USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0532 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 177:sc= -0.3 USER MOD Single : A 7 THR OG1 : rot 98:sc= 1.01 USER MOD Single : A 10 SER OG : rot 85:sc= 1.24 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0533 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0189 K(o=-0.019,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.294 2.900 -8.114 1.00 0.00 N ATOM 2 CA GLY A 1 15.844 3.111 -8.549 1.00 0.00 C ATOM 3 C GLY A 1 15.346 4.497 -8.779 1.00 0.00 C ATOM 4 O GLY A 1 14.493 4.730 -9.613 1.00 0.00 O ATOM 0 H1 GLY A 1 17.477 1.883 -7.998 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.933 3.287 -8.837 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.460 3.387 -7.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.694 2.552 -9.472 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.205 2.655 -7.793 1.00 0.00 H new ATOM 10 N SER A 2 15.859 5.450 -8.050 1.00 0.00 N ATOM 11 CA SER A 2 15.404 6.857 -8.231 1.00 0.00 C ATOM 12 C SER A 2 13.950 6.984 -7.773 1.00 0.00 C ATOM 13 O SER A 2 13.426 6.124 -7.093 1.00 0.00 O ATOM 14 CB SER A 2 15.508 7.246 -9.706 1.00 0.00 C ATOM 15 OG SER A 2 15.662 8.656 -9.811 1.00 0.00 O ATOM 0 H SER A 2 16.575 5.314 -7.336 1.00 0.00 H new ATOM 0 HA SER A 2 16.034 7.520 -7.637 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.356 6.741 -10.168 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.615 6.925 -10.242 1.00 0.00 H new ATOM 0 HG SER A 2 15.731 8.908 -10.756 1.00 0.00 H new ATOM 21 N GLU A 3 13.292 8.049 -8.142 1.00 0.00 N ATOM 22 CA GLU A 3 11.872 8.225 -7.730 1.00 0.00 C ATOM 23 C GLU A 3 11.002 7.209 -8.471 1.00 0.00 C ATOM 24 O GLU A 3 9.861 6.981 -8.119 1.00 0.00 O ATOM 25 CB GLU A 3 11.412 9.642 -8.073 1.00 0.00 C ATOM 26 CG GLU A 3 11.580 9.882 -9.574 1.00 0.00 C ATOM 27 CD GLU A 3 10.265 10.399 -10.161 1.00 0.00 C ATOM 28 OE1 GLU A 3 9.446 9.578 -10.540 1.00 0.00 O ATOM 29 OE2 GLU A 3 10.100 11.606 -10.223 1.00 0.00 O ATOM 0 H GLU A 3 13.677 8.804 -8.710 1.00 0.00 H new ATOM 0 HA GLU A 3 11.781 8.068 -6.655 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.369 9.777 -7.787 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.994 10.371 -7.510 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.377 10.604 -9.750 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.873 8.957 -10.070 1.00 0.00 H new ATOM 36 N LYS A 4 11.531 6.593 -9.493 1.00 0.00 N ATOM 37 CA LYS A 4 10.735 5.589 -10.251 1.00 0.00 C ATOM 38 C LYS A 4 10.544 4.340 -9.389 1.00 0.00 C ATOM 39 O LYS A 4 9.444 4.010 -8.991 1.00 0.00 O ATOM 40 CB LYS A 4 11.472 5.219 -11.540 1.00 0.00 C ATOM 41 CG LYS A 4 10.803 5.915 -12.727 1.00 0.00 C ATOM 42 CD LYS A 4 11.055 7.420 -12.643 1.00 0.00 C ATOM 43 CE LYS A 4 10.219 8.138 -13.704 1.00 0.00 C ATOM 44 NZ LYS A 4 10.995 8.226 -14.973 1.00 0.00 N ATOM 0 H LYS A 4 12.480 6.742 -9.835 1.00 0.00 H new ATOM 0 HA LYS A 4 9.761 6.009 -10.503 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.518 5.517 -11.472 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.457 4.138 -11.683 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.198 5.521 -13.663 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.732 5.714 -12.724 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.796 7.788 -11.650 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.114 7.631 -12.795 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.286 7.600 -13.872 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.953 9.137 -13.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.427 8.714 -15.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.874 8.757 -14.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.227 7.268 -15.305 1.00 0.00 H new ATOM 58 N MET A 5 11.608 3.643 -9.091 1.00 0.00 N ATOM 59 CA MET A 5 11.480 2.422 -8.247 1.00 0.00 C ATOM 60 C MET A 5 10.933 2.817 -6.875 1.00 0.00 C ATOM 61 O MET A 5 10.316 2.027 -6.188 1.00 0.00 O ATOM 62 CB MET A 5 12.852 1.762 -8.083 1.00 0.00 C ATOM 63 CG MET A 5 12.669 0.314 -7.624 1.00 0.00 C ATOM 64 SD MET A 5 14.023 -0.146 -6.515 1.00 0.00 S ATOM 65 CE MET A 5 13.735 -1.932 -6.542 1.00 0.00 C ATOM 0 H MET A 5 12.556 3.866 -9.395 1.00 0.00 H new ATOM 0 HA MET A 5 10.800 1.717 -8.724 1.00 0.00 H new ATOM 0 HB2 MET A 5 13.396 1.790 -9.027 1.00 0.00 H new ATOM 0 HB3 MET A 5 13.448 2.313 -7.355 1.00 0.00 H new ATOM 0 HG2 MET A 5 11.713 0.202 -7.113 1.00 0.00 H new ATOM 0 HG3 MET A 5 12.650 -0.352 -8.487 1.00 0.00 H new ATOM 0 HE1 MET A 5 14.472 -2.429 -5.911 1.00 0.00 H new ATOM 0 HE2 MET A 5 12.734 -2.145 -6.167 1.00 0.00 H new ATOM 0 HE3 MET A 5 13.825 -2.300 -7.564 1.00 0.00 H new ATOM 75 N SER A 6 11.149 4.039 -6.473 1.00 0.00 N ATOM 76 CA SER A 6 10.638 4.489 -5.147 1.00 0.00 C ATOM 77 C SER A 6 9.124 4.696 -5.234 1.00 0.00 C ATOM 78 O SER A 6 8.404 4.510 -4.272 1.00 0.00 O ATOM 79 CB SER A 6 11.316 5.805 -4.761 1.00 0.00 C ATOM 80 OG SER A 6 10.447 6.890 -5.065 1.00 0.00 O ATOM 0 H SER A 6 11.657 4.746 -7.005 1.00 0.00 H new ATOM 0 HA SER A 6 10.859 3.735 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.557 5.805 -3.698 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.256 5.915 -5.301 1.00 0.00 H new ATOM 0 HG SER A 6 10.858 7.730 -4.773 1.00 0.00 H new ATOM 86 N THR A 7 8.636 5.074 -6.384 1.00 0.00 N ATOM 87 CA THR A 7 7.170 5.287 -6.539 1.00 0.00 C ATOM 88 C THR A 7 6.488 3.931 -6.710 1.00 0.00 C ATOM 89 O THR A 7 5.307 3.779 -6.466 1.00 0.00 O ATOM 90 CB THR A 7 6.909 6.150 -7.775 1.00 0.00 C ATOM 91 OG1 THR A 7 7.537 7.414 -7.611 1.00 0.00 O ATOM 92 CG2 THR A 7 5.403 6.346 -7.955 1.00 0.00 C ATOM 0 H THR A 7 9.190 5.244 -7.223 1.00 0.00 H new ATOM 0 HA THR A 7 6.773 5.791 -5.658 1.00 0.00 H new ATOM 0 HB THR A 7 7.316 5.654 -8.656 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.400 7.413 -8.075 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.219 6.961 -8.836 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.923 5.376 -8.083 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.993 6.841 -7.075 1.00 0.00 H new ATOM 100 N ALA A 8 7.230 2.941 -7.119 1.00 0.00 N ATOM 101 CA ALA A 8 6.640 1.592 -7.296 1.00 0.00 C ATOM 102 C ALA A 8 6.558 0.924 -5.928 1.00 0.00 C ATOM 103 O ALA A 8 5.608 0.237 -5.608 1.00 0.00 O ATOM 104 CB ALA A 8 7.532 0.767 -8.225 1.00 0.00 C ATOM 0 H ALA A 8 8.224 3.011 -7.338 1.00 0.00 H new ATOM 0 HA ALA A 8 5.645 1.665 -7.735 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.101 -0.225 -8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.606 1.262 -9.193 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.526 0.675 -7.788 1.00 0.00 H new ATOM 110 N ILE A 9 7.550 1.142 -5.112 1.00 0.00 N ATOM 111 CA ILE A 9 7.539 0.542 -3.756 1.00 0.00 C ATOM 112 C ILE A 9 6.414 1.185 -2.945 1.00 0.00 C ATOM 113 O ILE A 9 5.740 0.535 -2.171 1.00 0.00 O ATOM 114 CB ILE A 9 8.884 0.797 -3.072 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.176 2.299 -3.060 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.989 0.072 -3.840 1.00 0.00 C ATOM 117 CD1 ILE A 9 10.384 2.577 -2.161 1.00 0.00 C ATOM 0 H ILE A 9 8.368 1.711 -5.329 1.00 0.00 H new ATOM 0 HA ILE A 9 7.376 -0.534 -3.824 1.00 0.00 H new ATOM 0 HB ILE A 9 8.846 0.426 -2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.374 2.650 -4.073 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.306 2.847 -2.698 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.948 0.252 -3.354 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.783 -0.998 -3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.025 0.444 -4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.592 3.647 -2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.168 2.241 -1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.253 2.041 -2.543 1.00 0.00 H new ATOM 129 N SER A 10 6.199 2.460 -3.128 1.00 0.00 N ATOM 130 CA SER A 10 5.110 3.148 -2.381 1.00 0.00 C ATOM 131 C SER A 10 3.761 2.614 -2.863 1.00 0.00 C ATOM 132 O SER A 10 2.843 2.425 -2.090 1.00 0.00 O ATOM 133 CB SER A 10 5.183 4.654 -2.639 1.00 0.00 C ATOM 134 OG SER A 10 6.519 5.098 -2.452 1.00 0.00 O ATOM 0 H SER A 10 6.732 3.054 -3.763 1.00 0.00 H new ATOM 0 HA SER A 10 5.222 2.960 -1.313 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.852 4.877 -3.653 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.513 5.184 -1.961 1.00 0.00 H new ATOM 0 HG SER A 10 7.026 4.968 -3.280 1.00 0.00 H new ATOM 140 N VAL A 11 3.634 2.367 -4.138 1.00 0.00 N ATOM 141 CA VAL A 11 2.347 1.841 -4.673 1.00 0.00 C ATOM 142 C VAL A 11 2.020 0.511 -3.989 1.00 0.00 C ATOM 143 O VAL A 11 0.881 0.234 -3.666 1.00 0.00 O ATOM 144 CB VAL A 11 2.476 1.628 -6.183 1.00 0.00 C ATOM 145 CG1 VAL A 11 1.207 0.965 -6.722 1.00 0.00 C ATOM 146 CG2 VAL A 11 2.672 2.980 -6.872 1.00 0.00 C ATOM 0 H VAL A 11 4.367 2.507 -4.833 1.00 0.00 H new ATOM 0 HA VAL A 11 1.547 2.554 -4.476 1.00 0.00 H new ATOM 0 HB VAL A 11 3.333 0.985 -6.384 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.303 0.815 -7.797 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.064 0.001 -6.233 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.348 1.605 -6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.764 2.830 -7.948 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.814 3.621 -6.667 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.577 3.454 -6.493 1.00 0.00 H new ATOM 156 N LEU A 12 3.006 -0.314 -3.759 1.00 0.00 N ATOM 157 CA LEU A 12 2.740 -1.618 -3.087 1.00 0.00 C ATOM 158 C LEU A 12 2.177 -1.355 -1.687 1.00 0.00 C ATOM 159 O LEU A 12 1.213 -1.966 -1.267 1.00 0.00 O ATOM 160 CB LEU A 12 4.044 -2.413 -2.973 1.00 0.00 C ATOM 161 CG LEU A 12 4.195 -3.326 -4.191 1.00 0.00 C ATOM 162 CD1 LEU A 12 5.679 -3.617 -4.426 1.00 0.00 C ATOM 163 CD2 LEU A 12 3.453 -4.640 -3.937 1.00 0.00 C ATOM 0 H LEU A 12 3.981 -0.142 -4.006 1.00 0.00 H new ATOM 0 HA LEU A 12 2.020 -2.191 -3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.893 -1.732 -2.909 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.041 -3.007 -2.059 1.00 0.00 H new ATOM 0 HG LEU A 12 3.776 -2.835 -5.069 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.789 -4.268 -5.294 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.209 -2.682 -4.604 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.097 -4.109 -3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.560 -5.292 -4.804 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.874 -5.132 -3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.396 -4.434 -3.766 1.00 0.00 H new ATOM 175 N LEU A 13 2.772 -0.446 -0.965 1.00 0.00 N ATOM 176 CA LEU A 13 2.272 -0.136 0.408 1.00 0.00 C ATOM 177 C LEU A 13 0.883 0.495 0.305 1.00 0.00 C ATOM 178 O LEU A 13 0.085 0.415 1.217 1.00 0.00 O ATOM 179 CB LEU A 13 3.220 0.847 1.109 1.00 0.00 C ATOM 180 CG LEU A 13 4.639 0.708 0.550 1.00 0.00 C ATOM 181 CD1 LEU A 13 5.625 1.405 1.484 1.00 0.00 C ATOM 182 CD2 LEU A 13 5.003 -0.775 0.435 1.00 0.00 C ATOM 0 H LEU A 13 3.582 0.096 -1.264 1.00 0.00 H new ATOM 0 HA LEU A 13 2.224 -1.059 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.865 1.868 0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.224 0.656 2.182 1.00 0.00 H new ATOM 0 HG LEU A 13 4.686 1.169 -0.437 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.635 1.306 1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.368 2.461 1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.577 0.946 2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.013 -0.872 0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.955 -1.239 1.420 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.300 -1.271 -0.234 1.00 0.00 H new ATOM 194 N ALA A 14 0.593 1.122 -0.801 1.00 0.00 N ATOM 195 CA ALA A 14 -0.742 1.761 -0.971 1.00 0.00 C ATOM 196 C ALA A 14 -1.838 0.753 -0.614 1.00 0.00 C ATOM 197 O ALA A 14 -2.476 0.851 0.418 1.00 0.00 O ATOM 198 CB ALA A 14 -0.908 2.206 -2.427 1.00 0.00 C ATOM 0 H ALA A 14 1.224 1.220 -1.596 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.820 2.628 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.884 2.674 -2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.126 2.922 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.832 1.339 -3.083 1.00 0.00 H new ATOM 204 N GLN A 15 -2.061 -0.218 -1.455 1.00 0.00 N ATOM 205 CA GLN A 15 -3.112 -1.231 -1.159 1.00 0.00 C ATOM 206 C GLN A 15 -2.794 -1.921 0.169 1.00 0.00 C ATOM 207 O GLN A 15 -3.677 -2.255 0.933 1.00 0.00 O ATOM 208 CB GLN A 15 -3.148 -2.274 -2.280 1.00 0.00 C ATOM 209 CG GLN A 15 -1.904 -3.162 -2.191 1.00 0.00 C ATOM 210 CD GLN A 15 -1.905 -4.155 -3.355 1.00 0.00 C ATOM 211 OE1 GLN A 15 -2.341 -5.279 -3.209 1.00 0.00 O ATOM 212 NE2 GLN A 15 -1.430 -3.784 -4.512 1.00 0.00 N ATOM 0 H GLN A 15 -1.561 -0.354 -2.334 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.082 -0.739 -1.091 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.049 -2.882 -2.197 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.186 -1.779 -3.251 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.003 -2.549 -2.222 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.893 -3.697 -1.242 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.064 -2.840 -4.634 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.425 -4.438 -5.295 1.00 0.00 H new ATOM 221 N ALA A 16 -1.538 -2.141 0.447 1.00 0.00 N ATOM 222 CA ALA A 16 -1.164 -2.812 1.724 1.00 0.00 C ATOM 223 C ALA A 16 -1.896 -2.143 2.891 1.00 0.00 C ATOM 224 O ALA A 16 -2.329 -2.797 3.818 1.00 0.00 O ATOM 225 CB ALA A 16 0.348 -2.700 1.932 1.00 0.00 C ATOM 0 H ALA A 16 -0.755 -1.885 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.448 -3.863 1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.624 -3.190 2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.866 -3.181 1.102 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.632 -1.649 1.976 1.00 0.00 H new ATOM 231 N VAL A 17 -2.039 -0.846 2.854 1.00 0.00 N ATOM 232 CA VAL A 17 -2.743 -0.143 3.964 1.00 0.00 C ATOM 233 C VAL A 17 -4.257 -0.261 3.771 1.00 0.00 C ATOM 234 O VAL A 17 -5.005 -0.379 4.719 1.00 0.00 O ATOM 235 CB VAL A 17 -2.343 1.334 3.968 1.00 0.00 C ATOM 236 CG1 VAL A 17 -3.279 2.116 4.893 1.00 0.00 C ATOM 237 CG2 VAL A 17 -0.904 1.466 4.471 1.00 0.00 C ATOM 0 H VAL A 17 -1.699 -0.244 2.104 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.464 -0.599 4.914 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.416 1.734 2.957 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.993 3.168 4.895 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.305 2.020 4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.206 1.718 5.905 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.615 2.517 4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.834 1.066 5.483 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.236 0.909 3.814 1.00 0.00 H new ATOM 247 N PHE A 18 -4.712 -0.226 2.550 1.00 0.00 N ATOM 248 CA PHE A 18 -6.178 -0.333 2.291 1.00 0.00 C ATOM 249 C PHE A 18 -6.755 -1.518 3.071 1.00 0.00 C ATOM 250 O PHE A 18 -7.667 -1.370 3.865 1.00 0.00 O ATOM 251 CB PHE A 18 -6.415 -0.539 0.795 1.00 0.00 C ATOM 252 CG PHE A 18 -7.544 0.350 0.337 1.00 0.00 C ATOM 253 CD1 PHE A 18 -8.577 0.685 1.223 1.00 0.00 C ATOM 254 CD2 PHE A 18 -7.560 0.842 -0.974 1.00 0.00 C ATOM 255 CE1 PHE A 18 -9.624 1.510 0.796 1.00 0.00 C ATOM 256 CE2 PHE A 18 -8.608 1.667 -1.399 1.00 0.00 C ATOM 257 CZ PHE A 18 -9.639 2.001 -0.514 1.00 0.00 C ATOM 0 H PHE A 18 -4.132 -0.128 1.717 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.671 0.583 2.615 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.507 -0.309 0.237 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.656 -1.583 0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.565 0.307 2.235 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.764 0.585 -1.657 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.421 1.768 1.478 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.621 2.046 -2.410 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.447 2.638 -0.842 1.00 0.00 H new ATOM 267 N LEU A 19 -6.232 -2.695 2.857 1.00 0.00 N ATOM 268 CA LEU A 19 -6.753 -3.879 3.596 1.00 0.00 C ATOM 269 C LEU A 19 -6.557 -3.647 5.093 1.00 0.00 C ATOM 270 O LEU A 19 -7.313 -4.128 5.914 1.00 0.00 O ATOM 271 CB LEU A 19 -5.988 -5.134 3.166 1.00 0.00 C ATOM 272 CG LEU A 19 -4.560 -5.076 3.713 1.00 0.00 C ATOM 273 CD1 LEU A 19 -4.482 -5.852 5.030 1.00 0.00 C ATOM 274 CD2 LEU A 19 -3.601 -5.703 2.698 1.00 0.00 C ATOM 0 H LEU A 19 -5.471 -2.887 2.206 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.812 -4.017 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.494 -6.026 3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.969 -5.206 2.079 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.282 -4.037 3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.464 -5.809 5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.165 -5.409 5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.761 -6.891 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.583 -5.663 3.086 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.882 -6.742 2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.654 -5.152 1.759 1.00 0.00 H new ATOM 286 N LEU A 20 -5.548 -2.901 5.449 1.00 0.00 N ATOM 287 CA LEU A 20 -5.293 -2.620 6.888 1.00 0.00 C ATOM 288 C LEU A 20 -6.445 -1.787 7.449 1.00 0.00 C ATOM 289 O LEU A 20 -6.783 -1.876 8.613 1.00 0.00 O ATOM 290 CB LEU A 20 -3.984 -1.843 7.025 1.00 0.00 C ATOM 291 CG LEU A 20 -3.106 -2.510 8.083 1.00 0.00 C ATOM 292 CD1 LEU A 20 -3.931 -2.757 9.347 1.00 0.00 C ATOM 293 CD2 LEU A 20 -2.589 -3.846 7.546 1.00 0.00 C ATOM 0 H LEU A 20 -4.887 -2.472 4.801 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.219 -3.557 7.441 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.463 -1.816 6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.189 -0.810 7.305 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.263 -1.860 8.319 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.306 -3.233 10.102 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.303 -1.807 9.730 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.773 -3.408 9.111 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.962 -4.323 8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.433 -4.495 7.312 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.003 -3.673 6.643 1.00 0.00 H new ATOM 305 N LEU A 21 -7.056 -0.981 6.624 1.00 0.00 N ATOM 306 CA LEU A 21 -8.192 -0.144 7.099 1.00 0.00 C ATOM 307 C LEU A 21 -9.399 -1.044 7.353 1.00 0.00 C ATOM 308 O LEU A 21 -10.008 -1.005 8.403 1.00 0.00 O ATOM 309 CB LEU A 21 -8.550 0.894 6.032 1.00 0.00 C ATOM 310 CG LEU A 21 -7.282 1.354 5.308 1.00 0.00 C ATOM 311 CD1 LEU A 21 -7.581 2.633 4.524 1.00 0.00 C ATOM 312 CD2 LEU A 21 -6.176 1.631 6.331 1.00 0.00 C ATOM 0 H LEU A 21 -6.816 -0.867 5.639 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.909 0.369 8.018 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.253 0.466 5.317 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.046 1.748 6.494 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.953 0.573 4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.679 2.962 4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.366 2.437 3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.911 3.412 5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.275 1.958 5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.503 2.411 7.018 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.962 0.721 6.891 1.00 0.00 H new ATOM 324 N THR A 22 -9.749 -1.855 6.396 1.00 0.00 N ATOM 325 CA THR A 22 -10.918 -2.759 6.579 1.00 0.00 C ATOM 326 C THR A 22 -10.541 -3.899 7.531 1.00 0.00 C ATOM 327 O THR A 22 -11.369 -4.707 7.902 1.00 0.00 O ATOM 328 CB THR A 22 -11.331 -3.337 5.224 1.00 0.00 C ATOM 329 OG1 THR A 22 -10.167 -3.658 4.473 1.00 0.00 O ATOM 330 CG2 THR A 22 -12.167 -2.306 4.462 1.00 0.00 C ATOM 0 H THR A 22 -9.277 -1.932 5.495 1.00 0.00 H new ATOM 0 HA THR A 22 -11.750 -2.196 7.002 1.00 0.00 H new ATOM 0 HB THR A 22 -11.923 -4.239 5.377 1.00 0.00 H new ATOM 0 HG1 THR A 22 -10.430 -4.030 3.605 1.00 0.00 H new ATOM 0 HG21 THR A 22 -12.461 -2.718 3.497 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.059 -2.062 5.039 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.577 -1.403 4.306 1.00 0.00 H new ATOM 338 N SER A 23 -9.300 -3.971 7.929 1.00 0.00 N ATOM 339 CA SER A 23 -8.877 -5.061 8.854 1.00 0.00 C ATOM 340 C SER A 23 -9.161 -4.650 10.301 1.00 0.00 C ATOM 341 O SER A 23 -9.931 -5.283 10.997 1.00 0.00 O ATOM 342 CB SER A 23 -7.380 -5.319 8.687 1.00 0.00 C ATOM 343 OG SER A 23 -7.180 -6.656 8.248 1.00 0.00 O ATOM 0 H SER A 23 -8.562 -3.323 7.654 1.00 0.00 H new ATOM 0 HA SER A 23 -9.434 -5.968 8.619 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.957 -4.620 7.965 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.863 -5.153 9.632 1.00 0.00 H new ATOM 0 HG SER A 23 -6.221 -6.824 8.138 1.00 0.00 H new ATOM 349 N GLN A 24 -8.543 -3.597 10.763 1.00 0.00 N ATOM 350 CA GLN A 24 -8.771 -3.150 12.161 1.00 0.00 C ATOM 351 C GLN A 24 -10.150 -2.482 12.259 1.00 0.00 C ATOM 352 O GLN A 24 -10.833 -2.597 13.258 1.00 0.00 O ATOM 353 CB GLN A 24 -7.650 -2.166 12.551 1.00 0.00 C ATOM 354 CG GLN A 24 -8.187 -1.066 13.469 1.00 0.00 C ATOM 355 CD GLN A 24 -7.017 -0.330 14.126 1.00 0.00 C ATOM 356 OE1 GLN A 24 -5.872 -0.691 13.934 1.00 0.00 O ATOM 357 NE2 GLN A 24 -7.257 0.695 14.896 1.00 0.00 N ATOM 0 H GLN A 24 -7.888 -3.027 10.228 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.752 -3.998 12.846 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.846 -2.704 13.053 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.223 -1.720 11.653 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.795 -0.366 12.897 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.833 -1.499 14.233 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.218 0.998 15.057 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.484 1.194 15.337 1.00 0.00 H new ATOM 366 N ARG A 25 -10.564 -1.791 11.229 1.00 0.00 N ATOM 367 CA ARG A 25 -11.894 -1.122 11.261 1.00 0.00 C ATOM 368 C ARG A 25 -12.114 -0.478 12.631 1.00 0.00 C ATOM 369 O ARG A 25 -12.959 -0.966 13.364 1.00 0.00 O ATOM 370 CB ARG A 25 -12.982 -2.162 10.999 1.00 0.00 C ATOM 371 CG ARG A 25 -14.357 -1.552 11.281 1.00 0.00 C ATOM 372 CD ARG A 25 -15.262 -1.753 10.066 1.00 0.00 C ATOM 373 NE ARG A 25 -16.689 -1.663 10.488 1.00 0.00 N ATOM 374 CZ ARG A 25 -17.624 -1.476 9.595 1.00 0.00 C ATOM 375 NH1 ARG A 25 -17.575 -0.438 8.804 1.00 0.00 N ATOM 376 NH2 ARG A 25 -18.608 -2.328 9.492 1.00 0.00 N ATOM 377 OXT ARG A 25 -11.433 0.490 12.924 1.00 0.00 O ATOM 0 H ARG A 25 -10.036 -1.662 10.366 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.935 -0.348 10.494 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.930 -2.504 9.965 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.824 -3.035 11.632 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -14.801 -2.020 12.160 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.257 -0.489 11.502 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -15.047 -0.998 9.310 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -15.067 -2.724 9.611 1.00 0.00 H new ATOM 0 HE ARG A 25 -16.935 -1.747 11.474 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.806 0.228 8.883 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -18.306 -0.293 8.107 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -18.647 -3.139 10.109 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -19.338 -2.182 8.795 1.00 0.00 H new TER 391 ARG A 25