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= -0.0472 (180deg=-0.212) 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 X(o=0,f=-0.31) USER MOD Single : A 17 ASN : amide:sc= -0.0751 X(o=-0.075,f=-0.48) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.151 -10.149 -5.061 1.00 0.00 N ATOM 2 CA ALA A 1 11.936 -9.392 -5.459 1.00 0.00 C ATOM 3 C ALA A 1 10.773 -9.693 -4.520 1.00 0.00 C ATOM 4 O ALA A 1 9.611 -9.662 -4.925 1.00 0.00 O ATOM 5 CB ALA A 1 11.554 -9.725 -6.894 1.00 0.00 C ATOM 0 H1 ALA A 1 13.854 -10.104 -5.826 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.553 -9.732 -4.197 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.898 -11.142 -4.881 1.00 0.00 H new ATOM 0 HA ALA A 1 12.161 -8.328 -5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.662 -9.164 -7.173 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.374 -9.458 -7.560 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.352 -10.793 -6.978 1.00 0.00 H new ATOM 13 N LYS A 2 11.094 -9.985 -3.264 1.00 0.00 N ATOM 14 CA LYS A 2 10.076 -10.292 -2.266 1.00 0.00 C ATOM 15 C LYS A 2 9.765 -9.068 -1.411 1.00 0.00 C ATOM 16 O LYS A 2 9.542 -9.181 -0.205 1.00 0.00 O ATOM 17 CB LYS A 2 10.538 -11.449 -1.377 1.00 0.00 C ATOM 18 CG LYS A 2 9.478 -12.519 -1.170 1.00 0.00 C ATOM 19 CD LYS A 2 9.767 -13.760 -1.999 1.00 0.00 C ATOM 20 CE LYS A 2 8.959 -13.770 -3.287 1.00 0.00 C ATOM 21 NZ LYS A 2 7.564 -14.239 -3.065 1.00 0.00 N ATOM 0 H LYS A 2 12.051 -10.016 -2.913 1.00 0.00 H new ATOM 0 HA LYS A 2 9.166 -10.586 -2.789 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.422 -11.907 -1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.837 -11.053 -0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.433 -12.788 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.500 -12.120 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.830 -13.802 -2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.535 -14.651 -1.416 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.941 -12.766 -3.712 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.447 -14.416 -4.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.047 -14.231 -3.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.580 -15.206 -2.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.089 -13.608 -2.388 1.00 0.00 H new ATOM 35 N LYS A 3 9.753 -7.898 -2.041 1.00 0.00 N ATOM 36 CA LYS A 3 9.469 -6.654 -1.335 1.00 0.00 C ATOM 37 C LYS A 3 8.353 -5.884 -2.010 1.00 0.00 C ATOM 38 O LYS A 3 8.356 -4.654 -2.035 1.00 0.00 O ATOM 39 CB LYS A 3 10.728 -5.790 -1.240 1.00 0.00 C ATOM 40 CG LYS A 3 10.700 -4.797 -0.089 1.00 0.00 C ATOM 41 CD LYS A 3 11.399 -3.497 -0.457 1.00 0.00 C ATOM 42 CE LYS A 3 12.256 -2.981 0.688 1.00 0.00 C ATOM 43 NZ LYS A 3 13.538 -2.398 0.203 1.00 0.00 N ATOM 0 H LYS A 3 9.936 -7.785 -3.038 1.00 0.00 H new ATOM 0 HA LYS A 3 9.143 -6.910 -0.327 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.596 -6.439 -1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.856 -5.245 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.667 -4.590 0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.183 -5.236 0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.023 -3.655 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.656 -2.746 -0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.701 -2.226 1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.467 -3.796 1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.093 -2.058 1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.079 -3.125 -0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.338 -1.603 -0.437 1.00 0.00 H new ATOM 57 N VAL A 4 7.361 -6.617 -2.496 1.00 0.00 N ATOM 58 CA VAL A 4 6.194 -5.991 -3.100 1.00 0.00 C ATOM 59 C VAL A 4 5.466 -5.213 -2.013 1.00 0.00 C ATOM 60 O VAL A 4 4.613 -4.366 -2.279 1.00 0.00 O ATOM 61 CB VAL A 4 5.239 -7.027 -3.724 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.192 -6.340 -4.586 1.00 0.00 C ATOM 63 CG2 VAL A 4 6.019 -8.051 -4.536 1.00 0.00 C ATOM 0 H VAL A 4 7.340 -7.637 -2.484 1.00 0.00 H new ATOM 0 HA VAL A 4 6.523 -5.334 -3.905 1.00 0.00 H new ATOM 0 HB VAL A 4 4.725 -7.550 -2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.528 -7.089 -5.017 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.612 -5.650 -3.973 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.685 -5.788 -5.386 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.328 -8.775 -4.969 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.562 -7.545 -5.334 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.726 -8.568 -3.887 1.00 0.00 H new ATOM 73 N PHE A 5 5.855 -5.518 -0.774 1.00 0.00 N ATOM 74 CA PHE A 5 5.322 -4.890 0.419 1.00 0.00 C ATOM 75 C PHE A 5 5.214 -3.382 0.258 1.00 0.00 C ATOM 76 O PHE A 5 4.366 -2.733 0.870 1.00 0.00 O ATOM 77 CB PHE A 5 6.239 -5.241 1.593 1.00 0.00 C ATOM 78 CG PHE A 5 5.696 -4.831 2.933 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.834 -5.662 3.629 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.049 -3.615 3.495 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.334 -5.288 4.861 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.552 -3.235 4.727 1.00 0.00 C ATOM 83 CZ PHE A 5 4.693 -4.073 5.411 1.00 0.00 C ATOM 0 H PHE A 5 6.564 -6.224 -0.576 1.00 0.00 H new ATOM 0 HA PHE A 5 4.313 -5.261 0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.413 -6.317 1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.206 -4.762 1.442 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.550 -6.613 3.204 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.720 -2.956 2.964 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.663 -5.945 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.835 -2.284 5.154 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.303 -3.779 6.374 1.00 0.00 H new ATOM 93 N LYS A 6 6.076 -2.843 -0.577 1.00 0.00 N ATOM 94 CA LYS A 6 6.094 -1.412 -0.846 1.00 0.00 C ATOM 95 C LYS A 6 4.825 -0.997 -1.574 1.00 0.00 C ATOM 96 O LYS A 6 4.212 0.016 -1.244 1.00 0.00 O ATOM 97 CB LYS A 6 7.324 -1.036 -1.675 1.00 0.00 C ATOM 98 CG LYS A 6 7.491 0.463 -1.870 1.00 0.00 C ATOM 99 CD LYS A 6 7.418 0.848 -3.340 1.00 0.00 C ATOM 100 CE LYS A 6 6.041 1.376 -3.709 1.00 0.00 C ATOM 101 NZ LYS A 6 6.078 2.207 -4.944 1.00 0.00 N ATOM 0 H LYS A 6 6.781 -3.375 -1.087 1.00 0.00 H new ATOM 0 HA LYS A 6 6.143 -0.883 0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.215 -1.432 -1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.254 -1.516 -2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.715 0.991 -1.316 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.449 0.780 -1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.170 1.607 -3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.654 -0.019 -3.957 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.358 0.539 -3.855 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.646 1.969 -2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.120 2.548 -5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.710 3.020 -4.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.430 1.634 -5.737 1.00 0.00 H new ATOM 115 N ARG A 7 4.423 -1.793 -2.558 1.00 0.00 N ATOM 116 CA ARG A 7 3.212 -1.500 -3.310 1.00 0.00 C ATOM 117 C ARG A 7 1.999 -1.562 -2.392 1.00 0.00 C ATOM 118 O ARG A 7 0.998 -0.881 -2.620 1.00 0.00 O ATOM 119 CB ARG A 7 3.042 -2.484 -4.468 1.00 0.00 C ATOM 120 CG ARG A 7 3.710 -2.028 -5.756 1.00 0.00 C ATOM 121 CD ARG A 7 2.712 -1.379 -6.701 1.00 0.00 C ATOM 122 NE ARG A 7 1.586 -2.261 -7.001 1.00 0.00 N ATOM 123 CZ ARG A 7 1.650 -3.281 -7.854 1.00 0.00 C ATOM 124 NH1 ARG A 7 2.782 -3.550 -8.494 1.00 0.00 N ATOM 125 NH2 ARG A 7 0.580 -4.034 -8.068 1.00 0.00 N ATOM 0 H ARG A 7 4.913 -2.638 -2.851 1.00 0.00 H new ATOM 0 HA ARG A 7 3.298 -0.494 -3.722 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.454 -3.450 -4.177 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.978 -2.634 -4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.506 -1.320 -5.524 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.176 -2.882 -6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.340 -0.456 -6.257 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.216 -1.107 -7.628 1.00 0.00 H new ATOM 0 HE ARG A 7 0.699 -2.085 -6.529 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.608 -2.974 -8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.825 -4.333 -9.146 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.292 -3.832 -7.579 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.629 -4.816 -8.722 1.00 0.00 H new ATOM 139 N LEU A 8 2.098 -2.376 -1.344 1.00 0.00 N ATOM 140 CA LEU A 8 1.012 -2.516 -0.387 1.00 0.00 C ATOM 141 C LEU A 8 0.828 -1.225 0.400 1.00 0.00 C ATOM 142 O LEU A 8 -0.297 -0.831 0.706 1.00 0.00 O ATOM 143 CB LEU A 8 1.284 -3.680 0.568 1.00 0.00 C ATOM 144 CG LEU A 8 0.038 -4.420 1.056 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.394 -5.831 1.500 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.627 -3.654 2.189 1.00 0.00 C ATOM 0 H LEU A 8 2.919 -2.946 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 8 0.095 -2.725 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.940 -4.394 0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.826 -3.300 1.434 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.667 -4.489 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.505 -6.342 1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.824 -6.379 0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.118 -5.785 2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.512 -4.195 2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.072 -3.553 3.019 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.918 -2.664 1.837 1.00 0.00 H new ATOM 158 N GLU A 9 1.937 -0.560 0.717 1.00 0.00 N ATOM 159 CA GLU A 9 1.873 0.692 1.457 1.00 0.00 C ATOM 160 C GLU A 9 1.183 1.764 0.620 1.00 0.00 C ATOM 161 O GLU A 9 0.553 2.675 1.156 1.00 0.00 O ATOM 162 CB GLU A 9 3.276 1.149 1.883 1.00 0.00 C ATOM 163 CG GLU A 9 4.087 1.811 0.776 1.00 0.00 C ATOM 164 CD GLU A 9 4.435 3.254 1.089 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.449 3.483 1.782 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.693 4.154 0.643 1.00 0.00 O ATOM 0 H GLU A 9 2.880 -0.865 0.475 1.00 0.00 H new ATOM 0 HA GLU A 9 1.287 0.529 2.362 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.180 1.848 2.714 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.828 0.286 2.255 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.006 1.246 0.617 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.523 1.771 -0.156 1.00 0.00 H new ATOM 173 N LYS A 10 1.295 1.640 -0.702 1.00 0.00 N ATOM 174 CA LYS A 10 0.667 2.590 -1.609 1.00 0.00 C ATOM 175 C LYS A 10 -0.845 2.422 -1.578 1.00 0.00 C ATOM 176 O LYS A 10 -1.587 3.401 -1.489 1.00 0.00 O ATOM 177 CB LYS A 10 1.189 2.400 -3.034 1.00 0.00 C ATOM 178 CG LYS A 10 1.327 3.699 -3.810 1.00 0.00 C ATOM 179 CD LYS A 10 -0.025 4.213 -4.281 1.00 0.00 C ATOM 180 CE LYS A 10 -0.539 5.330 -3.387 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.367 6.668 -4.016 1.00 0.00 N ATOM 0 H LYS A 10 1.813 0.893 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 10 0.918 3.599 -1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.160 1.906 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.515 1.734 -3.573 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.804 4.451 -3.181 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.978 3.543 -4.670 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.059 4.575 -5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.744 3.394 -4.291 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.594 5.164 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.009 5.306 -2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.730 7.402 -3.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.642 6.838 -4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.893 6.700 -4.912 1.00 0.00 H new ATOM 195 N LEU A 11 -1.297 1.173 -1.634 1.00 0.00 N ATOM 196 CA LEU A 11 -2.723 0.885 -1.593 1.00 0.00 C ATOM 197 C LEU A 11 -3.292 1.284 -0.239 1.00 0.00 C ATOM 198 O LEU A 11 -4.449 1.691 -0.135 1.00 0.00 O ATOM 199 CB LEU A 11 -2.980 -0.600 -1.860 1.00 0.00 C ATOM 200 CG LEU A 11 -4.234 -0.901 -2.682 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.093 -0.347 -4.092 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.498 -2.399 -2.720 1.00 0.00 C ATOM 0 H LEU A 11 -0.699 0.350 -1.707 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.220 1.463 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.116 -1.015 -2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.058 -1.118 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.085 -0.414 -2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.994 -0.570 -4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.951 0.733 -4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.232 -0.806 -4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.394 -2.596 -3.309 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.647 -2.907 -3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.643 -2.769 -1.705 1.00 0.00 H new ATOM 214 N PHE A 12 -2.462 1.182 0.794 1.00 0.00 N ATOM 215 CA PHE A 12 -2.874 1.550 2.139 1.00 0.00 C ATOM 216 C PHE A 12 -3.080 3.058 2.226 1.00 0.00 C ATOM 217 O PHE A 12 -3.915 3.538 2.992 1.00 0.00 O ATOM 218 CB PHE A 12 -1.828 1.098 3.162 1.00 0.00 C ATOM 219 CG PHE A 12 -2.383 0.198 4.229 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.927 0.729 5.387 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.359 -1.179 4.073 1.00 0.00 C ATOM 222 CE1 PHE A 12 -3.438 -0.096 6.371 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.868 -2.009 5.053 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.409 -1.467 6.204 1.00 0.00 C ATOM 0 H PHE A 12 -1.501 0.847 0.723 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.816 1.050 2.365 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.023 0.578 2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.388 1.977 3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.952 1.800 5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.938 -1.608 3.176 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.859 0.331 7.269 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.843 -3.081 4.920 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.808 -2.114 6.971 1.00 0.00 H new ATOM 234 N SER A 13 -2.319 3.799 1.423 1.00 0.00 N ATOM 235 CA SER A 13 -2.427 5.251 1.402 1.00 0.00 C ATOM 236 C SER A 13 -3.783 5.673 0.850 1.00 0.00 C ATOM 237 O SER A 13 -4.364 6.663 1.294 1.00 0.00 O ATOM 238 CB SER A 13 -1.304 5.858 0.558 1.00 0.00 C ATOM 239 OG SER A 13 -0.189 6.199 1.363 1.00 0.00 O ATOM 0 H SER A 13 -1.624 3.417 0.782 1.00 0.00 H new ATOM 0 HA SER A 13 -2.334 5.619 2.424 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.998 5.148 -0.211 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.671 6.746 0.044 1.00 0.00 H new ATOM 0 HG SER A 13 0.515 6.583 0.800 1.00 0.00 H new ATOM 245 N LYS A 14 -4.287 4.910 -0.116 1.00 0.00 N ATOM 246 CA LYS A 14 -5.581 5.204 -0.717 1.00 0.00 C ATOM 247 C LYS A 14 -6.695 5.010 0.304 1.00 0.00 C ATOM 248 O LYS A 14 -7.693 5.729 0.294 1.00 0.00 O ATOM 249 CB LYS A 14 -5.821 4.312 -1.936 1.00 0.00 C ATOM 250 CG LYS A 14 -5.000 4.710 -3.152 1.00 0.00 C ATOM 251 CD LYS A 14 -5.368 3.880 -4.370 1.00 0.00 C ATOM 252 CE LYS A 14 -4.252 3.880 -5.402 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.091 5.213 -6.046 1.00 0.00 N ATOM 0 H LYS A 14 -3.820 4.087 -0.497 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.581 6.244 -1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.588 3.280 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.879 4.343 -2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.159 5.766 -3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.940 4.585 -2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.581 2.856 -4.063 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.280 4.275 -4.819 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.316 3.592 -4.924 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.463 3.131 -6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.320 5.171 -6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.976 5.477 -6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.864 5.924 -5.321 1.00 0.00 H new ATOM 267 N ILE A 15 -6.509 4.040 1.193 1.00 0.00 N ATOM 268 CA ILE A 15 -7.491 3.762 2.231 1.00 0.00 C ATOM 269 C ILE A 15 -7.541 4.906 3.235 1.00 0.00 C ATOM 270 O ILE A 15 -8.589 5.197 3.811 1.00 0.00 O ATOM 271 CB ILE A 15 -7.176 2.448 2.973 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.966 1.310 1.973 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.294 2.106 3.947 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.564 0.003 2.621 1.00 0.00 C ATOM 0 H ILE A 15 -5.688 3.435 1.214 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.460 3.659 1.742 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.256 2.582 3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.886 1.159 1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.198 1.603 1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.056 1.176 4.462 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.399 2.909 4.677 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.230 1.988 3.400 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.432 -0.759 1.853 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.628 0.138 3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.342 -0.313 3.316 1.00 0.00 H new ATOM 286 N GLN A 16 -6.399 5.559 3.431 1.00 0.00 N ATOM 287 CA GLN A 16 -6.311 6.680 4.356 1.00 0.00 C ATOM 288 C GLN A 16 -7.066 7.883 3.803 1.00 0.00 C ATOM 289 O GLN A 16 -7.613 8.687 4.559 1.00 0.00 O ATOM 290 CB GLN A 16 -4.849 7.049 4.610 1.00 0.00 C ATOM 291 CG GLN A 16 -4.614 7.715 5.956 1.00 0.00 C ATOM 292 CD GLN A 16 -4.151 9.154 5.825 1.00 0.00 C ATOM 293 OE1 GLN A 16 -4.820 9.979 5.203 1.00 0.00 O ATOM 294 NE2 GLN A 16 -3.000 9.461 6.412 1.00 0.00 N ATOM 0 H GLN A 16 -5.523 5.330 2.961 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.766 6.384 5.301 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.240 6.147 4.549 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.509 7.718 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.536 7.686 6.537 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.868 7.147 6.512 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.478 8.745 6.917 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.638 10.413 6.357 1.00 0.00 H new ATOM 303 N ASN A 17 -7.096 7.998 2.478 1.00 0.00 N ATOM 304 CA ASN A 17 -7.790 9.099 1.823 1.00 0.00 C ATOM 305 C ASN A 17 -9.301 8.907 1.906 1.00 0.00 C ATOM 306 O ASN A 17 -10.058 9.876 1.952 1.00 0.00 O ATOM 307 CB ASN A 17 -7.357 9.207 0.360 1.00 0.00 C ATOM 308 CG ASN A 17 -5.929 9.694 0.213 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.502 10.620 0.904 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.182 9.072 -0.691 1.00 0.00 N ATOM 0 H ASN A 17 -6.648 7.342 1.839 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.527 10.023 2.338 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.456 8.233 -0.118 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.026 9.889 -0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.213 9.357 -0.835 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.577 8.310 -1.242 1.00 0.00 H new ATOM 317 N TRP A 18 -9.732 7.649 1.926 1.00 0.00 N ATOM 318 CA TRP A 18 -11.152 7.330 2.005 1.00 0.00 C ATOM 319 C TRP A 18 -11.628 7.327 3.455 1.00 0.00 C ATOM 320 O TRP A 18 -12.782 7.649 3.741 1.00 0.00 O ATOM 321 CB TRP A 18 -11.426 5.969 1.360 1.00 0.00 C ATOM 322 CG TRP A 18 -12.141 6.066 0.048 1.00 0.00 C ATOM 323 CD1 TRP A 18 -11.993 7.042 -0.896 1.00 0.00 C ATOM 324 CD2 TRP A 18 -13.117 5.154 -0.467 1.00 0.00 C ATOM 325 NE1 TRP A 18 -12.818 6.792 -1.966 1.00 0.00 N ATOM 326 CE2 TRP A 18 -13.518 5.639 -1.726 1.00 0.00 C ATOM 327 CE3 TRP A 18 -13.691 3.974 0.015 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -14.466 4.984 -2.509 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -14.632 3.325 -0.763 1.00 0.00 C ATOM 330 CH2 TRP A 18 -15.011 3.831 -2.013 1.00 0.00 C ATOM 0 H TRP A 18 -9.118 6.835 1.889 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.704 8.098 1.463 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.480 5.448 1.212 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.020 5.363 2.045 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -11.325 7.887 -0.813 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -12.896 7.370 -2.802 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -13.405 3.577 0.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -14.760 5.372 -3.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -15.082 2.413 -0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -15.748 3.300 -2.597 1.00 0.00 H new ATOM 341 N LYS A 19 -10.732 6.963 4.367 1.00 0.00 N ATOM 342 CA LYS A 19 -11.061 6.919 5.787 1.00 0.00 C ATOM 343 C LYS A 19 -11.294 8.324 6.334 1.00 0.00 C ATOM 344 O LYS A 19 -10.414 9.183 6.266 1.00 0.00 O ATOM 345 CB LYS A 19 -9.942 6.230 6.570 1.00 0.00 C ATOM 346 CG LYS A 19 -10.253 4.787 6.932 1.00 0.00 C ATOM 347 CD LYS A 19 -8.983 3.993 7.197 1.00 0.00 C ATOM 348 CE LYS A 19 -8.660 3.934 8.682 1.00 0.00 C ATOM 349 NZ LYS A 19 -8.834 2.562 9.234 1.00 0.00 N ATOM 0 H LYS A 19 -9.773 6.694 4.148 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.981 6.346 5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.026 6.259 5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.750 6.792 7.484 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.890 4.762 7.816 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.813 4.320 6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.098 2.981 6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.150 4.448 6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.633 4.263 8.844 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.305 4.627 9.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.604 2.564 10.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.820 2.258 9.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.200 1.905 8.737 1.00 0.00 H new HETATM 363 N NH2 A 20 -12.484 8.556 6.875 1.00 0.00 N TER 366 NH2 A 20