USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 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+ -115:sc= 0.116 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.0241 (180deg=-0.192) USER MOD Single : A 14 ASN : amide:sc= -0.0336 K(o=-0.034,f=-1.6!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 77:sc= 0.0831 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.209 -8.371 8.840 1.00 0.00 N ATOM 2 CA ALA A 1 -10.217 -7.823 7.895 1.00 0.00 C ATOM 3 C ALA A 1 -9.664 -7.772 6.475 1.00 0.00 C ATOM 4 O ALA A 1 -8.488 -8.050 6.245 1.00 0.00 O ATOM 5 CB ALA A 1 -10.656 -6.436 8.340 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.549 -9.276 9.224 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.310 -8.523 8.339 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.061 -7.698 9.619 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.082 -8.486 7.899 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.394 -6.046 7.639 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.096 -6.496 9.335 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.792 -5.771 8.364 1.00 0.00 H new ATOM 13 N ARG A 2 -10.522 -7.414 5.524 1.00 0.00 N ATOM 14 CA ARG A 2 -10.119 -7.327 4.125 1.00 0.00 C ATOM 15 C ARG A 2 -9.732 -5.898 3.760 1.00 0.00 C ATOM 16 O ARG A 2 -8.841 -5.675 2.940 1.00 0.00 O ATOM 17 CB ARG A 2 -11.251 -7.812 3.217 1.00 0.00 C ATOM 18 CG ARG A 2 -10.788 -8.751 2.115 1.00 0.00 C ATOM 19 CD ARG A 2 -10.007 -8.011 1.040 1.00 0.00 C ATOM 20 NE ARG A 2 -8.765 -8.699 0.694 1.00 0.00 N ATOM 21 CZ ARG A 2 -7.749 -8.121 0.058 1.00 0.00 C ATOM 22 NH1 ARG A 2 -7.823 -6.846 -0.305 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.656 -8.819 -0.217 1.00 0.00 N ATOM 0 H ARG A 2 -11.500 -7.180 5.697 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.249 -7.967 3.981 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -12.000 -8.320 3.824 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.739 -6.948 2.765 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.165 -9.536 2.543 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.652 -9.240 1.666 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.625 -7.909 0.148 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.779 -7.003 1.387 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.671 -9.680 0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.662 -6.304 -0.097 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.041 -6.408 -0.792 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.594 -9.799 0.059 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.877 -8.376 -0.705 1.00 0.00 H new ATOM 37 N LEU A 3 -10.406 -4.931 4.374 1.00 0.00 N ATOM 38 CA LEU A 3 -10.131 -3.522 4.114 1.00 0.00 C ATOM 39 C LEU A 3 -8.747 -3.135 4.622 1.00 0.00 C ATOM 40 O LEU A 3 -8.031 -2.369 3.978 1.00 0.00 O ATOM 41 CB LEU A 3 -11.193 -2.643 4.775 1.00 0.00 C ATOM 42 CG LEU A 3 -11.278 -1.213 4.237 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.702 -0.689 4.333 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.320 -0.304 4.993 1.00 0.00 C ATOM 0 H LEU A 3 -11.147 -5.097 5.055 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.159 -3.366 3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.165 -3.120 4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.993 -2.601 5.846 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.988 -1.222 3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.742 0.329 3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.364 -1.326 3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.022 -0.694 5.375 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.392 0.710 4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.580 -0.301 6.051 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.300 -0.669 4.871 1.00 0.00 H new ATOM 56 N ASP A 4 -8.375 -3.670 5.781 1.00 0.00 N ATOM 57 CA ASP A 4 -7.074 -3.380 6.374 1.00 0.00 C ATOM 58 C ASP A 4 -5.945 -3.753 5.418 1.00 0.00 C ATOM 59 O ASP A 4 -4.963 -3.022 5.286 1.00 0.00 O ATOM 60 CB ASP A 4 -6.914 -4.136 7.696 1.00 0.00 C ATOM 61 CG ASP A 4 -6.429 -3.239 8.819 1.00 0.00 C ATOM 62 OD1 ASP A 4 -5.217 -2.940 8.859 1.00 0.00 O ATOM 63 OD2 ASP A 4 -7.263 -2.835 9.657 1.00 0.00 O ATOM 0 H ASP A 4 -8.956 -4.306 6.328 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.020 -2.309 6.568 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.869 -4.580 7.976 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.209 -4.956 7.560 1.00 0.00 H new ATOM 68 N VAL A 5 -6.094 -4.893 4.752 1.00 0.00 N ATOM 69 CA VAL A 5 -5.091 -5.361 3.805 1.00 0.00 C ATOM 70 C VAL A 5 -5.145 -4.555 2.512 1.00 0.00 C ATOM 71 O VAL A 5 -4.115 -4.121 1.997 1.00 0.00 O ATOM 72 CB VAL A 5 -5.278 -6.855 3.478 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.135 -7.362 2.611 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.389 -7.669 4.758 1.00 0.00 C ATOM 0 H VAL A 5 -6.900 -5.510 4.851 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.118 -5.223 4.277 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.205 -6.972 2.917 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.286 -8.419 2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.108 -6.798 1.679 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.191 -7.233 3.141 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.521 -8.722 4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.480 -7.546 5.347 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.246 -7.323 5.336 1.00 0.00 H new ATOM 84 N ALA A 6 -6.353 -4.354 1.997 1.00 0.00 N ATOM 85 CA ALA A 6 -6.539 -3.592 0.769 1.00 0.00 C ATOM 86 C ALA A 6 -6.026 -2.167 0.938 1.00 0.00 C ATOM 87 O ALA A 6 -5.533 -1.555 -0.009 1.00 0.00 O ATOM 88 CB ALA A 6 -8.005 -3.586 0.366 1.00 0.00 C ATOM 0 H ALA A 6 -7.216 -4.708 2.410 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.964 -4.071 -0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.127 -3.013 -0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.342 -4.610 0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.598 -3.131 1.159 1.00 0.00 H new ATOM 94 N SER A 7 -6.142 -1.648 2.157 1.00 0.00 N ATOM 95 CA SER A 7 -5.683 -0.298 2.458 1.00 0.00 C ATOM 96 C SER A 7 -4.174 -0.280 2.661 1.00 0.00 C ATOM 97 O SER A 7 -3.492 0.654 2.239 1.00 0.00 O ATOM 98 CB SER A 7 -6.387 0.237 3.707 1.00 0.00 C ATOM 99 OG SER A 7 -6.347 1.653 3.747 1.00 0.00 O ATOM 0 H SER A 7 -6.550 -2.142 2.951 1.00 0.00 H new ATOM 0 HA SER A 7 -5.929 0.345 1.613 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.423 -0.101 3.717 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.910 -0.169 4.599 1.00 0.00 H new ATOM 0 HG SER A 7 -6.805 1.971 4.553 1.00 0.00 H new ATOM 105 N GLU A 8 -3.655 -1.322 3.303 1.00 0.00 N ATOM 106 CA GLU A 8 -2.223 -1.427 3.551 1.00 0.00 C ATOM 107 C GLU A 8 -1.463 -1.547 2.236 1.00 0.00 C ATOM 108 O GLU A 8 -0.391 -0.965 2.070 1.00 0.00 O ATOM 109 CB GLU A 8 -1.923 -2.635 4.443 1.00 0.00 C ATOM 110 CG GLU A 8 -0.442 -2.827 4.729 1.00 0.00 C ATOM 111 CD GLU A 8 -0.064 -2.430 6.143 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.733 -2.895 7.089 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.901 -1.654 6.304 1.00 0.00 O ATOM 0 H GLU A 8 -4.204 -2.104 3.660 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.896 -0.522 4.064 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.455 -2.520 5.387 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.312 -3.534 3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.177 -3.872 4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.140 -2.236 4.022 1.00 0.00 H new ATOM 120 N PHE A 9 -2.030 -2.303 1.301 1.00 0.00 N ATOM 121 CA PHE A 9 -1.413 -2.495 -0.003 1.00 0.00 C ATOM 122 C PHE A 9 -1.312 -1.171 -0.751 1.00 0.00 C ATOM 123 O PHE A 9 -0.384 -0.954 -1.531 1.00 0.00 O ATOM 124 CB PHE A 9 -2.217 -3.502 -0.828 1.00 0.00 C ATOM 125 CG PHE A 9 -1.791 -4.927 -0.618 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.596 -5.424 0.661 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.585 -5.769 -1.699 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.205 -6.735 0.856 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.194 -7.081 -1.510 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.003 -7.564 -0.230 1.00 0.00 C ATOM 0 H PHE A 9 -2.917 -2.792 1.424 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.407 -2.885 0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.273 -3.406 -0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.119 -3.254 -1.885 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.751 -4.780 1.514 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.732 -5.395 -2.702 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.057 -7.111 1.858 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.038 -7.727 -2.361 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.696 -8.588 -0.079 1.00 0.00 H new ATOM 140 N ARG A 10 -2.271 -0.284 -0.502 1.00 0.00 N ATOM 141 CA ARG A 10 -2.288 1.023 -1.146 1.00 0.00 C ATOM 142 C ARG A 10 -1.203 1.920 -0.561 1.00 0.00 C ATOM 143 O ARG A 10 -0.608 2.734 -1.266 1.00 0.00 O ATOM 144 CB ARG A 10 -3.660 1.681 -0.982 1.00 0.00 C ATOM 145 CG ARG A 10 -4.183 2.325 -2.255 1.00 0.00 C ATOM 146 CD ARG A 10 -4.884 3.643 -1.967 1.00 0.00 C ATOM 147 NE ARG A 10 -5.965 3.487 -0.997 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.171 3.014 -1.301 1.00 0.00 C ATOM 149 NH1 ARG A 10 -7.453 2.647 -2.545 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.098 2.906 -0.360 1.00 0.00 N ATOM 0 H ARG A 10 -3.046 -0.448 0.141 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.091 0.885 -2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.375 0.931 -0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.599 2.438 -0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.356 2.495 -2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.876 1.644 -2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.159 4.364 -1.589 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.285 4.051 -2.895 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.785 3.756 -0.030 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.744 2.727 -3.274 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.379 2.285 -2.772 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.887 3.186 0.598 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.022 2.543 -0.594 1.00 0.00 H new ATOM 164 N LYS A 11 -0.948 1.758 0.733 1.00 0.00 N ATOM 165 CA LYS A 11 0.070 2.545 1.416 1.00 0.00 C ATOM 166 C LYS A 11 1.465 2.111 0.981 1.00 0.00 C ATOM 167 O LYS A 11 2.391 2.920 0.926 1.00 0.00 O ATOM 168 CB LYS A 11 -0.074 2.400 2.932 1.00 0.00 C ATOM 169 CG LYS A 11 -1.409 2.894 3.467 1.00 0.00 C ATOM 170 CD LYS A 11 -1.633 4.362 3.138 1.00 0.00 C ATOM 171 CE LYS A 11 -2.978 4.848 3.649 1.00 0.00 C ATOM 172 NZ LYS A 11 -4.028 4.788 2.594 1.00 0.00 N ATOM 0 H LYS A 11 -1.433 1.088 1.330 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.069 3.592 1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.050 1.351 3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.730 2.952 3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.216 2.297 3.041 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.444 2.753 4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.837 4.961 3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.579 4.507 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.284 4.240 4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.881 5.873 4.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.931 5.128 2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.749 5.388 1.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.139 3.806 2.270 1.00 0.00 H new ATOM 186 N LYS A 12 1.606 0.826 0.670 1.00 0.00 N ATOM 187 CA LYS A 12 2.885 0.280 0.233 1.00 0.00 C ATOM 188 C LYS A 12 3.199 0.716 -1.194 1.00 0.00 C ATOM 189 O LYS A 12 4.362 0.875 -1.565 1.00 0.00 O ATOM 190 CB LYS A 12 2.867 -1.248 0.320 1.00 0.00 C ATOM 191 CG LYS A 12 2.639 -1.774 1.728 1.00 0.00 C ATOM 192 CD LYS A 12 3.882 -1.622 2.587 1.00 0.00 C ATOM 193 CE LYS A 12 3.904 -2.635 3.721 1.00 0.00 C ATOM 194 NZ LYS A 12 4.172 -4.014 3.228 1.00 0.00 N ATOM 0 H LYS A 12 0.849 0.144 0.713 1.00 0.00 H new ATOM 0 HA LYS A 12 3.663 0.665 0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.084 -1.632 -0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.814 -1.636 -0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.810 -1.237 2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.353 -2.825 1.683 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.771 -1.748 1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.920 -0.613 2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.669 -2.353 4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.948 -2.616 4.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.495 -4.608 4.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.300 -4.415 2.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.908 -3.983 2.494 1.00 0.00 H new ATOM 208 N TRP A 13 2.152 0.906 -1.991 1.00 0.00 N ATOM 209 CA TRP A 13 2.312 1.326 -3.378 1.00 0.00 C ATOM 210 C TRP A 13 2.543 2.829 -3.466 1.00 0.00 C ATOM 211 O TRP A 13 3.305 3.302 -4.310 1.00 0.00 O ATOM 212 CB TRP A 13 1.077 0.937 -4.194 1.00 0.00 C ATOM 213 CG TRP A 13 1.239 1.171 -5.665 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.034 2.342 -6.336 1.00 0.00 C ATOM 215 CD2 TRP A 13 1.638 0.210 -6.648 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.283 2.168 -7.676 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.654 0.867 -7.893 1.00 0.00 C ATOM 218 CE3 TRP A 13 1.984 -1.144 -6.596 1.00 0.00 C ATOM 219 CZ2 TRP A 13 2.003 0.217 -9.074 1.00 0.00 C ATOM 220 CZ3 TRP A 13 2.329 -1.788 -7.770 1.00 0.00 C ATOM 221 CH2 TRP A 13 2.337 -1.107 -8.994 1.00 0.00 C ATOM 0 H TRP A 13 1.183 0.776 -1.699 1.00 0.00 H new ATOM 0 HA TRP A 13 3.185 0.819 -3.789 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.855 -0.116 -4.023 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.219 1.506 -3.835 1.00 0.00 H new ATOM 0 HD1 TRP A 13 0.722 3.270 -5.880 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.204 2.890 -8.392 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.982 -1.677 -5.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 2.010 0.739 -10.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.597 -2.834 -7.743 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.613 -1.638 -9.893 1.00 0.00 H new ATOM 232 N ASN A 14 1.883 3.577 -2.588 1.00 0.00 N ATOM 233 CA ASN A 14 2.017 5.029 -2.566 1.00 0.00 C ATOM 234 C ASN A 14 3.465 5.434 -2.304 1.00 0.00 C ATOM 235 O ASN A 14 4.004 6.313 -2.975 1.00 0.00 O ATOM 236 CB ASN A 14 1.105 5.630 -1.496 1.00 0.00 C ATOM 237 CG ASN A 14 -0.329 5.762 -1.967 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.652 5.437 -3.110 1.00 0.00 O ATOM 239 ND2 ASN A 14 -1.200 6.239 -1.085 1.00 0.00 N ATOM 0 H ASN A 14 1.250 3.201 -1.882 1.00 0.00 H new ATOM 0 HA ASN A 14 1.720 5.413 -3.542 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.135 5.005 -0.604 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.483 6.612 -1.210 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.180 6.348 -1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.888 6.496 -0.148 1.00 0.00 H new ATOM 246 N LYS A 15 4.088 4.785 -1.327 1.00 0.00 N ATOM 247 CA LYS A 15 5.474 5.076 -0.977 1.00 0.00 C ATOM 248 C LYS A 15 6.395 4.845 -2.170 1.00 0.00 C ATOM 249 O LYS A 15 7.393 5.546 -2.341 1.00 0.00 O ATOM 250 CB LYS A 15 5.918 4.206 0.200 1.00 0.00 C ATOM 251 CG LYS A 15 7.074 4.798 0.992 1.00 0.00 C ATOM 252 CD LYS A 15 6.624 5.983 1.831 1.00 0.00 C ATOM 253 CE LYS A 15 7.774 6.939 2.105 1.00 0.00 C ATOM 254 NZ LYS A 15 8.513 6.576 3.346 1.00 0.00 N ATOM 0 H LYS A 15 3.655 4.054 -0.763 1.00 0.00 H new ATOM 0 HA LYS A 15 5.538 6.125 -0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.071 4.054 0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.209 3.225 -0.174 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.502 4.033 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.862 5.113 0.308 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.824 6.513 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.213 5.627 2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.461 6.933 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.388 7.954 2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.289 7.251 3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.864 6.606 4.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.903 5.617 3.250 1.00 0.00 H new ATOM 268 N TRP A 16 6.052 3.860 -2.995 1.00 0.00 N ATOM 269 CA TRP A 16 6.848 3.541 -4.174 1.00 0.00 C ATOM 270 C TRP A 16 6.826 4.693 -5.170 1.00 0.00 C ATOM 271 O TRP A 16 7.832 4.989 -5.816 1.00 0.00 O ATOM 272 CB TRP A 16 6.328 2.264 -4.837 1.00 0.00 C ATOM 273 CG TRP A 16 7.100 1.038 -4.454 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.717 0.798 -3.259 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.338 -0.115 -5.268 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.326 -0.434 -3.282 1.00 0.00 N ATOM 277 CE2 TRP A 16 8.107 -1.014 -4.505 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.977 -0.475 -6.570 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.518 -2.249 -5.000 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.386 -1.701 -7.059 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.149 -2.576 -6.276 1.00 0.00 C ATOM 0 H TRP A 16 5.229 3.270 -2.868 1.00 0.00 H new ATOM 0 HA TRP A 16 7.878 3.380 -3.855 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.281 2.124 -4.568 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.365 2.384 -5.920 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.725 1.477 -2.419 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.855 -0.849 -2.515 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.389 0.193 -7.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.107 -2.925 -4.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.112 -1.990 -8.063 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.452 -3.527 -6.687 1.00 0.00 H new ATOM 292 N ALA A 17 5.673 5.344 -5.290 1.00 0.00 N ATOM 293 CA ALA A 17 5.521 6.466 -6.207 1.00 0.00 C ATOM 294 C ALA A 17 6.380 7.646 -5.771 1.00 0.00 C ATOM 295 O ALA A 17 6.885 8.401 -6.602 1.00 0.00 O ATOM 296 CB ALA A 17 4.059 6.878 -6.299 1.00 0.00 C ATOM 0 H ALA A 17 4.831 5.113 -4.763 1.00 0.00 H new ATOM 0 HA ALA A 17 5.858 6.148 -7.194 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.960 7.717 -6.987 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.467 6.038 -6.663 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.702 7.174 -5.313 1.00 0.00 H new ATOM 302 N LEU A 18 6.550 7.794 -4.462 1.00 0.00 N ATOM 303 CA LEU A 18 7.359 8.878 -3.915 1.00 0.00 C ATOM 304 C LEU A 18 8.836 8.593 -4.140 1.00 0.00 C ATOM 305 O LEU A 18 9.599 9.473 -4.540 1.00 0.00 O ATOM 306 CB LEU A 18 7.088 9.060 -2.416 1.00 0.00 C ATOM 307 CG LEU A 18 5.704 8.618 -1.936 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.524 8.941 -0.462 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.611 9.276 -2.766 1.00 0.00 C ATOM 0 H LEU A 18 6.139 7.178 -3.760 1.00 0.00 H new ATOM 0 HA LEU A 18 7.087 9.799 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.841 8.503 -1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.220 10.113 -2.166 1.00 0.00 H new ATOM 0 HG LEU A 18 5.625 7.538 -2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.534 8.620 -0.137 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.284 8.420 0.120 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.625 10.016 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.635 8.948 -2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.686 10.359 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.728 8.992 -3.812 1.00 0.00 H new ATOM 321 N SER A 19 9.230 7.352 -3.885 1.00 0.00 N ATOM 322 CA SER A 19 10.616 6.936 -4.061 1.00 0.00 C ATOM 323 C SER A 19 10.945 6.754 -5.540 1.00 0.00 C ATOM 324 O SER A 19 12.099 6.887 -5.949 1.00 0.00 O ATOM 325 CB SER A 19 10.880 5.632 -3.305 1.00 0.00 C ATOM 326 OG SER A 19 10.546 5.762 -1.933 1.00 0.00 O ATOM 0 H SER A 19 8.608 6.614 -3.555 1.00 0.00 H new ATOM 0 HA SER A 19 11.258 7.719 -3.657 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.297 4.826 -3.750 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.930 5.357 -3.403 1.00 0.00 H new ATOM 0 HG SER A 19 9.572 5.722 -1.828 1.00 0.00 H new ATOM 332 N ARG A 20 9.925 6.451 -6.340 1.00 0.00 N ATOM 333 CA ARG A 20 10.113 6.254 -7.773 1.00 0.00 C ATOM 334 C ARG A 20 9.956 7.570 -8.528 1.00 0.00 C ATOM 335 O ARG A 20 9.165 7.674 -9.466 1.00 0.00 O ATOM 336 CB ARG A 20 9.113 5.224 -8.302 1.00 0.00 C ATOM 337 CG ARG A 20 9.340 4.847 -9.757 1.00 0.00 C ATOM 338 CD ARG A 20 8.109 5.118 -10.607 1.00 0.00 C ATOM 339 NE ARG A 20 6.892 4.596 -9.989 1.00 0.00 N ATOM 340 CZ ARG A 20 5.694 4.625 -10.570 1.00 0.00 C ATOM 341 NH1 ARG A 20 5.548 5.151 -11.780 1.00 0.00 N ATOM 342 NH2 ARG A 20 4.639 4.127 -9.939 1.00 0.00 N ATOM 0 H ARG A 20 8.963 6.337 -6.020 1.00 0.00 H new ATOM 0 HA ARG A 20 11.125 5.883 -7.935 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.172 4.325 -7.689 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.103 5.620 -8.191 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.186 5.411 -10.151 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.602 3.791 -9.823 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.005 6.192 -10.762 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.240 4.665 -11.590 1.00 0.00 H new ATOM 0 HE ARG A 20 6.964 4.185 -9.058 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.356 5.536 -12.270 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.628 5.170 -12.220 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.745 3.722 -9.009 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.721 4.149 -10.384 1.00 0.00 H new HETATM 356 N NH2 A 21 10.715 8.579 -8.115 1.00 0.00 N TER 359 NH2 A 21