USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 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+ -154:sc= 0 (180deg=-0.0183) 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= -0.0119 X(o=-0.012,f=-0.11) USER MOD Single : A 17 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.2!) USER MOD Single : A 19 LYS NZ :NH3+ 131:sc= -1.2 (180deg=-1.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.831 -8.093 -4.413 1.00 0.00 N ATOM 2 CA ALA A 1 13.037 -8.800 -5.452 1.00 0.00 C ATOM 3 C ALA A 1 11.621 -9.082 -4.961 1.00 0.00 C ATOM 4 O ALA A 1 10.648 -8.850 -5.678 1.00 0.00 O ATOM 5 CB ALA A 1 13.726 -10.097 -5.849 1.00 0.00 C ATOM 0 H1 ALA A 1 14.582 -7.536 -4.869 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.209 -7.458 -3.873 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.258 -8.789 -3.769 1.00 0.00 H new ATOM 0 HA ALA A 1 12.970 -8.153 -6.327 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.134 -10.605 -6.610 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.716 -9.876 -6.247 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.822 -10.741 -4.975 1.00 0.00 H new ATOM 13 N LYS A 2 11.514 -9.586 -3.736 1.00 0.00 N ATOM 14 CA LYS A 2 10.216 -9.901 -3.150 1.00 0.00 C ATOM 15 C LYS A 2 9.753 -8.783 -2.221 1.00 0.00 C ATOM 16 O LYS A 2 9.131 -9.038 -1.190 1.00 0.00 O ATOM 17 CB LYS A 2 10.289 -11.223 -2.382 1.00 0.00 C ATOM 18 CG LYS A 2 9.113 -12.148 -2.652 1.00 0.00 C ATOM 19 CD LYS A 2 9.207 -12.784 -4.031 1.00 0.00 C ATOM 20 CE LYS A 2 9.315 -14.298 -3.944 1.00 0.00 C ATOM 21 NZ LYS A 2 8.569 -14.972 -5.043 1.00 0.00 N ATOM 0 H LYS A 2 12.310 -9.785 -3.130 1.00 0.00 H new ATOM 0 HA LYS A 2 9.492 -9.998 -3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.213 -11.737 -2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.336 -11.011 -1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.081 -12.929 -1.892 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.182 -11.587 -2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.328 -12.515 -4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.075 -12.387 -4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.364 -14.590 -3.985 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.928 -14.635 -2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.667 -16.003 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.563 -14.714 -4.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.955 -14.670 -5.960 1.00 0.00 H new ATOM 35 N LYS A 3 10.060 -7.545 -2.594 1.00 0.00 N ATOM 36 CA LYS A 3 9.675 -6.388 -1.793 1.00 0.00 C ATOM 37 C LYS A 3 8.436 -5.722 -2.355 1.00 0.00 C ATOM 38 O LYS A 3 8.295 -4.500 -2.306 1.00 0.00 O ATOM 39 CB LYS A 3 10.824 -5.382 -1.712 1.00 0.00 C ATOM 40 CG LYS A 3 11.348 -4.945 -3.070 1.00 0.00 C ATOM 41 CD LYS A 3 11.991 -3.569 -3.002 1.00 0.00 C ATOM 42 CE LYS A 3 13.060 -3.402 -4.069 1.00 0.00 C ATOM 43 NZ LYS A 3 12.532 -2.718 -5.281 1.00 0.00 N ATOM 0 H LYS A 3 10.574 -7.317 -3.445 1.00 0.00 H new ATOM 0 HA LYS A 3 9.446 -6.741 -0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.488 -4.503 -1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.642 -5.822 -1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.077 -5.671 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.529 -4.930 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.227 -2.802 -3.128 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.432 -3.420 -2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.893 -2.828 -3.662 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.452 -4.380 -4.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.292 -2.623 -5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.754 -3.278 -5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.181 -1.774 -5.022 1.00 0.00 H new ATOM 57 N VAL A 4 7.505 -6.542 -2.823 1.00 0.00 N ATOM 58 CA VAL A 4 6.237 -6.028 -3.319 1.00 0.00 C ATOM 59 C VAL A 4 5.498 -5.397 -2.145 1.00 0.00 C ATOM 60 O VAL A 4 4.529 -4.656 -2.311 1.00 0.00 O ATOM 61 CB VAL A 4 5.371 -7.138 -3.947 1.00 0.00 C ATOM 62 CG1 VAL A 4 5.100 -8.243 -2.938 1.00 0.00 C ATOM 63 CG2 VAL A 4 4.068 -6.562 -4.482 1.00 0.00 C ATOM 0 H VAL A 4 7.602 -7.556 -2.869 1.00 0.00 H new ATOM 0 HA VAL A 4 6.432 -5.295 -4.102 1.00 0.00 H new ATOM 0 HB VAL A 4 5.920 -7.570 -4.783 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.487 -9.016 -3.401 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.045 -8.676 -2.610 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.573 -7.829 -2.078 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.470 -7.361 -4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.512 -6.100 -3.666 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.287 -5.812 -5.242 1.00 0.00 H new ATOM 73 N PHE A 5 6.008 -5.704 -0.952 1.00 0.00 N ATOM 74 CA PHE A 5 5.487 -5.202 0.304 1.00 0.00 C ATOM 75 C PHE A 5 5.213 -3.709 0.240 1.00 0.00 C ATOM 76 O PHE A 5 4.345 -3.189 0.942 1.00 0.00 O ATOM 77 CB PHE A 5 6.507 -5.515 1.402 1.00 0.00 C ATOM 78 CG PHE A 5 6.009 -5.242 2.793 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.295 -6.206 3.488 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.254 -4.023 3.405 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.836 -5.958 4.768 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.797 -3.770 4.684 1.00 0.00 C ATOM 83 CZ PHE A 5 5.087 -4.739 5.367 1.00 0.00 C ATOM 0 H PHE A 5 6.811 -6.322 -0.838 1.00 0.00 H new ATOM 0 HA PHE A 5 4.536 -5.688 0.520 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.794 -6.564 1.329 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.407 -4.925 1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.095 -7.161 3.024 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.809 -3.262 2.876 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.281 -6.717 5.300 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.994 -2.816 5.150 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.729 -4.544 6.367 1.00 0.00 H new ATOM 93 N LYS A 6 5.953 -3.036 -0.614 1.00 0.00 N ATOM 94 CA LYS A 6 5.801 -1.599 -0.798 1.00 0.00 C ATOM 95 C LYS A 6 4.454 -1.293 -1.436 1.00 0.00 C ATOM 96 O LYS A 6 3.787 -0.326 -1.069 1.00 0.00 O ATOM 97 CB LYS A 6 6.934 -1.046 -1.665 1.00 0.00 C ATOM 98 CG LYS A 6 7.434 0.318 -1.215 1.00 0.00 C ATOM 99 CD LYS A 6 8.657 0.753 -2.007 1.00 0.00 C ATOM 100 CE LYS A 6 8.290 1.742 -3.102 1.00 0.00 C ATOM 101 NZ LYS A 6 9.495 2.291 -3.783 1.00 0.00 N ATOM 0 H LYS A 6 6.673 -3.460 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 6 5.847 -1.117 0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.766 -1.750 -1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.590 -0.975 -2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.640 1.055 -1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.680 0.284 -0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.385 1.207 -1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.134 -0.121 -2.450 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.651 1.250 -3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.711 2.560 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.201 2.961 -4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.093 2.783 -3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.034 1.514 -4.215 1.00 0.00 H new ATOM 115 N ARG A 7 4.052 -2.134 -2.384 1.00 0.00 N ATOM 116 CA ARG A 7 2.774 -1.958 -3.058 1.00 0.00 C ATOM 117 C ARG A 7 1.635 -2.067 -2.053 1.00 0.00 C ATOM 118 O ARG A 7 0.624 -1.373 -2.167 1.00 0.00 O ATOM 119 CB ARG A 7 2.599 -3.001 -4.163 1.00 0.00 C ATOM 120 CG ARG A 7 3.011 -2.504 -5.540 1.00 0.00 C ATOM 121 CD ARG A 7 4.481 -2.779 -5.815 1.00 0.00 C ATOM 122 NE ARG A 7 4.676 -4.028 -6.547 1.00 0.00 N ATOM 123 CZ ARG A 7 5.831 -4.390 -7.101 1.00 0.00 C ATOM 124 NH1 ARG A 7 6.895 -3.603 -7.008 1.00 0.00 N ATOM 125 NH2 ARG A 7 5.922 -5.544 -7.749 1.00 0.00 N ATOM 0 H ARG A 7 4.591 -2.940 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 7 2.756 -0.967 -3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.187 -3.884 -3.914 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.555 -3.312 -4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.400 -2.990 -6.301 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.820 -1.433 -5.614 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.903 -1.953 -6.388 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.024 -2.823 -4.871 1.00 0.00 H new ATOM 0 HE ARG A 7 3.881 -4.660 -6.639 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.831 -2.715 -6.510 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.777 -3.886 -7.435 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.107 -6.153 -7.823 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.807 -5.822 -8.174 1.00 0.00 H new ATOM 139 N LEU A 8 1.810 -2.936 -1.061 1.00 0.00 N ATOM 140 CA LEU A 8 0.800 -3.123 -0.030 1.00 0.00 C ATOM 141 C LEU A 8 0.615 -1.839 0.766 1.00 0.00 C ATOM 142 O LEU A 8 -0.510 -1.442 1.071 1.00 0.00 O ATOM 143 CB LEU A 8 1.191 -4.273 0.903 1.00 0.00 C ATOM 144 CG LEU A 8 0.080 -5.284 1.186 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.658 -6.680 1.359 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.709 -4.875 2.420 1.00 0.00 C ATOM 0 H LEU A 8 2.640 -3.519 -0.952 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.144 -3.375 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.039 -4.801 0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.529 -3.853 1.850 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.598 -5.298 0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.148 -7.385 1.560 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.179 -6.974 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.359 -6.683 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.496 -5.606 2.607 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.042 -4.832 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.156 -3.894 2.258 1.00 0.00 H new ATOM 158 N GLU A 9 1.725 -1.183 1.086 1.00 0.00 N ATOM 159 CA GLU A 9 1.676 0.067 1.830 1.00 0.00 C ATOM 160 C GLU A 9 1.002 1.146 0.993 1.00 0.00 C ATOM 161 O GLU A 9 0.369 2.057 1.527 1.00 0.00 O ATOM 162 CB GLU A 9 3.085 0.509 2.229 1.00 0.00 C ATOM 163 CG GLU A 9 3.164 1.102 3.627 1.00 0.00 C ATOM 164 CD GLU A 9 4.586 1.187 4.144 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.262 2.199 3.859 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.025 0.243 4.834 1.00 0.00 O ATOM 0 H GLU A 9 2.665 -1.495 0.843 1.00 0.00 H new ATOM 0 HA GLU A 9 1.094 -0.090 2.738 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.756 -0.348 2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.443 1.246 1.510 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.724 2.099 3.620 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.569 0.495 4.309 1.00 0.00 H new ATOM 173 N LYS A 10 1.132 1.027 -0.325 1.00 0.00 N ATOM 174 CA LYS A 10 0.523 1.982 -1.239 1.00 0.00 C ATOM 175 C LYS A 10 -0.991 1.836 -1.214 1.00 0.00 C ATOM 176 O LYS A 10 -1.722 2.826 -1.249 1.00 0.00 O ATOM 177 CB LYS A 10 1.050 1.773 -2.659 1.00 0.00 C ATOM 178 CG LYS A 10 0.655 2.878 -3.625 1.00 0.00 C ATOM 179 CD LYS A 10 0.810 2.435 -5.071 1.00 0.00 C ATOM 180 CE LYS A 10 2.163 2.836 -5.635 1.00 0.00 C ATOM 181 NZ LYS A 10 3.176 1.757 -5.472 1.00 0.00 N ATOM 0 H LYS A 10 1.654 0.279 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 10 0.786 2.989 -0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.137 1.702 -2.627 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.679 0.821 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.379 3.171 -3.442 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.272 3.758 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.694 1.353 -5.135 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.018 2.877 -5.675 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.058 3.078 -6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.511 3.739 -5.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.084 2.071 -5.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.296 1.543 -4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.856 0.902 -5.971 1.00 0.00 H new ATOM 195 N LEU A 11 -1.459 0.592 -1.141 1.00 0.00 N ATOM 196 CA LEU A 11 -2.889 0.324 -1.096 1.00 0.00 C ATOM 197 C LEU A 11 -3.486 0.877 0.190 1.00 0.00 C ATOM 198 O LEU A 11 -4.603 1.394 0.194 1.00 0.00 O ATOM 199 CB LEU A 11 -3.157 -1.179 -1.201 1.00 0.00 C ATOM 200 CG LEU A 11 -4.456 -1.555 -1.915 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.257 -2.798 -2.770 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.574 -1.774 -0.906 1.00 0.00 C ATOM 0 H LEU A 11 -0.870 -0.240 -1.112 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.361 0.819 -1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.323 -1.646 -1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.177 -1.600 -0.196 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.739 -0.731 -2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.192 -3.049 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.487 -2.606 -3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.949 -3.630 -2.137 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.491 -2.041 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.298 -2.580 -0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.735 -0.858 -0.337 1.00 0.00 H new ATOM 214 N PHE A 12 -2.728 0.783 1.278 1.00 0.00 N ATOM 215 CA PHE A 12 -3.183 1.296 2.561 1.00 0.00 C ATOM 216 C PHE A 12 -3.301 2.813 2.500 1.00 0.00 C ATOM 217 O PHE A 12 -4.137 3.411 3.179 1.00 0.00 O ATOM 218 CB PHE A 12 -2.221 0.881 3.678 1.00 0.00 C ATOM 219 CG PHE A 12 -2.899 0.200 4.833 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.095 -1.172 4.827 1.00 0.00 C ATOM 221 CD2 PHE A 12 -3.341 0.932 5.924 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.718 -1.801 5.889 1.00 0.00 C ATOM 223 CE2 PHE A 12 -3.964 0.308 6.988 1.00 0.00 C ATOM 224 CZ PHE A 12 -4.153 -1.060 6.970 1.00 0.00 C ATOM 0 H PHE A 12 -1.801 0.358 1.295 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.163 0.873 2.780 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.465 0.213 3.266 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.699 1.765 4.044 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.757 -1.756 3.984 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.197 2.002 5.943 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.864 -2.871 5.873 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.303 0.889 7.833 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.640 -1.550 7.800 1.00 0.00 H new ATOM 234 N SER A 13 -2.464 3.430 1.669 1.00 0.00 N ATOM 235 CA SER A 13 -2.485 4.875 1.504 1.00 0.00 C ATOM 236 C SER A 13 -3.804 5.313 0.882 1.00 0.00 C ATOM 237 O SER A 13 -4.322 6.386 1.190 1.00 0.00 O ATOM 238 CB SER A 13 -1.315 5.330 0.630 1.00 0.00 C ATOM 239 OG SER A 13 -1.312 6.739 0.474 1.00 0.00 O ATOM 0 H SER A 13 -1.765 2.950 1.102 1.00 0.00 H new ATOM 0 HA SER A 13 -2.386 5.338 2.486 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.375 5.009 1.079 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.380 4.853 -0.348 1.00 0.00 H new ATOM 0 HG SER A 13 -0.554 7.004 -0.087 1.00 0.00 H new ATOM 245 N LYS A 14 -4.349 4.469 0.009 1.00 0.00 N ATOM 246 CA LYS A 14 -5.615 4.768 -0.647 1.00 0.00 C ATOM 247 C LYS A 14 -6.735 4.866 0.381 1.00 0.00 C ATOM 248 O LYS A 14 -7.612 5.723 0.277 1.00 0.00 O ATOM 249 CB LYS A 14 -5.944 3.696 -1.689 1.00 0.00 C ATOM 250 CG LYS A 14 -5.646 4.125 -3.116 1.00 0.00 C ATOM 251 CD LYS A 14 -6.395 3.268 -4.124 1.00 0.00 C ATOM 252 CE LYS A 14 -7.688 3.932 -4.569 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.549 4.581 -5.902 1.00 0.00 N ATOM 0 H LYS A 14 -3.934 3.576 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.522 5.728 -1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.375 2.794 -1.463 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.999 3.435 -1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.924 5.171 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.574 4.054 -3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.761 3.087 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.617 2.296 -3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.483 3.188 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.986 4.677 -3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.452 5.022 -6.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.808 5.309 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.290 3.866 -6.611 1.00 0.00 H new ATOM 267 N ILE A 15 -6.694 3.990 1.381 1.00 0.00 N ATOM 268 CA ILE A 15 -7.703 3.995 2.432 1.00 0.00 C ATOM 269 C ILE A 15 -7.643 5.299 3.215 1.00 0.00 C ATOM 270 O ILE A 15 -8.660 5.791 3.704 1.00 0.00 O ATOM 271 CB ILE A 15 -7.522 2.810 3.401 1.00 0.00 C ATOM 272 CG1 ILE A 15 -7.428 1.496 2.623 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.672 2.761 4.397 1.00 0.00 C ATOM 274 CD1 ILE A 15 -7.253 0.281 3.509 1.00 0.00 C ATOM 0 H ILE A 15 -5.977 3.272 1.484 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.675 3.898 1.949 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.593 2.950 3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -8.330 1.372 2.024 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.590 1.553 1.929 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.531 1.919 5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.697 3.688 4.970 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.613 2.641 3.860 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.194 -0.615 2.891 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.336 0.383 4.089 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -8.103 0.199 4.186 1.00 0.00 H new ATOM 286 N GLN A 16 -6.443 5.862 3.320 1.00 0.00 N ATOM 287 CA GLN A 16 -6.249 7.117 4.030 1.00 0.00 C ATOM 288 C GLN A 16 -6.948 8.254 3.294 1.00 0.00 C ATOM 289 O GLN A 16 -7.419 9.210 3.909 1.00 0.00 O ATOM 290 CB GLN A 16 -4.757 7.424 4.174 1.00 0.00 C ATOM 291 CG GLN A 16 -3.987 6.357 4.935 1.00 0.00 C ATOM 292 CD GLN A 16 -2.687 6.878 5.516 1.00 0.00 C ATOM 293 OE1 GLN A 16 -1.601 6.506 5.070 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.791 7.744 6.517 1.00 0.00 N ATOM 0 H GLN A 16 -5.591 5.467 2.921 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.684 7.022 5.025 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.320 7.537 3.182 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.639 8.380 4.685 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.611 5.969 5.740 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.773 5.523 4.267 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.712 8.025 6.855 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.950 8.129 6.948 1.00 0.00 H new ATOM 303 N ASN A 17 -7.017 8.137 1.970 1.00 0.00 N ATOM 304 CA ASN A 17 -7.666 9.152 1.150 1.00 0.00 C ATOM 305 C ASN A 17 -9.171 9.162 1.397 1.00 0.00 C ATOM 306 O ASN A 17 -9.817 10.206 1.310 1.00 0.00 O ATOM 307 CB ASN A 17 -7.381 8.899 -0.333 1.00 0.00 C ATOM 308 CG ASN A 17 -6.188 9.688 -0.835 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.516 10.376 -0.067 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.919 9.592 -2.132 1.00 0.00 N ATOM 0 H ASN A 17 -6.632 7.352 1.445 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.262 10.125 1.428 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.201 7.835 -0.489 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.261 9.163 -0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.128 10.101 -2.528 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.503 9.010 -2.732 1.00 0.00 H new ATOM 317 N TRP A 18 -9.722 7.992 1.707 1.00 0.00 N ATOM 318 CA TRP A 18 -11.151 7.867 1.969 1.00 0.00 C ATOM 319 C TRP A 18 -11.474 8.243 3.411 1.00 0.00 C ATOM 320 O TRP A 18 -12.561 8.741 3.705 1.00 0.00 O ATOM 321 CB TRP A 18 -11.621 6.439 1.684 1.00 0.00 C ATOM 322 CG TRP A 18 -11.648 6.102 0.225 1.00 0.00 C ATOM 323 CD1 TRP A 18 -11.075 5.019 -0.378 1.00 0.00 C ATOM 324 CD2 TRP A 18 -12.280 6.854 -0.818 1.00 0.00 C ATOM 325 NE1 TRP A 18 -11.311 5.052 -1.731 1.00 0.00 N ATOM 326 CE2 TRP A 18 -12.049 6.169 -2.025 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.020 8.040 -0.847 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -12.532 6.630 -3.248 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -13.498 8.497 -2.061 1.00 0.00 C ATOM 330 CH2 TRP A 18 -13.252 7.793 -3.247 1.00 0.00 C ATOM 0 H TRP A 18 -9.201 7.118 1.783 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.678 8.554 1.306 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.964 5.738 2.199 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.620 6.303 2.099 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.518 4.249 0.134 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.990 4.359 -2.406 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.215 8.589 0.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -12.345 6.089 -4.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -14.071 9.412 -2.096 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -13.639 8.176 -4.180 1.00 0.00 H new ATOM 341 N LYS A 19 -10.522 8.002 4.308 1.00 0.00 N ATOM 342 CA LYS A 19 -10.705 8.317 5.720 1.00 0.00 C ATOM 343 C LYS A 19 -10.909 9.817 5.920 1.00 0.00 C ATOM 344 O LYS A 19 -11.653 10.241 6.804 1.00 0.00 O ATOM 345 CB LYS A 19 -9.498 7.837 6.530 1.00 0.00 C ATOM 346 CG LYS A 19 -9.868 6.921 7.687 1.00 0.00 C ATOM 347 CD LYS A 19 -8.631 6.359 8.372 1.00 0.00 C ATOM 348 CE LYS A 19 -8.734 4.854 8.563 1.00 0.00 C ATOM 349 NZ LYS A 19 -8.544 4.117 7.283 1.00 0.00 N ATOM 0 H LYS A 19 -9.617 7.590 4.082 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.597 7.799 6.072 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.811 7.312 5.867 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.964 8.704 6.920 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.467 7.472 8.411 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.486 6.101 7.320 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.748 6.592 7.777 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.500 6.841 9.341 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.985 4.528 9.284 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.709 4.607 8.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.852 3.353 7.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.452 3.710 6.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.196 4.772 6.554 1.00 0.00 H new HETATM 363 N NH2 A 20 -10.245 10.617 5.094 1.00 0.00 N TER 366 NH2 A 20