USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 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+ 167:sc= -0.0293 (180deg=-0.233) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.154 X(o=-0.15,f=0.29) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.137 -12.619 -1.659 1.00 0.00 N ATOM 2 CA ALA A 1 11.377 -11.826 -1.867 1.00 0.00 C ATOM 3 C ALA A 1 11.215 -10.852 -3.029 1.00 0.00 C ATOM 4 O ALA A 1 12.184 -10.520 -3.713 1.00 0.00 O ATOM 5 CB ALA A 1 12.558 -12.753 -2.115 1.00 0.00 C ATOM 0 H1 ALA A 1 10.337 -13.416 -1.021 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.404 -12.013 -1.237 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.801 -12.983 -2.573 1.00 0.00 H new ATOM 0 HA ALA A 1 11.566 -11.246 -0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.460 -12.160 -2.266 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.694 -13.408 -1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.367 -13.356 -3.003 1.00 0.00 H new ATOM 13 N LYS A 2 9.986 -10.397 -3.246 1.00 0.00 N ATOM 14 CA LYS A 2 9.696 -9.459 -4.327 1.00 0.00 C ATOM 15 C LYS A 2 9.588 -8.025 -3.807 1.00 0.00 C ATOM 16 O LYS A 2 9.491 -7.080 -4.590 1.00 0.00 O ATOM 17 CB LYS A 2 8.404 -9.854 -5.047 1.00 0.00 C ATOM 18 CG LYS A 2 7.288 -10.290 -4.111 1.00 0.00 C ATOM 19 CD LYS A 2 6.017 -10.624 -4.877 1.00 0.00 C ATOM 20 CE LYS A 2 5.802 -12.125 -4.975 1.00 0.00 C ATOM 21 NZ LYS A 2 4.938 -12.488 -6.132 1.00 0.00 N ATOM 0 H LYS A 2 9.174 -10.662 -2.688 1.00 0.00 H new ATOM 0 HA LYS A 2 10.525 -9.502 -5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.057 -9.009 -5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.620 -10.665 -5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.610 -11.161 -3.540 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.083 -9.496 -3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.162 -10.165 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.072 -10.197 -5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.766 -12.624 -5.071 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.346 -12.487 -4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.816 -13.520 -6.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.009 -12.032 -6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.385 -12.165 -7.014 1.00 0.00 H new ATOM 35 N LYS A 3 9.608 -7.871 -2.485 1.00 0.00 N ATOM 36 CA LYS A 3 9.516 -6.554 -1.855 1.00 0.00 C ATOM 37 C LYS A 3 8.423 -5.707 -2.478 1.00 0.00 C ATOM 38 O LYS A 3 8.541 -4.485 -2.567 1.00 0.00 O ATOM 39 CB LYS A 3 10.861 -5.826 -1.928 1.00 0.00 C ATOM 40 CG LYS A 3 11.277 -5.454 -3.342 1.00 0.00 C ATOM 41 CD LYS A 3 12.493 -4.542 -3.343 1.00 0.00 C ATOM 42 CE LYS A 3 12.709 -3.901 -4.705 1.00 0.00 C ATOM 43 NZ LYS A 3 13.826 -4.543 -5.450 1.00 0.00 N ATOM 0 H LYS A 3 9.687 -8.645 -1.826 1.00 0.00 H new ATOM 0 HA LYS A 3 9.256 -6.711 -0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.807 -4.920 -1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.631 -6.458 -1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.499 -6.359 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.448 -4.958 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.366 -3.764 -2.590 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.378 -5.114 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.793 -3.975 -5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.921 -2.839 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.941 -4.077 -6.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.706 -4.450 -4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.613 -5.551 -5.595 1.00 0.00 H new ATOM 57 N VAL A 4 7.330 -6.359 -2.842 1.00 0.00 N ATOM 58 CA VAL A 4 6.180 -5.649 -3.380 1.00 0.00 C ATOM 59 C VAL A 4 5.579 -4.816 -2.256 1.00 0.00 C ATOM 60 O VAL A 4 4.745 -3.937 -2.474 1.00 0.00 O ATOM 61 CB VAL A 4 5.114 -6.613 -3.937 1.00 0.00 C ATOM 62 CG1 VAL A 4 3.945 -5.838 -4.525 1.00 0.00 C ATOM 63 CG2 VAL A 4 5.725 -7.540 -4.977 1.00 0.00 C ATOM 0 H VAL A 4 7.215 -7.370 -2.776 1.00 0.00 H new ATOM 0 HA VAL A 4 6.508 -5.021 -4.208 1.00 0.00 H new ATOM 0 HB VAL A 4 4.738 -7.222 -3.115 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.204 -6.537 -4.913 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.491 -5.220 -3.750 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.301 -5.201 -5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.958 -8.214 -5.359 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.131 -6.949 -5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.525 -8.123 -4.520 1.00 0.00 H new ATOM 73 N PHE A 5 6.048 -5.116 -1.044 1.00 0.00 N ATOM 74 CA PHE A 5 5.635 -4.444 0.173 1.00 0.00 C ATOM 75 C PHE A 5 5.549 -2.938 -0.014 1.00 0.00 C ATOM 76 O PHE A 5 4.757 -2.258 0.639 1.00 0.00 O ATOM 77 CB PHE A 5 6.635 -4.793 1.277 1.00 0.00 C ATOM 78 CG PHE A 5 6.235 -4.299 2.637 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.322 -5.005 3.403 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.772 -3.129 3.150 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.951 -4.553 4.656 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.405 -2.672 4.401 1.00 0.00 C ATOM 83 CZ PHE A 5 5.493 -3.385 5.155 1.00 0.00 C ATOM 0 H PHE A 5 6.739 -5.849 -0.886 1.00 0.00 H new ATOM 0 HA PHE A 5 4.636 -4.783 0.446 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.756 -5.876 1.315 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.607 -4.372 1.020 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.895 -5.919 3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.486 -2.568 2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.238 -5.113 5.244 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.831 -1.758 4.789 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.204 -3.029 6.133 1.00 0.00 H new ATOM 93 N LYS A 6 6.363 -2.435 -0.915 1.00 0.00 N ATOM 94 CA LYS A 6 6.389 -1.011 -1.214 1.00 0.00 C ATOM 95 C LYS A 6 5.084 -0.591 -1.874 1.00 0.00 C ATOM 96 O LYS A 6 4.478 0.411 -1.494 1.00 0.00 O ATOM 97 CB LYS A 6 7.577 -0.673 -2.119 1.00 0.00 C ATOM 98 CG LYS A 6 8.611 0.222 -1.456 1.00 0.00 C ATOM 99 CD LYS A 6 9.794 -0.580 -0.936 1.00 0.00 C ATOM 100 CE LYS A 6 11.010 0.304 -0.713 1.00 0.00 C ATOM 101 NZ LYS A 6 12.045 -0.374 0.116 1.00 0.00 N ATOM 0 H LYS A 6 7.022 -2.991 -1.460 1.00 0.00 H new ATOM 0 HA LYS A 6 6.503 -0.462 -0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.058 -1.599 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.209 -0.183 -3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.961 0.966 -2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.148 0.765 -0.632 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.521 -1.068 -0.000 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.041 -1.369 -1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.440 0.580 -1.676 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.702 1.229 -0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.858 0.262 0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.643 -0.615 1.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.358 -1.243 -0.362 1.00 0.00 H new ATOM 115 N ARG A 7 4.645 -1.374 -2.854 1.00 0.00 N ATOM 116 CA ARG A 7 3.398 -1.086 -3.545 1.00 0.00 C ATOM 117 C ARG A 7 2.236 -1.145 -2.563 1.00 0.00 C ATOM 118 O ARG A 7 1.255 -0.413 -2.698 1.00 0.00 O ATOM 119 CB ARG A 7 3.170 -2.079 -4.684 1.00 0.00 C ATOM 120 CG ARG A 7 3.831 -1.670 -5.991 1.00 0.00 C ATOM 121 CD ARG A 7 3.330 -2.507 -7.157 1.00 0.00 C ATOM 122 NE ARG A 7 2.977 -1.683 -8.311 1.00 0.00 N ATOM 123 CZ ARG A 7 2.199 -2.097 -9.308 1.00 0.00 C ATOM 124 NH1 ARG A 7 1.690 -3.324 -9.297 1.00 0.00 N ATOM 125 NH2 ARG A 7 1.928 -1.283 -10.319 1.00 0.00 N ATOM 0 H ARG A 7 5.132 -2.207 -3.184 1.00 0.00 H new ATOM 0 HA ARG A 7 3.460 -0.084 -3.969 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.550 -3.056 -4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.098 -2.191 -4.848 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.631 -0.616 -6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.912 -1.778 -5.902 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.099 -3.224 -7.445 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.459 -3.082 -6.842 1.00 0.00 H new ATOM 0 HE ARG A 7 3.349 -0.734 -8.355 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.895 -3.954 -8.522 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.094 -3.636 -10.064 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.316 -0.340 -10.332 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.332 -1.600 -11.083 1.00 0.00 H new ATOM 139 N LEU A 8 2.363 -2.016 -1.565 1.00 0.00 N ATOM 140 CA LEU A 8 1.333 -2.164 -0.549 1.00 0.00 C ATOM 141 C LEU A 8 1.201 -0.877 0.257 1.00 0.00 C ATOM 142 O LEU A 8 0.113 -0.528 0.714 1.00 0.00 O ATOM 143 CB LEU A 8 1.662 -3.337 0.378 1.00 0.00 C ATOM 144 CG LEU A 8 0.833 -4.603 0.139 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.739 -5.796 -0.126 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.078 -4.878 1.326 1.00 0.00 C ATOM 0 H LEU A 8 3.170 -2.628 -1.441 1.00 0.00 H new ATOM 0 HA LEU A 8 0.383 -2.368 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.717 -3.585 0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.519 -3.016 1.410 1.00 0.00 H new ATOM 0 HG LEU A 8 0.211 -4.443 -0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.131 -6.685 -0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.348 -5.602 -1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.389 -5.958 0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.659 -5.781 1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.525 -5.015 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.754 -4.035 1.469 1.00 0.00 H new ATOM 158 N GLU A 9 2.318 -0.171 0.422 1.00 0.00 N ATOM 159 CA GLU A 9 2.319 1.080 1.167 1.00 0.00 C ATOM 160 C GLU A 9 1.515 2.141 0.428 1.00 0.00 C ATOM 161 O GLU A 9 0.844 2.968 1.047 1.00 0.00 O ATOM 162 CB GLU A 9 3.752 1.567 1.393 1.00 0.00 C ATOM 163 CG GLU A 9 4.528 0.729 2.395 1.00 0.00 C ATOM 164 CD GLU A 9 5.961 1.196 2.558 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.184 2.183 3.291 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.861 0.576 1.953 1.00 0.00 O ATOM 0 H GLU A 9 3.228 -0.444 0.051 1.00 0.00 H new ATOM 0 HA GLU A 9 1.854 0.902 2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.283 1.563 0.441 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.725 2.600 1.739 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.025 0.766 3.361 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.523 -0.312 2.073 1.00 0.00 H new ATOM 173 N LYS A 10 1.574 2.107 -0.900 1.00 0.00 N ATOM 174 CA LYS A 10 0.835 3.063 -1.713 1.00 0.00 C ATOM 175 C LYS A 10 -0.656 2.777 -1.625 1.00 0.00 C ATOM 176 O LYS A 10 -1.474 3.694 -1.561 1.00 0.00 O ATOM 177 CB LYS A 10 1.302 3.005 -3.169 1.00 0.00 C ATOM 178 CG LYS A 10 2.725 3.502 -3.372 1.00 0.00 C ATOM 179 CD LYS A 10 2.778 4.675 -4.339 1.00 0.00 C ATOM 180 CE LYS A 10 3.003 4.210 -5.770 1.00 0.00 C ATOM 181 NZ LYS A 10 1.842 4.529 -6.647 1.00 0.00 N ATOM 0 H LYS A 10 2.123 1.432 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 10 1.026 4.066 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.231 1.977 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.627 3.601 -3.783 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.146 3.802 -2.412 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.344 2.689 -3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.846 5.238 -4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.579 5.353 -4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.900 4.684 -6.169 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.180 3.134 -5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.035 4.196 -7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.991 4.057 -6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.689 5.558 -6.660 1.00 0.00 H new ATOM 195 N LEU A 11 -1.001 1.494 -1.602 1.00 0.00 N ATOM 196 CA LEU A 11 -2.393 1.086 -1.498 1.00 0.00 C ATOM 197 C LEU A 11 -2.947 1.481 -0.136 1.00 0.00 C ATOM 198 O LEU A 11 -4.132 1.783 0.001 1.00 0.00 O ATOM 199 CB LEU A 11 -2.525 -0.425 -1.709 1.00 0.00 C ATOM 200 CG LEU A 11 -3.174 -0.840 -3.031 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.646 -0.458 -3.045 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.444 -0.204 -4.204 1.00 0.00 C ATOM 0 H LEU A 11 -0.336 0.722 -1.654 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.967 1.592 -2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.533 -0.872 -1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.109 -0.841 -0.888 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.101 -1.923 -3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.091 -0.761 -3.993 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.160 -0.960 -2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.743 0.621 -2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.918 -0.509 -5.137 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.487 0.881 -4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.403 -0.528 -4.203 1.00 0.00 H new ATOM 214 N PHE A 12 -2.075 1.491 0.869 1.00 0.00 N ATOM 215 CA PHE A 12 -2.475 1.865 2.217 1.00 0.00 C ATOM 216 C PHE A 12 -2.863 3.336 2.261 1.00 0.00 C ATOM 217 O PHE A 12 -3.745 3.734 3.022 1.00 0.00 O ATOM 218 CB PHE A 12 -1.341 1.590 3.207 1.00 0.00 C ATOM 219 CG PHE A 12 -1.733 1.799 4.642 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.917 1.272 5.133 1.00 0.00 C ATOM 221 CD2 PHE A 12 -0.919 2.522 5.498 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.281 1.463 6.453 1.00 0.00 C ATOM 223 CE2 PHE A 12 -1.277 2.716 6.819 1.00 0.00 C ATOM 224 CZ PHE A 12 -2.460 2.185 7.297 1.00 0.00 C ATOM 0 H PHE A 12 -1.090 1.245 0.773 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.339 1.264 2.501 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.998 0.563 3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.498 2.239 2.971 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.562 0.706 4.477 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.006 2.939 5.129 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.207 1.048 6.824 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.633 3.282 7.476 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.742 2.334 8.329 1.00 0.00 H new ATOM 234 N SER A 13 -2.205 4.141 1.431 1.00 0.00 N ATOM 235 CA SER A 13 -2.492 5.567 1.371 1.00 0.00 C ATOM 236 C SER A 13 -3.900 5.803 0.838 1.00 0.00 C ATOM 237 O SER A 13 -4.586 6.735 1.258 1.00 0.00 O ATOM 238 CB SER A 13 -1.469 6.283 0.488 1.00 0.00 C ATOM 239 OG SER A 13 -0.400 6.800 1.262 1.00 0.00 O ATOM 0 H SER A 13 -1.472 3.829 0.794 1.00 0.00 H new ATOM 0 HA SER A 13 -2.426 5.973 2.380 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.080 5.590 -0.258 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.956 7.094 -0.053 1.00 0.00 H new ATOM 0 HG SER A 13 0.241 7.251 0.674 1.00 0.00 H new ATOM 245 N LYS A 14 -4.330 4.945 -0.083 1.00 0.00 N ATOM 246 CA LYS A 14 -5.662 5.059 -0.662 1.00 0.00 C ATOM 247 C LYS A 14 -6.722 4.764 0.390 1.00 0.00 C ATOM 248 O LYS A 14 -7.774 5.403 0.423 1.00 0.00 O ATOM 249 CB LYS A 14 -5.815 4.102 -1.846 1.00 0.00 C ATOM 250 CG LYS A 14 -7.176 4.178 -2.518 1.00 0.00 C ATOM 251 CD LYS A 14 -8.115 3.102 -1.999 1.00 0.00 C ATOM 252 CE LYS A 14 -8.006 1.825 -2.817 1.00 0.00 C ATOM 253 NZ LYS A 14 -9.248 1.005 -2.742 1.00 0.00 N ATOM 0 H LYS A 14 -3.777 4.167 -0.442 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.796 6.080 -1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.043 4.322 -2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.645 3.082 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.615 5.160 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.057 4.069 -3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.883 2.888 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.141 3.468 -2.029 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.801 2.078 -3.857 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.161 1.237 -2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.131 0.144 -3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.431 0.742 -1.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.051 1.556 -3.107 1.00 0.00 H new ATOM 267 N ILE A 15 -6.432 3.801 1.259 1.00 0.00 N ATOM 268 CA ILE A 15 -7.356 3.436 2.322 1.00 0.00 C ATOM 269 C ILE A 15 -7.485 4.574 3.325 1.00 0.00 C ATOM 270 O ILE A 15 -8.541 4.770 3.927 1.00 0.00 O ATOM 271 CB ILE A 15 -6.902 2.159 3.057 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.614 1.042 2.053 1.00 0.00 C ATOM 273 CG2 ILE A 15 -7.960 1.717 4.058 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.143 -0.243 2.699 1.00 0.00 C ATOM 0 H ILE A 15 -5.566 3.262 1.247 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.323 3.241 1.858 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.984 2.380 3.602 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.517 0.840 1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.856 1.384 1.348 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.624 0.814 4.568 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.122 2.508 4.790 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.893 1.511 3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.958 -0.991 1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.222 -0.056 3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.909 -0.609 3.383 1.00 0.00 H new ATOM 286 N GLN A 16 -6.404 5.331 3.492 1.00 0.00 N ATOM 287 CA GLN A 16 -6.400 6.459 4.412 1.00 0.00 C ATOM 288 C GLN A 16 -7.275 7.586 3.874 1.00 0.00 C ATOM 289 O GLN A 16 -7.874 8.340 4.640 1.00 0.00 O ATOM 290 CB GLN A 16 -4.972 6.960 4.636 1.00 0.00 C ATOM 291 CG GLN A 16 -4.631 7.194 6.099 1.00 0.00 C ATOM 292 CD GLN A 16 -4.623 5.911 6.908 1.00 0.00 C ATOM 293 OE1 GLN A 16 -3.797 5.027 6.682 1.00 0.00 O ATOM 294 NE2 GLN A 16 -5.545 5.804 7.858 1.00 0.00 N ATOM 0 H GLN A 16 -5.522 5.182 3.002 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.807 6.127 5.367 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.272 6.235 4.220 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.832 7.890 4.086 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.653 7.669 6.169 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.353 7.887 6.530 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.210 6.562 8.011 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.588 4.964 8.435 1.00 0.00 H new ATOM 303 N ASN A 17 -7.348 7.689 2.550 1.00 0.00 N ATOM 304 CA ASN A 17 -8.156 8.718 1.908 1.00 0.00 C ATOM 305 C ASN A 17 -9.641 8.392 2.033 1.00 0.00 C ATOM 306 O ASN A 17 -10.482 9.289 2.081 1.00 0.00 O ATOM 307 CB ASN A 17 -7.773 8.854 0.434 1.00 0.00 C ATOM 308 CG ASN A 17 -7.926 10.273 -0.075 1.00 0.00 C ATOM 309 OD1 ASN A 17 -8.829 11.000 0.341 1.00 0.00 O ATOM 310 ND2 ASN A 17 -7.043 10.676 -0.982 1.00 0.00 N ATOM 0 H ASN A 17 -6.857 7.072 1.902 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.964 9.665 2.412 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.741 8.532 0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.396 8.188 -0.163 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.097 11.621 -1.362 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.311 10.040 -1.299 1.00 0.00 H new ATOM 317 N TRP A 18 -9.955 7.101 2.085 1.00 0.00 N ATOM 318 CA TRP A 18 -11.339 6.656 2.206 1.00 0.00 C ATOM 319 C TRP A 18 -11.796 6.691 3.661 1.00 0.00 C ATOM 320 O TRP A 18 -12.975 6.897 3.946 1.00 0.00 O ATOM 321 CB TRP A 18 -11.492 5.240 1.646 1.00 0.00 C ATOM 322 CG TRP A 18 -12.882 4.930 1.181 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.835 5.826 0.787 1.00 0.00 C ATOM 324 CD2 TRP A 18 -13.477 3.633 1.061 1.00 0.00 C ATOM 325 NE1 TRP A 18 -14.985 5.164 0.429 1.00 0.00 N ATOM 326 CE2 TRP A 18 -14.790 3.817 0.589 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.026 2.332 1.306 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -15.655 2.750 0.358 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -13.886 1.275 1.077 1.00 0.00 C ATOM 330 CH2 TRP A 18 -15.187 1.489 0.606 1.00 0.00 C ATOM 0 H TRP A 18 -9.271 6.346 2.045 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.965 7.337 1.630 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.801 5.110 0.813 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.205 4.521 2.413 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.704 6.898 0.761 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -15.844 5.604 0.098 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -12.024 2.157 1.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -16.659 2.913 -0.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -13.549 0.266 1.265 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -15.834 0.641 0.435 1.00 0.00 H new ATOM 341 N LYS A 19 -10.854 6.490 4.578 1.00 0.00 N ATOM 342 CA LYS A 19 -11.162 6.499 6.004 1.00 0.00 C ATOM 343 C LYS A 19 -11.578 7.895 6.460 1.00 0.00 C ATOM 344 O LYS A 19 -12.528 8.052 7.227 1.00 0.00 O ATOM 345 CB LYS A 19 -9.953 6.020 6.811 1.00 0.00 C ATOM 346 CG LYS A 19 -10.242 4.801 7.671 1.00 0.00 C ATOM 347 CD LYS A 19 -9.239 4.669 8.807 1.00 0.00 C ATOM 348 CE LYS A 19 -9.598 5.574 9.974 1.00 0.00 C ATOM 349 NZ LYS A 19 -8.396 5.985 10.749 1.00 0.00 N ATOM 0 H LYS A 19 -9.872 6.319 4.359 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.995 5.818 6.177 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.138 5.786 6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.608 6.832 7.451 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.249 4.874 8.081 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.213 3.904 7.053 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.205 3.633 9.145 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.242 4.919 8.444 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.110 6.461 9.601 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.295 5.057 10.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.684 6.601 11.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.921 5.140 11.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.742 6.501 10.127 1.00 0.00 H new HETATM 363 N NH2 A 20 -10.862 8.908 5.986 1.00 0.00 N TER 366 NH2 A 20