.832 1.00 0.00 H new ATOM 331 N THR A 23 3.872 -1.316 2.003 1.00 0.00 N ATOM 332 CA THR A 23 5.199 -1.573 2.552 1.00 0.00 C ATOM 333 C THR A 23 5.717 -0.353 3.309 1.00 0.00 C ATOM 334 O THR A 23 6.888 0.009 3.197 1.00 0.00 O ATOM 335 CB THR A 23 6.172 -1.948 1.434 1.00 0.00 C ATOM 336 OG1 THR A 23 5.495 -2.607 0.379 1.00 0.00 O ATOM 337 CG2 THR A 23 7.294 -2.854 1.897 1.00 0.00 C ATOM 0 H THR A 23 3.752 -0.383 1.608 1.00 0.00 H new ATOM 0 HA THR A 23 5.123 -2.407 3.250 1.00 0.00 H new ATOM 0 HB THR A 23 6.603 -1.005 1.097 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.135 -2.837 -0.327 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.948 -3.082 1.056 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.867 -2.353 2.677 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.875 -3.780 2.292 1.00 0.00 H new ATOM 345 N GLU A 24 4.835 0.278 4.077 1.00 0.00 N ATOM 346 CA GLU A 24 5.201 1.457 4.853 1.00 0.00 C ATOM 347 C GLU A 24 6.370 1.157 5.790 1.00 0.00 C ATOM 348 O GLU A 24 7.432 1.771 5.683 1.00 0.00 O ATOM 349 CB GLU A 24 3.997 1.956 5.659 1.00 0.00 C ATOM 350 CG GLU A 24 3.585 3.378 5.316 1.00 0.00 C ATOM 351 CD GLU A 24 3.075 3.511 3.894 1.00 0.00 C ATOM 352 OE1 GLU A 24 3.798 3.100 2.963 1.00 0.00 O ATOM 353 OE2 GLU A 24 1.952 4.027 3.713 1.00 0.00 O ATOM 0 H GLU A 24 3.861 -0.008 4.179 1.00 0.00 H new ATOM 0 HA GLU A 24 5.512 2.236 4.157 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.152 1.290 5.485 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.233 1.901 6.722 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.809 3.704 6.008 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.437 4.043 5.456 1.00 0.00 H new ATOM 360 N PRO A 25 6.192 0.206 6.724 1.00 0.00 N ATOM 361 CA PRO A 25 7.240 -0.169 7.678 1.00 0.00 C ATOM 362 C PRO A 25 8.400 -0.901 7.008 1.00 0.00 C ATOM 363 O PRO A 25 8.242 -2.031 6.544 1.00 0.00 O ATOM 364 CB PRO A 25 6.516 -1.097 8.656 1.00 0.00 C ATOM 365 CG PRO A 25 5.381 -1.660 7.875 1.00 0.00 C ATOM 366 CD PRO A 25 4.957 -0.577 6.923 1.00 0.00 C ATOM 0 HA PRO A 25 7.690 0.704 8.152 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.177 -1.885 9.017 1.00 0.00 H new ATOM 0 HB3 PRO A 25 6.162 -0.552 9.531 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.685 -2.557 7.335 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.559 -1.946 8.532 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.587 -0.989 5.984 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.157 0.034 7.340 1.00 0.00 H new ATOM 374 N PRO A 26 9.587 -0.270 6.947 1.00 0.00 N ATOM 375 CA PRO A 26 10.771 -0.877 6.327 1.00 0.00 C ATOM 376 C PRO A 26 11.062 -2.269 6.877 1.00 0.00 C ATOM 377 O PRO A 26 10.311 -2.792 7.701 1.00 0.00 O ATOM 378 CB PRO A 26 11.900 0.089 6.691 1.00 0.00 C ATOM 379 CG PRO A 26 11.224 1.398 6.901 1.00 0.00 C ATOM 380 CD PRO A 26 9.870 1.077 7.473 1.00 0.00 C ATOM 0 HA PRO A 26 10.642 -1.016 5.254 1.00 0.00 H new ATOM 0 HB2 PRO A 26 12.424 -0.235 7.590 1.00 0.00 H new ATOM 0 HB3 PRO A 26 12.642 0.150 5.894 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.796 2.028 7.582 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.132 1.945 5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 26 9.881 1.088 8.563 1.00 0.00 H new ATOM 0 HD3 PRO A 26 9.118 1.799 7.154 1.00 0.00 H new ATOM 388 N PHE A 27 12.157 -2.866 6.416 1.00 0.00 N ATOM 389 CA PHE A 27 12.546 -4.198 6.862 1.00 0.00 C ATOM 390 C PHE A 27 13.267 -4.136 8.205 1.00 0.00 C ATOM 391 O PHE A 27 13.544 -3.054 8.723 1.00 0.00 O ATOM 392 CB PHE A 27 13.442 -4.867 5.817 1.00 0.00 C ATOM 393 CG PHE A 27 13.053 -6.287 5.515 1.00 0.00 C ATOM 394 CD1 PHE A 27 11.899 -6.565 4.800 1.00 0.00 C ATOM 395 CD2 PHE A 27 13.840 -7.342 5.947 1.00 0.00 C ATOM 396 CE1 PHE A 27 11.538 -7.869 4.520 1.00 0.00 C ATOM 397 CE2 PHE A 27 13.484 -8.647 5.672 1.00 0.00 C ATOM 398 CZ PHE A 27 12.332 -8.911 4.957 1.00 0.00 C ATOM 0 H PHE A 27 12.790 -2.448 5.734 1.00 0.00 H new ATOM 0 HA PHE A 27 11.640 -4.791 6.986 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.409 -4.286 4.896 1.00 0.00 H new ATOM 0 HB3 PHE A 27 14.474 -4.848 6.169 1.00 0.00 H new ATOM 0 HD1 PHE A 27 11.275 -5.753 4.458 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.742 -7.141 6.505 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.637 -8.073 3.961 1.00 0.00 H new ATOM 0 HE2 PHE A 27 14.105 -9.461 6.015 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.052 -9.931 4.740 1.00 0.00 H new ATOM 408 N ASP A 28 13.568 -5.304 8.764 1.00 0.00 N ATOM 409 CA ASP A 28 14.254 -5.387 10.045 1.00 0.00 C ATOM 410 C ASP A 28 15.607 -4.681 9.987 1.00 0.00 C ATOM 411 O ASP A 28 16.148 -4.443 8.907 1.00 0.00 O ATOM 412 CB ASP A 28 14.446 -6.850 10.443 1.00 0.00 C ATOM 413 CG ASP A 28 13.182 -7.670 10.264 1.00 0.00 C ATOM 414 OD1 ASP A 28 12.212 -7.438 11.017 1.00 0.00 O ATOM 415 OD2 ASP A 28 13.161 -8.543 9.371 1.00 0.00 O ATOM 0 H ASP A 28 13.346 -6.208 8.347 1.00 0.00 H new ATOM 0 HA ASP A 28 13.639 -4.888 10.794 1.00 0.00 H new ATOM 0 HB2 ASP A 28 15.246 -7.285 9.843 1.00 0.00 H new ATOM 0 HB3 ASP A 28 14.765 -6.901 11.484 1.00 0.00 H new ATOM 420 N PRO A 29 16.174 -4.337 11.158 1.00 0.00 N ATOM 421 CA PRO A 29 17.471 -3.656 11.237 1.00 0.00 C ATOM 422 C PRO A 29 18.543 -4.345 10.403 1.00 0.00 C ATOM 423 O PRO A 29 19.099 -3.754 9.477 1.00 0.00 O ATOM 424 CB PRO A 29 17.818 -3.734 12.725 1.00 0.00 C ATOM 425 CG PRO A 29 16.503 -3.819 13.416 1.00 0.00 C ATOM 426 CD PRO A 29 15.596 -4.586 12.492 1.00 0.00 C ATOM 0 HA PRO A 29 17.422 -2.639 10.847 1.00 0.00 H new ATOM 0 HB2 PRO A 29 18.436 -4.605 12.942 1.00 0.00 H new ATOM 0 HB3 PRO A 29 18.379 -2.857 13.047 1.00 0.00 H new ATOM 0 HG2 PRO A 29 16.599 -4.325 14.377 1.00 0.00 H new ATOM 0 HG3 PRO A 29 16.104 -2.825 13.618 1.00 0.00 H new ATOM 0 HD2 PRO A 29 15.584 -5.649 12.732 1.00 0.00 H new ATOM 0 HD3 PRO A 29 14.567 -4.233 12.556 1.00 0.00 H new ATOM 434 N ASP A 30 18.826 -5.596 10.737 1.00 0.00 N ATOM 435 CA ASP A 30 19.831 -6.372 10.020 1.00 0.00 C ATOM 436 C ASP A 30 19.414 -7.835 9.907 1.00 0.00 C ATOM 437 O ASP A 30 20.260 -8.726 9.830 1.00 0.00 O ATOM 438 CB ASP A 30 21.184 -6.269 10.726 1.00 0.00 C ATOM 439 CG ASP A 30 21.087 -6.575 12.209 1.00 0.00 C ATOM 440 OD1 ASP A 30 20.214 -7.382 12.593 1.00 0.00 O ATOM 441 OD2 ASP A 30 21.884 -6.008 12.986 1.00 0.00 O ATOM 0 H ASP A 30 18.373 -6.097 11.501 1.00 0.00 H new ATOM 0 HA ASP A 30 19.920 -5.961 9.014 1.00 0.00 H new ATOM 0 HB2 ASP A 30 21.887 -6.960 10.260 1.00 0.00 H new ATOM 0 HB3 ASP A 30 21.586 -5.265 10.590 1.00 0.00 H new ATOM 446 N SER A 31 18.107 -8.075 9.894 1.00 0.00 N ATOM 447 CA SER A 31 17.579 -9.432 9.788 1.00 0.00 C ATOM 448 C SER A 31 18.093 -10.309 10.927 1.00 0.00 C ATOM 449 O SER A 31 18.913 -11.203 10.716 1.00 0.00 O ATOM 450 CB SER A 31 17.965 -10.047 8.441 1.00 0.00 C ATOM 451 OG SER A 31 17.488 -9.258 7.365 1.00 0.00 O ATOM 0 H SER A 31 17.394 -7.349 9.955 1.00 0.00 H new ATOM 0 HA SER A 31 16.493 -9.378 9.858 1.00 0.00 H new ATOM 0 HB2 SER A 31 19.049 -10.138 8.377 1.00 0.00 H new ATOM 0 HB3 SER A 31 17.556 -11.054 8.367 1.00 0.00 H new ATOM 0 HG SER A 31 17.749 -9.671 6.516 1.00 0.00 H new ATOM 457 N TYR A 32 17.604 -10.046 12.135 1.00 0.00 N ATOM 458 CA TYR A 32 18.013 -10.813 13.306 1.00 0.00 C ATOM 459 C TYR A 32 17.014 -11.927 13.603 1.00 0.00 C ATOM 460 O TYR A 32 17.118 -12.540 14.685 1.00 0.00 O ATOM 461 CB TYR A 32 18.148 -9.891 14.521 1.00 0.00 C ATOM 462 CG TYR A 32 19.582 -9.571 14.884 1.00 0.00 C ATOM 463 CD1 TYR A 32 20.550 -10.566 14.903 1.00 0.00 C ATOM 464 CD2 TYR A 32 19.964 -8.275 15.204 1.00 0.00 C ATOM 465 CE1 TYR A 32 21.861 -10.279 15.233 1.00 0.00 C ATOM 466 CE2 TYR A 32 21.272 -7.979 15.536 1.00 0.00 C ATOM 467 CZ TYR A 32 22.217 -8.984 15.549 1.00 0.00 C ATOM 468 OH TYR A 32 23.521 -8.693 15.877 1.00 0.00 O ATOM 469 OXT TYR A 32 16.135 -12.175 12.750 1.00 0.00 O ATOM 0 H TYR A 32 16.926 -9.309 12.328 1.00 0.00 H new ATOM 0 HA TYR A 32 18.981 -11.268 13.094 1.00 0.00 H new ATOM 0 HB2 TYR A 32 17.617 -8.961 14.321 1.00 0.00 H new ATOM 0 HB3 TYR A 32 17.661 -10.358 15.377 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.274 -11.581 14.656 1.00 0.00 H new ATOM 0 HD2 TYR A 32 19.227 -7.486 15.193 1.00 0.00 H new ATOM 0 HE1 TYR A 32 22.603 -11.064 15.243 1.00 0.00 H new ATOM 0 HE2 TYR A 32 21.553 -6.966 15.784 1.00 0.00 H new ATOM 0 HH TYR A 32 23.604 -7.736 16.071 1.00 0.00 H new TER 479 TYR A 32