USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 GLN : amide:sc= -0.906 X(o=-0.91,f=-1.4!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.0276 K(o=-0.028,f=-3.6!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.221 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 81:sc= 0.624 USER MOD Single : A 25 THR OG1 : rot -47:sc= 0.04 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.561 0.306 -0.093 1.00 62.32 N ATOM 2 CA GLN A 1 2.287 0.246 -1.356 1.00 52.15 C ATOM 3 C GLN A 1 1.687 1.210 -2.375 1.00 10.02 C ATOM 4 O GLN A 1 0.473 1.240 -2.576 1.00 33.44 O ATOM 5 CB GLN A 1 2.268 -1.179 -1.913 1.00 2.32 C ATOM 6 CG GLN A 1 3.654 -1.772 -2.112 1.00 75.11 C ATOM 7 CD GLN A 1 4.592 -0.831 -2.842 1.00 20.25 C ATOM 8 OE1 GLN A 1 5.276 -0.015 -2.223 1.00 22.40 O ATOM 9 NE2 GLN A 1 4.630 -0.940 -4.164 1.00 54.04 N ATOM 0 H1 GLN A 1 1.987 -0.358 0.584 1.00 62.32 H new ATOM 0 H2 GLN A 1 1.611 1.271 0.291 1.00 62.32 H new ATOM 0 H3 GLN A 1 0.566 0.048 -0.252 1.00 62.32 H new ATOM 0 HA GLN A 1 3.319 0.541 -1.167 1.00 52.15 H new ATOM 0 HB2 GLN A 1 1.702 -1.818 -1.235 1.00 2.32 H new ATOM 0 HB3 GLN A 1 1.741 -1.181 -2.867 1.00 2.32 H new ATOM 0 HG2 GLN A 1 4.081 -2.023 -1.141 1.00 75.11 H new ATOM 0 HG3 GLN A 1 3.570 -2.703 -2.673 1.00 75.11 H new ATOM 0 HE21 GLN A 1 4.046 -1.630 -4.636 1.00 54.04 H new ATOM 0 HE22 GLN A 1 5.243 -0.333 -4.708 1.00 54.04 H new ATOM 18 N ARG A 2 2.546 1.997 -3.014 1.00 52.14 N ATOM 19 CA ARG A 2 2.100 2.964 -4.011 1.00 22.41 C ATOM 20 C ARG A 2 1.772 2.272 -5.331 1.00 31.44 C ATOM 21 O ARG A 2 0.777 2.592 -5.980 1.00 75.11 O ATOM 22 CB ARG A 2 3.175 4.029 -4.235 1.00 13.20 C ATOM 23 CG ARG A 2 3.808 4.535 -2.949 1.00 65.13 C ATOM 24 CD ARG A 2 5.269 4.904 -3.156 1.00 21.10 C ATOM 25 NE ARG A 2 5.968 5.102 -1.889 1.00 62.41 N ATOM 26 CZ ARG A 2 7.209 5.566 -1.799 1.00 44.43 C ATOM 27 NH1 ARG A 2 7.884 5.880 -2.897 1.00 3.24 N ATOM 28 NH2 ARG A 2 7.778 5.719 -0.610 1.00 33.20 N ATOM 0 H ARG A 2 3.554 1.984 -2.860 1.00 52.14 H new ATOM 0 HA ARG A 2 1.195 3.443 -3.637 1.00 22.41 H new ATOM 0 HB2 ARG A 2 3.954 3.617 -4.876 1.00 13.20 H new ATOM 0 HB3 ARG A 2 2.735 4.871 -4.769 1.00 13.20 H new ATOM 0 HG2 ARG A 2 3.259 5.405 -2.590 1.00 65.13 H new ATOM 0 HG3 ARG A 2 3.731 3.769 -2.178 1.00 65.13 H new ATOM 0 HD2 ARG A 2 5.765 4.117 -3.724 1.00 21.10 H new ATOM 0 HD3 ARG A 2 5.332 5.815 -3.751 1.00 21.10 H new ATOM 0 HE ARG A 2 5.476 4.871 -1.026 1.00 62.41 H new ATOM 0 HH11 ARG A 2 7.450 5.765 -3.813 1.00 3.24 H new ATOM 0 HH12 ARG A 2 8.837 6.236 -2.825 1.00 3.24 H new ATOM 0 HH21 ARG A 2 7.262 5.480 0.237 1.00 33.20 H new ATOM 0 HH22 ARG A 2 8.731 6.076 -0.543 1.00 33.20 H new ATOM 42 N SER A 3 2.616 1.322 -5.721 1.00 31.21 N ATOM 43 CA SER A 3 2.418 0.588 -6.965 1.00 61.51 C ATOM 44 C SER A 3 1.073 -0.133 -6.963 1.00 2.22 C ATOM 45 O SER A 3 0.378 -0.175 -7.977 1.00 32.03 O ATOM 46 CB SER A 3 3.549 -0.421 -7.172 1.00 64.40 C ATOM 47 OG SER A 3 3.550 -0.922 -8.498 1.00 4.32 O ATOM 0 H SER A 3 3.443 1.043 -5.193 1.00 31.21 H new ATOM 0 HA SER A 3 2.425 1.305 -7.786 1.00 61.51 H new ATOM 0 HB2 SER A 3 4.507 0.053 -6.958 1.00 64.40 H new ATOM 0 HB3 SER A 3 3.438 -1.246 -6.468 1.00 64.40 H new ATOM 0 HG SER A 3 4.283 -1.564 -8.605 1.00 4.32 H new ATOM 53 N ASN A 4 0.714 -0.698 -5.815 1.00 70.40 N ATOM 54 CA ASN A 4 -0.547 -1.418 -5.679 1.00 72.13 C ATOM 55 C ASN A 4 -1.704 -0.450 -5.449 1.00 22.22 C ATOM 56 O ASN A 4 -2.868 -0.797 -5.652 1.00 4.03 O ATOM 57 CB ASN A 4 -0.466 -2.418 -4.524 1.00 52.10 C ATOM 58 CG ASN A 4 0.604 -3.469 -4.743 1.00 63.45 C ATOM 59 OD1 ASN A 4 1.614 -3.500 -4.039 1.00 73.03 O ATOM 60 ND2 ASN A 4 0.388 -4.338 -5.724 1.00 41.15 N ATOM 0 H ASN A 4 1.278 -0.671 -4.966 1.00 70.40 H new ATOM 0 HA ASN A 4 -0.729 -1.960 -6.607 1.00 72.13 H new ATOM 0 HB2 ASN A 4 -0.261 -1.882 -3.597 1.00 52.10 H new ATOM 0 HB3 ASN A 4 -1.432 -2.907 -4.402 1.00 52.10 H new ATOM 0 HD21 ASN A 4 1.073 -5.068 -5.919 1.00 41.15 H new ATOM 0 HD22 ASN A 4 -0.463 -4.275 -6.283 1.00 41.15 H new ATOM 67 N PHE A 5 -1.375 0.765 -5.024 1.00 51.40 N ATOM 68 CA PHE A 5 -2.386 1.784 -4.765 1.00 40.13 C ATOM 69 C PHE A 5 -3.091 2.191 -6.056 1.00 42.00 C ATOM 70 O PHE A 5 -4.302 2.415 -6.071 1.00 44.25 O ATOM 71 CB PHE A 5 -1.748 3.011 -4.111 1.00 10.14 C ATOM 72 CG PHE A 5 -2.750 4.012 -3.609 1.00 24.42 C ATOM 73 CD1 PHE A 5 -3.286 3.897 -2.336 1.00 62.45 C ATOM 74 CD2 PHE A 5 -3.155 5.067 -4.410 1.00 33.11 C ATOM 75 CE1 PHE A 5 -4.207 4.816 -1.871 1.00 74.24 C ATOM 76 CE2 PHE A 5 -4.076 5.989 -3.950 1.00 52.32 C ATOM 77 CZ PHE A 5 -4.604 5.863 -2.680 1.00 22.11 C ATOM 0 H PHE A 5 -0.417 1.068 -4.852 1.00 51.40 H new ATOM 0 HA PHE A 5 -3.126 1.362 -4.085 1.00 40.13 H new ATOM 0 HB2 PHE A 5 -1.123 2.686 -3.279 1.00 10.14 H new ATOM 0 HB3 PHE A 5 -1.091 3.497 -4.832 1.00 10.14 H new ATOM 0 HD1 PHE A 5 -2.980 3.079 -1.700 1.00 62.45 H new ATOM 0 HD2 PHE A 5 -2.747 5.170 -5.405 1.00 33.11 H new ATOM 0 HE1 PHE A 5 -4.616 4.716 -0.876 1.00 74.24 H new ATOM 0 HE2 PHE A 5 -4.383 6.808 -4.584 1.00 52.32 H new ATOM 0 HZ PHE A 5 -5.326 6.581 -2.320 1.00 22.11 H new ATOM 87 N HIS A 6 -2.324 2.285 -7.138 1.00 1.13 N ATOM 88 CA HIS A 6 -2.874 2.665 -8.434 1.00 41.01 C ATOM 89 C HIS A 6 -3.986 1.709 -8.854 1.00 33.23 C ATOM 90 O HIS A 6 -5.119 2.113 -9.118 1.00 2.20 O ATOM 91 CB HIS A 6 -1.772 2.681 -9.494 1.00 73.03 C ATOM 92 CG HIS A 6 -1.156 4.031 -9.697 1.00 62.22 C ATOM 93 ND1 HIS A 6 -0.303 4.614 -8.784 1.00 32.24 N ATOM 94 CD2 HIS A 6 -1.271 4.912 -10.718 1.00 10.31 C ATOM 95 CE1 HIS A 6 0.078 5.796 -9.233 1.00 10.23 C ATOM 96 NE2 HIS A 6 -0.495 6.001 -10.405 1.00 40.21 N ATOM 0 H HIS A 6 -1.320 2.103 -7.143 1.00 1.13 H new ATOM 0 HA HIS A 6 -3.295 3.666 -8.343 1.00 41.01 H new ATOM 0 HB2 HIS A 6 -0.993 1.975 -9.207 1.00 73.03 H new ATOM 0 HB3 HIS A 6 -2.185 2.333 -10.441 1.00 73.03 H new ATOM 0 HD2 HIS A 6 -1.863 4.783 -11.612 1.00 10.31 H new ATOM 0 HE1 HIS A 6 0.745 6.479 -8.728 1.00 10.23 H new ATOM 0 HE2 HIS A 6 -0.380 6.833 -10.984 1.00 40.21 H new ATOM 104 N PRO A 7 -3.658 0.410 -8.918 1.00 31.13 N ATOM 105 CA PRO A 7 -4.616 -0.630 -9.305 1.00 25.41 C ATOM 106 C PRO A 7 -5.689 -0.853 -8.246 1.00 35.25 C ATOM 107 O PRO A 7 -6.783 -1.332 -8.547 1.00 35.30 O ATOM 108 CB PRO A 7 -3.742 -1.879 -9.452 1.00 74.00 C ATOM 109 CG PRO A 7 -2.569 -1.627 -8.570 1.00 2.32 C ATOM 110 CD PRO A 7 -2.327 -0.143 -8.616 1.00 71.34 C ATOM 0 HA PRO A 7 -5.162 -0.365 -10.211 1.00 25.41 H new ATOM 0 HB2 PRO A 7 -4.280 -2.777 -9.148 1.00 74.00 H new ATOM 0 HB3 PRO A 7 -3.434 -2.027 -10.487 1.00 74.00 H new ATOM 0 HG2 PRO A 7 -2.769 -1.958 -7.551 1.00 2.32 H new ATOM 0 HG3 PRO A 7 -1.694 -2.176 -8.918 1.00 2.32 H new ATOM 0 HD2 PRO A 7 -1.942 0.231 -7.667 1.00 71.34 H new ATOM 0 HD3 PRO A 7 -1.598 0.122 -9.382 1.00 71.34 H new ATOM 118 N LEU A 8 -5.371 -0.503 -7.004 1.00 52.54 N ATOM 119 CA LEU A 8 -6.310 -0.664 -5.899 1.00 42.33 C ATOM 120 C LEU A 8 -7.303 0.493 -5.855 1.00 50.13 C ATOM 121 O LEU A 8 -8.409 0.355 -5.334 1.00 72.22 O ATOM 122 CB LEU A 8 -5.555 -0.753 -4.572 1.00 23.30 C ATOM 123 CG LEU A 8 -6.413 -0.972 -3.325 1.00 64.02 C ATOM 124 CD1 LEU A 8 -6.977 0.349 -2.827 1.00 51.32 C ATOM 125 CD2 LEU A 8 -7.535 -1.958 -3.616 1.00 42.32 C ATOM 0 H LEU A 8 -4.470 -0.106 -6.737 1.00 52.54 H new ATOM 0 HA LEU A 8 -6.865 -1.589 -6.058 1.00 42.33 H new ATOM 0 HB2 LEU A 8 -4.835 -1.568 -4.641 1.00 23.30 H new ATOM 0 HB3 LEU A 8 -4.984 0.166 -4.439 1.00 23.30 H new ATOM 0 HG LEU A 8 -5.782 -1.392 -2.542 1.00 64.02 H new ATOM 0 HD11 LEU A 8 -7.585 0.174 -1.939 1.00 51.32 H new ATOM 0 HD12 LEU A 8 -6.158 1.024 -2.578 1.00 51.32 H new ATOM 0 HD13 LEU A 8 -7.593 0.798 -3.606 1.00 51.32 H new ATOM 0 HD21 LEU A 8 -8.135 -2.102 -2.718 1.00 42.32 H new ATOM 0 HD22 LEU A 8 -8.165 -1.567 -4.415 1.00 42.32 H new ATOM 0 HD23 LEU A 8 -7.109 -2.913 -3.925 1.00 42.32 H new ATOM 137 N ALA A 9 -6.901 1.633 -6.408 1.00 22.12 N ATOM 138 CA ALA A 9 -7.757 2.812 -6.435 1.00 41.34 C ATOM 139 C ALA A 9 -9.051 2.533 -7.191 1.00 55.35 C ATOM 140 O ALA A 9 -10.129 2.954 -6.772 1.00 52.01 O ATOM 141 CB ALA A 9 -7.019 3.985 -7.063 1.00 51.43 C ATOM 0 H ALA A 9 -5.988 1.765 -6.843 1.00 22.12 H new ATOM 0 HA ALA A 9 -8.015 3.067 -5.407 1.00 41.34 H new ATOM 0 HB1 ALA A 9 -7.670 4.859 -7.077 1.00 51.43 H new ATOM 0 HB2 ALA A 9 -6.126 4.207 -6.480 1.00 51.43 H new ATOM 0 HB3 ALA A 9 -6.732 3.730 -8.083 1.00 51.43 H new ATOM 147 N ALA A 10 -8.938 1.822 -8.308 1.00 65.03 N ATOM 148 CA ALA A 10 -10.099 1.486 -9.122 1.00 33.01 C ATOM 149 C ALA A 10 -11.075 0.606 -8.348 1.00 54.23 C ATOM 150 O ALA A 10 -12.286 0.824 -8.387 1.00 34.44 O ATOM 151 CB ALA A 10 -9.663 0.793 -10.404 1.00 71.31 C ATOM 0 H ALA A 10 -8.053 1.467 -8.670 1.00 65.03 H new ATOM 0 HA ALA A 10 -10.611 2.413 -9.380 1.00 33.01 H new ATOM 0 HB1 ALA A 10 -10.541 0.548 -11.002 1.00 71.31 H new ATOM 0 HB2 ALA A 10 -9.011 1.456 -10.972 1.00 71.31 H new ATOM 0 HB3 ALA A 10 -9.125 -0.122 -10.158 1.00 71.31 H new ATOM 157 N SER A 11 -10.541 -0.388 -7.647 1.00 64.41 N ATOM 158 CA SER A 11 -11.365 -1.304 -6.868 1.00 35.31 C ATOM 159 C SER A 11 -12.097 -0.562 -5.753 1.00 65.31 C ATOM 160 O SER A 11 -13.294 -0.758 -5.542 1.00 64.33 O ATOM 161 CB SER A 11 -10.504 -2.420 -6.274 1.00 21.23 C ATOM 162 OG SER A 11 -9.954 -3.237 -7.293 1.00 4.05 O ATOM 0 H SER A 11 -9.540 -0.580 -7.602 1.00 64.41 H new ATOM 0 HA SER A 11 -12.106 -1.744 -7.536 1.00 35.31 H new ATOM 0 HB2 SER A 11 -9.701 -1.986 -5.678 1.00 21.23 H new ATOM 0 HB3 SER A 11 -11.107 -3.029 -5.601 1.00 21.23 H new ATOM 0 HG SER A 11 -9.407 -3.942 -6.888 1.00 4.05 H new ATOM 168 N PHE A 12 -11.367 0.291 -5.042 1.00 32.03 N ATOM 169 CA PHE A 12 -11.945 1.063 -3.947 1.00 64.52 C ATOM 170 C PHE A 12 -12.882 2.143 -4.479 1.00 21.13 C ATOM 171 O PHE A 12 -13.818 2.559 -3.795 1.00 24.03 O ATOM 172 CB PHE A 12 -10.838 1.701 -3.106 1.00 24.24 C ATOM 173 CG PHE A 12 -10.333 0.812 -2.005 1.00 61.43 C ATOM 174 CD1 PHE A 12 -10.235 -0.558 -2.193 1.00 53.31 C ATOM 175 CD2 PHE A 12 -9.956 1.345 -0.783 1.00 44.05 C ATOM 176 CE1 PHE A 12 -9.772 -1.378 -1.182 1.00 20.11 C ATOM 177 CE2 PHE A 12 -9.491 0.530 0.231 1.00 31.43 C ATOM 178 CZ PHE A 12 -9.398 -0.834 0.031 1.00 13.23 C ATOM 0 H PHE A 12 -10.375 0.465 -5.204 1.00 32.03 H new ATOM 0 HA PHE A 12 -12.522 0.383 -3.320 1.00 64.52 H new ATOM 0 HB2 PHE A 12 -10.006 1.967 -3.757 1.00 24.24 H new ATOM 0 HB3 PHE A 12 -11.212 2.628 -2.671 1.00 24.24 H new ATOM 0 HD1 PHE A 12 -10.524 -0.989 -3.140 1.00 53.31 H new ATOM 0 HD2 PHE A 12 -10.026 2.410 -0.621 1.00 44.05 H new ATOM 0 HE1 PHE A 12 -9.703 -2.444 -1.340 1.00 20.11 H new ATOM 0 HE2 PHE A 12 -9.201 0.959 1.179 1.00 31.43 H new ATOM 0 HZ PHE A 12 -9.034 -1.473 0.822 1.00 13.23 H new ATOM 188 N ILE A 13 -12.623 2.593 -5.702 1.00 32.22 N ATOM 189 CA ILE A 13 -13.443 3.624 -6.325 1.00 73.14 C ATOM 190 C ILE A 13 -14.772 3.052 -6.808 1.00 50.30 C ATOM 191 O ILE A 13 -15.820 3.682 -6.664 1.00 31.23 O ATOM 192 CB ILE A 13 -12.716 4.278 -7.515 1.00 54.40 C ATOM 193 CG1 ILE A 13 -11.746 5.353 -7.020 1.00 31.35 C ATOM 194 CG2 ILE A 13 -13.723 4.874 -8.488 1.00 0.11 C ATOM 195 CD1 ILE A 13 -12.431 6.519 -6.342 1.00 3.01 C ATOM 0 H ILE A 13 -11.852 2.260 -6.281 1.00 32.22 H new ATOM 0 HA ILE A 13 -13.631 4.381 -5.564 1.00 73.14 H new ATOM 0 HB ILE A 13 -12.144 3.512 -8.038 1.00 54.40 H new ATOM 0 HG12 ILE A 13 -11.041 4.901 -6.323 1.00 31.35 H new ATOM 0 HG13 ILE A 13 -11.166 5.724 -7.865 1.00 31.35 H new ATOM 0 HG21 ILE A 13 -13.194 5.333 -9.324 1.00 0.11 H new ATOM 0 HG22 ILE A 13 -14.378 4.087 -8.861 1.00 0.11 H new ATOM 0 HG23 ILE A 13 -14.319 5.630 -7.977 1.00 0.11 H new ATOM 0 HD11 ILE A 13 -11.683 7.242 -6.017 1.00 3.01 H new ATOM 0 HD12 ILE A 13 -13.116 6.996 -7.043 1.00 3.01 H new ATOM 0 HD13 ILE A 13 -12.989 6.160 -5.477 1.00 3.01 H new ATOM 207 N VAL A 14 -14.721 1.854 -7.381 1.00 34.23 N ATOM 208 CA VAL A 14 -15.921 1.195 -7.882 1.00 73.23 C ATOM 209 C VAL A 14 -16.811 0.726 -6.736 1.00 64.13 C ATOM 210 O VAL A 14 -18.009 0.509 -6.916 1.00 12.43 O ATOM 211 CB VAL A 14 -15.569 -0.013 -8.771 1.00 43.31 C ATOM 212 CG1 VAL A 14 -16.833 -0.701 -9.263 1.00 23.44 C ATOM 213 CG2 VAL A 14 -14.700 0.423 -9.941 1.00 43.21 C ATOM 0 H VAL A 14 -13.862 1.320 -7.510 1.00 34.23 H new ATOM 0 HA VAL A 14 -16.460 1.931 -8.478 1.00 73.23 H new ATOM 0 HB VAL A 14 -15.004 -0.729 -8.174 1.00 43.31 H new ATOM 0 HG11 VAL A 14 -16.564 -1.552 -9.889 1.00 23.44 H new ATOM 0 HG12 VAL A 14 -17.414 -1.049 -8.409 1.00 23.44 H new ATOM 0 HG13 VAL A 14 -17.428 0.004 -9.844 1.00 23.44 H new ATOM 0 HG21 VAL A 14 -14.461 -0.443 -10.559 1.00 43.21 H new ATOM 0 HG22 VAL A 14 -15.238 1.158 -10.539 1.00 43.21 H new ATOM 0 HG23 VAL A 14 -13.778 0.866 -9.564 1.00 43.21 H new ATOM 223 N ARG A 15 -16.216 0.571 -5.558 1.00 4.30 N ATOM 224 CA ARG A 15 -16.954 0.127 -4.382 1.00 3.32 C ATOM 225 C ARG A 15 -17.701 1.291 -3.737 1.00 51.15 C ATOM 226 O ARG A 15 -18.833 1.136 -3.277 1.00 50.33 O ATOM 227 CB ARG A 15 -16.002 -0.507 -3.366 1.00 11.35 C ATOM 228 CG ARG A 15 -15.849 0.302 -2.087 1.00 74.54 C ATOM 229 CD ARG A 15 -14.907 -0.379 -1.107 1.00 61.11 C ATOM 230 NE ARG A 15 -15.611 -1.305 -0.224 1.00 60.22 N ATOM 231 CZ ARG A 15 -16.379 -0.916 0.787 1.00 12.12 C ATOM 232 NH1 ARG A 15 -16.542 0.375 1.042 1.00 43.11 N ATOM 233 NH2 ARG A 15 -16.987 -1.819 1.546 1.00 51.10 N ATOM 0 H ARG A 15 -15.225 0.746 -5.393 1.00 4.30 H new ATOM 0 HA ARG A 15 -17.683 -0.618 -4.701 1.00 3.32 H new ATOM 0 HB2 ARG A 15 -16.364 -1.504 -3.114 1.00 11.35 H new ATOM 0 HB3 ARG A 15 -15.022 -0.631 -3.827 1.00 11.35 H new ATOM 0 HG2 ARG A 15 -15.470 1.296 -2.327 1.00 74.54 H new ATOM 0 HG3 ARG A 15 -16.825 0.437 -1.621 1.00 74.54 H new ATOM 0 HD2 ARG A 15 -14.138 -0.919 -1.659 1.00 61.11 H new ATOM 0 HD3 ARG A 15 -14.398 0.377 -0.508 1.00 61.11 H new ATOM 0 HE ARG A 15 -15.507 -2.305 -0.393 1.00 60.22 H new ATOM 0 HH11 ARG A 15 -16.077 1.072 0.461 1.00 43.11 H new ATOM 0 HH12 ARG A 15 -17.133 0.671 1.819 1.00 43.11 H new ATOM 0 HH21 ARG A 15 -16.865 -2.813 1.353 1.00 51.10 H new ATOM 0 HH22 ARG A 15 -17.577 -1.519 2.322 1.00 51.10 H new ATOM 247 N CYS A 16 -17.061 2.455 -3.708 1.00 21.41 N ATOM 248 CA CYS A 16 -17.664 3.645 -3.119 1.00 33.32 C ATOM 249 C CYS A 16 -18.542 4.368 -4.134 1.00 54.53 C ATOM 250 O CYS A 16 -19.576 4.936 -3.783 1.00 12.11 O ATOM 251 CB CYS A 16 -16.579 4.589 -2.600 1.00 62.13 C ATOM 252 SG CYS A 16 -15.514 3.864 -1.332 1.00 21.33 S ATOM 0 H CYS A 16 -16.125 2.600 -4.086 1.00 21.41 H new ATOM 0 HA CYS A 16 -18.290 3.330 -2.284 1.00 33.32 H new ATOM 0 HB2 CYS A 16 -15.961 4.910 -3.438 1.00 62.13 H new ATOM 0 HB3 CYS A 16 -17.054 5.482 -2.193 1.00 62.13 H new ATOM 0 HG CYS A 16 -14.564 3.183 -1.901 1.00 21.33 H new ATOM 258 N ALA A 17 -18.122 4.345 -5.395 1.00 13.41 N ATOM 259 CA ALA A 17 -18.870 4.999 -6.462 1.00 14.04 C ATOM 260 C ALA A 17 -20.257 4.384 -6.615 1.00 55.54 C ATOM 261 O ALA A 17 -21.236 5.090 -6.861 1.00 72.12 O ATOM 262 CB ALA A 17 -18.104 4.912 -7.773 1.00 52.42 C ATOM 0 H ALA A 17 -17.268 3.880 -5.703 1.00 13.41 H new ATOM 0 HA ALA A 17 -18.994 6.049 -6.196 1.00 14.04 H new ATOM 0 HB1 ALA A 17 -18.674 5.404 -8.561 1.00 52.42 H new ATOM 0 HB2 ALA A 17 -17.138 5.404 -7.663 1.00 52.42 H new ATOM 0 HB3 ALA A 17 -17.951 3.865 -8.036 1.00 52.42 H new ATOM 268 N PHE A 18 -20.335 3.066 -6.470 1.00 22.20 N ATOM 269 CA PHE A 18 -21.603 2.356 -6.595 1.00 25.04 C ATOM 270 C PHE A 18 -22.479 2.588 -5.367 1.00 24.20 C ATOM 271 O PHE A 18 -23.694 2.742 -5.480 1.00 11.20 O ATOM 272 CB PHE A 18 -21.356 0.858 -6.784 1.00 20.34 C ATOM 273 CG PHE A 18 -22.491 0.144 -7.461 1.00 0.22 C ATOM 274 CD1 PHE A 18 -22.913 0.528 -8.724 1.00 20.04 C ATOM 275 CD2 PHE A 18 -23.136 -0.911 -6.835 1.00 5.40 C ATOM 276 CE1 PHE A 18 -23.958 -0.126 -9.348 1.00 64.44 C ATOM 277 CE2 PHE A 18 -24.181 -1.569 -7.455 1.00 64.12 C ATOM 278 CZ PHE A 18 -24.591 -1.177 -8.714 1.00 74.01 C ATOM 0 H PHE A 18 -19.535 2.467 -6.266 1.00 22.20 H new ATOM 0 HA PHE A 18 -22.124 2.744 -7.470 1.00 25.04 H new ATOM 0 HB2 PHE A 18 -20.448 0.719 -7.371 1.00 20.34 H new ATOM 0 HB3 PHE A 18 -21.179 0.401 -5.810 1.00 20.34 H new ATOM 0 HD1 PHE A 18 -22.420 1.347 -9.226 1.00 20.04 H new ATOM 0 HD2 PHE A 18 -22.818 -1.222 -5.851 1.00 5.40 H new ATOM 0 HE1 PHE A 18 -24.280 0.185 -10.331 1.00 64.44 H new ATOM 0 HE2 PHE A 18 -24.676 -2.389 -6.956 1.00 64.12 H new ATOM 0 HZ PHE A 18 -25.405 -1.692 -9.202 1.00 74.01 H new ATOM 288 N GLU A 19 -21.851 2.610 -4.195 1.00 72.11 N ATOM 289 CA GLU A 19 -22.574 2.821 -2.946 1.00 42.34 C ATOM 290 C GLU A 19 -22.937 4.293 -2.770 1.00 62.02 C ATOM 291 O GLU A 19 -23.922 4.626 -2.110 1.00 45.52 O ATOM 292 CB GLU A 19 -21.734 2.346 -1.759 1.00 13.03 C ATOM 293 CG GLU A 19 -22.217 2.879 -0.420 1.00 42.02 C ATOM 294 CD GLU A 19 -22.039 1.878 0.705 1.00 73.23 C ATOM 295 OE1 GLU A 19 -22.928 1.018 0.881 1.00 41.53 O ATOM 296 OE2 GLU A 19 -21.011 1.954 1.409 1.00 3.01 O ATOM 0 H GLU A 19 -20.845 2.484 -4.085 1.00 72.11 H new ATOM 0 HA GLU A 19 -23.495 2.240 -2.986 1.00 42.34 H new ATOM 0 HB2 GLU A 19 -21.743 1.256 -1.731 1.00 13.03 H new ATOM 0 HB3 GLU A 19 -20.699 2.653 -1.911 1.00 13.03 H new ATOM 0 HG2 GLU A 19 -21.672 3.792 -0.179 1.00 42.02 H new ATOM 0 HG3 GLU A 19 -23.270 3.148 -0.499 1.00 42.02 H new ATOM 303 N HIS A 20 -22.134 5.170 -3.365 1.00 23.23 N ATOM 304 CA HIS A 20 -22.370 6.606 -3.274 1.00 44.30 C ATOM 305 C HIS A 20 -23.592 7.009 -4.093 1.00 34.11 C ATOM 306 O HIS A 20 -24.338 7.911 -3.711 1.00 21.33 O ATOM 307 CB HIS A 20 -21.141 7.378 -3.757 1.00 71.34 C ATOM 308 CG HIS A 20 -21.247 8.858 -3.558 1.00 3.32 C ATOM 309 ND1 HIS A 20 -20.908 9.485 -2.377 1.00 64.50 N ATOM 310 CD2 HIS A 20 -21.655 9.838 -4.398 1.00 31.12 C ATOM 311 CE1 HIS A 20 -21.104 10.785 -2.499 1.00 14.22 C ATOM 312 NE2 HIS A 20 -21.557 11.026 -3.716 1.00 35.11 N ATOM 0 H HIS A 20 -21.315 4.911 -3.915 1.00 23.23 H new ATOM 0 HA HIS A 20 -22.557 6.853 -2.229 1.00 44.30 H new ATOM 0 HB2 HIS A 20 -20.261 7.011 -3.229 1.00 71.34 H new ATOM 0 HB3 HIS A 20 -20.986 7.172 -4.816 1.00 71.34 H new ATOM 0 HD2 HIS A 20 -21.994 9.710 -5.415 1.00 31.12 H new ATOM 0 HE1 HIS A 20 -20.924 11.526 -1.734 1.00 14.22 H new ATOM 0 HE2 HIS A 20 -21.795 11.945 -4.089 1.00 35.11 H new ATOM 320 N SER A 21 -23.791 6.335 -5.221 1.00 73.30 N ATOM 321 CA SER A 21 -24.921 6.625 -6.096 1.00 41.42 C ATOM 322 C SER A 21 -26.182 5.920 -5.607 1.00 54.13 C ATOM 323 O SER A 21 -27.286 6.455 -5.714 1.00 33.44 O ATOM 324 CB SER A 21 -24.606 6.196 -7.530 1.00 60.33 C ATOM 325 OG SER A 21 -23.386 6.763 -7.976 1.00 73.24 O ATOM 0 H SER A 21 -23.184 5.584 -5.551 1.00 73.30 H new ATOM 0 HA SER A 21 -25.097 7.701 -6.077 1.00 41.42 H new ATOM 0 HB2 SER A 21 -24.546 5.109 -7.583 1.00 60.33 H new ATOM 0 HB3 SER A 21 -25.416 6.503 -8.191 1.00 60.33 H new ATOM 0 HG SER A 21 -22.635 6.239 -7.627 1.00 73.24 H new ATOM 331 N ARG A 22 -26.010 4.716 -5.071 1.00 44.33 N ATOM 332 CA ARG A 22 -27.133 3.936 -4.567 1.00 12.21 C ATOM 333 C ARG A 22 -27.889 4.706 -3.488 1.00 3.24 C ATOM 334 O ARG A 22 -29.119 4.705 -3.456 1.00 74.44 O ATOM 335 CB ARG A 22 -26.643 2.600 -4.006 1.00 71.25 C ATOM 336 CG ARG A 22 -26.223 1.607 -5.078 1.00 51.33 C ATOM 337 CD ARG A 22 -27.228 0.473 -5.212 1.00 4.51 C ATOM 338 NE ARG A 22 -27.373 -0.279 -3.968 1.00 42.44 N ATOM 339 CZ ARG A 22 -28.403 -1.076 -3.708 1.00 23.12 C ATOM 340 NH1 ARG A 22 -29.372 -1.225 -4.600 1.00 15.24 N ATOM 341 NH2 ARG A 22 -28.464 -1.727 -2.553 1.00 63.23 N ATOM 0 H ARG A 22 -25.103 4.260 -4.975 1.00 44.33 H new ATOM 0 HA ARG A 22 -27.813 3.746 -5.398 1.00 12.21 H new ATOM 0 HB2 ARG A 22 -25.799 2.782 -3.341 1.00 71.25 H new ATOM 0 HB3 ARG A 22 -27.435 2.157 -3.402 1.00 71.25 H new ATOM 0 HG2 ARG A 22 -26.124 2.122 -6.034 1.00 51.33 H new ATOM 0 HG3 ARG A 22 -25.243 1.199 -4.833 1.00 51.33 H new ATOM 0 HD2 ARG A 22 -28.196 0.879 -5.505 1.00 4.51 H new ATOM 0 HD3 ARG A 22 -26.911 -0.201 -6.008 1.00 4.51 H new ATOM 0 HE ARG A 22 -26.644 -0.187 -3.261 1.00 42.44 H new ATOM 0 HH11 ARG A 22 -29.328 -0.727 -5.489 1.00 15.24 H new ATOM 0 HH12 ARG A 22 -30.162 -1.838 -4.397 1.00 15.24 H new ATOM 0 HH21 ARG A 22 -27.720 -1.615 -1.865 1.00 63.23 H new ATOM 0 HH22 ARG A 22 -29.255 -2.339 -2.354 1.00 63.23 H new ATOM 355 N ARG A 23 -27.143 5.362 -2.605 1.00 11.35 N ATOM 356 CA ARG A 23 -27.742 6.135 -1.523 1.00 32.21 C ATOM 357 C ARG A 23 -28.670 7.213 -2.074 1.00 51.42 C ATOM 358 O ARG A 23 -29.625 7.623 -1.414 1.00 20.34 O ATOM 359 CB ARG A 23 -26.653 6.776 -0.661 1.00 62.13 C ATOM 360 CG ARG A 23 -27.125 8.000 0.106 1.00 2.01 C ATOM 361 CD ARG A 23 -26.346 8.181 1.399 1.00 4.53 C ATOM 362 NE ARG A 23 -25.742 9.508 1.493 1.00 15.24 N ATOM 363 CZ ARG A 23 -24.804 9.828 2.377 1.00 65.30 C ATOM 364 NH1 ARG A 23 -24.362 8.921 3.238 1.00 73.24 N ATOM 365 NH2 ARG A 23 -24.303 11.057 2.400 1.00 34.45 N ATOM 0 H ARG A 23 -26.123 5.374 -2.617 1.00 11.35 H new ATOM 0 HA ARG A 23 -28.329 5.454 -0.907 1.00 32.21 H new ATOM 0 HB2 ARG A 23 -26.279 6.036 0.047 1.00 62.13 H new ATOM 0 HB3 ARG A 23 -25.816 7.058 -1.299 1.00 62.13 H new ATOM 0 HG2 ARG A 23 -27.010 8.887 -0.516 1.00 2.01 H new ATOM 0 HG3 ARG A 23 -28.187 7.903 0.330 1.00 2.01 H new ATOM 0 HD2 ARG A 23 -27.011 8.025 2.248 1.00 4.53 H new ATOM 0 HD3 ARG A 23 -25.566 7.422 1.461 1.00 4.53 H new ATOM 0 HE ARG A 23 -26.058 10.228 0.844 1.00 15.24 H new ATOM 0 HH11 ARG A 23 -24.743 7.975 3.222 1.00 73.24 H new ATOM 0 HH12 ARG A 23 -23.641 9.170 3.916 1.00 73.24 H new ATOM 0 HH21 ARG A 23 -24.638 11.757 1.738 1.00 34.45 H new ATOM 0 HH22 ARG A 23 -23.583 11.301 3.079 1.00 34.45 H new ATOM 379 N PHE A 24 -28.382 7.670 -3.289 1.00 33.14 N ATOM 380 CA PHE A 24 -29.190 8.702 -3.928 1.00 44.15 C ATOM 381 C PHE A 24 -30.428 8.096 -4.583 1.00 1.33 C ATOM 382 O PHE A 24 -31.517 8.668 -4.527 1.00 51.53 O ATOM 383 CB PHE A 24 -28.362 9.452 -4.974 1.00 64.22 C ATOM 384 CG PHE A 24 -29.000 10.728 -5.442 1.00 55.11 C ATOM 385 CD1 PHE A 24 -30.079 10.700 -6.311 1.00 50.35 C ATOM 386 CD2 PHE A 24 -28.523 11.956 -5.012 1.00 61.41 C ATOM 387 CE1 PHE A 24 -30.668 11.873 -6.744 1.00 51.31 C ATOM 388 CE2 PHE A 24 -29.108 13.132 -5.441 1.00 52.00 C ATOM 389 CZ PHE A 24 -30.183 13.091 -6.307 1.00 61.44 C ATOM 0 H PHE A 24 -27.596 7.342 -3.850 1.00 33.14 H new ATOM 0 HA PHE A 24 -29.514 9.403 -3.159 1.00 44.15 H new ATOM 0 HB2 PHE A 24 -27.381 9.678 -4.555 1.00 64.22 H new ATOM 0 HB3 PHE A 24 -28.200 8.800 -5.833 1.00 64.22 H new ATOM 0 HD1 PHE A 24 -30.464 9.751 -6.654 1.00 50.35 H new ATOM 0 HD2 PHE A 24 -27.684 11.994 -4.333 1.00 61.41 H new ATOM 0 HE1 PHE A 24 -31.507 11.838 -7.423 1.00 51.31 H new ATOM 0 HE2 PHE A 24 -28.725 14.082 -5.099 1.00 52.00 H new ATOM 0 HZ PHE A 24 -30.644 14.009 -6.642 1.00 61.44 H new ATOM 399 N THR A 25 -30.253 6.934 -5.204 1.00 32.24 N ATOM 400 CA THR A 25 -31.354 6.250 -5.870 1.00 53.32 C ATOM 401 C THR A 25 -32.118 5.359 -4.897 1.00 63.14 C ATOM 402 O THR A 25 -33.217 4.894 -5.198 1.00 34.51 O ATOM 403 CB THR A 25 -30.853 5.394 -7.048 1.00 60.23 C ATOM 404 OG1 THR A 25 -31.938 5.097 -7.935 1.00 23.14 O ATOM 405 CG2 THR A 25 -30.230 4.099 -6.549 1.00 72.32 C ATOM 0 H THR A 25 -29.359 6.447 -5.260 1.00 32.24 H new ATOM 0 HA THR A 25 -32.022 7.023 -6.250 1.00 53.32 H new ATOM 0 HB THR A 25 -30.092 5.962 -7.583 1.00 60.23 H new ATOM 0 HG1 THR A 25 -32.712 4.796 -7.415 1.00 23.14 H new ATOM 0 HG21 THR A 25 -29.883 3.511 -7.399 1.00 72.32 H new ATOM 0 HG22 THR A 25 -29.386 4.328 -5.898 1.00 72.32 H new ATOM 0 HG23 THR A 25 -30.973 3.529 -5.992 1.00 72.32 H new TER 413 THR A 25