USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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+ -107:sc= 0.0959 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 16 SER OG : rot 77:sc= 0.955 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 1.05 (180deg=0.951) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.140 -9.854 1.255 1.00 0.00 N ATOM 2 CA GLY A 1 -15.433 -8.467 1.571 1.00 0.00 C ATOM 3 C GLY A 1 -15.745 -7.670 0.302 1.00 0.00 C ATOM 4 O GLY A 1 -15.575 -8.171 -0.807 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.938 -10.453 1.548 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.991 -9.953 0.231 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.281 -10.151 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.281 -8.417 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.583 -8.020 2.086 1.00 0.00 H new ATOM 8 N LEU A 2 -16.197 -6.441 0.511 1.00 0.00 N ATOM 9 CA LEU A 2 -16.548 -5.575 -0.603 1.00 0.00 C ATOM 10 C LEU A 2 -15.325 -4.747 -1.003 1.00 0.00 C ATOM 11 O LEU A 2 -14.473 -4.449 -0.169 1.00 0.00 O ATOM 12 CB LEU A 2 -17.776 -4.730 -0.257 1.00 0.00 C ATOM 13 CG LEU A 2 -19.011 -5.503 0.209 1.00 0.00 C ATOM 14 CD1 LEU A 2 -20.134 -4.546 0.617 1.00 0.00 C ATOM 15 CD2 LEU A 2 -19.468 -6.501 -0.857 1.00 0.00 C ATOM 0 H LEU A 2 -16.328 -6.025 1.433 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.832 -6.167 -1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.498 -4.023 0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -18.048 -4.144 -1.135 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.740 -6.079 1.094 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -21.001 -5.120 0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.791 -3.910 1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -20.411 -3.926 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -20.347 -7.037 -0.500 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -19.716 -5.966 -1.774 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -18.666 -7.212 -1.057 1.00 0.00 H new ATOM 27 N PHE A 3 -15.278 -4.401 -2.281 1.00 0.00 N ATOM 28 CA PHE A 3 -14.188 -3.592 -2.798 1.00 0.00 C ATOM 29 C PHE A 3 -14.147 -2.224 -2.112 1.00 0.00 C ATOM 30 O PHE A 3 -13.073 -1.708 -1.812 1.00 0.00 O ATOM 31 CB PHE A 3 -14.447 -3.391 -4.292 1.00 0.00 C ATOM 32 CG PHE A 3 -13.406 -2.517 -4.993 1.00 0.00 C ATOM 33 CD1 PHE A 3 -12.139 -2.977 -5.168 1.00 0.00 C ATOM 34 CD2 PHE A 3 -13.749 -1.279 -5.442 1.00 0.00 C ATOM 35 CE1 PHE A 3 -11.173 -2.165 -5.819 1.00 0.00 C ATOM 36 CE2 PHE A 3 -12.783 -0.467 -6.092 1.00 0.00 C ATOM 37 CZ PHE A 3 -11.515 -0.927 -6.268 1.00 0.00 C ATOM 0 H PHE A 3 -15.978 -4.666 -2.974 1.00 0.00 H new ATOM 0 HA PHE A 3 -13.236 -4.091 -2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -14.475 -4.366 -4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -15.431 -2.941 -4.422 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.867 -3.960 -4.812 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -14.756 -0.914 -5.304 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.166 -2.530 -5.958 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -13.055 0.516 -6.447 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.780 -0.310 -6.764 1.00 0.00 H new ATOM 47 N GLY A 4 -15.333 -1.677 -1.884 1.00 0.00 N ATOM 48 CA GLY A 4 -15.447 -0.380 -1.239 1.00 0.00 C ATOM 49 C GLY A 4 -14.807 -0.401 0.151 1.00 0.00 C ATOM 50 O GLY A 4 -14.072 0.517 0.514 1.00 0.00 O ATOM 0 H GLY A 4 -16.223 -2.109 -2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.965 0.380 -1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.498 -0.102 -1.155 1.00 0.00 H new ATOM 54 N LYS A 5 -15.109 -1.458 0.891 1.00 0.00 N ATOM 55 CA LYS A 5 -14.610 -1.588 2.249 1.00 0.00 C ATOM 56 C LYS A 5 -13.097 -1.811 2.212 1.00 0.00 C ATOM 57 O LYS A 5 -12.347 -1.117 2.896 1.00 0.00 O ATOM 58 CB LYS A 5 -15.374 -2.680 2.998 1.00 0.00 C ATOM 59 CG LYS A 5 -16.815 -2.247 3.280 1.00 0.00 C ATOM 60 CD LYS A 5 -17.598 -3.363 3.973 1.00 0.00 C ATOM 61 CE LYS A 5 -18.978 -2.872 4.416 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.695 -3.936 5.154 1.00 0.00 N ATOM 0 H LYS A 5 -15.693 -2.232 0.575 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.784 -0.669 2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.375 -3.597 2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.868 -2.904 3.937 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.814 -1.355 3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.307 -1.979 2.345 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.710 -4.209 3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.040 -3.720 4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.871 -1.991 5.049 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.560 -2.570 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.629 -3.586 5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.814 -4.766 4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.146 -4.205 5.996 1.00 0.00 H new ATOM 76 N LEU A 6 -12.694 -2.783 1.407 1.00 0.00 N ATOM 77 CA LEU A 6 -11.279 -3.057 1.214 1.00 0.00 C ATOM 78 C LEU A 6 -10.535 -1.738 0.994 1.00 0.00 C ATOM 79 O LEU A 6 -9.506 -1.491 1.622 1.00 0.00 O ATOM 80 CB LEU A 6 -11.079 -4.071 0.086 1.00 0.00 C ATOM 81 CG LEU A 6 -11.346 -5.534 0.444 1.00 0.00 C ATOM 82 CD1 LEU A 6 -11.578 -6.373 -0.813 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.219 -6.100 1.312 1.00 0.00 C ATOM 0 H LEU A 6 -13.322 -3.391 0.881 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.855 -3.519 2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.731 -3.796 -0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.053 -3.987 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.261 -5.580 1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.765 -7.409 -0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.439 -5.984 -1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.695 -6.325 -1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.433 -7.141 1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.276 -6.040 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.145 -5.523 2.234 1.00 0.00 H new ATOM 95 N ILE A 7 -11.083 -0.926 0.103 1.00 0.00 N ATOM 96 CA ILE A 7 -10.409 0.290 -0.316 1.00 0.00 C ATOM 97 C ILE A 7 -10.344 1.264 0.863 1.00 0.00 C ATOM 98 O ILE A 7 -9.282 1.805 1.167 1.00 0.00 O ATOM 99 CB ILE A 7 -11.082 0.875 -1.560 1.00 0.00 C ATOM 100 CG1 ILE A 7 -10.728 0.062 -2.807 1.00 0.00 C ATOM 101 CG2 ILE A 7 -10.738 2.356 -1.725 1.00 0.00 C ATOM 102 CD1 ILE A 7 -9.360 0.470 -3.358 1.00 0.00 C ATOM 0 H ILE A 7 -11.987 -1.087 -0.341 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.382 0.074 -0.609 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.162 0.809 -1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.724 -1.000 -2.564 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.491 0.211 -3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.229 2.746 -2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.081 2.909 -0.850 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.659 2.470 -1.826 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.133 -0.123 -4.244 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.375 1.527 -3.623 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.596 0.297 -2.600 1.00 0.00 H new ATOM 114 N LYS A 8 -11.493 1.458 1.492 1.00 0.00 N ATOM 115 CA LYS A 8 -11.561 2.286 2.685 1.00 0.00 C ATOM 116 C LYS A 8 -10.408 1.920 3.622 1.00 0.00 C ATOM 117 O LYS A 8 -9.725 2.800 4.144 1.00 0.00 O ATOM 118 CB LYS A 8 -12.942 2.173 3.336 1.00 0.00 C ATOM 119 CG LYS A 8 -13.989 2.952 2.538 1.00 0.00 C ATOM 120 CD LYS A 8 -14.015 4.424 2.956 1.00 0.00 C ATOM 121 CE LYS A 8 -15.069 5.200 2.165 1.00 0.00 C ATOM 122 NZ LYS A 8 -15.067 6.627 2.559 1.00 0.00 N ATOM 0 H LYS A 8 -12.384 1.057 1.199 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.440 3.338 2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.234 1.125 3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.899 2.554 4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.770 2.877 1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.973 2.509 2.693 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.227 4.499 4.022 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.033 4.869 2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.869 5.111 1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -16.055 4.769 2.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.788 7.139 2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.280 6.707 3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.131 7.039 2.368 1.00 0.00 H new ATOM 136 N LYS A 9 -10.227 0.620 3.805 1.00 0.00 N ATOM 137 CA LYS A 9 -9.279 0.129 4.791 1.00 0.00 C ATOM 138 C LYS A 9 -7.863 0.219 4.220 1.00 0.00 C ATOM 139 O LYS A 9 -6.911 0.487 4.951 1.00 0.00 O ATOM 140 CB LYS A 9 -9.667 -1.276 5.254 1.00 0.00 C ATOM 141 CG LYS A 9 -11.005 -1.259 5.998 1.00 0.00 C ATOM 142 CD LYS A 9 -10.819 -0.808 7.449 1.00 0.00 C ATOM 143 CE LYS A 9 -12.125 -0.939 8.234 1.00 0.00 C ATOM 144 NZ LYS A 9 -11.938 -0.483 9.630 1.00 0.00 N ATOM 0 H LYS A 9 -10.720 -0.108 3.288 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.303 0.752 5.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.734 -1.941 4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.890 -1.676 5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.699 -0.588 5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.450 -2.254 5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.043 -1.408 7.924 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.479 0.227 7.471 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.906 -0.349 7.754 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.459 -1.977 8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.834 -0.578 10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.208 -1.063 10.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.641 0.514 9.633 1.00 0.00 H new ATOM 158 N PHE A 10 -7.769 -0.010 2.918 1.00 0.00 N ATOM 159 CA PHE A 10 -6.475 -0.206 2.284 1.00 0.00 C ATOM 160 C PHE A 10 -6.429 0.471 0.913 1.00 0.00 C ATOM 161 O PHE A 10 -6.291 -0.199 -0.110 1.00 0.00 O ATOM 162 CB PHE A 10 -6.289 -1.713 2.103 1.00 0.00 C ATOM 163 CG PHE A 10 -6.486 -2.524 3.386 1.00 0.00 C ATOM 164 CD1 PHE A 10 -5.650 -2.335 4.443 1.00 0.00 C ATOM 165 CD2 PHE A 10 -7.493 -3.432 3.470 1.00 0.00 C ATOM 166 CE1 PHE A 10 -5.832 -3.087 5.634 1.00 0.00 C ATOM 167 CE2 PHE A 10 -7.675 -4.184 4.660 1.00 0.00 C ATOM 168 CZ PHE A 10 -6.840 -3.996 5.718 1.00 0.00 C ATOM 0 H PHE A 10 -8.567 -0.064 2.285 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.688 0.229 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.993 -2.068 1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.287 -1.901 1.717 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.849 -1.614 4.376 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.156 -3.582 2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.169 -2.937 6.474 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.476 -4.905 4.726 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.978 -4.568 6.624 1.00 0.00 H new ATOM 178 N GLY A 11 -6.548 1.790 0.935 1.00 0.00 N ATOM 179 CA GLY A 11 -6.366 2.578 -0.271 1.00 0.00 C ATOM 180 C GLY A 11 -4.930 2.466 -0.788 1.00 0.00 C ATOM 181 O GLY A 11 -4.105 3.341 -0.532 1.00 0.00 O ATOM 0 H GLY A 11 -6.768 2.333 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.060 2.239 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.602 3.622 -0.066 1.00 0.00 H new ATOM 185 N ARG A 12 -4.677 1.383 -1.507 1.00 0.00 N ATOM 186 CA ARG A 12 -3.358 1.150 -2.069 1.00 0.00 C ATOM 187 C ARG A 12 -2.309 1.092 -0.958 1.00 0.00 C ATOM 188 O ARG A 12 -1.139 1.399 -1.186 1.00 0.00 O ATOM 189 CB ARG A 12 -2.980 2.251 -3.062 1.00 0.00 C ATOM 190 CG ARG A 12 -4.059 2.419 -4.133 1.00 0.00 C ATOM 191 CD ARG A 12 -3.628 3.437 -5.191 1.00 0.00 C ATOM 192 NE ARG A 12 -4.700 3.604 -6.198 1.00 0.00 N ATOM 193 CZ ARG A 12 -4.627 4.444 -7.240 1.00 0.00 C ATOM 194 NH1 ARG A 12 -3.527 5.186 -7.427 1.00 0.00 N ATOM 195 NH2 ARG A 12 -5.654 4.541 -8.095 1.00 0.00 N ATOM 0 H ARG A 12 -5.363 0.657 -1.713 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.386 0.196 -2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.841 3.192 -2.531 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.028 2.008 -3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.258 1.458 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.990 2.744 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.409 4.395 -4.718 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.711 3.104 -5.676 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.547 3.045 -6.092 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.745 5.112 -6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.472 5.825 -8.220 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.491 3.976 -7.953 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.599 5.180 -8.888 1.00 0.00 H new ATOM 209 N LYS A 13 -2.764 0.697 0.222 1.00 0.00 N ATOM 210 CA LYS A 13 -1.864 0.510 1.347 1.00 0.00 C ATOM 211 C LYS A 13 -1.075 -0.787 1.153 1.00 0.00 C ATOM 212 O LYS A 13 0.112 -0.849 1.470 1.00 0.00 O ATOM 213 CB LYS A 13 -2.637 0.568 2.666 1.00 0.00 C ATOM 214 CG LYS A 13 -3.197 1.971 2.912 1.00 0.00 C ATOM 215 CD LYS A 13 -2.137 2.884 3.533 1.00 0.00 C ATOM 216 CE LYS A 13 -2.720 4.261 3.855 1.00 0.00 C ATOM 217 NZ LYS A 13 -1.682 5.140 4.437 1.00 0.00 N ATOM 0 H LYS A 13 -3.745 0.501 0.423 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.138 1.322 1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.453 -0.155 2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.981 0.285 3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.544 2.398 1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.062 1.910 3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.747 2.428 4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.298 2.992 2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.121 4.714 2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.550 4.157 4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.095 6.071 4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.318 4.714 5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.903 5.254 3.758 1.00 0.00 H new ATOM 231 N ALA A 14 -1.767 -1.791 0.635 1.00 0.00 N ATOM 232 CA ALA A 14 -1.135 -3.069 0.353 1.00 0.00 C ATOM 233 C ALA A 14 -0.060 -2.877 -0.719 1.00 0.00 C ATOM 234 O ALA A 14 0.990 -3.515 -0.672 1.00 0.00 O ATOM 235 CB ALA A 14 -2.199 -4.084 -0.065 1.00 0.00 C ATOM 0 H ALA A 14 -2.759 -1.746 0.403 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.645 -3.459 1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.725 -5.042 -0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.921 -4.207 0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.711 -3.727 -0.959 1.00 0.00 H new ATOM 241 N ILE A 15 -0.359 -1.992 -1.660 1.00 0.00 N ATOM 242 CA ILE A 15 0.557 -1.726 -2.756 1.00 0.00 C ATOM 243 C ILE A 15 1.750 -0.923 -2.234 1.00 0.00 C ATOM 244 O ILE A 15 2.895 -1.216 -2.572 1.00 0.00 O ATOM 245 CB ILE A 15 -0.178 -1.054 -3.917 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.254 -1.976 -4.493 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.807 -0.583 -4.989 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.184 -1.212 -5.437 1.00 0.00 C ATOM 0 H ILE A 15 -1.223 -1.450 -1.685 1.00 0.00 H new ATOM 0 HA ILE A 15 0.952 -2.659 -3.158 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.685 -0.169 -3.533 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.783 -2.800 -5.029 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.834 -2.415 -3.681 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.259 -0.109 -5.803 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.503 0.134 -4.554 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.362 -1.438 -5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.939 -1.891 -5.832 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.672 -0.404 -4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.604 -0.795 -6.261 1.00 0.00 H new ATOM 260 N SER A 16 1.439 0.074 -1.419 1.00 0.00 N ATOM 261 CA SER A 16 2.472 0.924 -0.850 1.00 0.00 C ATOM 262 C SER A 16 3.440 0.083 -0.015 1.00 0.00 C ATOM 263 O SER A 16 4.651 0.296 -0.060 1.00 0.00 O ATOM 264 CB SER A 16 1.861 2.036 0.005 1.00 0.00 C ATOM 265 OG SER A 16 1.142 2.981 -0.783 1.00 0.00 O ATOM 0 H SER A 16 0.488 0.312 -1.139 1.00 0.00 H new ATOM 0 HA SER A 16 3.020 1.392 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.192 1.598 0.746 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.652 2.548 0.553 1.00 0.00 H new ATOM 0 HG SER A 16 0.276 2.601 -1.039 1.00 0.00 H new ATOM 271 N TYR A 17 2.870 -0.854 0.727 1.00 0.00 N ATOM 272 CA TYR A 17 3.665 -1.718 1.584 1.00 0.00 C ATOM 273 C TYR A 17 4.513 -2.684 0.754 1.00 0.00 C ATOM 274 O TYR A 17 5.635 -3.014 1.133 1.00 0.00 O ATOM 275 CB TYR A 17 2.665 -2.521 2.418 1.00 0.00 C ATOM 276 CG TYR A 17 3.317 -3.501 3.395 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.694 -3.075 4.652 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.528 -4.813 3.020 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.307 -3.998 5.573 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.141 -5.736 3.940 1.00 0.00 C ATOM 281 CZ TYR A 17 4.500 -5.282 5.171 1.00 0.00 C ATOM 282 OH TYR A 17 5.079 -6.154 6.040 1.00 0.00 O ATOM 0 H TYR A 17 1.866 -1.035 0.753 1.00 0.00 H new ATOM 0 HA TYR A 17 4.344 -1.128 2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.036 -1.829 2.978 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.009 -3.075 1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.529 -2.049 4.946 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.233 -5.147 2.036 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.606 -3.677 6.560 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.312 -6.765 3.659 1.00 0.00 H new ATOM 0 HH TYR A 17 5.153 -7.036 5.618 1.00 0.00 H new ATOM 292 N ALA A 18 3.941 -3.110 -0.363 1.00 0.00 N ATOM 293 CA ALA A 18 4.634 -4.025 -1.255 1.00 0.00 C ATOM 294 C ALA A 18 5.850 -3.319 -1.860 1.00 0.00 C ATOM 295 O ALA A 18 6.923 -3.909 -1.970 1.00 0.00 O ATOM 296 CB ALA A 18 3.663 -4.531 -2.323 1.00 0.00 C ATOM 0 H ALA A 18 3.007 -2.839 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 18 4.997 -4.894 -0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.183 -5.217 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.833 -5.050 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.280 -3.687 -2.896 1.00 0.00 H new ATOM 302 N VAL A 19 5.639 -2.066 -2.236 1.00 0.00 N ATOM 303 CA VAL A 19 6.693 -1.286 -2.861 1.00 0.00 C ATOM 304 C VAL A 19 7.769 -0.965 -1.822 1.00 0.00 C ATOM 305 O VAL A 19 8.961 -1.072 -2.103 1.00 0.00 O ATOM 306 CB VAL A 19 6.101 -0.035 -3.515 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.201 0.960 -3.892 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.253 -0.403 -4.735 1.00 0.00 C ATOM 0 H VAL A 19 4.754 -1.572 -2.120 1.00 0.00 H new ATOM 0 HA VAL A 19 7.170 -1.858 -3.657 1.00 0.00 H new ATOM 0 HB VAL A 19 5.449 0.447 -2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.753 1.839 -4.355 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.744 1.259 -2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.890 0.492 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.844 0.504 -5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.874 -0.919 -5.467 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.436 -1.056 -4.427 1.00 0.00 H new ATOM 318 N LYS A 20 7.308 -0.576 -0.641 1.00 0.00 N ATOM 319 CA LYS A 20 8.216 -0.238 0.441 1.00 0.00 C ATOM 320 C LYS A 20 9.054 -1.466 0.800 1.00 0.00 C ATOM 321 O LYS A 20 10.260 -1.356 1.019 1.00 0.00 O ATOM 322 CB LYS A 20 7.442 0.345 1.626 1.00 0.00 C ATOM 323 CG LYS A 20 7.023 1.790 1.350 1.00 0.00 C ATOM 324 CD LYS A 20 8.109 2.771 1.797 1.00 0.00 C ATOM 325 CE LYS A 20 7.644 4.219 1.630 1.00 0.00 C ATOM 326 NZ LYS A 20 8.639 5.152 2.203 1.00 0.00 N ATOM 0 H LYS A 20 6.318 -0.488 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 20 8.910 0.542 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.558 -0.262 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.060 0.307 2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.828 1.919 0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.092 2.009 1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.364 2.586 2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.015 2.607 1.213 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.496 4.440 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.681 4.357 2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.237 6.111 2.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.886 4.847 3.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.494 5.155 1.610 1.00 0.00 H new ATOM 340 N LYS A 21 8.385 -2.608 0.847 1.00 0.00 N ATOM 341 CA LYS A 21 9.050 -3.853 1.193 1.00 0.00 C ATOM 342 C LYS A 21 10.127 -4.158 0.150 1.00 0.00 C ATOM 343 O LYS A 21 11.244 -4.534 0.498 1.00 0.00 O ATOM 344 CB LYS A 21 8.027 -4.977 1.368 1.00 0.00 C ATOM 345 CG LYS A 21 8.715 -6.294 1.731 1.00 0.00 C ATOM 346 CD LYS A 21 7.687 -7.393 2.006 1.00 0.00 C ATOM 347 CE LYS A 21 8.375 -8.727 2.301 1.00 0.00 C ATOM 348 NZ LYS A 21 7.372 -9.787 2.543 1.00 0.00 N ATOM 0 H LYS A 21 7.388 -2.698 0.651 1.00 0.00 H new ATOM 0 HA LYS A 21 9.554 -3.761 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.315 -4.707 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.458 -5.102 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.372 -6.601 0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.343 -6.150 2.610 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.062 -7.107 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.028 -7.503 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.013 -9.007 1.463 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.021 -8.624 3.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.857 -10.685 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.780 -9.526 3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.772 -9.896 1.700 1.00 0.00 H new ATOM 362 N ALA A 22 9.751 -3.985 -1.110 1.00 0.00 N ATOM 363 CA ALA A 22 10.574 -4.461 -2.208 1.00 0.00 C ATOM 364 C ALA A 22 11.465 -3.322 -2.704 1.00 0.00 C ATOM 365 O ALA A 22 12.185 -3.476 -3.690 1.00 0.00 O ATOM 366 CB ALA A 22 9.675 -5.022 -3.313 1.00 0.00 C ATOM 0 H ALA A 22 8.888 -3.522 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 22 11.227 -5.268 -1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.292 -5.379 -4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.084 -5.848 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.008 -4.238 -3.672 1.00 0.00 H new ATOM 372 N ARG A 23 11.389 -2.204 -1.998 1.00 0.00 N ATOM 373 CA ARG A 23 12.180 -1.038 -2.355 1.00 0.00 C ATOM 374 C ARG A 23 12.103 0.015 -1.247 1.00 0.00 C ATOM 375 O ARG A 23 11.244 0.894 -1.280 1.00 0.00 O ATOM 376 CB ARG A 23 11.694 -0.423 -3.668 1.00 0.00 C ATOM 377 CG ARG A 23 12.699 0.602 -4.200 1.00 0.00 C ATOM 378 CD ARG A 23 12.258 1.148 -5.559 1.00 0.00 C ATOM 379 NE ARG A 23 12.420 0.107 -6.599 1.00 0.00 N ATOM 380 CZ ARG A 23 12.015 0.245 -7.869 1.00 0.00 C ATOM 381 NH1 ARG A 23 11.488 1.406 -8.282 1.00 0.00 N ATOM 382 NH2 ARG A 23 12.140 -0.777 -8.727 1.00 0.00 N ATOM 0 H ARG A 23 10.792 -2.080 -1.180 1.00 0.00 H new ATOM 0 HA ARG A 23 13.213 -1.364 -2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.545 -1.209 -4.408 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.728 0.057 -3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.798 1.422 -3.489 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.682 0.139 -4.291 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.217 1.467 -5.511 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.850 2.026 -5.817 1.00 0.00 H new ATOM 0 HE ARG A 23 12.868 -0.770 -6.332 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.395 2.185 -7.630 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.180 1.511 -9.249 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.543 -1.660 -8.413 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.832 -0.672 -9.694 1.00 0.00 H new ATOM 396 N GLY A 24 13.015 -0.108 -0.293 1.00 0.00 N ATOM 397 CA GLY A 24 13.026 0.786 0.851 1.00 0.00 C ATOM 398 C GLY A 24 13.513 2.181 0.453 1.00 0.00 C ATOM 399 O GLY A 24 13.390 3.130 1.226 1.00 0.00 O ATOM 0 H GLY A 24 13.751 -0.814 -0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.024 0.854 1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.673 0.379 1.628 1.00 0.00 H new ATOM 403 N LYS A 25 14.058 2.261 -0.752 1.00 0.00 N ATOM 404 CA LYS A 25 14.520 3.532 -1.281 1.00 0.00 C ATOM 405 C LYS A 25 13.314 4.416 -1.602 1.00 0.00 C ATOM 406 O LYS A 25 13.430 5.640 -1.641 1.00 0.00 O ATOM 407 CB LYS A 25 15.452 3.308 -2.474 1.00 0.00 C ATOM 408 CG LYS A 25 16.752 2.631 -2.035 1.00 0.00 C ATOM 409 CD LYS A 25 17.611 2.256 -3.245 1.00 0.00 C ATOM 410 CE LYS A 25 18.942 1.645 -2.803 1.00 0.00 C ATOM 411 NZ LYS A 25 19.765 1.290 -3.982 1.00 0.00 N ATOM 0 H LYS A 25 14.190 1.466 -1.377 1.00 0.00 H new ATOM 0 HA LYS A 25 15.114 4.061 -0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.951 2.692 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.677 4.263 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.311 3.300 -1.381 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.523 1.736 -1.456 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.072 1.547 -3.873 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.797 3.142 -3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.483 2.352 -2.174 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.759 0.756 -2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.665 0.877 -3.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.253 0.599 -4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.955 2.145 -4.543 1.00 0.00 H new ATOM 425 N HIS A 26 12.183 3.762 -1.821 1.00 0.00 N ATOM 426 CA HIS A 26 10.964 4.471 -2.174 1.00 0.00 C ATOM 427 C HIS A 26 10.406 5.177 -0.937 1.00 0.00 C ATOM 428 O HIS A 26 10.447 4.628 0.139 1.00 0.00 O ATOM 429 CB HIS A 26 9.953 3.524 -2.823 1.00 0.00 C ATOM 430 CG HIS A 26 8.693 4.206 -3.300 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.632 4.932 -4.476 1.00 0.00 N ATOM 432 CD2 HIS A 26 7.446 4.262 -2.747 1.00 0.00 C ATOM 433 CE1 HIS A 26 7.400 5.400 -4.615 1.00 0.00 C ATOM 434 NE2 HIS A 26 6.668 4.985 -3.543 1.00 0.00 N ATOM 435 OXT HIS A 26 9.919 6.352 -1.169 1.00 0.00 O ATOM 0 H HIS A 26 12.085 2.749 -1.761 1.00 0.00 H new ATOM 0 HA HIS A 26 11.186 5.236 -2.918 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.427 3.026 -3.669 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.685 2.748 -2.106 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.144 3.797 -1.820 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.039 6.004 -5.434 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.683 5.196 -3.379 1.00 0.00 H new TER 444 HIS A 26