USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc=-0.000264 X(o=-0.00026,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.089 0.360 -2.376 1.00 24.21 N ATOM 2 CA GLY A 1 2.811 0.281 -3.798 1.00 34.11 C ATOM 3 C GLY A 1 2.103 1.516 -4.319 1.00 60.23 C ATOM 4 O GLY A 1 2.736 2.415 -4.875 1.00 74.23 O ATOM 0 H1 GLY A 1 3.573 -0.507 -2.068 1.00 24.21 H new ATOM 0 H2 GLY A 1 3.697 1.182 -2.186 1.00 24.21 H new ATOM 0 H3 GLY A 1 2.196 0.462 -1.853 1.00 24.21 H new ATOM 0 HA2 GLY A 1 3.746 0.146 -4.341 1.00 34.11 H new ATOM 0 HA3 GLY A 1 2.197 -0.597 -3.997 1.00 34.11 H new ATOM 8 N LEU A 2 0.787 1.561 -4.142 1.00 63.10 N ATOM 9 CA LEU A 2 -0.008 2.695 -4.600 1.00 71.34 C ATOM 10 C LEU A 2 -0.113 3.761 -3.515 1.00 22.23 C ATOM 11 O LEU A 2 -0.544 4.885 -3.773 1.00 33.30 O ATOM 12 CB LEU A 2 -1.406 2.229 -5.011 1.00 13.32 C ATOM 13 CG LEU A 2 -1.466 0.986 -5.899 1.00 12.01 C ATOM 14 CD1 LEU A 2 -1.526 -0.274 -5.050 1.00 23.23 C ATOM 15 CD2 LEU A 2 -2.663 1.057 -6.836 1.00 12.02 C ATOM 0 H LEU A 2 0.248 0.826 -3.685 1.00 63.10 H new ATOM 0 HA LEU A 2 0.492 3.132 -5.464 1.00 71.34 H new ATOM 0 HB2 LEU A 2 -1.982 2.033 -4.107 1.00 13.32 H new ATOM 0 HB3 LEU A 2 -1.901 3.048 -5.533 1.00 13.32 H new ATOM 0 HG LEU A 2 -0.559 0.950 -6.502 1.00 12.01 H new ATOM 0 HD11 LEU A 2 -1.568 -1.149 -5.699 1.00 23.23 H new ATOM 0 HD12 LEU A 2 -0.638 -0.332 -4.421 1.00 23.23 H new ATOM 0 HD13 LEU A 2 -2.415 -0.246 -4.420 1.00 23.23 H new ATOM 0 HD21 LEU A 2 -2.690 0.164 -7.460 1.00 12.02 H new ATOM 0 HD22 LEU A 2 -3.580 1.118 -6.250 1.00 12.02 H new ATOM 0 HD23 LEU A 2 -2.578 1.940 -7.469 1.00 12.02 H new ATOM 27 N PHE A 3 0.287 3.401 -2.299 1.00 53.53 N ATOM 28 CA PHE A 3 0.239 4.328 -1.174 1.00 21.41 C ATOM 29 C PHE A 3 0.975 5.623 -1.504 1.00 71.00 C ATOM 30 O PHE A 3 0.662 6.683 -0.963 1.00 73.25 O ATOM 31 CB PHE A 3 0.852 3.683 0.071 1.00 30.30 C ATOM 32 CG PHE A 3 -0.165 3.073 0.993 1.00 72.34 C ATOM 33 CD1 PHE A 3 -1.192 2.289 0.491 1.00 24.41 C ATOM 34 CD2 PHE A 3 -0.095 3.283 2.360 1.00 24.12 C ATOM 35 CE1 PHE A 3 -2.129 1.727 1.337 1.00 72.21 C ATOM 36 CE2 PHE A 3 -1.029 2.723 3.211 1.00 12.41 C ATOM 37 CZ PHE A 3 -2.047 1.943 2.699 1.00 53.44 C ATOM 0 H PHE A 3 0.647 2.475 -2.068 1.00 53.53 H new ATOM 0 HA PHE A 3 -0.806 4.566 -0.975 1.00 21.41 H new ATOM 0 HB2 PHE A 3 1.558 2.912 -0.239 1.00 30.30 H new ATOM 0 HB3 PHE A 3 1.421 4.435 0.617 1.00 30.30 H new ATOM 0 HD1 PHE A 3 -1.261 2.116 -0.573 1.00 24.41 H new ATOM 0 HD2 PHE A 3 0.699 3.892 2.766 1.00 24.12 H new ATOM 0 HE1 PHE A 3 -2.925 1.119 0.934 1.00 72.21 H new ATOM 0 HE2 PHE A 3 -0.963 2.895 4.275 1.00 12.41 H new ATOM 0 HZ PHE A 3 -2.777 1.503 3.362 1.00 53.44 H new ATOM 47 N GLY A 4 1.956 5.528 -2.396 1.00 44.41 N ATOM 48 CA GLY A 4 2.722 6.699 -2.783 1.00 25.41 C ATOM 49 C GLY A 4 2.172 7.366 -4.027 1.00 41.54 C ATOM 50 O GLY A 4 2.516 8.509 -4.331 1.00 73.14 O ATOM 0 H GLY A 4 2.234 4.662 -2.857 1.00 44.41 H new ATOM 0 HA2 GLY A 4 2.725 7.415 -1.961 1.00 25.41 H new ATOM 0 HA3 GLY A 4 3.758 6.410 -2.957 1.00 25.41 H new ATOM 54 N VAL A 5 1.316 6.652 -4.751 1.00 40.12 N ATOM 55 CA VAL A 5 0.717 7.182 -5.970 1.00 43.23 C ATOM 56 C VAL A 5 -0.576 7.930 -5.667 1.00 50.22 C ATOM 57 O VAL A 5 -0.851 8.979 -6.251 1.00 40.40 O ATOM 58 CB VAL A 5 0.423 6.061 -6.985 1.00 4.03 C ATOM 59 CG1 VAL A 5 -0.008 6.648 -8.320 1.00 10.31 C ATOM 60 CG2 VAL A 5 1.641 5.165 -7.155 1.00 52.05 C ATOM 0 H VAL A 5 1.022 5.705 -4.514 1.00 40.12 H new ATOM 0 HA VAL A 5 1.440 7.873 -6.403 1.00 43.23 H new ATOM 0 HB VAL A 5 -0.397 5.453 -6.602 1.00 4.03 H new ATOM 0 HG11 VAL A 5 -0.211 5.841 -9.024 1.00 10.31 H new ATOM 0 HG12 VAL A 5 -0.910 7.244 -8.181 1.00 10.31 H new ATOM 0 HG13 VAL A 5 0.788 7.280 -8.713 1.00 10.31 H new ATOM 0 HG21 VAL A 5 1.416 4.378 -7.875 1.00 52.05 H new ATOM 0 HG22 VAL A 5 2.481 5.758 -7.516 1.00 52.05 H new ATOM 0 HG23 VAL A 5 1.899 4.716 -6.196 1.00 52.05 H new ATOM 70 N LEU A 6 -1.367 7.385 -4.750 1.00 74.53 N ATOM 71 CA LEU A 6 -2.633 8.000 -4.368 1.00 13.41 C ATOM 72 C LEU A 6 -2.401 9.351 -3.698 1.00 54.24 C ATOM 73 O LEU A 6 -3.187 10.283 -3.870 1.00 21.14 O ATOM 74 CB LEU A 6 -3.408 7.078 -3.425 1.00 61.44 C ATOM 75 CG LEU A 6 -4.887 6.871 -3.754 1.00 1.02 C ATOM 76 CD1 LEU A 6 -5.111 5.498 -4.368 1.00 23.34 C ATOM 77 CD2 LEU A 6 -5.740 7.045 -2.505 1.00 63.44 C ATOM 0 H LEU A 6 -1.154 6.518 -4.257 1.00 74.53 H new ATOM 0 HA LEU A 6 -3.219 8.159 -5.273 1.00 13.41 H new ATOM 0 HB2 LEU A 6 -2.918 6.104 -3.418 1.00 61.44 H new ATOM 0 HB3 LEU A 6 -3.334 7.480 -2.414 1.00 61.44 H new ATOM 0 HG LEU A 6 -5.186 7.624 -4.483 1.00 1.02 H new ATOM 0 HD11 LEU A 6 -6.169 5.369 -4.595 1.00 23.34 H new ATOM 0 HD12 LEU A 6 -4.530 5.411 -5.286 1.00 23.34 H new ATOM 0 HD13 LEU A 6 -4.795 4.728 -3.664 1.00 23.34 H new ATOM 0 HD21 LEU A 6 -6.790 6.894 -2.757 1.00 63.44 H new ATOM 0 HD22 LEU A 6 -5.439 6.315 -1.754 1.00 63.44 H new ATOM 0 HD23 LEU A 6 -5.603 8.051 -2.108 1.00 63.44 H new ATOM 89 N ALA A 7 -1.317 9.450 -2.937 1.00 45.12 N ATOM 90 CA ALA A 7 -0.979 10.688 -2.246 1.00 22.13 C ATOM 91 C ALA A 7 -0.687 11.809 -3.238 1.00 25.35 C ATOM 92 O ALA A 7 -0.834 12.989 -2.918 1.00 61.34 O ATOM 93 CB ALA A 7 0.214 10.470 -1.326 1.00 14.21 C ATOM 0 H ALA A 7 -0.657 8.687 -2.783 1.00 45.12 H new ATOM 0 HA ALA A 7 -1.838 10.986 -1.645 1.00 22.13 H new ATOM 0 HB1 ALA A 7 0.456 11.403 -0.816 1.00 14.21 H new ATOM 0 HB2 ALA A 7 -0.030 9.706 -0.588 1.00 14.21 H new ATOM 0 HB3 ALA A 7 1.072 10.145 -1.914 1.00 14.21 H new ATOM 99 N LYS A 8 -0.271 11.433 -4.442 1.00 64.22 N ATOM 100 CA LYS A 8 0.042 12.406 -5.482 1.00 63.32 C ATOM 101 C LYS A 8 -1.230 12.912 -6.154 1.00 40.11 C ATOM 102 O LYS A 8 -1.313 14.074 -6.553 1.00 72.30 O ATOM 103 CB LYS A 8 0.971 11.784 -6.528 1.00 3.44 C ATOM 104 CG LYS A 8 2.443 12.068 -6.279 1.00 54.12 C ATOM 105 CD LYS A 8 3.258 11.940 -7.555 1.00 3.52 C ATOM 106 CE LYS A 8 3.587 10.488 -7.863 1.00 63.20 C ATOM 107 NZ LYS A 8 5.039 10.200 -7.695 1.00 13.21 N ATOM 0 H LYS A 8 -0.143 10.461 -4.722 1.00 64.22 H new ATOM 0 HA LYS A 8 0.546 13.252 -5.014 1.00 63.32 H new ATOM 0 HB2 LYS A 8 0.815 10.705 -6.545 1.00 3.44 H new ATOM 0 HB3 LYS A 8 0.698 12.161 -7.514 1.00 3.44 H new ATOM 0 HG2 LYS A 8 2.557 13.073 -5.872 1.00 54.12 H new ATOM 0 HG3 LYS A 8 2.827 11.375 -5.530 1.00 54.12 H new ATOM 0 HD2 LYS A 8 2.703 12.373 -8.387 1.00 3.52 H new ATOM 0 HD3 LYS A 8 4.182 12.510 -7.457 1.00 3.52 H new ATOM 0 HE2 LYS A 8 3.009 9.838 -7.206 1.00 63.20 H new ATOM 0 HE3 LYS A 8 3.287 10.257 -8.885 1.00 63.20 H new ATOM 0 HZ1 LYS A 8 5.222 9.200 -7.914 1.00 13.21 H new ATOM 0 HZ2 LYS A 8 5.589 10.802 -8.340 1.00 13.21 H new ATOM 0 HZ3 LYS A 8 5.321 10.396 -6.713 1.00 13.21 H new ATOM 121 N VAL A 9 -2.220 12.033 -6.275 1.00 50.30 N ATOM 122 CA VAL A 9 -3.489 12.392 -6.896 1.00 53.32 C ATOM 123 C VAL A 9 -4.287 13.340 -6.008 1.00 12.30 C ATOM 124 O VAL A 9 -5.049 14.173 -6.498 1.00 41.13 O ATOM 125 CB VAL A 9 -4.342 11.144 -7.193 1.00 0.44 C ATOM 126 CG1 VAL A 9 -5.616 11.530 -7.928 1.00 50.45 C ATOM 127 CG2 VAL A 9 -3.540 10.130 -7.994 1.00 32.21 C ATOM 0 H VAL A 9 -2.167 11.067 -5.951 1.00 50.30 H new ATOM 0 HA VAL A 9 -3.251 12.892 -7.835 1.00 53.32 H new ATOM 0 HB VAL A 9 -4.624 10.684 -6.246 1.00 0.44 H new ATOM 0 HG11 VAL A 9 -6.205 10.635 -8.129 1.00 50.45 H new ATOM 0 HG12 VAL A 9 -6.197 12.217 -7.313 1.00 50.45 H new ATOM 0 HG13 VAL A 9 -5.360 12.015 -8.870 1.00 50.45 H new ATOM 0 HG21 VAL A 9 -4.158 9.255 -8.195 1.00 32.21 H new ATOM 0 HG22 VAL A 9 -3.227 10.577 -8.937 1.00 32.21 H new ATOM 0 HG23 VAL A 9 -2.660 9.830 -7.425 1.00 32.21 H new ATOM 137 N ALA A 10 -4.106 13.208 -4.698 1.00 73.20 N ATOM 138 CA ALA A 10 -4.807 14.054 -3.741 1.00 14.34 C ATOM 139 C ALA A 10 -4.141 15.421 -3.625 1.00 25.22 C ATOM 140 O ALA A 10 -4.752 16.383 -3.161 1.00 22.22 O ATOM 141 CB ALA A 10 -4.865 13.376 -2.380 1.00 13.12 C ATOM 0 H ALA A 10 -3.480 12.523 -4.276 1.00 73.20 H new ATOM 0 HA ALA A 10 -5.824 14.204 -4.104 1.00 14.34 H new ATOM 0 HB1 ALA A 10 -5.391 14.019 -1.675 1.00 13.12 H new ATOM 0 HB2 ALA A 10 -5.393 12.427 -2.469 1.00 13.12 H new ATOM 0 HB3 ALA A 10 -3.852 13.196 -2.020 1.00 13.12 H new ATOM 147 N ALA A 11 -2.883 15.498 -4.049 1.00 14.42 N ATOM 148 CA ALA A 11 -2.134 16.748 -3.994 1.00 34.34 C ATOM 149 C ALA A 11 -2.093 17.424 -5.360 1.00 22.31 C ATOM 150 O ALA A 11 -1.637 18.561 -5.488 1.00 33.44 O ATOM 151 CB ALA A 11 -0.723 16.495 -3.485 1.00 31.34 C ATOM 0 H ALA A 11 -2.362 14.710 -4.434 1.00 14.42 H new ATOM 0 HA ALA A 11 -2.643 17.418 -3.302 1.00 34.34 H new ATOM 0 HB1 ALA A 11 -0.175 17.436 -3.449 1.00 31.34 H new ATOM 0 HB2 ALA A 11 -0.769 16.063 -2.485 1.00 31.34 H new ATOM 0 HB3 ALA A 11 -0.213 15.804 -4.156 1.00 31.34 H new ATOM 157 N HIS A 12 -2.570 16.717 -6.379 1.00 54.05 N ATOM 158 CA HIS A 12 -2.587 17.250 -7.737 1.00 75.53 C ATOM 159 C HIS A 12 -3.710 18.269 -7.907 1.00 71.31 C ATOM 160 O HIS A 12 -4.705 18.152 -7.219 1.00 13.52 O ATOM 161 CB HIS A 12 -2.754 16.116 -8.750 1.00 52.31 C ATOM 162 CG HIS A 12 -1.544 15.892 -9.603 1.00 5.22 C ATOM 163 ND1 HIS A 12 -1.497 16.213 -10.943 1.00 72.32 N ATOM 164 CD2 HIS A 12 -0.329 15.377 -9.298 1.00 52.54 C ATOM 165 CE1 HIS A 12 -0.307 15.903 -11.427 1.00 14.23 C ATOM 166 NE2 HIS A 12 0.421 15.395 -10.449 1.00 15.03 N ATOM 0 H HIS A 12 -2.950 15.774 -6.291 1.00 54.05 H new ATOM 0 HA HIS A 12 -1.636 17.751 -7.916 1.00 75.53 H new ATOM 0 HB2 HIS A 12 -2.988 15.195 -8.216 1.00 52.31 H new ATOM 0 HB3 HIS A 12 -3.606 16.337 -9.393 1.00 52.31 H new ATOM 0 HD2 HIS A 12 -0.009 15.019 -8.331 1.00 52.54 H new ATOM 0 HE1 HIS A 12 0.015 16.041 -12.448 1.00 14.23 H new ATOM 0 HE2 HIS A 12 1.384 15.069 -10.534 1.00 15.03 H new HETATM 174 N I4G A 13 -3.473 19.375 -8.957 1.00 52.31 N HETATM 175 CB I4G A 13 -2.243 19.458 -9.758 1.00 14.42 C HETATM 176 CG I4G A 13 -1.188 20.378 -9.093 1.00 42.44 C HETATM 177 CD1 I4G A 13 0.211 19.716 -9.079 1.00 20.22 C HETATM 178 CD2 I4G A 13 -1.118 21.721 -9.847 1.00 3.42 C HETATM 179 CA I4G A 13 -4.396 20.507 -9.155 1.00 51.13 C HETATM 180 C I4G A 13 -5.185 20.464 -10.441 1.00 34.01 C HETATM 181 O I4G A 13 -5.899 19.507 -10.741 1.00 62.40 O ATOM 193 N VAL A 14 -5.024 21.521 -11.231 1.00 11.15 N ATOM 194 CA VAL A 14 -5.690 21.618 -12.524 1.00 11.01 C ATOM 195 C VAL A 14 -4.800 22.310 -13.550 1.00 63.41 C ATOM 196 O VAL A 14 -5.190 23.308 -14.154 1.00 72.42 O ATOM 197 CB VAL A 14 -7.021 22.386 -12.414 1.00 45.40 C ATOM 198 CG1 VAL A 14 -7.830 22.238 -13.693 1.00 73.10 C ATOM 199 CG2 VAL A 14 -7.816 21.904 -11.210 1.00 70.15 C ATOM 0 H VAL A 14 -4.438 22.322 -10.998 1.00 11.15 H new ATOM 0 HA VAL A 14 -5.893 20.599 -12.852 1.00 11.01 H new ATOM 0 HB VAL A 14 -6.800 23.444 -12.274 1.00 45.40 H new ATOM 0 HG11 VAL A 14 -8.767 22.787 -13.597 1.00 73.10 H new ATOM 0 HG12 VAL A 14 -7.260 22.637 -14.532 1.00 73.10 H new ATOM 0 HG13 VAL A 14 -8.044 21.184 -13.868 1.00 73.10 H new ATOM 0 HG21 VAL A 14 -8.753 22.457 -11.148 1.00 70.15 H new ATOM 0 HG22 VAL A 14 -8.029 20.840 -11.317 1.00 70.15 H new ATOM 0 HG23 VAL A 14 -7.236 22.069 -10.302 1.00 70.15 H new ATOM 209 N GLY A 15 -3.599 21.771 -13.743 1.00 13.12 N ATOM 210 CA GLY A 15 -2.671 22.349 -14.697 1.00 55.23 C ATOM 211 C GLY A 15 -2.847 21.783 -16.092 1.00 52.24 C ATOM 212 O GLY A 15 -3.284 22.485 -17.004 1.00 13.33 O ATOM 0 H GLY A 15 -3.253 20.945 -13.255 1.00 13.12 H new ATOM 0 HA2 GLY A 15 -2.811 23.430 -14.726 1.00 55.23 H new ATOM 0 HA3 GLY A 15 -1.650 22.169 -14.361 1.00 55.23 H new ATOM 216 N ALA A 16 -2.504 20.510 -16.260 1.00 53.34 N ATOM 217 CA ALA A 16 -2.627 19.851 -17.554 1.00 61.54 C ATOM 218 C ALA A 16 -4.026 20.033 -18.133 1.00 43.25 C ATOM 219 O ALA A 16 -4.183 20.355 -19.312 1.00 24.43 O ATOM 220 CB ALA A 16 -2.296 18.371 -17.426 1.00 21.01 C ATOM 0 H ALA A 16 -2.139 19.915 -15.516 1.00 53.34 H new ATOM 0 HA ALA A 16 -1.916 20.314 -18.238 1.00 61.54 H new ATOM 0 HB1 ALA A 16 -2.392 17.891 -18.400 1.00 21.01 H new ATOM 0 HB2 ALA A 16 -1.274 18.257 -17.064 1.00 21.01 H new ATOM 0 HB3 ALA A 16 -2.985 17.904 -16.722 1.00 21.01 H new ATOM 226 N ILE A 17 -5.038 19.826 -17.299 1.00 33.24 N ATOM 227 CA ILE A 17 -6.424 19.968 -17.729 1.00 3.34 C ATOM 228 C ILE A 17 -6.684 21.362 -18.291 1.00 33.35 C ATOM 229 O ILE A 17 -7.404 21.520 -19.276 1.00 14.02 O ATOM 230 CB ILE A 17 -7.403 19.703 -16.570 1.00 21.11 C ATOM 231 CG1 ILE A 17 -7.126 18.335 -15.943 1.00 34.03 C ATOM 232 CG2 ILE A 17 -8.840 19.785 -17.062 1.00 13.43 C ATOM 233 CD1 ILE A 17 -8.041 18.006 -14.784 1.00 22.34 C ATOM 0 H ILE A 17 -4.925 19.559 -16.321 1.00 33.24 H new ATOM 0 HA ILE A 17 -6.590 19.226 -18.510 1.00 3.34 H new ATOM 0 HB ILE A 17 -7.256 20.468 -15.807 1.00 21.11 H new ATOM 0 HG12 ILE A 17 -7.231 17.566 -16.708 1.00 34.03 H new ATOM 0 HG13 ILE A 17 -6.092 18.304 -15.599 1.00 34.03 H new ATOM 0 HG21 ILE A 17 -9.520 19.595 -16.232 1.00 13.43 H new ATOM 0 HG22 ILE A 17 -9.030 20.779 -17.467 1.00 13.43 H new ATOM 0 HG23 ILE A 17 -9.001 19.039 -17.840 1.00 13.43 H new ATOM 0 HD11 ILE A 17 -7.788 17.022 -14.389 1.00 22.34 H new ATOM 0 HD12 ILE A 17 -7.920 18.754 -14.001 1.00 22.34 H new ATOM 0 HD13 ILE A 17 -9.076 18.004 -15.127 1.00 22.34 H new ATOM 245 N ALA A 18 -6.092 22.369 -17.658 1.00 0.22 N ATOM 246 CA ALA A 18 -6.257 23.749 -18.097 1.00 3.42 C ATOM 247 C ALA A 18 -5.396 24.043 -19.321 1.00 21.41 C ATOM 248 O ALA A 18 -5.749 24.877 -20.153 1.00 72.03 O ATOM 249 CB ALA A 18 -5.913 24.707 -16.966 1.00 12.52 C ATOM 0 H ALA A 18 -5.494 22.255 -16.840 1.00 0.22 H new ATOM 0 HA ALA A 18 -7.301 23.893 -18.376 1.00 3.42 H new ATOM 0 HB1 ALA A 18 -6.041 25.734 -17.308 1.00 12.52 H new ATOM 0 HB2 ALA A 18 -6.573 24.522 -16.119 1.00 12.52 H new ATOM 0 HB3 ALA A 18 -4.878 24.552 -16.660 1.00 12.52 H new ATOM 255 N GLU A 19 -4.265 23.351 -19.423 1.00 2.44 N ATOM 256 CA GLU A 19 -3.353 23.540 -20.545 1.00 54.21 C ATOM 257 C GLU A 19 -3.912 22.900 -21.813 1.00 25.32 C ATOM 258 O GLU A 19 -3.526 23.260 -22.925 1.00 63.34 O ATOM 259 CB GLU A 19 -1.981 22.946 -20.222 1.00 20.20 C ATOM 260 CG GLU A 19 -0.821 23.752 -20.782 1.00 13.30 C ATOM 261 CD GLU A 19 -0.148 24.613 -19.731 1.00 22.13 C ATOM 262 OE1 GLU A 19 0.006 24.140 -18.585 1.00 71.04 O ATOM 263 OE2 GLU A 19 0.226 25.760 -20.054 1.00 73.13 O ATOM 0 H GLU A 19 -3.959 22.655 -18.743 1.00 2.44 H new ATOM 0 HA GLU A 19 -3.245 24.611 -20.716 1.00 54.21 H new ATOM 0 HB2 GLU A 19 -1.872 22.872 -19.140 1.00 20.20 H new ATOM 0 HB3 GLU A 19 -1.932 21.931 -20.617 1.00 20.20 H new ATOM 0 HG2 GLU A 19 -0.087 23.073 -21.214 1.00 13.30 H new ATOM 0 HG3 GLU A 19 -1.182 24.388 -21.590 1.00 13.30 H new ATOM 270 N HIS A 20 -4.822 21.947 -21.636 1.00 40.31 N ATOM 271 CA HIS A 20 -5.434 21.256 -22.765 1.00 61.22 C ATOM 272 C HIS A 20 -6.408 22.172 -23.500 1.00 35.53 C ATOM 273 O HIS A 20 -6.547 22.096 -24.721 1.00 32.23 O ATOM 274 CB HIS A 20 -6.160 19.998 -22.287 1.00 64.33 C ATOM 275 CG HIS A 20 -5.332 18.754 -22.389 1.00 22.30 C ATOM 276 ND1 HIS A 20 -5.108 18.094 -23.579 1.00 32.42 N ATOM 277 CD2 HIS A 20 -4.671 18.050 -21.440 1.00 44.32 C ATOM 278 CE1 HIS A 20 -4.347 17.037 -23.357 1.00 43.13 C ATOM 279 NE2 HIS A 20 -4.067 16.988 -22.067 1.00 42.34 N ATOM 0 H HIS A 20 -5.151 21.636 -20.722 1.00 40.31 H new ATOM 0 HA HIS A 20 -4.642 20.969 -23.456 1.00 61.22 H new ATOM 0 HB2 HIS A 20 -6.466 20.137 -21.250 1.00 64.33 H new ATOM 0 HB3 HIS A 20 -7.070 19.868 -22.873 1.00 64.33 H new ATOM 0 HD2 HIS A 20 -4.627 18.281 -20.386 1.00 44.32 H new ATOM 0 HE1 HIS A 20 -4.011 16.333 -24.104 1.00 43.13 H new ATOM 0 HE2 HIS A 20 -3.495 16.277 -21.611 1.00 42.34 H new ATOM 287 N PHE A 21 -7.082 23.036 -22.748 1.00 30.33 N ATOM 288 CA PHE A 21 -8.045 23.965 -23.327 1.00 71.20 C ATOM 289 C PHE A 21 -7.405 25.328 -23.575 1.00 21.43 C ATOM 290 O PHE A 21 -8.019 26.236 -24.080 1.00 23.12 O ATOM 291 CB PHE A 21 -9.256 24.118 -22.405 1.00 35.21 C ATOM 292 CG PHE A 21 -9.982 22.828 -22.149 1.00 71.24 C ATOM 293 CD1 PHE A 21 -10.698 22.208 -23.161 1.00 43.12 C ATOM 294 CD2 PHE A 21 -9.948 22.235 -20.898 1.00 31.43 C ATOM 295 CE1 PHE A 21 -11.367 21.021 -22.928 1.00 41.44 C ATOM 296 CE2 PHE A 21 -10.615 21.048 -20.659 1.00 71.31 C ATOM 297 CZ PHE A 21 -11.325 20.440 -21.676 1.00 65.13 C ATOM 0 H PHE A 21 -6.979 23.112 -21.736 1.00 30.33 H new ATOM 0 HA PHE A 21 -8.374 23.558 -24.283 1.00 71.20 H new ATOM 0 HB2 PHE A 21 -8.927 24.536 -21.453 1.00 35.21 H new ATOM 0 HB3 PHE A 21 -9.949 24.835 -22.845 1.00 35.21 H new ATOM 0 HD1 PHE A 21 -10.734 22.657 -24.142 1.00 43.12 H new ATOM 0 HD2 PHE A 21 -9.394 22.706 -20.099 1.00 31.43 H new ATOM 0 HE1 PHE A 21 -11.922 20.548 -23.725 1.00 41.44 H new ATOM 0 HE2 PHE A 21 -10.581 20.597 -19.678 1.00 71.31 H new ATOM 0 HZ PHE A 21 -11.846 19.512 -21.492 1.00 65.13 H new HETATM 307 N NH2 A 22 -5.956 25.473 -23.149 1.00 21.01 N TER 310 NH2 A 22