USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 221 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 LEU N :NH3+ 153:sc= 0.0197 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0361 USER MOD Single : A 10 LYS NZ :NH3+ -170:sc= 0.195! (180deg=-0.0578) USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= -0.02 (180deg=-0.238) USER MOD Single : A 15 LYS NZ :NH3+ -157:sc= -0.0644 (180deg=-0.469) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -17.043 0.380 1.343 1.00 0.00 N ATOM 2 CA LEU A 1 -16.491 -0.709 2.197 1.00 0.00 C ATOM 3 C LEU A 1 -15.060 -0.357 2.597 1.00 0.00 C ATOM 4 O LEU A 1 -14.499 0.632 2.124 1.00 0.00 O ATOM 5 CB LEU A 1 -16.517 -2.031 1.408 1.00 0.00 C ATOM 6 CG LEU A 1 -17.391 -3.063 2.129 1.00 0.00 C ATOM 7 CD1 LEU A 1 -17.690 -4.225 1.182 1.00 0.00 C ATOM 8 CD2 LEU A 1 -16.649 -3.593 3.360 1.00 0.00 C ATOM 0 H1 LEU A 1 -17.773 -0.009 0.713 1.00 0.00 H new ATOM 0 H2 LEU A 1 -17.463 1.116 1.947 1.00 0.00 H new ATOM 0 H3 LEU A 1 -16.279 0.795 0.772 1.00 0.00 H new ATOM 0 HA LEU A 1 -17.093 -0.822 3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -16.903 -1.856 0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -15.503 -2.416 1.297 1.00 0.00 H new ATOM 0 HG LEU A 1 -18.324 -2.593 2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -18.312 -4.960 1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -18.217 -3.852 0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -16.755 -4.692 0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -17.271 -4.327 3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -15.716 -4.063 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -16.431 -2.767 4.037 1.00 0.00 H new ATOM 22 N LEU A 2 -14.477 -1.170 3.471 1.00 0.00 N ATOM 23 CA LEU A 2 -13.112 -0.931 3.926 1.00 0.00 C ATOM 24 C LEU A 2 -12.144 -0.913 2.758 1.00 0.00 C ATOM 25 O LEU A 2 -11.281 -0.047 2.658 1.00 0.00 O ATOM 26 CB LEU A 2 -12.672 -2.017 4.888 1.00 0.00 C ATOM 27 CG LEU A 2 -11.332 -1.595 5.483 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.545 -0.603 6.632 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.595 -2.809 6.011 1.00 0.00 C ATOM 0 H LEU A 2 -14.923 -1.993 3.876 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.104 0.038 4.425 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.414 -2.154 5.675 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.577 -2.971 4.370 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.744 -1.118 4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.579 -0.312 7.045 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.061 0.281 6.258 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.146 -1.072 7.411 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.639 -2.499 6.434 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.194 -3.291 6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.420 -3.511 5.196 1.00 0.00 H new ATOM 41 N GLY A 3 -12.280 -1.896 1.896 1.00 0.00 N ATOM 42 CA GLY A 3 -11.398 -2.018 0.738 1.00 0.00 C ATOM 43 C GLY A 3 -11.001 -0.641 0.212 1.00 0.00 C ATOM 44 O GLY A 3 -9.875 -0.445 -0.243 1.00 0.00 O ATOM 0 H GLY A 3 -12.989 -2.626 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.505 -2.579 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.899 -2.582 -0.049 1.00 0.00 H new ATOM 48 N ASP A 4 -11.920 0.316 0.299 1.00 0.00 N ATOM 49 CA ASP A 4 -11.630 1.673 -0.150 1.00 0.00 C ATOM 50 C ASP A 4 -10.620 2.322 0.795 1.00 0.00 C ATOM 51 O ASP A 4 -9.713 3.033 0.362 1.00 0.00 O ATOM 52 CB ASP A 4 -12.915 2.504 -0.183 1.00 0.00 C ATOM 53 CG ASP A 4 -12.689 3.781 -0.987 1.00 0.00 C ATOM 54 OD1 ASP A 4 -12.000 3.711 -1.991 1.00 0.00 O ATOM 55 OD2 ASP A 4 -13.208 4.811 -0.587 1.00 0.00 O ATOM 0 H ASP A 4 -12.860 0.180 0.671 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.211 1.632 -1.155 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.723 1.923 -0.628 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.223 2.753 0.832 1.00 0.00 H new ATOM 60 N PHE A 5 -10.784 2.058 2.089 1.00 0.00 N ATOM 61 CA PHE A 5 -9.885 2.598 3.103 1.00 0.00 C ATOM 62 C PHE A 5 -8.446 2.194 2.800 1.00 0.00 C ATOM 63 O PHE A 5 -7.549 3.035 2.755 1.00 0.00 O ATOM 64 CB PHE A 5 -10.302 2.073 4.490 1.00 0.00 C ATOM 65 CG PHE A 5 -9.090 1.849 5.370 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.395 0.632 5.321 1.00 0.00 C ATOM 67 CD2 PHE A 5 -8.666 2.860 6.236 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.276 0.434 6.139 1.00 0.00 C ATOM 69 CE2 PHE A 5 -7.547 2.662 7.054 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.853 1.449 7.005 1.00 0.00 C ATOM 0 H PHE A 5 -11.533 1.472 2.459 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.948 3.686 3.096 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.975 2.786 4.966 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.853 1.139 4.379 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.722 -0.151 4.653 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.203 3.796 6.275 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.739 -0.502 6.102 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.220 3.445 7.722 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.990 1.295 7.636 1.00 0.00 H new ATOM 80 N PHE A 6 -8.237 0.900 2.600 1.00 0.00 N ATOM 81 CA PHE A 6 -6.904 0.389 2.309 1.00 0.00 C ATOM 82 C PHE A 6 -6.329 1.062 1.069 1.00 0.00 C ATOM 83 O PHE A 6 -5.163 1.444 1.052 1.00 0.00 O ATOM 84 CB PHE A 6 -6.956 -1.128 2.088 1.00 0.00 C ATOM 85 CG PHE A 6 -6.678 -1.848 3.388 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.448 -1.676 4.038 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.649 -2.688 3.941 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.193 -2.343 5.242 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.394 -3.356 5.144 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.168 -3.183 5.795 1.00 0.00 C ATOM 0 H PHE A 6 -8.968 0.189 2.633 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.262 0.610 3.161 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.936 -1.415 1.706 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.222 -1.420 1.337 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.697 -1.029 3.610 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.596 -2.821 3.440 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.246 -2.210 5.744 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.144 -4.006 5.570 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.973 -3.697 6.724 1.00 0.00 H new ATOM 100 N ARG A 7 -7.147 1.202 0.034 1.00 0.00 N ATOM 101 CA ARG A 7 -6.692 1.825 -1.193 1.00 0.00 C ATOM 102 C ARG A 7 -6.034 3.167 -0.884 1.00 0.00 C ATOM 103 O ARG A 7 -4.982 3.492 -1.434 1.00 0.00 O ATOM 104 CB ARG A 7 -7.886 2.000 -2.144 1.00 0.00 C ATOM 105 CG ARG A 7 -7.734 3.289 -2.951 1.00 0.00 C ATOM 106 CD ARG A 7 -8.694 3.273 -4.145 1.00 0.00 C ATOM 107 NE ARG A 7 -8.575 2.019 -4.898 1.00 0.00 N ATOM 108 CZ ARG A 7 -7.402 1.535 -5.307 1.00 0.00 C ATOM 109 NH1 ARG A 7 -6.311 2.237 -5.172 1.00 0.00 N ATOM 110 NH2 ARG A 7 -7.351 0.366 -5.884 1.00 0.00 N ATOM 0 H ARG A 7 -8.119 0.894 0.023 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.949 1.191 -1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.951 1.146 -2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.814 2.027 -1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.942 4.151 -2.318 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.707 3.390 -3.301 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.719 3.395 -3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.479 4.117 -4.801 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.423 1.497 -5.117 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.351 3.165 -4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.418 1.858 -5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.206 -0.173 -6.020 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.456 -0.009 -6.199 1.00 0.00 H new ATOM 124 N LYS A 8 -6.649 3.936 0.006 1.00 0.00 N ATOM 125 CA LYS A 8 -6.098 5.231 0.380 1.00 0.00 C ATOM 126 C LYS A 8 -4.815 5.045 1.184 1.00 0.00 C ATOM 127 O LYS A 8 -3.817 5.727 0.948 1.00 0.00 O ATOM 128 CB LYS A 8 -7.119 6.016 1.209 1.00 0.00 C ATOM 129 CG LYS A 8 -8.433 6.122 0.430 1.00 0.00 C ATOM 130 CD LYS A 8 -9.526 6.693 1.340 1.00 0.00 C ATOM 131 CE LYS A 8 -9.263 8.180 1.594 1.00 0.00 C ATOM 132 NZ LYS A 8 -10.495 8.816 2.141 1.00 0.00 N ATOM 0 H LYS A 8 -7.519 3.689 0.477 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.870 5.789 -0.528 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.289 5.518 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.735 7.011 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.300 6.763 -0.442 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.729 5.140 0.061 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.504 6.561 0.877 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.545 6.151 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.437 8.300 2.295 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.968 8.672 0.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.317 9.826 2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.272 8.713 1.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.757 8.353 3.035 1.00 0.00 H new ATOM 146 N SER A 9 -4.846 4.110 2.130 1.00 0.00 N ATOM 147 CA SER A 9 -3.678 3.840 2.958 1.00 0.00 C ATOM 148 C SER A 9 -2.612 3.101 2.154 1.00 0.00 C ATOM 149 O SER A 9 -1.451 3.506 2.127 1.00 0.00 O ATOM 150 CB SER A 9 -4.078 2.997 4.169 1.00 0.00 C ATOM 151 OG SER A 9 -2.991 2.944 5.083 1.00 0.00 O ATOM 0 H SER A 9 -5.660 3.532 2.340 1.00 0.00 H new ATOM 0 HA SER A 9 -3.270 4.792 3.297 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.955 3.428 4.653 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.351 1.991 3.852 1.00 0.00 H new ATOM 0 HG SER A 9 -3.244 2.406 5.862 1.00 0.00 H new ATOM 157 N LYS A 10 -3.014 2.019 1.492 1.00 0.00 N ATOM 158 CA LYS A 10 -2.078 1.242 0.691 1.00 0.00 C ATOM 159 C LYS A 10 -1.327 2.163 -0.260 1.00 0.00 C ATOM 160 O LYS A 10 -0.158 1.931 -0.571 1.00 0.00 O ATOM 161 CB LYS A 10 -2.823 0.158 -0.099 1.00 0.00 C ATOM 162 CG LYS A 10 -3.133 -1.023 0.824 1.00 0.00 C ATOM 163 CD LYS A 10 -3.810 -2.139 0.026 1.00 0.00 C ATOM 164 CE LYS A 10 -4.101 -3.342 0.939 1.00 0.00 C ATOM 165 NZ LYS A 10 -3.409 -3.166 2.248 1.00 0.00 N ATOM 0 H LYS A 10 -3.971 1.665 1.495 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.363 0.756 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.747 0.564 -0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.217 -0.174 -0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.214 -1.394 1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.782 -0.700 1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.738 -1.772 -0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.168 -2.446 -0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.175 -3.439 1.096 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.765 -4.262 0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.468 -4.050 2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.410 -2.926 2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.866 -2.399 2.782 1.00 0.00 H new ATOM 179 N GLU A 11 -1.995 3.226 -0.700 1.00 0.00 N ATOM 180 CA GLU A 11 -1.362 4.188 -1.591 1.00 0.00 C ATOM 181 C GLU A 11 -0.251 4.908 -0.836 1.00 0.00 C ATOM 182 O GLU A 11 0.899 4.940 -1.277 1.00 0.00 O ATOM 183 CB GLU A 11 -2.395 5.201 -2.098 1.00 0.00 C ATOM 184 CG GLU A 11 -3.115 4.631 -3.324 1.00 0.00 C ATOM 185 CD GLU A 11 -4.371 5.444 -3.617 1.00 0.00 C ATOM 186 OE1 GLU A 11 -5.254 5.461 -2.775 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.433 6.039 -4.680 1.00 0.00 O ATOM 0 H GLU A 11 -2.962 3.440 -0.457 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.942 3.665 -2.450 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.116 5.425 -1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.903 6.139 -2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.450 4.650 -4.188 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.380 3.588 -3.148 1.00 0.00 H new ATOM 194 N LYS A 12 -0.601 5.467 0.321 1.00 0.00 N ATOM 195 CA LYS A 12 0.378 6.162 1.144 1.00 0.00 C ATOM 196 C LYS A 12 1.547 5.232 1.448 1.00 0.00 C ATOM 197 O LYS A 12 2.710 5.617 1.326 1.00 0.00 O ATOM 198 CB LYS A 12 -0.268 6.625 2.452 1.00 0.00 C ATOM 199 CG LYS A 12 -1.175 7.829 2.178 1.00 0.00 C ATOM 200 CD LYS A 12 -1.777 8.327 3.494 1.00 0.00 C ATOM 201 CE LYS A 12 -2.277 9.763 3.318 1.00 0.00 C ATOM 202 NZ LYS A 12 -1.112 10.693 3.295 1.00 0.00 N ATOM 0 H LYS A 12 -1.546 5.451 0.704 1.00 0.00 H new ATOM 0 HA LYS A 12 0.742 7.034 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.847 5.813 2.891 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.502 6.894 3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.604 8.627 1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.969 7.549 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.599 7.679 3.798 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.030 8.286 4.286 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.845 9.851 2.392 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.952 10.027 4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.427 11.651 3.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.398 10.371 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.697 10.706 2.341 1.00 0.00 H new ATOM 216 N ILE A 13 1.226 3.996 1.824 1.00 0.00 N ATOM 217 CA ILE A 13 2.240 3.012 2.119 1.00 0.00 C ATOM 218 C ILE A 13 2.976 2.652 0.835 1.00 0.00 C ATOM 219 O ILE A 13 4.170 2.374 0.851 1.00 0.00 O ATOM 220 CB ILE A 13 1.570 1.764 2.709 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.266 1.977 4.201 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.491 0.561 2.551 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.032 2.770 4.362 1.00 0.00 C ATOM 0 H ILE A 13 0.268 3.661 1.929 1.00 0.00 H new ATOM 0 HA ILE A 13 2.953 3.412 2.840 1.00 0.00 H new ATOM 0 HB ILE A 13 0.637 1.585 2.175 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.178 1.014 4.704 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.089 2.511 4.676 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.011 -0.323 2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.694 0.395 1.493 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.428 0.749 3.075 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.240 2.916 5.422 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.071 3.740 3.875 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.854 2.220 3.904 1.00 0.00 H new ATOM 235 N GLY A 14 2.251 2.669 -0.279 1.00 0.00 N ATOM 236 CA GLY A 14 2.848 2.344 -1.567 1.00 0.00 C ATOM 237 C GLY A 14 4.121 3.148 -1.777 1.00 0.00 C ATOM 238 O GLY A 14 5.135 2.615 -2.224 1.00 0.00 O ATOM 0 H GLY A 14 1.259 2.902 -0.315 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.071 1.278 -1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.140 2.556 -2.368 1.00 0.00 H new ATOM 242 N LYS A 15 4.066 4.430 -1.439 1.00 0.00 N ATOM 243 CA LYS A 15 5.230 5.293 -1.584 1.00 0.00 C ATOM 244 C LYS A 15 6.281 4.928 -0.541 1.00 0.00 C ATOM 245 O LYS A 15 7.416 4.591 -0.882 1.00 0.00 O ATOM 246 CB LYS A 15 4.819 6.758 -1.417 1.00 0.00 C ATOM 247 CG LYS A 15 4.285 7.298 -2.746 1.00 0.00 C ATOM 248 CD LYS A 15 3.067 6.479 -3.179 1.00 0.00 C ATOM 249 CE LYS A 15 2.361 7.185 -4.338 1.00 0.00 C ATOM 250 NZ LYS A 15 1.701 8.423 -3.835 1.00 0.00 N ATOM 0 H LYS A 15 3.236 4.891 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 15 5.652 5.153 -2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.055 6.846 -0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.673 7.350 -1.089 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.011 8.348 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.061 7.246 -3.510 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.378 5.480 -3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.381 6.358 -2.341 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.080 7.434 -5.119 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.621 6.522 -4.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.928 8.689 -4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.317 8.250 -2.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.397 9.195 -3.792 1.00 0.00 H new ATOM 264 N GLU A 16 5.895 4.983 0.730 1.00 0.00 N ATOM 265 CA GLU A 16 6.815 4.640 1.805 1.00 0.00 C ATOM 266 C GLU A 16 7.322 3.214 1.611 1.00 0.00 C ATOM 267 O GLU A 16 8.499 2.924 1.826 1.00 0.00 O ATOM 268 CB GLU A 16 6.102 4.769 3.159 1.00 0.00 C ATOM 269 CG GLU A 16 7.055 5.369 4.195 1.00 0.00 C ATOM 270 CD GLU A 16 6.328 5.568 5.521 1.00 0.00 C ATOM 271 OE1 GLU A 16 5.397 4.824 5.782 1.00 0.00 O ATOM 272 OE2 GLU A 16 6.714 6.460 6.258 1.00 0.00 O ATOM 0 H GLU A 16 4.962 5.259 1.037 1.00 0.00 H new ATOM 0 HA GLU A 16 7.664 5.323 1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.219 5.400 3.056 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.757 3.790 3.493 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.912 4.711 4.336 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.441 6.323 3.836 1.00 0.00 H new ATOM 279 N PHE A 17 6.417 2.335 1.196 1.00 0.00 N ATOM 280 CA PHE A 17 6.760 0.938 0.961 1.00 0.00 C ATOM 281 C PHE A 17 7.849 0.817 -0.096 1.00 0.00 C ATOM 282 O PHE A 17 8.831 0.098 0.091 1.00 0.00 O ATOM 283 CB PHE A 17 5.519 0.188 0.485 1.00 0.00 C ATOM 284 CG PHE A 17 5.849 -1.259 0.246 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.159 -2.083 1.330 1.00 0.00 C ATOM 286 CD2 PHE A 17 5.825 -1.782 -1.052 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.450 -3.433 1.122 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.113 -3.134 -1.262 1.00 0.00 C ATOM 289 CZ PHE A 17 6.427 -3.962 -0.175 1.00 0.00 C ATOM 0 H PHE A 17 5.440 2.565 1.015 1.00 0.00 H new ATOM 0 HA PHE A 17 7.128 0.510 1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.727 0.270 1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.142 0.639 -0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.174 -1.676 2.330 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.585 -1.143 -1.889 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.693 -4.069 1.961 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.094 -3.541 -2.262 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.651 -5.006 -0.337 1.00 0.00 H new ATOM 299 N LYS A 18 7.662 1.512 -1.210 1.00 0.00 N ATOM 300 CA LYS A 18 8.630 1.462 -2.296 1.00 0.00 C ATOM 301 C LYS A 18 10.036 1.759 -1.779 1.00 0.00 C ATOM 302 O LYS A 18 11.011 1.161 -2.233 1.00 0.00 O ATOM 303 CB LYS A 18 8.241 2.469 -3.383 1.00 0.00 C ATOM 304 CG LYS A 18 8.555 1.891 -4.769 1.00 0.00 C ATOM 305 CD LYS A 18 7.385 1.026 -5.249 1.00 0.00 C ATOM 306 CE LYS A 18 7.668 0.528 -6.667 1.00 0.00 C ATOM 307 NZ LYS A 18 6.544 -0.338 -7.123 1.00 0.00 N ATOM 0 H LYS A 18 6.856 2.112 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 18 8.628 0.458 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.179 2.704 -3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.785 3.402 -3.237 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.736 2.699 -5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.466 1.295 -4.726 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.244 0.180 -4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.461 1.604 -5.233 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.787 1.374 -7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.603 -0.031 -6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.736 -0.677 -8.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.451 -1.152 -6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.660 0.210 -7.118 1.00 0.00 H new ATOM 321 N ARG A 19 10.133 2.679 -0.825 1.00 0.00 N ATOM 322 CA ARG A 19 11.427 3.035 -0.253 1.00 0.00 C ATOM 323 C ARG A 19 11.838 2.014 0.801 1.00 0.00 C ATOM 324 O ARG A 19 13.024 1.780 1.026 1.00 0.00 O ATOM 325 CB ARG A 19 11.359 4.423 0.387 1.00 0.00 C ATOM 326 CG ARG A 19 10.712 5.414 -0.585 1.00 0.00 C ATOM 327 CD ARG A 19 11.055 6.846 -0.164 1.00 0.00 C ATOM 328 NE ARG A 19 10.026 7.773 -0.624 1.00 0.00 N ATOM 329 CZ ARG A 19 9.933 8.999 -0.121 1.00 0.00 C ATOM 330 NH1 ARG A 19 10.772 9.393 0.797 1.00 0.00 N ATOM 331 NH2 ARG A 19 9.005 9.812 -0.547 1.00 0.00 N ATOM 0 H ARG A 19 9.340 3.187 -0.434 1.00 0.00 H new ATOM 0 HA ARG A 19 12.166 3.043 -1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.784 4.379 1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 19 12.361 4.761 0.651 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.066 5.228 -1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.631 5.276 -0.594 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.144 6.901 0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.022 7.132 -0.578 1.00 0.00 H new ATOM 0 HE ARG A 19 9.367 7.475 -1.344 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.500 8.760 1.129 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.700 10.334 1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.350 9.506 -1.267 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.935 10.753 -0.160 1.00 0.00 H new ATOM 345 N ILE A 20 10.844 1.415 1.449 1.00 0.00 N ATOM 346 CA ILE A 20 11.098 0.426 2.487 1.00 0.00 C ATOM 347 C ILE A 20 11.386 -0.942 1.870 1.00 0.00 C ATOM 348 O ILE A 20 12.206 -1.705 2.380 1.00 0.00 O ATOM 349 CB ILE A 20 9.877 0.359 3.428 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.345 0.432 4.880 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.086 -0.939 3.217 1.00 0.00 C ATOM 352 CD1 ILE A 20 9.129 0.508 5.807 1.00 0.00 C ATOM 0 H ILE A 20 9.856 1.598 1.273 1.00 0.00 H new ATOM 0 HA ILE A 20 11.977 0.719 3.060 1.00 0.00 H new ATOM 0 HB ILE A 20 9.226 1.203 3.201 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.947 -0.444 5.123 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.981 1.306 5.025 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.232 -0.958 3.893 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.734 -0.987 2.186 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.730 -1.795 3.421 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.464 0.560 6.843 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.545 1.397 5.569 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.511 -0.379 5.670 1.00 0.00 H new ATOM 364 N VAL A 21 10.697 -1.243 0.777 1.00 0.00 N ATOM 365 CA VAL A 21 10.871 -2.523 0.096 1.00 0.00 C ATOM 366 C VAL A 21 11.995 -2.441 -0.937 1.00 0.00 C ATOM 367 O VAL A 21 11.811 -2.797 -2.100 1.00 0.00 O ATOM 368 CB VAL A 21 9.556 -2.923 -0.586 1.00 0.00 C ATOM 369 CG1 VAL A 21 9.325 -2.060 -1.835 1.00 0.00 C ATOM 370 CG2 VAL A 21 9.614 -4.403 -0.980 1.00 0.00 C ATOM 0 H VAL A 21 10.014 -0.622 0.343 1.00 0.00 H new ATOM 0 HA VAL A 21 11.143 -3.278 0.834 1.00 0.00 H new ATOM 0 HB VAL A 21 8.731 -2.764 0.108 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.389 -2.352 -2.311 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.273 -1.010 -1.547 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.148 -2.204 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.680 -4.687 -1.464 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.444 -4.564 -1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.760 -5.012 -0.088 1.00 0.00 H new ATOM 380 N GLN A 22 13.159 -1.971 -0.504 1.00 0.00 N ATOM 381 CA GLN A 22 14.301 -1.851 -1.404 1.00 0.00 C ATOM 382 C GLN A 22 14.786 -3.230 -1.838 1.00 0.00 C ATOM 383 O GLN A 22 15.904 -3.634 -1.518 1.00 0.00 O ATOM 384 CB GLN A 22 15.442 -1.099 -0.712 1.00 0.00 C ATOM 385 CG GLN A 22 14.948 0.277 -0.240 1.00 0.00 C ATOM 386 CD GLN A 22 16.000 1.344 -0.531 1.00 0.00 C ATOM 387 OE1 GLN A 22 17.091 1.313 0.038 1.00 0.00 O ATOM 388 NE2 GLN A 22 15.736 2.290 -1.390 1.00 0.00 N ATOM 0 H GLN A 22 13.337 -1.670 0.454 1.00 0.00 H new ATOM 0 HA GLN A 22 13.986 -1.293 -2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.807 -1.676 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 22 16.280 -0.979 -1.399 1.00 0.00 H new ATOM 0 HG2 GLN A 22 14.015 0.529 -0.744 1.00 0.00 H new ATOM 0 HG3 GLN A 22 14.735 0.248 0.829 1.00 0.00 H new ATOM 0 HE21 GLN A 22 14.831 2.314 -1.860 1.00 0.00 H new ATOM 0 HE22 GLN A 22 16.434 3.006 -1.591 1.00 0.00 H new ATOM 397 N ARG A 23 13.937 -3.947 -2.567 1.00 0.00 N ATOM 398 CA ARG A 23 14.291 -5.282 -3.039 1.00 0.00 C ATOM 399 C ARG A 23 14.728 -6.162 -1.873 1.00 0.00 C ATOM 400 O ARG A 23 14.706 -5.682 -0.752 1.00 0.00 O ATOM 401 CB ARG A 23 15.421 -5.192 -4.066 1.00 0.00 C ATOM 402 CG ARG A 23 14.937 -4.415 -5.293 1.00 0.00 C ATOM 403 CD ARG A 23 15.912 -4.631 -6.450 1.00 0.00 C ATOM 404 NE ARG A 23 15.831 -6.006 -6.930 1.00 0.00 N ATOM 405 CZ ARG A 23 16.336 -6.353 -8.110 1.00 0.00 C ATOM 406 NH1 ARG A 23 16.917 -5.457 -8.861 1.00 0.00 N ATOM 407 NH2 ARG A 23 16.252 -7.590 -8.518 1.00 0.00 N ATOM 408 OXT ARG A 23 15.078 -7.305 -2.118 1.00 0.00 O ATOM 0 H ARG A 23 13.007 -3.630 -2.842 1.00 0.00 H new ATOM 0 HA ARG A 23 13.413 -5.727 -3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.287 -4.696 -3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.741 -6.192 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.939 -4.748 -5.577 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.864 -3.353 -5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.682 -3.941 -7.262 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.929 -4.412 -6.124 1.00 0.00 H new ATOM 0 HE ARG A 23 15.379 -6.713 -6.350 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.984 -4.490 -8.543 1.00 0.00 H new ATOM 0 HH12 ARG A 23 17.304 -5.724 -9.766 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.799 -8.291 -7.932 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.639 -7.856 -9.423 1.00 0.00 H new TER 422 ARG A 23