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+ 168:sc=-0.00882 (180deg=-0.192) USER MOD Single : A 2 LYS NZ :NH3+ -161:sc= -0.0152 (180deg=-0.148) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.116) USER MOD Single : A 13 SER OG : rot 74:sc= 1.27 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 17 ASN : amide:sc= -0.297 X(o=-0.3,f=-0.074) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.227 -10.912 -3.644 1.00 0.00 N ATOM 2 CA ALA A 1 12.501 -9.863 -4.407 1.00 0.00 C ATOM 3 C ALA A 1 11.028 -9.823 -4.014 1.00 0.00 C ATOM 4 O ALA A 1 10.166 -9.499 -4.831 1.00 0.00 O ATOM 5 CB ALA A 1 12.641 -10.106 -5.902 1.00 0.00 C ATOM 0 H1 ALA A 1 14.166 -11.060 -4.065 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.335 -10.610 -2.655 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.688 -11.801 -3.678 1.00 0.00 H new ATOM 0 HA ALA A 1 12.944 -8.898 -4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.104 -9.330 -6.449 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.695 -10.081 -6.178 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.224 -11.081 -6.153 1.00 0.00 H new ATOM 13 N LYS A 2 10.747 -10.155 -2.758 1.00 0.00 N ATOM 14 CA LYS A 2 9.378 -10.157 -2.256 1.00 0.00 C ATOM 15 C LYS A 2 9.073 -8.865 -1.505 1.00 0.00 C ATOM 16 O LYS A 2 8.388 -8.876 -0.482 1.00 0.00 O ATOM 17 CB LYS A 2 9.153 -11.362 -1.339 1.00 0.00 C ATOM 18 CG LYS A 2 7.794 -12.018 -1.520 1.00 0.00 C ATOM 19 CD LYS A 2 7.449 -12.915 -0.342 1.00 0.00 C ATOM 20 CE LYS A 2 7.743 -14.375 -0.649 1.00 0.00 C ATOM 21 NZ LYS A 2 6.780 -14.941 -1.634 1.00 0.00 N ATOM 0 H LYS A 2 11.449 -10.426 -2.070 1.00 0.00 H new ATOM 0 HA LYS A 2 8.703 -10.227 -3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.932 -12.101 -1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.258 -11.044 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.029 -11.249 -1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.791 -12.604 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.020 -12.604 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.394 -12.800 -0.092 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.757 -14.467 -1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.702 -14.955 0.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.798 -15.979 -1.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.822 -14.599 -1.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.047 -14.640 -2.593 1.00 0.00 H new ATOM 35 N LYS A 3 9.585 -7.752 -2.020 1.00 0.00 N ATOM 36 CA LYS A 3 9.367 -6.451 -1.398 1.00 0.00 C ATOM 37 C LYS A 3 8.255 -5.693 -2.093 1.00 0.00 C ATOM 38 O LYS A 3 8.295 -4.468 -2.203 1.00 0.00 O ATOM 39 CB LYS A 3 10.656 -5.627 -1.402 1.00 0.00 C ATOM 40 CG LYS A 3 10.896 -4.866 -0.109 1.00 0.00 C ATOM 41 CD LYS A 3 11.489 -5.764 0.965 1.00 0.00 C ATOM 42 CE LYS A 3 11.101 -5.297 2.358 1.00 0.00 C ATOM 43 NZ LYS A 3 9.799 -5.873 2.795 1.00 0.00 N ATOM 0 H LYS A 3 10.154 -7.725 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 3 9.067 -6.622 -0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.501 -6.291 -1.585 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.622 -4.919 -2.230 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.569 -4.030 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.956 -4.445 0.246 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.146 -6.788 0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.575 -5.775 0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.879 -5.581 3.066 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.039 -4.209 2.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.571 -5.530 3.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.051 -5.581 2.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.865 -6.911 2.807 1.00 0.00 H new ATOM 57 N VAL A 4 7.228 -6.426 -2.499 1.00 0.00 N ATOM 58 CA VAL A 4 6.063 -5.807 -3.113 1.00 0.00 C ATOM 59 C VAL A 4 5.381 -4.943 -2.061 1.00 0.00 C ATOM 60 O VAL A 4 4.528 -4.108 -2.359 1.00 0.00 O ATOM 61 CB VAL A 4 5.067 -6.854 -3.648 1.00 0.00 C ATOM 62 CG1 VAL A 4 3.980 -6.184 -4.475 1.00 0.00 C ATOM 63 CG2 VAL A 4 5.793 -7.912 -4.464 1.00 0.00 C ATOM 0 H VAL A 4 7.178 -7.441 -2.415 1.00 0.00 H new ATOM 0 HA VAL A 4 6.389 -5.210 -3.964 1.00 0.00 H new ATOM 0 HB VAL A 4 4.593 -7.345 -2.799 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.286 -6.939 -4.844 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.441 -5.468 -3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.433 -5.664 -5.319 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.074 -8.643 -4.834 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.296 -7.439 -5.307 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.530 -8.413 -3.836 1.00 0.00 H new ATOM 73 N PHE A 5 5.807 -5.162 -0.816 1.00 0.00 N ATOM 74 CA PHE A 5 5.320 -4.444 0.345 1.00 0.00 C ATOM 75 C PHE A 5 5.177 -2.957 0.068 1.00 0.00 C ATOM 76 O PHE A 5 4.326 -2.279 0.644 1.00 0.00 O ATOM 77 CB PHE A 5 6.295 -4.684 1.500 1.00 0.00 C ATOM 78 CG PHE A 5 5.838 -4.114 2.812 1.00 0.00 C ATOM 79 CD1 PHE A 5 6.068 -2.782 3.121 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.179 -4.908 3.737 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.649 -2.254 4.327 1.00 0.00 C ATOM 82 CE2 PHE A 5 4.758 -4.385 4.945 1.00 0.00 C ATOM 83 CZ PHE A 5 4.993 -3.056 5.240 1.00 0.00 C ATOM 0 H PHE A 5 6.516 -5.860 -0.590 1.00 0.00 H new ATOM 0 HA PHE A 5 4.327 -4.813 0.603 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.449 -5.757 1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.261 -4.249 1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.581 -2.150 2.411 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.992 -5.948 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.834 -1.215 4.556 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.246 -5.015 5.658 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.664 -2.645 6.183 1.00 0.00 H new ATOM 93 N LYS A 6 6.010 -2.468 -0.824 1.00 0.00 N ATOM 94 CA LYS A 6 5.988 -1.063 -1.205 1.00 0.00 C ATOM 95 C LYS A 6 4.685 -0.735 -1.919 1.00 0.00 C ATOM 96 O LYS A 6 4.030 0.260 -1.609 1.00 0.00 O ATOM 97 CB LYS A 6 7.181 -0.732 -2.103 1.00 0.00 C ATOM 98 CG LYS A 6 7.564 0.739 -2.086 1.00 0.00 C ATOM 99 CD LYS A 6 8.112 1.157 -0.731 1.00 0.00 C ATOM 100 CE LYS A 6 9.631 1.213 -0.736 1.00 0.00 C ATOM 101 NZ LYS A 6 10.139 2.453 -1.386 1.00 0.00 N ATOM 0 H LYS A 6 6.718 -3.023 -1.305 1.00 0.00 H new ATOM 0 HA LYS A 6 6.058 -0.457 -0.302 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.039 -1.326 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.948 -1.027 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.311 0.930 -2.856 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.692 1.346 -2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.712 2.135 -0.462 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.776 0.454 0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.999 1.163 0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.025 0.341 -1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.179 2.453 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.809 2.489 -2.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.785 3.285 -0.872 1.00 0.00 H new ATOM 115 N ARG A 7 4.305 -1.587 -2.865 1.00 0.00 N ATOM 116 CA ARG A 7 3.067 -1.390 -3.604 1.00 0.00 C ATOM 117 C ARG A 7 1.881 -1.448 -2.651 1.00 0.00 C ATOM 118 O ARG A 7 0.912 -0.703 -2.800 1.00 0.00 O ATOM 119 CB ARG A 7 2.912 -2.452 -4.692 1.00 0.00 C ATOM 120 CG ARG A 7 3.412 -2.005 -6.057 1.00 0.00 C ATOM 121 CD ARG A 7 3.009 -2.986 -7.146 1.00 0.00 C ATOM 122 NE ARG A 7 1.675 -2.705 -7.672 1.00 0.00 N ATOM 123 CZ ARG A 7 1.416 -1.759 -8.571 1.00 0.00 C ATOM 124 NH1 ARG A 7 2.395 -0.996 -9.043 1.00 0.00 N ATOM 125 NH2 ARG A 7 0.175 -1.574 -9.000 1.00 0.00 N ATOM 0 H ARG A 7 4.834 -2.416 -3.136 1.00 0.00 H new ATOM 0 HA ARG A 7 3.100 -0.410 -4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.454 -3.349 -4.392 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.860 -2.727 -4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.010 -1.018 -6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.498 -1.910 -6.035 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.735 -2.944 -7.958 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.035 -4.000 -6.748 1.00 0.00 H new ATOM 0 HE ARG A 7 0.896 -3.268 -7.330 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.351 -1.134 -8.716 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.191 -0.272 -9.732 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.581 -2.157 -8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.024 -0.849 -9.689 1.00 0.00 H new ATOM 139 N LEU A 8 1.971 -2.334 -1.663 1.00 0.00 N ATOM 140 CA LEU A 8 0.912 -2.481 -0.677 1.00 0.00 C ATOM 141 C LEU A 8 0.781 -1.206 0.143 1.00 0.00 C ATOM 142 O LEU A 8 -0.319 -0.820 0.539 1.00 0.00 O ATOM 143 CB LEU A 8 1.196 -3.671 0.243 1.00 0.00 C ATOM 144 CG LEU A 8 0.677 -5.017 -0.264 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.755 -5.739 -1.057 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.200 -5.877 0.897 1.00 0.00 C ATOM 0 H LEU A 8 2.766 -2.958 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.026 -2.664 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.273 -3.747 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.752 -3.471 1.218 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.170 -4.833 -0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.368 -6.695 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.049 -5.129 -1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.622 -5.912 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.166 -6.831 0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.028 -6.053 1.583 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.605 -5.364 1.424 1.00 0.00 H new ATOM 158 N GLU A 9 1.910 -0.547 0.382 1.00 0.00 N ATOM 159 CA GLU A 9 1.915 0.694 1.142 1.00 0.00 C ATOM 160 C GLU A 9 1.194 1.787 0.365 1.00 0.00 C ATOM 161 O GLU A 9 0.564 2.668 0.951 1.00 0.00 O ATOM 162 CB GLU A 9 3.348 1.126 1.457 1.00 0.00 C ATOM 163 CG GLU A 9 3.510 1.724 2.845 1.00 0.00 C ATOM 164 CD GLU A 9 4.645 1.090 3.626 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.747 0.940 3.057 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.432 0.743 4.807 1.00 0.00 O ATOM 0 H GLU A 9 2.829 -0.851 0.061 1.00 0.00 H new ATOM 0 HA GLU A 9 1.391 0.526 2.083 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.008 0.264 1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.670 1.857 0.715 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.690 2.795 2.756 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.580 1.602 3.400 1.00 0.00 H new ATOM 173 N LYS A 10 1.278 1.717 -0.961 1.00 0.00 N ATOM 174 CA LYS A 10 0.619 2.695 -1.814 1.00 0.00 C ATOM 175 C LYS A 10 -0.889 2.505 -1.754 1.00 0.00 C ATOM 176 O LYS A 10 -1.643 3.470 -1.627 1.00 0.00 O ATOM 177 CB LYS A 10 1.111 2.569 -3.257 1.00 0.00 C ATOM 178 CG LYS A 10 2.465 3.216 -3.495 1.00 0.00 C ATOM 179 CD LYS A 10 2.676 3.546 -4.964 1.00 0.00 C ATOM 180 CE LYS A 10 4.094 3.225 -5.409 1.00 0.00 C ATOM 181 NZ LYS A 10 5.110 3.912 -4.565 1.00 0.00 N ATOM 0 H LYS A 10 1.794 0.995 -1.464 1.00 0.00 H new ATOM 0 HA LYS A 10 0.865 3.694 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.170 1.513 -3.521 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.378 3.024 -3.923 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.543 4.127 -2.902 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.254 2.546 -3.155 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.967 2.982 -5.570 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.471 4.603 -5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.253 2.148 -5.364 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.224 3.523 -6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.038 3.866 -5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.837 4.907 -4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.165 3.444 -3.638 1.00 0.00 H new ATOM 195 N LEU A 11 -1.324 1.250 -1.825 1.00 0.00 N ATOM 196 CA LEU A 11 -2.743 0.940 -1.756 1.00 0.00 C ATOM 197 C LEU A 11 -3.277 1.272 -0.370 1.00 0.00 C ATOM 198 O LEU A 11 -4.432 1.669 -0.217 1.00 0.00 O ATOM 199 CB LEU A 11 -2.989 -0.536 -2.079 1.00 0.00 C ATOM 200 CG LEU A 11 -4.314 -0.831 -2.785 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.224 -0.474 -4.260 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.695 -2.294 -2.611 1.00 0.00 C ATOM 0 H LEU A 11 -0.716 0.438 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.269 1.544 -2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.173 -0.896 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.954 -1.106 -1.151 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.091 -0.216 -2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.176 -0.691 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.997 0.587 -4.364 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.435 -1.062 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.640 -2.487 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.917 -2.926 -3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.801 -2.519 -1.550 1.00 0.00 H new ATOM 214 N PHE A 12 -2.420 1.123 0.637 1.00 0.00 N ATOM 215 CA PHE A 12 -2.801 1.427 2.007 1.00 0.00 C ATOM 216 C PHE A 12 -2.987 2.928 2.177 1.00 0.00 C ATOM 217 O PHE A 12 -3.804 3.377 2.981 1.00 0.00 O ATOM 218 CB PHE A 12 -1.741 0.915 2.984 1.00 0.00 C ATOM 219 CG PHE A 12 -2.131 1.068 4.427 1.00 0.00 C ATOM 220 CD1 PHE A 12 -1.834 2.232 5.118 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.795 0.050 5.090 1.00 0.00 C ATOM 222 CE1 PHE A 12 -2.192 2.376 6.445 1.00 0.00 C ATOM 223 CE2 PHE A 12 -3.156 0.188 6.417 1.00 0.00 C ATOM 224 CZ PHE A 12 -2.854 1.353 7.095 1.00 0.00 C ATOM 0 H PHE A 12 -1.461 0.794 0.527 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.744 0.926 2.224 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.547 -0.138 2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.808 1.451 2.809 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.317 3.035 4.614 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.034 -0.863 4.564 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.954 3.288 6.973 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.673 -0.614 6.923 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.135 1.464 8.132 1.00 0.00 H new ATOM 234 N SER A 13 -2.230 3.703 1.402 1.00 0.00 N ATOM 235 CA SER A 13 -2.322 5.155 1.459 1.00 0.00 C ATOM 236 C SER A 13 -3.669 5.621 0.925 1.00 0.00 C ATOM 237 O SER A 13 -4.229 6.608 1.403 1.00 0.00 O ATOM 238 CB SER A 13 -1.187 5.795 0.657 1.00 0.00 C ATOM 239 OG SER A 13 0.068 5.245 1.020 1.00 0.00 O ATOM 0 H SER A 13 -1.549 3.348 0.730 1.00 0.00 H new ATOM 0 HA SER A 13 -2.231 5.466 2.500 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.360 5.643 -0.408 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.179 6.871 0.828 1.00 0.00 H new ATOM 0 HG SER A 13 0.149 4.341 0.649 1.00 0.00 H new ATOM 245 N LYS A 14 -4.193 4.900 -0.062 1.00 0.00 N ATOM 246 CA LYS A 14 -5.482 5.240 -0.647 1.00 0.00 C ATOM 247 C LYS A 14 -6.596 5.007 0.365 1.00 0.00 C ATOM 248 O LYS A 14 -7.577 5.748 0.408 1.00 0.00 O ATOM 249 CB LYS A 14 -5.735 4.414 -1.909 1.00 0.00 C ATOM 250 CG LYS A 14 -6.798 5.006 -2.820 1.00 0.00 C ATOM 251 CD LYS A 14 -6.664 4.489 -4.244 1.00 0.00 C ATOM 252 CE LYS A 14 -5.992 5.509 -5.148 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.593 5.527 -6.510 1.00 0.00 N ATOM 0 H LYS A 14 -3.745 4.080 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.469 6.295 -0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.802 4.321 -2.465 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.036 3.407 -1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.787 4.760 -2.434 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.716 6.093 -2.817 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.085 3.565 -4.243 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.651 4.247 -4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.075 6.500 -4.702 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.929 5.282 -5.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.106 6.236 -7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.491 4.589 -6.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.602 5.769 -6.441 1.00 0.00 H new ATOM 267 N ILE A 15 -6.428 3.977 1.190 1.00 0.00 N ATOM 268 CA ILE A 15 -7.411 3.657 2.213 1.00 0.00 C ATOM 269 C ILE A 15 -7.445 4.749 3.276 1.00 0.00 C ATOM 270 O ILE A 15 -8.482 5.003 3.888 1.00 0.00 O ATOM 271 CB ILE A 15 -7.110 2.302 2.884 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.953 1.209 1.825 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.212 1.938 3.868 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.503 -0.121 2.390 1.00 0.00 C ATOM 0 H ILE A 15 -5.622 3.353 1.168 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.382 3.591 1.722 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.173 2.388 3.435 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.905 1.073 1.311 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.232 1.540 1.078 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.983 0.979 4.332 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.281 2.707 4.638 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.163 1.868 3.340 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.413 -0.848 1.583 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.536 -0.000 2.879 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.235 -0.474 3.116 1.00 0.00 H new ATOM 286 N GLN A 16 -6.302 5.399 3.483 1.00 0.00 N ATOM 287 CA GLN A 16 -6.201 6.471 4.463 1.00 0.00 C ATOM 288 C GLN A 16 -6.977 7.696 3.993 1.00 0.00 C ATOM 289 O GLN A 16 -7.572 8.414 4.797 1.00 0.00 O ATOM 290 CB GLN A 16 -4.735 6.839 4.703 1.00 0.00 C ATOM 291 CG GLN A 16 -4.115 6.122 5.891 1.00 0.00 C ATOM 292 CD GLN A 16 -4.401 6.820 7.207 1.00 0.00 C ATOM 293 OE1 GLN A 16 -5.519 6.769 7.720 1.00 0.00 O ATOM 294 NE2 GLN A 16 -3.389 7.477 7.761 1.00 0.00 N ATOM 0 H GLN A 16 -5.435 5.200 2.984 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.633 6.121 5.401 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.159 6.606 3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.660 7.915 4.859 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.496 5.102 5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.037 6.053 5.747 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.479 7.493 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.522 7.966 8.647 1.00 0.00 H new ATOM 303 N ASN A 17 -6.973 7.926 2.683 1.00 0.00 N ATOM 304 CA ASN A 17 -7.683 9.060 2.106 1.00 0.00 C ATOM 305 C ASN A 17 -9.190 8.824 2.147 1.00 0.00 C ATOM 306 O ASN A 17 -9.974 9.768 2.243 1.00 0.00 O ATOM 307 CB ASN A 17 -7.226 9.297 0.664 1.00 0.00 C ATOM 308 CG ASN A 17 -6.417 10.571 0.517 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.332 10.568 -0.065 1.00 0.00 O ATOM 310 ND2 ASN A 17 -6.942 11.670 1.047 1.00 0.00 N ATOM 0 H ASN A 17 -6.486 7.342 2.003 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.453 9.946 2.697 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.627 8.449 0.331 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.098 9.346 0.013 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.443 12.557 0.980 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.844 11.627 1.521 1.00 0.00 H new ATOM 317 N TRP A 18 -9.586 7.557 2.078 1.00 0.00 N ATOM 318 CA TRP A 18 -10.998 7.192 2.112 1.00 0.00 C ATOM 319 C TRP A 18 -11.494 7.081 3.550 1.00 0.00 C ATOM 320 O TRP A 18 -12.662 7.343 3.836 1.00 0.00 O ATOM 321 CB TRP A 18 -11.220 5.868 1.377 1.00 0.00 C ATOM 322 CG TRP A 18 -12.651 5.421 1.368 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.756 6.199 1.564 1.00 0.00 C ATOM 324 CD2 TRP A 18 -13.131 4.089 1.151 1.00 0.00 C ATOM 325 NE1 TRP A 18 -14.893 5.432 1.483 1.00 0.00 N ATOM 326 CE2 TRP A 18 -14.536 4.133 1.230 1.00 0.00 C ATOM 327 CE3 TRP A 18 -12.510 2.863 0.897 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -15.328 3.000 1.064 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -13.297 1.738 0.732 1.00 0.00 C ATOM 330 CH2 TRP A 18 -14.693 1.814 0.816 1.00 0.00 C ATOM 0 H TRP A 18 -8.948 6.765 1.998 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.566 7.976 1.611 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.873 5.970 0.349 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -10.609 5.095 1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.739 7.262 1.755 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -15.848 5.774 1.593 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -11.434 2.795 0.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -16.405 3.055 1.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -12.828 0.785 0.535 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -15.280 0.918 0.682 1.00 0.00 H new ATOM 341 N LYS A 19 -10.598 6.691 4.452 1.00 0.00 N ATOM 342 CA LYS A 19 -10.944 6.545 5.861 1.00 0.00 C ATOM 343 C LYS A 19 -10.946 7.899 6.564 1.00 0.00 C ATOM 344 O LYS A 19 -10.767 8.940 5.931 1.00 0.00 O ATOM 345 CB LYS A 19 -9.963 5.597 6.554 1.00 0.00 C ATOM 346 CG LYS A 19 -10.488 4.179 6.700 1.00 0.00 C ATOM 347 CD LYS A 19 -11.535 4.084 7.797 1.00 0.00 C ATOM 348 CE LYS A 19 -11.504 2.726 8.480 1.00 0.00 C ATOM 349 NZ LYS A 19 -12.865 2.281 8.891 1.00 0.00 N ATOM 0 H LYS A 19 -9.627 6.471 4.232 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.948 6.124 5.921 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.032 5.574 5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.726 5.991 7.542 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.919 3.850 5.754 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.661 3.505 6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.363 4.868 8.535 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.524 4.257 7.373 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.070 1.989 7.804 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.858 2.775 9.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.802 1.351 9.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.270 2.971 9.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.475 2.210 8.052 1.00 0.00 H new HETATM 363 N NH2 A 20 -11.150 7.882 7.876 1.00 0.00 N TER 366 NH2 A 20