USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 148 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 ALA N :NH3+ -120:sc= 0.0837 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -144:sc= -0.196 (180deg=-1.17) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0138 X(o=-0.014,f=-0.45) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -120:sc= -1.87! (180deg=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.987 6.457 -6.387 1.00 0.00 N ATOM 2 CA ALA A 1 11.599 6.128 -5.103 1.00 0.00 C ATOM 3 C ALA A 1 10.564 6.090 -4.003 1.00 0.00 C ATOM 4 O ALA A 1 9.368 6.336 -4.216 1.00 0.00 O ATOM 5 CB ALA A 1 12.711 7.158 -4.839 1.00 0.00 C ATOM 0 H1 ALA A 1 11.151 5.680 -7.059 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.964 6.594 -6.259 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.409 7.332 -6.759 1.00 0.00 H new ATOM 0 HA ALA A 1 12.037 5.130 -5.126 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.190 6.940 -3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.452 7.106 -5.637 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.280 8.159 -4.809 1.00 0.00 H new ATOM 13 N LEU A 2 11.007 5.759 -2.805 1.00 0.00 N ATOM 14 CA LEU A 2 10.108 5.574 -1.666 1.00 0.00 C ATOM 15 C LEU A 2 8.997 4.613 -2.019 1.00 0.00 C ATOM 16 O LEU A 2 7.833 4.755 -1.620 1.00 0.00 O ATOM 17 CB LEU A 2 9.563 6.947 -1.181 1.00 0.00 C ATOM 18 CG LEU A 2 10.596 8.069 -0.884 1.00 0.00 C ATOM 19 CD1 LEU A 2 10.351 9.340 -1.713 1.00 0.00 C ATOM 20 CD2 LEU A 2 10.585 8.416 0.611 1.00 0.00 C ATOM 0 H LEU A 2 11.992 5.610 -2.588 1.00 0.00 H new ATOM 0 HA LEU A 2 10.665 5.133 -0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.871 7.319 -1.937 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.983 6.776 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 2 11.573 7.680 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.103 10.088 -1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.417 9.100 -2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.359 9.734 -1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.313 9.203 0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.591 8.761 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.843 7.531 1.192 1.00 0.00 H new ATOM 32 N ASP A 3 9.357 3.585 -2.771 1.00 0.00 N ATOM 33 CA ASP A 3 8.394 2.614 -3.281 1.00 0.00 C ATOM 34 C ASP A 3 8.036 1.557 -2.263 1.00 0.00 C ATOM 35 O ASP A 3 7.093 0.767 -2.463 1.00 0.00 O ATOM 36 CB ASP A 3 8.936 1.977 -4.592 1.00 0.00 C ATOM 37 CG ASP A 3 8.051 2.113 -5.839 1.00 0.00 C ATOM 38 OD1 ASP A 3 6.988 1.254 -5.832 1.00 0.00 O ATOM 39 OD2 ASP A 3 8.294 2.895 -6.747 1.00 0.00 O ATOM 0 H ASP A 3 10.321 3.398 -3.046 1.00 0.00 H new ATOM 0 HA ASP A 3 7.468 3.147 -3.497 1.00 0.00 H new ATOM 0 HB2 ASP A 3 9.906 2.423 -4.812 1.00 0.00 H new ATOM 0 HB3 ASP A 3 9.107 0.916 -4.410 1.00 0.00 H new ATOM 44 N LYS A 4 8.769 1.488 -1.169 1.00 0.00 N ATOM 45 CA LYS A 4 8.451 0.569 -0.079 1.00 0.00 C ATOM 46 C LYS A 4 7.329 1.108 0.776 1.00 0.00 C ATOM 47 O LYS A 4 6.520 0.360 1.345 1.00 0.00 O ATOM 48 CB LYS A 4 9.732 0.326 0.767 1.00 0.00 C ATOM 49 CG LYS A 4 10.518 -0.940 0.345 1.00 0.00 C ATOM 50 CD LYS A 4 10.170 -2.210 1.128 1.00 0.00 C ATOM 51 CE LYS A 4 10.966 -3.390 0.554 1.00 0.00 C ATOM 52 NZ LYS A 4 10.686 -3.515 -0.887 1.00 0.00 N ATOM 0 H LYS A 4 9.597 2.060 -1.005 1.00 0.00 H new ATOM 0 HA LYS A 4 8.110 -0.379 -0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.385 1.195 0.682 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.453 0.238 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.339 -1.124 -0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.584 -0.742 0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.405 -2.077 2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.101 -2.411 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.033 -3.236 0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.694 -4.311 1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.669 -4.521 -1.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.763 -3.086 -1.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.428 -3.027 -1.428 1.00 0.00 H new ATOM 66 N LEU A 5 7.270 2.421 0.898 1.00 0.00 N ATOM 67 CA LEU A 5 6.256 3.076 1.722 1.00 0.00 C ATOM 68 C LEU A 5 4.977 3.300 0.952 1.00 0.00 C ATOM 69 O LEU A 5 3.873 3.347 1.517 1.00 0.00 O ATOM 70 CB LEU A 5 6.802 4.418 2.289 1.00 0.00 C ATOM 71 CG LEU A 5 7.416 4.414 3.715 1.00 0.00 C ATOM 72 CD1 LEU A 5 6.597 3.501 4.639 1.00 0.00 C ATOM 73 CD2 LEU A 5 8.889 3.975 3.726 1.00 0.00 C ATOM 0 H LEU A 5 7.914 3.063 0.436 1.00 0.00 H new ATOM 0 HA LEU A 5 6.024 2.414 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.562 4.786 1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.986 5.141 2.279 1.00 0.00 H new ATOM 0 HG LEU A 5 7.381 5.441 4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.036 3.505 5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.571 3.864 4.693 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.602 2.485 4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.266 3.991 4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.971 2.965 3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.477 4.657 3.112 1.00 0.00 H new ATOM 85 N LYS A 6 5.097 3.468 -0.351 1.00 0.00 N ATOM 86 CA LYS A 6 3.934 3.661 -1.216 1.00 0.00 C ATOM 87 C LYS A 6 3.215 2.360 -1.475 1.00 0.00 C ATOM 88 O LYS A 6 1.977 2.277 -1.441 1.00 0.00 O ATOM 89 CB LYS A 6 4.402 4.325 -2.542 1.00 0.00 C ATOM 90 CG LYS A 6 5.120 5.680 -2.317 1.00 0.00 C ATOM 91 CD LYS A 6 6.131 6.062 -3.402 1.00 0.00 C ATOM 92 CE LYS A 6 5.637 7.315 -4.135 1.00 0.00 C ATOM 93 NZ LYS A 6 6.002 7.225 -5.560 1.00 0.00 N ATOM 0 H LYS A 6 5.991 3.476 -0.842 1.00 0.00 H new ATOM 0 HA LYS A 6 3.219 4.315 -0.717 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.075 3.645 -3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.539 4.480 -3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.368 6.466 -2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.635 5.647 -1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.108 6.249 -2.956 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.254 5.239 -4.106 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.556 7.408 -4.030 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.078 8.207 -3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.667 8.074 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.036 7.155 -5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.561 6.382 -5.979 1.00 0.00 H new ATOM 107 N GLU A 7 3.974 1.318 -1.757 1.00 0.00 N ATOM 108 CA GLU A 7 3.415 -0.024 -1.903 1.00 0.00 C ATOM 109 C GLU A 7 2.809 -0.513 -0.608 1.00 0.00 C ATOM 110 O GLU A 7 1.942 -1.404 -0.592 1.00 0.00 O ATOM 111 CB GLU A 7 4.542 -0.976 -2.391 1.00 0.00 C ATOM 112 CG GLU A 7 4.893 -0.950 -3.916 1.00 0.00 C ATOM 113 CD GLU A 7 3.761 -0.721 -4.920 1.00 0.00 C ATOM 114 OE1 GLU A 7 3.156 -1.868 -5.336 1.00 0.00 O ATOM 115 OE2 GLU A 7 3.432 0.391 -5.311 1.00 0.00 O ATOM 0 H GLU A 7 4.984 1.370 -1.891 1.00 0.00 H new ATOM 0 HA GLU A 7 2.609 -0.004 -2.636 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.448 -0.741 -1.832 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.260 -1.995 -2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.638 -0.170 -4.072 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.369 -1.899 -4.163 1.00 0.00 H new ATOM 122 N PHE A 8 3.251 0.042 0.505 1.00 0.00 N ATOM 123 CA PHE A 8 2.728 -0.321 1.820 1.00 0.00 C ATOM 124 C PHE A 8 1.281 0.086 1.964 1.00 0.00 C ATOM 125 O PHE A 8 0.447 -0.634 2.530 1.00 0.00 O ATOM 126 CB PHE A 8 3.556 0.388 2.936 1.00 0.00 C ATOM 127 CG PHE A 8 3.184 0.066 4.391 1.00 0.00 C ATOM 128 CD1 PHE A 8 2.200 -0.878 4.695 1.00 0.00 C ATOM 129 CD2 PHE A 8 3.800 0.778 5.429 1.00 0.00 C ATOM 130 CE1 PHE A 8 1.831 -1.102 6.019 1.00 0.00 C ATOM 131 CE2 PHE A 8 3.430 0.554 6.751 1.00 0.00 C ATOM 132 CZ PHE A 8 2.446 -0.387 7.046 1.00 0.00 C ATOM 0 H PHE A 8 3.980 0.755 0.529 1.00 0.00 H new ATOM 0 HA PHE A 8 2.805 -1.404 1.919 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.606 0.135 2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.465 1.465 2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 8 1.724 -1.435 3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.566 1.504 5.201 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.068 -1.830 6.251 1.00 0.00 H new ATOM 0 HE2 PHE A 8 3.905 1.108 7.547 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.159 -0.563 8.072 1.00 0.00 H new ATOM 142 N GLY A 9 0.966 1.273 1.476 1.00 0.00 N ATOM 143 CA GLY A 9 -0.394 1.800 1.532 1.00 0.00 C ATOM 144 C GLY A 9 -1.342 1.060 0.618 1.00 0.00 C ATOM 145 O GLY A 9 -2.573 1.113 0.785 1.00 0.00 O ATOM 0 H GLY A 9 1.638 1.898 1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.761 1.739 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.382 2.855 1.260 1.00 0.00 H new ATOM 149 N ASN A 10 -0.809 0.380 -0.379 1.00 0.00 N ATOM 150 CA ASN A 10 -1.608 -0.464 -1.266 1.00 0.00 C ATOM 151 C ASN A 10 -2.001 -1.772 -0.621 1.00 0.00 C ATOM 152 O ASN A 10 -2.918 -2.470 -1.086 1.00 0.00 O ATOM 153 CB ASN A 10 -0.800 -0.723 -2.574 1.00 0.00 C ATOM 154 CG ASN A 10 -1.534 -1.416 -3.726 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.741 -1.610 -3.708 1.00 0.00 O ATOM 156 ND2 ASN A 10 -0.847 -1.813 -4.763 1.00 0.00 N ATOM 0 H ASN A 10 0.186 0.392 -0.602 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.536 0.061 -1.491 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.430 0.236 -2.938 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.072 -1.325 -2.319 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.318 -2.276 -5.540 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.161 -1.660 -4.796 1.00 0.00 H new ATOM 163 N THR A 11 -1.312 -2.152 0.436 1.00 0.00 N ATOM 164 CA THR A 11 -1.680 -3.319 1.233 1.00 0.00 C ATOM 165 C THR A 11 -2.845 -2.994 2.141 1.00 0.00 C ATOM 166 O THR A 11 -3.823 -3.744 2.259 1.00 0.00 O ATOM 167 CB THR A 11 -0.456 -3.807 2.079 1.00 0.00 C ATOM 168 OG1 THR A 11 0.323 -4.745 1.349 1.00 0.00 O ATOM 169 CG2 THR A 11 -0.789 -4.532 3.403 1.00 0.00 C ATOM 0 H THR A 11 -0.481 -1.665 0.772 1.00 0.00 H new ATOM 0 HA THR A 11 -1.980 -4.119 0.556 1.00 0.00 H new ATOM 0 HB THR A 11 0.057 -2.872 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.083 -5.035 1.896 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.136 -4.823 3.901 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.356 -3.864 4.051 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.382 -5.422 3.191 1.00 0.00 H new ATOM 177 N LEU A 12 -2.737 -1.872 2.828 1.00 0.00 N ATOM 178 CA LEU A 12 -3.817 -1.349 3.659 1.00 0.00 C ATOM 179 C LEU A 12 -5.127 -1.267 2.907 1.00 0.00 C ATOM 180 O LEU A 12 -6.186 -1.691 3.395 1.00 0.00 O ATOM 181 CB LEU A 12 -3.427 0.049 4.227 1.00 0.00 C ATOM 182 CG LEU A 12 -4.463 0.796 5.110 1.00 0.00 C ATOM 183 CD1 LEU A 12 -3.833 1.177 6.456 1.00 0.00 C ATOM 184 CD2 LEU A 12 -5.027 2.054 4.427 1.00 0.00 C ATOM 0 H LEU A 12 -1.898 -1.293 2.829 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.963 -2.046 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.516 -0.072 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.181 0.694 3.384 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.296 0.111 5.268 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.569 1.700 7.067 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.507 0.275 6.974 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.975 1.827 6.285 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.746 2.536 5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.213 2.746 4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.522 1.772 3.498 1.00 0.00 H new ATOM 196 N GLU A 13 -5.085 -0.697 1.718 1.00 0.00 N ATOM 197 CA GLU A 13 -6.287 -0.481 0.915 1.00 0.00 C ATOM 198 C GLU A 13 -6.867 -1.802 0.464 1.00 0.00 C ATOM 199 O GLU A 13 -8.074 -2.064 0.552 1.00 0.00 O ATOM 200 CB GLU A 13 -5.915 0.414 -0.300 1.00 0.00 C ATOM 201 CG GLU A 13 -5.694 1.939 -0.025 1.00 0.00 C ATOM 202 CD GLU A 13 -4.454 2.614 -0.615 1.00 0.00 C ATOM 203 OE1 GLU A 13 -3.793 2.118 -1.518 1.00 0.00 O ATOM 204 OE2 GLU A 13 -4.158 3.814 -0.043 1.00 0.00 O ATOM 0 H GLU A 13 -4.225 -0.370 1.278 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.049 0.020 1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.004 0.016 -0.746 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.704 0.316 -1.046 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.570 2.473 -0.394 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.666 2.081 1.055 1.00 0.00 H new ATOM 211 N ASP A 14 -6.005 -2.655 -0.059 1.00 0.00 N ATOM 212 CA ASP A 14 -6.371 -4.022 -0.416 1.00 0.00 C ATOM 213 C ASP A 14 -7.015 -4.756 0.739 1.00 0.00 C ATOM 214 O ASP A 14 -7.822 -5.684 0.544 1.00 0.00 O ATOM 215 CB ASP A 14 -5.126 -4.780 -0.960 1.00 0.00 C ATOM 216 CG ASP A 14 -5.022 -4.937 -2.483 1.00 0.00 C ATOM 217 OD1 ASP A 14 -5.672 -6.048 -2.947 1.00 0.00 O ATOM 218 OD2 ASP A 14 -4.437 -4.138 -3.199 1.00 0.00 O ATOM 0 H ASP A 14 -5.030 -2.424 -0.250 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.121 -3.979 -1.206 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.233 -4.262 -0.610 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.112 -5.775 -0.514 1.00 0.00 H new ATOM 223 N LYS A 15 -6.694 -4.365 1.956 1.00 0.00 N ATOM 224 CA LYS A 15 -7.146 -5.072 3.150 1.00 0.00 C ATOM 225 C LYS A 15 -8.624 -4.874 3.386 1.00 0.00 C ATOM 226 O LYS A 15 -9.337 -5.773 3.860 1.00 0.00 O ATOM 227 CB LYS A 15 -6.317 -4.592 4.380 1.00 0.00 C ATOM 228 CG LYS A 15 -7.143 -3.691 5.335 1.00 0.00 C ATOM 229 CD LYS A 15 -6.614 -3.614 6.769 1.00 0.00 C ATOM 230 CE LYS A 15 -5.778 -4.865 7.068 1.00 0.00 C ATOM 231 NZ LYS A 15 -6.615 -6.066 6.898 1.00 0.00 N ATOM 0 H LYS A 15 -6.113 -3.550 2.151 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.987 -6.140 3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.951 -5.460 4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.442 -4.043 4.033 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.176 -2.683 4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.169 -4.059 5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.007 -2.718 6.897 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.444 -3.541 7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.919 -4.910 6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.388 -4.821 8.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.658 -6.589 7.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.575 -5.783 6.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.203 -6.675 6.163 1.00 0.00 H new ATOM 245 N ALA A 16 -9.117 -3.695 3.058 1.00 0.00 N ATOM 246 CA ALA A 16 -10.522 -3.356 3.267 1.00 0.00 C ATOM 247 C ALA A 16 -11.086 -2.622 2.072 1.00 0.00 C ATOM 248 O ALA A 16 -11.840 -1.647 2.191 1.00 0.00 O ATOM 249 CB ALA A 16 -10.621 -2.543 4.569 1.00 0.00 C ATOM 0 H ALA A 16 -8.564 -2.946 2.642 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.127 -4.257 3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.661 -2.275 4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.249 -3.141 5.401 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.023 -1.636 4.478 1.00 0.00 H new ATOM 255 N ARG A 17 -10.738 -3.098 0.891 1.00 0.00 N ATOM 256 CA ARG A 17 -11.294 -2.574 -0.354 1.00 0.00 C ATOM 257 C ARG A 17 -11.364 -3.649 -1.412 1.00 0.00 C ATOM 258 O ARG A 17 -11.285 -3.385 -2.621 1.00 0.00 O ATOM 259 CB ARG A 17 -10.433 -1.370 -0.826 1.00 0.00 C ATOM 260 CG ARG A 17 -11.168 -0.363 -1.751 1.00 0.00 C ATOM 261 CD ARG A 17 -10.672 -0.427 -3.202 1.00 0.00 C ATOM 262 NE ARG A 17 -9.818 0.761 -3.457 1.00 0.00 N ATOM 263 CZ ARG A 17 -8.526 0.730 -3.758 1.00 0.00 C ATOM 264 NH1 ARG A 17 -7.825 -0.359 -3.872 1.00 0.00 N ATOM 265 NH2 ARG A 17 -7.934 1.855 -3.948 1.00 0.00 N ATOM 0 H ARG A 17 -10.066 -3.855 0.762 1.00 0.00 H new ATOM 0 HA ARG A 17 -12.315 -2.234 -0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.069 -0.836 0.052 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.558 -1.752 -1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.238 -0.567 -1.727 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.028 0.647 -1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.107 -1.344 -3.370 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.516 -0.442 -3.891 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.262 1.677 -3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.266 -1.267 -3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.834 -0.305 -4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.457 2.727 -3.865 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.941 1.876 -4.181 1.00 0.00 H new ATOM 279 N GLU A 18 -11.537 -4.883 -0.976 1.00 0.00 N ATOM 280 CA GLU A 18 -11.513 -6.039 -1.868 1.00 0.00 C ATOM 281 C GLU A 18 -10.333 -5.983 -2.809 1.00 0.00 C ATOM 282 O GLU A 18 -10.459 -5.653 -4.029 1.00 0.00 O ATOM 283 CB GLU A 18 -12.857 -6.085 -2.649 1.00 0.00 C ATOM 284 CG GLU A 18 -13.754 -4.803 -2.617 1.00 0.00 C ATOM 285 CD GLU A 18 -15.253 -4.960 -2.890 1.00 0.00 C ATOM 286 OE1 GLU A 18 -15.710 -5.840 -3.608 1.00 0.00 O ATOM 287 OE2 GLU A 18 -16.025 -4.033 -2.259 1.00 0.00 O ATOM 288 OXT GLU A 18 -9.206 -6.285 -2.306 1.00 0.00 O ATOM 0 H GLU A 18 -11.698 -5.117 0.004 1.00 0.00 H new ATOM 0 HA GLU A 18 -11.400 -6.951 -1.281 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -12.633 -6.313 -3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.444 -6.917 -2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.641 -4.342 -1.636 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.355 -4.099 -3.347 1.00 0.00 H new TER 295 GLU A 18