USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 Set 1.1: A 9 HIS : no HE2:sc= -2.24 K(o=-5,f=-1.2) USER MOD Set 1.2: A 12 HIS : no HD1:sc= -2.74 K(o=-5,f=-1.2) USER MOD Single : A 1 ASP N :NH3+ -171:sc= 0 (180deg=-0.0729) USER MOD Single : A 4 HIS : no HD1:sc= -0.0164 X(o=-0.016,f=-0.016) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -150:sc= -0.176 (180deg=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -16.528 8.266 -1.304 1.00 0.00 N ATOM 2 CA ASP A 1 -16.431 8.975 -0.040 1.00 0.00 C ATOM 3 C ASP A 1 -15.598 8.147 0.942 1.00 0.00 C ATOM 4 O ASP A 1 -14.675 8.665 1.568 1.00 0.00 O ATOM 5 CB ASP A 1 -17.813 9.191 0.578 1.00 0.00 C ATOM 6 CG ASP A 1 -18.316 10.636 0.553 1.00 0.00 C ATOM 7 OD1 ASP A 1 -18.214 11.365 1.551 1.00 0.00 O ATOM 8 OD2 ASP A 1 -18.835 11.013 -0.566 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.959 8.887 -2.018 1.00 0.00 H new ATOM 0 H2 ASP A 1 -15.577 7.985 -1.618 1.00 0.00 H new ATOM 0 H3 ASP A 1 -17.117 7.418 -1.182 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.966 9.942 -0.231 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -18.532 8.563 0.051 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.789 8.849 1.613 1.00 0.00 H new ATOM 14 N ALA A 2 -15.955 6.875 1.045 1.00 0.00 N ATOM 15 CA ALA A 2 -15.253 5.971 1.939 1.00 0.00 C ATOM 16 C ALA A 2 -14.096 5.312 1.185 1.00 0.00 C ATOM 17 O ALA A 2 -13.286 4.602 1.781 1.00 0.00 O ATOM 18 CB ALA A 2 -16.237 4.947 2.507 1.00 0.00 C ATOM 0 H ALA A 2 -16.722 6.449 0.524 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.829 6.517 2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.710 4.269 3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.023 5.464 3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.681 4.377 1.691 1.00 0.00 H new ATOM 24 N GLY A 3 -14.055 5.569 -0.114 1.00 0.00 N ATOM 25 CA GLY A 3 -13.011 5.009 -0.955 1.00 0.00 C ATOM 26 C GLY A 3 -11.668 5.696 -0.693 1.00 0.00 C ATOM 27 O GLY A 3 -10.662 5.357 -1.314 1.00 0.00 O ATOM 0 H GLY A 3 -14.728 6.158 -0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.920 3.940 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.284 5.124 -2.004 1.00 0.00 H new ATOM 31 N HIS A 4 -11.697 6.651 0.226 1.00 0.00 N ATOM 32 CA HIS A 4 -10.496 7.388 0.577 1.00 0.00 C ATOM 33 C HIS A 4 -9.613 6.529 1.485 1.00 0.00 C ATOM 34 O HIS A 4 -8.410 6.761 1.587 1.00 0.00 O ATOM 35 CB HIS A 4 -10.851 8.739 1.201 1.00 0.00 C ATOM 36 CG HIS A 4 -9.658 9.514 1.709 1.00 0.00 C ATOM 37 ND1 HIS A 4 -9.503 9.862 3.040 1.00 0.00 N ATOM 38 CD2 HIS A 4 -8.566 10.001 1.053 1.00 0.00 C ATOM 39 CE1 HIS A 4 -8.366 10.528 3.167 1.00 0.00 C ATOM 40 NE2 HIS A 4 -7.787 10.615 1.935 1.00 0.00 N ATOM 0 H HIS A 4 -12.534 6.931 0.738 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.924 7.608 -0.324 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -11.375 9.343 0.460 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.543 8.575 2.027 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.369 9.904 -0.004 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.967 10.932 4.086 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.901 11.076 1.726 1.00 0.00 H new ATOM 48 N GLY A 5 -10.247 5.555 2.122 1.00 0.00 N ATOM 49 CA GLY A 5 -9.534 4.661 3.019 1.00 0.00 C ATOM 50 C GLY A 5 -8.682 3.662 2.233 1.00 0.00 C ATOM 51 O GLY A 5 -7.774 3.044 2.788 1.00 0.00 O ATOM 0 H GLY A 5 -11.245 5.365 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.897 5.241 3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.246 4.124 3.645 1.00 0.00 H new ATOM 55 N GLN A 6 -9.007 3.532 0.956 1.00 0.00 N ATOM 56 CA GLN A 6 -8.283 2.618 0.088 1.00 0.00 C ATOM 57 C GLN A 6 -6.830 3.074 -0.068 1.00 0.00 C ATOM 58 O GLN A 6 -5.973 2.294 -0.482 1.00 0.00 O ATOM 59 CB GLN A 6 -8.968 2.496 -1.273 1.00 0.00 C ATOM 60 CG GLN A 6 -9.327 1.040 -1.578 1.00 0.00 C ATOM 61 CD GLN A 6 -9.970 0.911 -2.961 1.00 0.00 C ATOM 62 OE1 GLN A 6 -9.311 0.674 -3.960 1.00 0.00 O ATOM 63 NE2 GLN A 6 -11.289 1.078 -2.962 1.00 0.00 N ATOM 0 H GLN A 6 -9.762 4.044 0.501 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.286 1.630 0.549 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.870 3.107 -1.286 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.310 2.883 -2.051 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.430 0.423 -1.531 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.012 0.664 -0.818 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.779 1.274 -2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.811 1.010 -3.836 1.00 0.00 H new ATOM 72 N ILE A 7 -6.599 4.334 0.271 1.00 0.00 N ATOM 73 CA ILE A 7 -5.265 4.901 0.172 1.00 0.00 C ATOM 74 C ILE A 7 -4.350 4.224 1.195 1.00 0.00 C ATOM 75 O ILE A 7 -3.127 4.306 1.090 1.00 0.00 O ATOM 76 CB ILE A 7 -5.319 6.424 0.311 1.00 0.00 C ATOM 77 CG1 ILE A 7 -4.150 7.084 -0.422 1.00 0.00 C ATOM 78 CG2 ILE A 7 -5.382 6.840 1.782 1.00 0.00 C ATOM 79 CD1 ILE A 7 -4.535 8.473 -0.932 1.00 0.00 C ATOM 0 H ILE A 7 -7.312 4.977 0.614 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.841 4.707 -0.814 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.236 6.777 -0.162 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.294 7.164 0.249 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.842 6.458 -1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.420 7.927 1.851 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.275 6.416 2.242 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.497 6.474 2.302 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.685 8.919 -1.449 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.375 8.388 -1.621 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.819 9.104 -0.090 1.00 0.00 H new ATOM 91 N SER A 8 -4.979 3.570 2.161 1.00 0.00 N ATOM 92 CA SER A 8 -4.237 2.878 3.202 1.00 0.00 C ATOM 93 C SER A 8 -3.694 1.552 2.664 1.00 0.00 C ATOM 94 O SER A 8 -2.745 0.997 3.216 1.00 0.00 O ATOM 95 CB SER A 8 -5.112 2.634 4.433 1.00 0.00 C ATOM 96 OG SER A 8 -5.116 3.752 5.315 1.00 0.00 O ATOM 0 H SER A 8 -5.993 3.505 2.245 1.00 0.00 H new ATOM 0 HA SER A 8 -3.401 3.509 3.504 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.132 2.419 4.116 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.752 1.754 4.965 1.00 0.00 H new ATOM 0 HG SER A 8 -5.687 3.557 6.087 1.00 0.00 H new ATOM 102 N HIS A 9 -4.320 1.083 1.595 1.00 0.00 N ATOM 103 CA HIS A 9 -3.911 -0.167 0.977 1.00 0.00 C ATOM 104 C HIS A 9 -2.643 0.059 0.152 1.00 0.00 C ATOM 105 O HIS A 9 -1.985 -0.898 -0.256 1.00 0.00 O ATOM 106 CB HIS A 9 -5.055 -0.766 0.156 1.00 0.00 C ATOM 107 CG HIS A 9 -4.698 -2.055 -0.544 1.00 0.00 C ATOM 108 ND1 HIS A 9 -5.166 -2.378 -1.806 1.00 0.00 N ATOM 109 CD2 HIS A 9 -3.915 -3.098 -0.146 1.00 0.00 C ATOM 110 CE1 HIS A 9 -4.681 -3.563 -2.142 1.00 0.00 C ATOM 111 NE2 HIS A 9 -3.905 -4.009 -1.111 1.00 0.00 N ATOM 0 H HIS A 9 -5.107 1.546 1.141 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.674 -0.899 1.749 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.906 -0.945 0.814 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.375 -0.037 -0.588 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -5.781 -1.801 -2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.391 -3.171 0.796 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.867 -4.085 -3.069 1.00 0.00 H new ATOM 119 N LYS A 10 -2.338 1.328 -0.070 1.00 0.00 N ATOM 120 CA LYS A 10 -1.160 1.692 -0.838 1.00 0.00 C ATOM 121 C LYS A 10 0.095 1.287 -0.063 1.00 0.00 C ATOM 122 O LYS A 10 1.180 1.195 -0.635 1.00 0.00 O ATOM 123 CB LYS A 10 -1.200 3.175 -1.212 1.00 0.00 C ATOM 124 CG LYS A 10 -0.483 4.025 -0.161 1.00 0.00 C ATOM 125 CD LYS A 10 -0.480 5.502 -0.560 1.00 0.00 C ATOM 126 CE LYS A 10 0.775 6.207 -0.040 1.00 0.00 C ATOM 127 NZ LYS A 10 0.908 7.547 -0.654 1.00 0.00 N ATOM 0 H LYS A 10 -2.887 2.118 0.269 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.140 1.150 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.731 3.321 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.235 3.502 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.974 3.906 0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.542 3.675 -0.042 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.527 5.589 -1.645 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.368 5.992 -0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.724 6.301 1.045 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.657 5.607 -0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.764 8.012 -0.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.979 7.450 -1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.075 8.122 -0.416 1.00 0.00 H new ATOM 140 N ARG A 11 -0.095 1.055 1.227 1.00 0.00 N ATOM 141 CA ARG A 11 1.010 0.662 2.087 1.00 0.00 C ATOM 142 C ARG A 11 1.546 -0.708 1.669 1.00 0.00 C ATOM 143 O ARG A 11 2.618 -1.120 2.110 1.00 0.00 O ATOM 144 CB ARG A 11 0.573 0.606 3.552 1.00 0.00 C ATOM 145 CG ARG A 11 -0.360 -0.580 3.801 1.00 0.00 C ATOM 146 CD ARG A 11 -1.043 -0.465 5.166 1.00 0.00 C ATOM 147 NE ARG A 11 -1.431 -1.807 5.654 1.00 0.00 N ATOM 148 CZ ARG A 11 -2.568 -2.442 5.299 1.00 0.00 C ATOM 149 NH1 ARG A 11 -3.441 -1.861 4.450 1.00 0.00 N ATOM 150 NH2 ARG A 11 -2.813 -3.640 5.796 1.00 0.00 N ATOM 0 H ARG A 11 -0.996 1.131 1.698 1.00 0.00 H new ATOM 0 HA ARG A 11 1.795 1.410 1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.450 0.524 4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.067 1.534 3.820 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.115 -0.625 3.016 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.207 -1.510 3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.370 0.010 5.880 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.925 0.171 5.088 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.800 -2.282 6.299 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.244 -0.935 4.071 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.298 -2.348 4.187 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.148 -4.072 6.438 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.667 -4.134 5.538 1.00 0.00 H new ATOM 163 N HIS A 12 0.777 -1.376 0.823 1.00 0.00 N ATOM 164 CA HIS A 12 1.161 -2.692 0.340 1.00 0.00 C ATOM 165 C HIS A 12 2.356 -2.561 -0.607 1.00 0.00 C ATOM 166 O HIS A 12 3.016 -3.552 -0.918 1.00 0.00 O ATOM 167 CB HIS A 12 -0.031 -3.404 -0.303 1.00 0.00 C ATOM 168 CG HIS A 12 -0.966 -4.054 0.688 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.282 -3.481 1.907 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.651 -5.232 0.626 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.119 -4.288 2.544 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.346 -5.371 1.749 1.00 0.00 N ATOM 0 H HIS A 12 -0.111 -1.031 0.459 1.00 0.00 H new ATOM 0 HA HIS A 12 1.472 -3.315 1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.593 -2.684 -0.899 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.341 -4.165 -0.989 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.631 -5.932 -0.196 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.546 -4.117 3.521 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.951 -6.160 1.979 1.00 0.00 H new ATOM 180 N LYS A 13 2.597 -1.332 -1.039 1.00 0.00 N ATOM 181 CA LYS A 13 3.700 -1.060 -1.943 1.00 0.00 C ATOM 182 C LYS A 13 5.023 -1.215 -1.190 1.00 0.00 C ATOM 183 O LYS A 13 6.063 -1.462 -1.798 1.00 0.00 O ATOM 184 CB LYS A 13 3.527 0.309 -2.605 1.00 0.00 C ATOM 185 CG LYS A 13 2.865 0.175 -3.977 1.00 0.00 C ATOM 186 CD LYS A 13 1.348 0.349 -3.875 1.00 0.00 C ATOM 187 CE LYS A 13 0.649 -0.205 -5.118 1.00 0.00 C ATOM 188 NZ LYS A 13 0.074 0.896 -5.923 1.00 0.00 N ATOM 0 H LYS A 13 2.047 -0.513 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 13 3.710 -1.784 -2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.921 0.952 -1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.499 0.791 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.275 0.922 -4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.095 -0.802 -4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.978 -0.163 -2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.106 1.405 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.360 -0.771 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.139 -0.897 -4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.397 0.503 -6.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.619 1.419 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.833 1.541 -6.222 1.00 0.00 H new ATOM 201 N THR A 14 4.939 -1.065 0.124 1.00 0.00 N ATOM 202 CA THR A 14 6.117 -1.186 0.968 1.00 0.00 C ATOM 203 C THR A 14 6.517 -2.655 1.118 1.00 0.00 C ATOM 204 O THR A 14 7.675 -2.961 1.396 1.00 0.00 O ATOM 205 CB THR A 14 5.814 -0.499 2.301 1.00 0.00 C ATOM 206 OG1 THR A 14 5.721 0.883 1.966 1.00 0.00 O ATOM 207 CG2 THR A 14 6.993 -0.567 3.275 1.00 0.00 C ATOM 0 H THR A 14 4.074 -0.861 0.625 1.00 0.00 H new ATOM 0 HA THR A 14 6.979 -0.692 0.519 1.00 0.00 H new ATOM 0 HB THR A 14 4.938 -0.961 2.757 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.524 1.403 2.773 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.726 -0.065 4.205 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.234 -1.610 3.482 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.859 -0.075 2.833 1.00 0.00 H new ATOM 215 N ASP A 15 5.536 -3.524 0.927 1.00 0.00 N ATOM 216 CA ASP A 15 5.771 -4.954 1.038 1.00 0.00 C ATOM 217 C ASP A 15 6.523 -5.440 -0.202 1.00 0.00 C ATOM 218 O ASP A 15 7.262 -6.422 -0.139 1.00 0.00 O ATOM 219 CB ASP A 15 4.452 -5.724 1.123 1.00 0.00 C ATOM 220 CG ASP A 15 3.788 -5.720 2.501 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.464 -5.807 3.537 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.502 -5.622 2.487 1.00 0.00 O ATOM 0 H ASP A 15 4.577 -3.266 0.696 1.00 0.00 H new ATOM 0 HA ASP A 15 6.351 -5.131 1.944 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.755 -5.302 0.399 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.632 -6.757 0.826 1.00 0.00 H new ATOM 228 N SER A 16 6.310 -4.731 -1.301 1.00 0.00 N ATOM 229 CA SER A 16 6.959 -5.078 -2.553 1.00 0.00 C ATOM 230 C SER A 16 8.431 -4.663 -2.512 1.00 0.00 C ATOM 231 O SER A 16 9.251 -5.196 -3.258 1.00 0.00 O ATOM 232 CB SER A 16 6.254 -4.418 -3.740 1.00 0.00 C ATOM 233 OG SER A 16 6.372 -5.193 -4.929 1.00 0.00 O ATOM 0 H SER A 16 5.697 -3.917 -1.350 1.00 0.00 H new ATOM 0 HA SER A 16 6.896 -6.158 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.200 -4.277 -3.503 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.678 -3.428 -3.909 1.00 0.00 H new ATOM 0 HG SER A 16 5.908 -4.739 -5.663 1.00 0.00 H new ATOM 239 N PHE A 17 8.722 -3.715 -1.634 1.00 0.00 N ATOM 240 CA PHE A 17 10.080 -3.223 -1.486 1.00 0.00 C ATOM 241 C PHE A 17 10.951 -4.232 -0.735 1.00 0.00 C ATOM 242 O PHE A 17 12.174 -4.219 -0.864 1.00 0.00 O ATOM 243 CB PHE A 17 10.001 -1.929 -0.672 1.00 0.00 C ATOM 244 CG PHE A 17 9.995 -0.658 -1.523 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.147 -0.215 -2.093 1.00 0.00 C ATOM 246 CD2 PHE A 17 8.835 0.030 -1.710 1.00 0.00 C ATOM 247 CE1 PHE A 17 11.140 0.965 -2.883 1.00 0.00 C ATOM 248 CE2 PHE A 17 8.829 1.210 -2.499 1.00 0.00 C ATOM 249 CZ PHE A 17 9.982 1.653 -3.069 1.00 0.00 C ATOM 0 H PHE A 17 8.039 -3.274 -1.017 1.00 0.00 H new ATOM 0 HA PHE A 17 10.525 -3.060 -2.467 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.098 -1.950 -0.062 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.848 -1.891 0.014 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.067 -0.760 -1.945 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.919 -0.322 -1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.055 1.316 -3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.909 1.756 -2.647 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.978 2.551 -3.669 1.00 0.00 H new ATOM 259 N VAL A 18 10.286 -5.081 0.035 1.00 0.00 N ATOM 260 CA VAL A 18 10.984 -6.095 0.806 1.00 0.00 C ATOM 261 C VAL A 18 11.648 -7.089 -0.147 1.00 0.00 C ATOM 262 O VAL A 18 12.691 -7.660 0.171 1.00 0.00 O ATOM 263 CB VAL A 18 10.018 -6.762 1.787 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.772 -7.647 2.783 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.168 -5.719 2.516 1.00 0.00 C ATOM 0 H VAL A 18 9.272 -5.087 0.141 1.00 0.00 H new ATOM 0 HA VAL A 18 11.775 -5.642 1.404 1.00 0.00 H new ATOM 0 HB VAL A 18 9.346 -7.400 1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.062 -8.109 3.469 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.313 -8.424 2.243 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.479 -7.039 3.348 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.490 -6.220 3.207 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.818 -5.044 3.072 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.589 -5.149 1.789 1.00 0.00 H new ATOM 275 N GLY A 19 11.017 -7.267 -1.299 1.00 0.00 N ATOM 276 CA GLY A 19 11.535 -8.182 -2.303 1.00 0.00 C ATOM 277 C GLY A 19 12.599 -7.504 -3.167 1.00 0.00 C ATOM 278 O GLY A 19 13.178 -8.132 -4.052 1.00 0.00 O ATOM 0 H GLY A 19 10.152 -6.793 -1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.962 -9.058 -1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.719 -8.534 -2.934 1.00 0.00 H new ATOM 282 N LEU A 20 12.827 -6.231 -2.879 1.00 0.00 N ATOM 283 CA LEU A 20 13.812 -5.461 -3.618 1.00 0.00 C ATOM 284 C LEU A 20 15.173 -5.588 -2.931 1.00 0.00 C ATOM 285 O LEU A 20 16.211 -5.407 -3.565 1.00 0.00 O ATOM 286 CB LEU A 20 13.342 -4.014 -3.792 1.00 0.00 C ATOM 287 CG LEU A 20 13.151 -3.539 -5.233 1.00 0.00 C ATOM 288 CD1 LEU A 20 14.490 -3.474 -5.971 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.134 -4.414 -5.969 1.00 0.00 C ATOM 0 H LEU A 20 12.346 -5.714 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 20 13.926 -5.857 -4.627 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.397 -3.894 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.064 -3.358 -3.307 1.00 0.00 H new ATOM 0 HG LEU A 20 12.747 -2.527 -5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.326 -3.133 -6.993 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.154 -2.778 -5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.945 -4.464 -5.987 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.017 -4.054 -6.991 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.486 -5.446 -5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.174 -4.366 -5.455 1.00 0.00 H new ATOM 301 N MET A 21 15.123 -5.896 -1.644 1.00 0.00 N ATOM 302 CA MET A 21 16.340 -6.049 -0.864 1.00 0.00 C ATOM 303 C MET A 21 17.052 -7.357 -1.209 1.00 0.00 C ATOM 304 O MET A 21 18.252 -7.495 -0.978 1.00 0.00 O ATOM 305 CB MET A 21 15.995 -6.032 0.628 1.00 0.00 C ATOM 306 CG MET A 21 16.987 -5.169 1.410 1.00 0.00 C ATOM 307 SD MET A 21 18.302 -6.187 2.060 1.00 0.00 S ATOM 308 CE MET A 21 17.403 -7.097 3.305 1.00 0.00 C ATOM 0 H MET A 21 14.260 -6.044 -1.121 1.00 0.00 H new ATOM 0 HA MET A 21 17.008 -5.221 -1.101 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.985 -5.647 0.767 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.005 -7.049 1.019 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.401 -4.397 0.761 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.474 -4.659 2.225 1.00 0.00 H new ATOM 0 HE1 MET A 21 18.075 -7.354 4.124 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.586 -6.484 3.685 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.999 -8.010 2.867 1.00 0.00 H new TER 318 MET A 21