USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 THR N :NH3+ -150:sc= 1.33 (180deg=1.18) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0582 USER MOD Single : A 6 LYS NZ :NH3+ -98:sc= 1.16 (180deg=0.675) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0592) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= 1.29 (180deg=1) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.594 USER MOD Single : A 22 ASN : amide:sc= 1.15 K(o=1.1,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.775 -11.020 -2.069 1.00 0.00 N ATOM 2 CA THR A 1 -11.889 -10.146 -1.657 1.00 0.00 C ATOM 3 C THR A 1 -11.402 -8.725 -1.426 1.00 0.00 C ATOM 4 O THR A 1 -10.231 -8.423 -1.664 1.00 0.00 O ATOM 5 CB THR A 1 -12.553 -10.666 -0.372 1.00 0.00 C ATOM 6 OG1 THR A 1 -11.550 -11.039 0.576 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.460 -11.852 -0.661 1.00 0.00 C ATOM 0 H1 THR A 1 -11.137 -11.777 -2.684 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.068 -10.460 -2.588 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.333 -11.440 -1.226 1.00 0.00 H new ATOM 0 HA THR A 1 -12.622 -10.151 -2.464 1.00 0.00 H new ATOM 0 HB THR A 1 -13.166 -9.865 0.042 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.979 -11.368 1.393 1.00 0.00 H new ATOM 0 HG21 THR A 1 -13.915 -12.197 0.268 1.00 0.00 H new ATOM 0 HG22 THR A 1 -14.242 -11.551 -1.358 1.00 0.00 H new ATOM 0 HG23 THR A 1 -12.874 -12.660 -1.100 1.00 0.00 H new ATOM 17 N ASP A 2 -12.280 -7.856 -0.945 1.00 0.00 N ATOM 18 CA ASP A 2 -11.915 -6.465 -0.715 1.00 0.00 C ATOM 19 C ASP A 2 -10.876 -6.366 0.397 1.00 0.00 C ATOM 20 O ASP A 2 -10.036 -5.468 0.395 1.00 0.00 O ATOM 21 CB ASP A 2 -13.145 -5.631 -0.367 1.00 0.00 C ATOM 22 CG ASP A 2 -12.879 -4.146 -0.477 1.00 0.00 C ATOM 23 OD1 ASP A 2 -13.009 -3.602 -1.593 1.00 0.00 O ATOM 24 OD2 ASP A 2 -12.553 -3.513 0.547 1.00 0.00 O ATOM 0 H ASP A 2 -13.245 -8.087 -0.708 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.483 -6.070 -1.634 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.965 -5.902 -1.032 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.466 -5.867 0.648 1.00 0.00 H new ATOM 29 N GLU A 3 -10.931 -7.303 1.340 1.00 0.00 N ATOM 30 CA GLU A 3 -9.927 -7.381 2.397 1.00 0.00 C ATOM 31 C GLU A 3 -8.542 -7.591 1.797 1.00 0.00 C ATOM 32 O GLU A 3 -7.566 -6.964 2.220 1.00 0.00 O ATOM 33 CB GLU A 3 -10.244 -8.520 3.365 1.00 0.00 C ATOM 34 CG GLU A 3 -11.556 -8.344 4.106 1.00 0.00 C ATOM 35 CD GLU A 3 -11.777 -9.416 5.148 1.00 0.00 C ATOM 36 OE1 GLU A 3 -12.296 -10.497 4.799 1.00 0.00 O ATOM 37 OE2 GLU A 3 -11.432 -9.185 6.323 1.00 0.00 O ATOM 0 H GLU A 3 -11.658 -8.017 1.394 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.943 -6.440 2.946 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.273 -9.458 2.811 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.435 -8.603 4.091 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.571 -7.366 4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.379 -8.360 3.391 1.00 0.00 H new ATOM 44 N ASP A 4 -8.468 -8.466 0.800 1.00 0.00 N ATOM 45 CA ASP A 4 -7.214 -8.721 0.096 1.00 0.00 C ATOM 46 C ASP A 4 -6.763 -7.466 -0.631 1.00 0.00 C ATOM 47 O ASP A 4 -5.567 -7.185 -0.731 1.00 0.00 O ATOM 48 CB ASP A 4 -7.366 -9.861 -0.914 1.00 0.00 C ATOM 49 CG ASP A 4 -7.697 -11.186 -0.271 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.762 -11.916 0.122 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.895 -11.512 -0.168 1.00 0.00 O ATOM 0 H ASP A 4 -9.260 -9.011 0.460 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.468 -9.010 0.837 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.150 -9.604 -1.626 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.441 -9.961 -1.481 1.00 0.00 H new ATOM 56 N VAL A 5 -7.731 -6.715 -1.132 1.00 0.00 N ATOM 57 CA VAL A 5 -7.450 -5.467 -1.818 1.00 0.00 C ATOM 58 C VAL A 5 -6.887 -4.432 -0.857 1.00 0.00 C ATOM 59 O VAL A 5 -5.885 -3.784 -1.154 1.00 0.00 O ATOM 60 CB VAL A 5 -8.703 -4.908 -2.510 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.428 -3.523 -3.064 1.00 0.00 C ATOM 62 CG2 VAL A 5 -9.146 -5.849 -3.613 1.00 0.00 C ATOM 0 H VAL A 5 -8.722 -6.951 -1.075 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.704 -5.683 -2.583 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.506 -4.827 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.325 -3.141 -3.551 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.145 -2.855 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.616 -3.576 -3.789 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.035 -5.447 -4.099 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.346 -5.952 -4.346 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.376 -6.826 -3.187 1.00 0.00 H new ATOM 72 N LYS A 6 -7.526 -4.295 0.297 1.00 0.00 N ATOM 73 CA LYS A 6 -7.049 -3.388 1.333 1.00 0.00 C ATOM 74 C LYS A 6 -5.597 -3.692 1.672 1.00 0.00 C ATOM 75 O LYS A 6 -4.812 -2.792 1.970 1.00 0.00 O ATOM 76 CB LYS A 6 -7.897 -3.522 2.596 1.00 0.00 C ATOM 77 CG LYS A 6 -9.334 -3.055 2.446 1.00 0.00 C ATOM 78 CD LYS A 6 -10.027 -2.989 3.798 1.00 0.00 C ATOM 79 CE LYS A 6 -11.490 -2.599 3.673 1.00 0.00 C ATOM 80 NZ LYS A 6 -12.320 -3.704 3.130 1.00 0.00 N ATOM 0 H LYS A 6 -8.378 -4.801 0.540 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.129 -2.369 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.899 -4.567 2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.425 -2.952 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.354 -2.073 1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.875 -3.735 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.952 -3.958 4.291 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.513 -2.268 4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.871 -2.307 4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.578 -1.728 3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.462 -3.562 2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.837 -4.611 3.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.243 -3.713 3.610 1.00 0.00 H new ATOM 94 N LYS A 7 -5.253 -4.969 1.599 1.00 0.00 N ATOM 95 CA LYS A 7 -3.917 -5.427 1.932 1.00 0.00 C ATOM 96 C LYS A 7 -2.889 -4.875 0.951 1.00 0.00 C ATOM 97 O LYS A 7 -1.920 -4.229 1.358 1.00 0.00 O ATOM 98 CB LYS A 7 -3.872 -6.956 1.936 1.00 0.00 C ATOM 99 CG LYS A 7 -2.519 -7.529 2.327 1.00 0.00 C ATOM 100 CD LYS A 7 -2.546 -9.050 2.378 1.00 0.00 C ATOM 101 CE LYS A 7 -3.452 -9.556 3.492 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.408 -11.037 3.625 1.00 0.00 N ATOM 0 H LYS A 7 -5.889 -5.711 1.309 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.669 -5.059 2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.628 -7.331 2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.138 -7.321 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.765 -7.202 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.225 -7.137 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.892 -9.441 1.421 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.535 -9.428 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.154 -9.099 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.477 -9.241 3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.040 -11.335 4.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.718 -11.475 2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.436 -11.338 3.839 1.00 0.00 H new ATOM 116 N TRP A 8 -3.103 -5.115 -0.341 1.00 0.00 N ATOM 117 CA TRP A 8 -2.140 -4.688 -1.344 1.00 0.00 C ATOM 118 C TRP A 8 -2.191 -3.184 -1.531 1.00 0.00 C ATOM 119 O TRP A 8 -1.175 -2.558 -1.835 1.00 0.00 O ATOM 120 CB TRP A 8 -2.354 -5.405 -2.684 1.00 0.00 C ATOM 121 CG TRP A 8 -3.533 -4.945 -3.487 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.734 -5.564 -3.580 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.615 -3.789 -4.330 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.563 -4.875 -4.428 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.899 -3.777 -4.897 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.731 -2.765 -4.652 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -5.316 -2.782 -5.772 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -3.146 -1.773 -5.520 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.430 -1.788 -6.071 1.00 0.00 C ATOM 0 H TRP A 8 -3.923 -5.596 -0.711 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.150 -4.962 -0.980 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.456 -5.281 -3.289 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.464 -6.472 -2.491 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.001 -6.472 -3.060 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.518 -5.139 -4.669 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.737 -2.745 -4.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.307 -2.795 -6.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.467 -0.973 -5.777 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.727 -0.999 -6.746 1.00 0.00 H new ATOM 140 N ARG A 9 -3.379 -2.611 -1.350 1.00 0.00 N ATOM 141 CA ARG A 9 -3.572 -1.188 -1.556 1.00 0.00 C ATOM 142 C ARG A 9 -2.604 -0.385 -0.712 1.00 0.00 C ATOM 143 O ARG A 9 -1.853 0.443 -1.225 1.00 0.00 O ATOM 144 CB ARG A 9 -5.003 -0.760 -1.236 1.00 0.00 C ATOM 145 CG ARG A 9 -5.946 -0.822 -2.424 1.00 0.00 C ATOM 146 CD ARG A 9 -7.311 -0.255 -2.067 1.00 0.00 C ATOM 147 NE ARG A 9 -8.188 -0.143 -3.232 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.372 0.464 -3.213 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.836 0.996 -2.090 1.00 0.00 N ATOM 150 NH2 ARG A 9 -10.095 0.541 -4.320 1.00 0.00 N ATOM 0 H ARG A 9 -4.218 -3.114 -1.061 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.381 -0.990 -2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.393 -1.397 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.989 0.259 -0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.523 -0.262 -3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.053 -1.855 -2.755 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.783 -0.893 -1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.186 0.728 -1.613 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.874 -0.554 -4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.284 0.941 -1.234 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.744 1.460 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.744 0.135 -5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.003 1.006 -4.305 1.00 0.00 H new ATOM 164 N GLU A 10 -2.609 -0.659 0.580 1.00 0.00 N ATOM 165 CA GLU A 10 -1.754 0.054 1.503 1.00 0.00 C ATOM 166 C GLU A 10 -0.307 -0.395 1.349 1.00 0.00 C ATOM 167 O GLU A 10 0.610 0.390 1.559 1.00 0.00 O ATOM 168 CB GLU A 10 -2.239 -0.145 2.935 1.00 0.00 C ATOM 169 CG GLU A 10 -2.205 -1.589 3.398 1.00 0.00 C ATOM 170 CD GLU A 10 -2.678 -1.756 4.823 1.00 0.00 C ATOM 171 OE1 GLU A 10 -3.905 -1.733 5.050 1.00 0.00 O ATOM 172 OE2 GLU A 10 -1.829 -1.914 5.725 1.00 0.00 O ATOM 0 H GLU A 10 -3.198 -1.372 1.011 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.801 1.118 1.272 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.623 0.456 3.604 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.259 0.230 3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.830 -2.192 2.739 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.188 -1.971 3.310 1.00 0.00 H new ATOM 179 N GLU A 11 -0.109 -1.652 0.960 1.00 0.00 N ATOM 180 CA GLU A 11 1.231 -2.183 0.735 1.00 0.00 C ATOM 181 C GLU A 11 1.952 -1.366 -0.329 1.00 0.00 C ATOM 182 O GLU A 11 3.067 -0.889 -0.115 1.00 0.00 O ATOM 183 CB GLU A 11 1.163 -3.648 0.302 1.00 0.00 C ATOM 184 CG GLU A 11 2.520 -4.252 -0.023 1.00 0.00 C ATOM 185 CD GLU A 11 2.425 -5.701 -0.446 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.370 -6.580 0.439 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.405 -5.969 -1.663 1.00 0.00 O ATOM 0 H GLU A 11 -0.860 -2.321 0.794 1.00 0.00 H new ATOM 0 HA GLU A 11 1.785 -2.118 1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.696 -4.231 1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.520 -3.729 -0.574 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.989 -3.675 -0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.167 -4.174 0.851 1.00 0.00 H new ATOM 194 N ARG A 12 1.289 -1.192 -1.466 1.00 0.00 N ATOM 195 CA ARG A 12 1.840 -0.415 -2.564 1.00 0.00 C ATOM 196 C ARG A 12 1.959 1.055 -2.185 1.00 0.00 C ATOM 197 O ARG A 12 2.875 1.747 -2.630 1.00 0.00 O ATOM 198 CB ARG A 12 0.977 -0.577 -3.814 1.00 0.00 C ATOM 199 CG ARG A 12 1.200 -1.894 -4.541 1.00 0.00 C ATOM 200 CD ARG A 12 0.375 -1.972 -5.814 1.00 0.00 C ATOM 201 NE ARG A 12 0.623 -0.837 -6.702 1.00 0.00 N ATOM 202 CZ ARG A 12 -0.044 -0.619 -7.836 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.958 -1.489 -8.249 1.00 0.00 N ATOM 204 NH2 ARG A 12 0.212 0.464 -8.559 1.00 0.00 N ATOM 0 H ARG A 12 0.364 -1.582 -1.650 1.00 0.00 H new ATOM 0 HA ARG A 12 2.841 -0.790 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.073 -0.500 -3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.185 0.246 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.257 -2.003 -4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.937 -2.723 -3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.606 -2.899 -6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.684 -2.006 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 12 1.350 -0.172 -6.438 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.151 -2.326 -7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.467 -1.321 -9.117 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.919 1.130 -8.247 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.298 0.631 -9.426 1.00 0.00 H new ATOM 218 N LYS A 13 1.043 1.526 -1.349 1.00 0.00 N ATOM 219 CA LYS A 13 1.093 2.889 -0.861 1.00 0.00 C ATOM 220 C LYS A 13 2.332 3.114 -0.002 1.00 0.00 C ATOM 221 O LYS A 13 3.068 4.079 -0.200 1.00 0.00 O ATOM 222 CB LYS A 13 -0.172 3.210 -0.068 1.00 0.00 C ATOM 223 CG LYS A 13 -1.393 3.454 -0.942 1.00 0.00 C ATOM 224 CD LYS A 13 -1.096 4.489 -2.006 1.00 0.00 C ATOM 225 CE LYS A 13 -2.335 4.938 -2.753 1.00 0.00 C ATOM 226 NZ LYS A 13 -3.104 3.794 -3.316 1.00 0.00 N ATOM 0 H LYS A 13 0.257 0.980 -0.997 1.00 0.00 H new ATOM 0 HA LYS A 13 1.151 3.559 -1.719 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.382 2.386 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.008 4.093 0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.701 2.520 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.226 3.790 -0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.624 5.355 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.379 4.077 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.976 5.507 -2.079 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.045 5.610 -3.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.852 4.153 -3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.464 3.179 -3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.533 3.249 -2.541 1.00 0.00 H new ATOM 240 N LYS A 14 2.571 2.199 0.926 1.00 0.00 N ATOM 241 CA LYS A 14 3.729 2.277 1.811 1.00 0.00 C ATOM 242 C LYS A 14 5.016 2.294 1.001 1.00 0.00 C ATOM 243 O LYS A 14 5.978 2.970 1.361 1.00 0.00 O ATOM 244 CB LYS A 14 3.748 1.090 2.776 1.00 0.00 C ATOM 245 CG LYS A 14 2.550 1.035 3.704 1.00 0.00 C ATOM 246 CD LYS A 14 2.417 -0.333 4.349 1.00 0.00 C ATOM 247 CE LYS A 14 1.104 -0.466 5.099 1.00 0.00 C ATOM 248 NZ LYS A 14 0.874 -1.854 5.589 1.00 0.00 N ATOM 0 H LYS A 14 1.975 1.387 1.088 1.00 0.00 H new ATOM 0 HA LYS A 14 3.655 3.201 2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.792 0.166 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.658 1.135 3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.651 1.796 4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.643 1.266 3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.480 -1.106 3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.248 -0.496 5.035 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.099 0.222 5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.283 -0.173 4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.136 -1.985 5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.165 -2.533 4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.432 -2.014 6.452 1.00 0.00 H new ATOM 262 N MET A 15 5.011 1.566 -0.111 1.00 0.00 N ATOM 263 CA MET A 15 6.192 1.453 -0.952 1.00 0.00 C ATOM 264 C MET A 15 6.652 2.817 -1.443 1.00 0.00 C ATOM 265 O MET A 15 7.817 3.177 -1.281 1.00 0.00 O ATOM 266 CB MET A 15 5.926 0.532 -2.147 1.00 0.00 C ATOM 267 CG MET A 15 5.716 -0.920 -1.762 1.00 0.00 C ATOM 268 SD MET A 15 7.149 -1.630 -0.930 1.00 0.00 S ATOM 269 CE MET A 15 6.547 -3.278 -0.579 1.00 0.00 C ATOM 0 H MET A 15 4.201 1.046 -0.449 1.00 0.00 H new ATOM 0 HA MET A 15 6.985 1.020 -0.343 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.045 0.889 -2.680 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.766 0.598 -2.839 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.846 -0.997 -1.109 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.495 -1.501 -2.657 1.00 0.00 H new ATOM 0 HE1 MET A 15 7.321 -3.846 -0.063 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.661 -3.215 0.053 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.291 -3.779 -1.513 1.00 0.00 H new ATOM 279 N TRP A 16 5.736 3.585 -2.019 1.00 0.00 N ATOM 280 CA TRP A 16 6.092 4.889 -2.556 1.00 0.00 C ATOM 281 C TRP A 16 6.193 5.939 -1.448 1.00 0.00 C ATOM 282 O TRP A 16 7.028 6.840 -1.517 1.00 0.00 O ATOM 283 CB TRP A 16 5.109 5.326 -3.655 1.00 0.00 C ATOM 284 CG TRP A 16 3.746 5.738 -3.177 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.615 4.970 -3.126 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.365 7.034 -2.702 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.571 5.713 -2.653 1.00 0.00 N ATOM 288 CE2 TRP A 16 2.001 6.975 -2.381 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.047 8.237 -2.514 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.304 8.065 -1.882 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.353 9.321 -2.015 1.00 0.00 C ATOM 292 CH2 TRP A 16 1.994 9.226 -1.707 1.00 0.00 C ATOM 0 H TRP A 16 4.754 3.331 -2.125 1.00 0.00 H new ATOM 0 HA TRP A 16 7.078 4.800 -3.013 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.550 6.159 -4.202 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.994 4.505 -4.363 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.556 3.931 -3.416 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.618 5.375 -2.524 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.097 8.318 -2.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.253 7.996 -1.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.869 10.257 -1.860 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.479 10.093 -1.321 1.00 0.00 H new ATOM 303 N LEU A 17 5.349 5.807 -0.424 1.00 0.00 N ATOM 304 CA LEU A 17 5.328 6.753 0.690 1.00 0.00 C ATOM 305 C LEU A 17 6.678 6.778 1.392 1.00 0.00 C ATOM 306 O LEU A 17 7.275 7.839 1.592 1.00 0.00 O ATOM 307 CB LEU A 17 4.242 6.368 1.699 1.00 0.00 C ATOM 308 CG LEU A 17 2.817 6.769 1.318 1.00 0.00 C ATOM 309 CD1 LEU A 17 1.811 6.064 2.214 1.00 0.00 C ATOM 310 CD2 LEU A 17 2.645 8.274 1.432 1.00 0.00 C ATOM 0 H LEU A 17 4.669 5.051 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 17 5.112 7.743 0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.271 5.288 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.485 6.824 2.659 1.00 0.00 H new ATOM 0 HG LEU A 17 2.639 6.470 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.801 6.360 1.930 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.918 4.985 2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.992 6.341 3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.626 8.546 1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.840 8.586 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.346 8.772 0.762 1.00 0.00 H new ATOM 322 N LEU A 18 7.153 5.592 1.742 1.00 0.00 N ATOM 323 CA LEU A 18 8.412 5.438 2.454 1.00 0.00 C ATOM 324 C LEU A 18 9.592 5.723 1.533 1.00 0.00 C ATOM 325 O LEU A 18 10.656 6.143 1.982 1.00 0.00 O ATOM 326 CB LEU A 18 8.522 4.022 3.035 1.00 0.00 C ATOM 327 CG LEU A 18 7.769 3.763 4.354 1.00 0.00 C ATOM 328 CD1 LEU A 18 6.320 4.227 4.283 1.00 0.00 C ATOM 329 CD2 LEU A 18 7.815 2.283 4.694 1.00 0.00 C ATOM 0 H LEU A 18 6.678 4.712 1.541 1.00 0.00 H new ATOM 0 HA LEU A 18 8.434 6.158 3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.156 3.317 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.577 3.799 3.194 1.00 0.00 H new ATOM 0 HG LEU A 18 8.266 4.339 5.134 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.826 4.025 5.234 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.290 5.297 4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.805 3.691 3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.281 2.107 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.345 1.711 3.894 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.852 1.967 4.805 1.00 0.00 H new ATOM 341 N LYS A 19 9.391 5.508 0.239 1.00 0.00 N ATOM 342 CA LYS A 19 10.439 5.744 -0.747 1.00 0.00 C ATOM 343 C LYS A 19 10.795 7.229 -0.801 1.00 0.00 C ATOM 344 O LYS A 19 11.938 7.600 -1.067 1.00 0.00 O ATOM 345 CB LYS A 19 9.979 5.265 -2.128 1.00 0.00 C ATOM 346 CG LYS A 19 11.088 5.207 -3.168 1.00 0.00 C ATOM 347 CD LYS A 19 12.094 4.106 -2.865 1.00 0.00 C ATOM 348 CE LYS A 19 11.466 2.728 -2.986 1.00 0.00 C ATOM 349 NZ LYS A 19 12.452 1.643 -2.757 1.00 0.00 N ATOM 0 H LYS A 19 8.512 5.171 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 19 11.326 5.183 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.537 4.273 -2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.193 5.929 -2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.653 5.040 -4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.602 6.168 -3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.938 4.184 -3.551 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.489 4.240 -1.858 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.653 2.636 -2.266 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.028 2.616 -3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.981 0.721 -2.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.215 1.714 -3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.852 1.733 -1.801 1.00 0.00 H new ATOM 363 N ILE A 20 9.806 8.074 -0.535 1.00 0.00 N ATOM 364 CA ILE A 20 10.001 9.517 -0.561 1.00 0.00 C ATOM 365 C ILE A 20 10.695 9.997 0.710 1.00 0.00 C ATOM 366 O ILE A 20 11.591 10.840 0.658 1.00 0.00 O ATOM 367 CB ILE A 20 8.654 10.258 -0.734 1.00 0.00 C ATOM 368 CG1 ILE A 20 7.991 9.846 -2.048 1.00 0.00 C ATOM 369 CG2 ILE A 20 8.851 11.768 -0.689 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.658 10.513 -2.293 1.00 0.00 C ATOM 0 H ILE A 20 8.858 7.782 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 20 10.637 9.745 -1.416 1.00 0.00 H new ATOM 0 HB ILE A 20 8.002 9.979 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.663 10.083 -2.873 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.852 8.765 -2.051 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.889 12.264 -0.813 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.284 12.050 0.271 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.522 12.072 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.249 10.171 -3.244 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.969 10.256 -1.488 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.792 11.594 -2.324 1.00 0.00 H new ATOM 382 N SER A 21 10.303 9.434 1.842 1.00 0.00 N ATOM 383 CA SER A 21 10.831 9.865 3.128 1.00 0.00 C ATOM 384 C SER A 21 12.273 9.396 3.332 1.00 0.00 C ATOM 385 O SER A 21 13.059 10.064 4.009 1.00 0.00 O ATOM 386 CB SER A 21 9.926 9.368 4.258 1.00 0.00 C ATOM 387 OG SER A 21 9.549 8.016 4.060 1.00 0.00 O ATOM 0 H SER A 21 9.621 8.677 1.897 1.00 0.00 H new ATOM 0 HA SER A 21 10.845 10.955 3.142 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.444 9.467 5.212 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.034 9.992 4.313 1.00 0.00 H new ATOM 0 HG SER A 21 8.973 7.726 4.798 1.00 0.00 H new ATOM 393 N ASN A 22 12.620 8.259 2.740 1.00 0.00 N ATOM 394 CA ASN A 22 13.977 7.730 2.835 1.00 0.00 C ATOM 395 C ASN A 22 14.828 8.249 1.685 1.00 0.00 C ATOM 396 O ASN A 22 15.655 9.158 1.914 1.00 0.00 O ATOM 397 CB ASN A 22 13.979 6.197 2.832 1.00 0.00 C ATOM 398 CG ASN A 22 13.402 5.600 4.103 1.00 0.00 C ATOM 399 OD1 ASN A 22 14.114 5.376 5.081 1.00 0.00 O ATOM 400 ND2 ASN A 22 12.109 5.324 4.094 1.00 0.00 N ATOM 401 OXT ASN A 22 14.653 7.764 0.548 1.00 0.00 O ATOM 0 H ASN A 22 11.981 7.685 2.189 1.00 0.00 H new ATOM 0 HA ASN A 22 14.401 8.070 3.780 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.405 5.840 1.977 1.00 0.00 H new ATOM 0 HB3 ASN A 22 15.001 5.841 2.701 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.670 4.911 4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.551 5.524 3.264 1.00 0.00 H new TER 408 ASN A 22