USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 195 hydrogens (2 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+ 150:sc= 0.0308 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -125:sc= -0.423 (180deg=-1.44!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 167:sc=-0.00231 (180deg=-0.0956) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc=-0.00945 X(o=-0.0094,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.739 -9.454 -7.484 1.00 0.00 N ATOM 2 CA ALA A 1 10.549 -8.631 -6.550 1.00 0.00 C ATOM 3 C ALA A 1 10.390 -9.118 -5.114 1.00 0.00 C ATOM 4 O ALA A 1 9.350 -9.663 -4.744 1.00 0.00 O ATOM 5 CB ALA A 1 10.152 -7.167 -6.657 1.00 0.00 C ATOM 0 H1 ALA A 1 9.443 -8.871 -8.293 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.309 -10.255 -7.825 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.898 -9.813 -6.990 1.00 0.00 H new ATOM 0 HA ALA A 1 11.598 -8.734 -6.829 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.754 -6.575 -5.967 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.320 -6.818 -7.676 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.097 -7.057 -6.405 1.00 0.00 H new ATOM 13 N LYS A 2 11.428 -8.919 -4.307 1.00 0.00 N ATOM 14 CA LYS A 2 11.401 -9.339 -2.911 1.00 0.00 C ATOM 15 C LYS A 2 11.094 -8.160 -1.993 1.00 0.00 C ATOM 16 O LYS A 2 11.555 -8.112 -0.853 1.00 0.00 O ATOM 17 CB LYS A 2 12.738 -9.971 -2.519 1.00 0.00 C ATOM 18 CG LYS A 2 12.648 -10.878 -1.301 1.00 0.00 C ATOM 19 CD LYS A 2 13.670 -10.497 -0.242 1.00 0.00 C ATOM 20 CE LYS A 2 14.986 -11.229 -0.447 1.00 0.00 C ATOM 21 NZ LYS A 2 16.031 -10.772 0.511 1.00 0.00 N ATOM 0 H LYS A 2 12.297 -8.470 -4.596 1.00 0.00 H new ATOM 0 HA LYS A 2 10.610 -10.080 -2.797 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.120 -10.546 -3.363 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.460 -9.179 -2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.645 -10.820 -0.877 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.807 -11.913 -1.605 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.843 -9.421 -0.272 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.274 -10.729 0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.828 -12.301 -0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.335 -11.070 -1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.913 -11.295 0.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.201 -9.754 0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.710 -10.947 1.485 1.00 0.00 H new ATOM 35 N LYS A 3 10.311 -7.212 -2.498 1.00 0.00 N ATOM 36 CA LYS A 3 9.940 -6.032 -1.723 1.00 0.00 C ATOM 37 C LYS A 3 8.648 -5.430 -2.233 1.00 0.00 C ATOM 38 O LYS A 3 8.459 -4.214 -2.207 1.00 0.00 O ATOM 39 CB LYS A 3 11.061 -4.991 -1.754 1.00 0.00 C ATOM 40 CG LYS A 3 10.800 -3.786 -0.863 1.00 0.00 C ATOM 41 CD LYS A 3 10.759 -2.494 -1.666 1.00 0.00 C ATOM 42 CE LYS A 3 12.087 -2.220 -2.354 1.00 0.00 C ATOM 43 NZ LYS A 3 12.030 -2.515 -3.813 1.00 0.00 N ATOM 0 H LYS A 3 9.921 -7.237 -3.440 1.00 0.00 H new ATOM 0 HA LYS A 3 9.785 -6.345 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.993 -5.464 -1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.200 -4.650 -2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.854 -3.919 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.579 -3.719 -0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.967 -2.554 -2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.512 -1.662 -1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.364 -1.176 -2.206 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.867 -2.825 -1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.785 -3.185 -4.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.106 -2.932 -4.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.158 -1.634 -4.351 1.00 0.00 H new ATOM 57 N VAL A 4 7.731 -6.299 -2.634 1.00 0.00 N ATOM 58 CA VAL A 4 6.420 -5.851 -3.074 1.00 0.00 C ATOM 59 C VAL A 4 5.707 -5.244 -1.872 1.00 0.00 C ATOM 60 O VAL A 4 4.698 -4.551 -1.996 1.00 0.00 O ATOM 61 CB VAL A 4 5.578 -7.006 -3.650 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.232 -6.495 -4.146 1.00 0.00 C ATOM 63 CG2 VAL A 4 6.333 -7.712 -4.766 1.00 0.00 C ATOM 0 H VAL A 4 7.870 -7.309 -2.663 1.00 0.00 H new ATOM 0 HA VAL A 4 6.545 -5.119 -3.871 1.00 0.00 H new ATOM 0 HB VAL A 4 5.394 -7.727 -2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.653 -7.326 -4.549 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.688 -6.041 -3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.390 -5.751 -4.927 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.723 -8.525 -5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.551 -7.002 -5.564 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.267 -8.116 -4.375 1.00 0.00 H new ATOM 73 N PHE A 5 6.285 -5.519 -0.702 1.00 0.00 N ATOM 74 CA PHE A 5 5.799 -5.036 0.575 1.00 0.00 C ATOM 75 C PHE A 5 5.474 -3.553 0.530 1.00 0.00 C ATOM 76 O PHE A 5 4.621 -3.064 1.270 1.00 0.00 O ATOM 77 CB PHE A 5 6.871 -5.317 1.631 1.00 0.00 C ATOM 78 CG PHE A 5 6.407 -5.099 3.043 1.00 0.00 C ATOM 79 CD1 PHE A 5 6.215 -3.817 3.533 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.164 -6.175 3.880 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.788 -3.613 4.831 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.737 -5.978 5.180 1.00 0.00 C ATOM 83 CZ PHE A 5 5.549 -4.695 5.656 1.00 0.00 C ATOM 0 H PHE A 5 7.122 -6.097 -0.623 1.00 0.00 H new ATOM 0 HA PHE A 5 4.873 -5.554 0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.210 -6.348 1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.732 -4.677 1.439 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.401 -2.967 2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.310 -7.180 3.513 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.641 -2.609 5.200 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.551 -6.826 5.822 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.216 -4.538 6.671 1.00 0.00 H new ATOM 93 N LYS A 6 6.156 -2.854 -0.350 1.00 0.00 N ATOM 94 CA LYS A 6 5.951 -1.423 -0.517 1.00 0.00 C ATOM 95 C LYS A 6 4.587 -1.157 -1.138 1.00 0.00 C ATOM 96 O LYS A 6 3.904 -0.199 -0.778 1.00 0.00 O ATOM 97 CB LYS A 6 7.058 -0.820 -1.386 1.00 0.00 C ATOM 98 CG LYS A 6 7.733 0.389 -0.758 1.00 0.00 C ATOM 99 CD LYS A 6 6.727 1.479 -0.425 1.00 0.00 C ATOM 100 CE LYS A 6 7.253 2.413 0.652 1.00 0.00 C ATOM 101 NZ LYS A 6 6.150 3.038 1.433 1.00 0.00 N ATOM 0 H LYS A 6 6.863 -3.252 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 6 5.988 -0.950 0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.810 -1.584 -1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.636 -0.531 -2.349 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.255 0.085 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.485 0.783 -1.442 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.498 2.051 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.794 1.025 -0.090 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.906 1.858 1.326 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.859 3.193 0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.551 3.668 2.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.541 3.588 0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.587 2.295 1.894 1.00 0.00 H new ATOM 115 N ARG A 7 4.190 -2.023 -2.064 1.00 0.00 N ATOM 116 CA ARG A 7 2.900 -1.891 -2.721 1.00 0.00 C ATOM 117 C ARG A 7 1.779 -2.070 -1.708 1.00 0.00 C ATOM 118 O ARG A 7 0.732 -1.430 -1.804 1.00 0.00 O ATOM 119 CB ARG A 7 2.760 -2.918 -3.844 1.00 0.00 C ATOM 120 CG ARG A 7 3.356 -2.462 -5.166 1.00 0.00 C ATOM 121 CD ARG A 7 4.741 -3.049 -5.386 1.00 0.00 C ATOM 122 NE ARG A 7 5.497 -2.307 -6.392 1.00 0.00 N ATOM 123 CZ ARG A 7 6.116 -1.153 -6.152 1.00 0.00 C ATOM 124 NH1 ARG A 7 6.075 -0.608 -4.942 1.00 0.00 N ATOM 125 NH2 ARG A 7 6.781 -0.543 -7.124 1.00 0.00 N ATOM 0 H ARG A 7 4.744 -2.822 -2.374 1.00 0.00 H new ATOM 0 HA ARG A 7 2.833 -0.893 -3.155 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.243 -3.846 -3.538 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.703 -3.142 -3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.700 -2.760 -5.984 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.414 -1.374 -5.184 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.290 -3.045 -4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.648 -4.090 -5.697 1.00 0.00 H new ATOM 0 HE ARG A 7 5.554 -2.696 -7.333 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.567 -1.074 -4.190 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.551 0.276 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.818 -0.958 -8.055 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.255 0.341 -6.941 1.00 0.00 H new ATOM 139 N LEU A 8 2.011 -2.941 -0.728 1.00 0.00 N ATOM 140 CA LEU A 8 1.022 -3.193 0.310 1.00 0.00 C ATOM 141 C LEU A 8 0.799 -1.937 1.138 1.00 0.00 C ATOM 142 O LEU A 8 -0.335 -1.596 1.473 1.00 0.00 O ATOM 143 CB LEU A 8 1.470 -4.346 1.211 1.00 0.00 C ATOM 144 CG LEU A 8 0.348 -5.023 2.002 1.00 0.00 C ATOM 145 CD1 LEU A 8 -0.131 -6.275 1.284 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.816 -5.360 3.410 1.00 0.00 C ATOM 0 H LEU A 8 2.872 -3.480 -0.634 1.00 0.00 H new ATOM 0 HA LEU A 8 0.083 -3.472 -0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.964 -5.097 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.214 -3.970 1.914 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.489 -4.328 2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.929 -6.743 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.507 -6.007 0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.699 -6.974 1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.005 -5.841 3.958 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.669 -6.036 3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.109 -4.445 3.925 1.00 0.00 H new ATOM 158 N GLU A 9 1.887 -1.240 1.452 1.00 0.00 N ATOM 159 CA GLU A 9 1.795 -0.010 2.224 1.00 0.00 C ATOM 160 C GLU A 9 1.116 1.072 1.396 1.00 0.00 C ATOM 161 O GLU A 9 0.446 1.954 1.935 1.00 0.00 O ATOM 162 CB GLU A 9 3.184 0.455 2.664 1.00 0.00 C ATOM 163 CG GLU A 9 3.658 -0.187 3.958 1.00 0.00 C ATOM 164 CD GLU A 9 3.546 0.747 5.147 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.078 1.875 5.069 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.926 0.352 6.157 1.00 0.00 O ATOM 0 H GLU A 9 2.835 -1.505 1.185 1.00 0.00 H new ATOM 0 HA GLU A 9 1.199 -0.202 3.116 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.900 0.232 1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.173 1.538 2.788 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.071 -1.085 4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.695 -0.502 3.844 1.00 0.00 H new ATOM 173 N LYS A 10 1.280 0.988 0.079 1.00 0.00 N ATOM 174 CA LYS A 10 0.669 1.948 -0.826 1.00 0.00 C ATOM 175 C LYS A 10 -0.839 1.748 -0.856 1.00 0.00 C ATOM 176 O LYS A 10 -1.602 2.706 -0.978 1.00 0.00 O ATOM 177 CB LYS A 10 1.248 1.802 -2.234 1.00 0.00 C ATOM 178 CG LYS A 10 2.693 2.260 -2.348 1.00 0.00 C ATOM 179 CD LYS A 10 2.783 3.742 -2.671 1.00 0.00 C ATOM 180 CE LYS A 10 2.775 3.986 -4.172 1.00 0.00 C ATOM 181 NZ LYS A 10 4.148 4.203 -4.708 1.00 0.00 N ATOM 0 H LYS A 10 1.831 0.264 -0.382 1.00 0.00 H new ATOM 0 HA LYS A 10 0.887 2.953 -0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.181 0.758 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.637 2.377 -2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.215 2.058 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.198 1.686 -3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.946 4.267 -2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.694 4.155 -2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.319 3.133 -4.676 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.157 4.856 -4.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.098 4.366 -5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.574 5.032 -4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.731 3.363 -4.518 1.00 0.00 H new ATOM 195 N LEU A 11 -1.264 0.493 -0.732 1.00 0.00 N ATOM 196 CA LEU A 11 -2.684 0.170 -0.732 1.00 0.00 C ATOM 197 C LEU A 11 -3.355 0.742 0.509 1.00 0.00 C ATOM 198 O LEU A 11 -4.477 1.245 0.443 1.00 0.00 O ATOM 199 CB LEU A 11 -2.889 -1.345 -0.794 1.00 0.00 C ATOM 200 CG LEU A 11 -2.988 -1.929 -2.205 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.339 -3.304 -2.262 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.441 -2.004 -2.649 1.00 0.00 C ATOM 0 H LEU A 11 -0.646 -0.312 -0.631 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.140 0.618 -1.615 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.063 -1.830 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.799 -1.596 -0.249 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.453 -1.270 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.420 -3.703 -3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.287 -3.222 -1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.844 -3.974 -1.567 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.493 -2.422 -3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.999 -2.641 -1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.874 -1.004 -2.649 1.00 0.00 H new ATOM 214 N PHE A 12 -2.655 0.679 1.638 1.00 0.00 N ATOM 215 CA PHE A 12 -3.187 1.211 2.884 1.00 0.00 C ATOM 216 C PHE A 12 -3.319 2.724 2.789 1.00 0.00 C ATOM 217 O PHE A 12 -4.220 3.319 3.379 1.00 0.00 O ATOM 218 CB PHE A 12 -2.284 0.830 4.059 1.00 0.00 C ATOM 219 CG PHE A 12 -3.042 0.475 5.306 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.485 1.465 6.168 1.00 0.00 C ATOM 221 CD2 PHE A 12 -3.312 -0.848 5.615 1.00 0.00 C ATOM 222 CE1 PHE A 12 -4.184 1.142 7.316 1.00 0.00 C ATOM 223 CE2 PHE A 12 -4.010 -1.178 6.762 1.00 0.00 C ATOM 224 CZ PHE A 12 -4.447 -0.182 7.613 1.00 0.00 C ATOM 0 H PHE A 12 -1.725 0.268 1.714 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.173 0.780 3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.661 -0.016 3.769 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.613 1.661 4.275 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.282 2.501 5.940 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.973 -1.631 4.952 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.524 1.923 7.980 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.213 -2.213 6.992 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.993 -0.437 8.509 1.00 0.00 H new ATOM 234 N SER A 13 -2.421 3.340 2.025 1.00 0.00 N ATOM 235 CA SER A 13 -2.447 4.782 1.836 1.00 0.00 C ATOM 236 C SER A 13 -3.705 5.187 1.080 1.00 0.00 C ATOM 237 O SER A 13 -4.252 6.269 1.296 1.00 0.00 O ATOM 238 CB SER A 13 -1.204 5.244 1.072 1.00 0.00 C ATOM 239 OG SER A 13 -0.174 5.633 1.963 1.00 0.00 O ATOM 0 H SER A 13 -1.669 2.862 1.529 1.00 0.00 H new ATOM 0 HA SER A 13 -2.451 5.261 2.815 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.848 4.439 0.429 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.462 6.080 0.422 1.00 0.00 H new ATOM 0 HG SER A 13 0.610 5.922 1.451 1.00 0.00 H new ATOM 245 N LYS A 14 -4.166 4.304 0.197 1.00 0.00 N ATOM 246 CA LYS A 14 -5.367 4.564 -0.584 1.00 0.00 C ATOM 247 C LYS A 14 -6.584 4.663 0.327 1.00 0.00 C ATOM 248 O LYS A 14 -7.467 5.493 0.111 1.00 0.00 O ATOM 249 CB LYS A 14 -5.578 3.462 -1.623 1.00 0.00 C ATOM 250 CG LYS A 14 -6.577 3.831 -2.709 1.00 0.00 C ATOM 251 CD LYS A 14 -5.969 4.787 -3.723 1.00 0.00 C ATOM 252 CE LYS A 14 -7.028 5.360 -4.651 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.896 6.352 -3.958 1.00 0.00 N ATOM 0 H LYS A 14 -3.725 3.404 0.007 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.239 5.514 -1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.621 3.224 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.920 2.559 -1.118 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.915 2.927 -3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.456 4.290 -2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.463 5.599 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.213 4.265 -4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.544 5.835 -5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.644 4.550 -5.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.453 6.877 -4.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.538 5.856 -3.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.303 7.016 -3.420 1.00 0.00 H new ATOM 267 N ILE A 15 -6.621 3.819 1.354 1.00 0.00 N ATOM 268 CA ILE A 15 -7.729 3.828 2.300 1.00 0.00 C ATOM 269 C ILE A 15 -7.755 5.139 3.073 1.00 0.00 C ATOM 270 O ILE A 15 -8.821 5.643 3.428 1.00 0.00 O ATOM 271 CB ILE A 15 -7.640 2.652 3.293 1.00 0.00 C ATOM 272 CG1 ILE A 15 -7.465 1.331 2.542 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.880 2.605 4.174 1.00 0.00 C ATOM 274 CD1 ILE A 15 -7.365 0.127 3.454 1.00 0.00 C ATOM 0 H ILE A 15 -5.900 3.124 1.551 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.648 3.722 1.723 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.770 2.803 3.931 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.307 1.194 1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.566 1.388 1.928 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.801 1.769 4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.964 3.536 4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.765 2.476 3.550 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.242 -0.775 2.854 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.507 0.242 4.116 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -8.274 0.045 4.050 1.00 0.00 H new ATOM 286 N GLN A 16 -6.573 5.692 3.321 1.00 0.00 N ATOM 287 CA GLN A 16 -6.459 6.953 4.040 1.00 0.00 C ATOM 288 C GLN A 16 -7.013 8.095 3.196 1.00 0.00 C ATOM 289 O GLN A 16 -7.526 9.081 3.725 1.00 0.00 O ATOM 290 CB GLN A 16 -4.999 7.228 4.406 1.00 0.00 C ATOM 291 CG GLN A 16 -4.817 7.759 5.819 1.00 0.00 C ATOM 292 CD GLN A 16 -3.511 8.507 5.996 1.00 0.00 C ATOM 293 OE1 GLN A 16 -2.460 7.902 6.209 1.00 0.00 O ATOM 294 NE2 GLN A 16 -3.571 9.831 5.910 1.00 0.00 N ATOM 0 H GLN A 16 -5.682 5.287 3.035 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.041 6.882 4.959 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.426 6.308 4.296 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.585 7.948 3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.647 8.422 6.064 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.854 6.928 6.523 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.464 10.291 5.732 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.724 10.388 6.022 1.00 0.00 H new ATOM 303 N ASN A 17 -6.910 7.951 1.877 1.00 0.00 N ATOM 304 CA ASN A 17 -7.406 8.967 0.958 1.00 0.00 C ATOM 305 C ASN A 17 -8.930 8.990 0.952 1.00 0.00 C ATOM 306 O ASN A 17 -9.544 10.038 0.753 1.00 0.00 O ATOM 307 CB ASN A 17 -6.881 8.707 -0.455 1.00 0.00 C ATOM 308 CG ASN A 17 -7.227 9.828 -1.416 1.00 0.00 C ATOM 309 OD1 ASN A 17 -6.503 10.818 -1.520 1.00 0.00 O ATOM 310 ND2 ASN A 17 -8.341 9.678 -2.123 1.00 0.00 N ATOM 0 H ASN A 17 -6.488 7.141 1.423 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.046 9.938 1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.799 8.583 -0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.297 7.771 -0.828 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.626 10.400 -2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.911 8.841 -2.005 1.00 0.00 H new ATOM 317 N TRP A 18 -9.538 7.827 1.176 1.00 0.00 N ATOM 318 CA TRP A 18 -10.993 7.719 1.198 1.00 0.00 C ATOM 319 C TRP A 18 -11.554 8.236 2.519 1.00 0.00 C ATOM 320 O TRP A 18 -12.673 8.748 2.571 1.00 0.00 O ATOM 321 CB TRP A 18 -11.423 6.267 0.981 1.00 0.00 C ATOM 322 CG TRP A 18 -12.825 6.132 0.470 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.213 5.987 -0.831 1.00 0.00 C ATOM 324 CD2 TRP A 18 -14.027 6.128 1.249 1.00 0.00 C ATOM 325 NE1 TRP A 18 -14.582 5.894 -0.909 1.00 0.00 N ATOM 326 CE2 TRP A 18 -15.104 5.978 0.355 1.00 0.00 C ATOM 327 CE3 TRP A 18 -14.298 6.237 2.617 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -16.429 5.933 0.784 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -15.613 6.193 3.041 1.00 0.00 C ATOM 330 CH2 TRP A 18 -16.663 6.041 2.128 1.00 0.00 C ATOM 0 H TRP A 18 -9.046 6.949 1.344 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.391 8.331 0.389 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.740 5.795 0.275 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.333 5.725 1.922 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -12.542 5.951 -1.676 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -15.121 5.781 -1.767 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.494 6.353 3.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -17.241 5.817 0.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -15.834 6.277 4.095 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -17.679 6.008 2.492 1.00 0.00 H new ATOM 341 N LYS A 19 -10.770 8.100 3.585 1.00 0.00 N ATOM 342 CA LYS A 19 -11.190 8.554 4.906 1.00 0.00 C ATOM 343 C LYS A 19 -11.087 10.072 5.017 1.00 0.00 C ATOM 344 O LYS A 19 -12.017 10.737 5.473 1.00 0.00 O ATOM 345 CB LYS A 19 -10.336 7.893 5.990 1.00 0.00 C ATOM 346 CG LYS A 19 -10.771 8.244 7.404 1.00 0.00 C ATOM 347 CD LYS A 19 -9.815 7.673 8.439 1.00 0.00 C ATOM 348 CE LYS A 19 -10.286 7.967 9.854 1.00 0.00 C ATOM 349 NZ LYS A 19 -9.700 7.020 10.843 1.00 0.00 N ATOM 0 H LYS A 19 -9.841 7.679 3.559 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.232 8.267 5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.377 6.811 5.864 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.296 8.191 5.854 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.821 9.327 7.512 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.775 7.859 7.583 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.728 6.595 8.300 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.821 8.095 8.290 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.013 8.987 10.123 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.374 7.907 9.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.046 7.254 11.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.981 6.048 10.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.663 7.095 10.823 1.00 0.00 H new HETATM 363 N NH2 A 20 -9.950 10.617 4.599 1.00 0.00 N TER 366 NH2 A 20