USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 159:sc= -0.185 (180deg=-0.939) 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 66:sc= 0.957 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0826 X(o=-0.083,f=-0.01) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0.0038) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.943 8.551 10.339 1.00 0.00 N ATOM 2 CA ALA A 1 -10.232 7.924 9.947 1.00 0.00 C ATOM 3 C ALA A 1 -10.067 7.071 8.694 1.00 0.00 C ATOM 4 O ALA A 1 -10.203 5.849 8.742 1.00 0.00 O ATOM 5 CB ALA A 1 -11.291 8.993 9.721 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.083 9.126 11.194 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.240 7.809 10.532 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.603 9.158 9.566 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.554 7.274 10.760 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.230 8.520 9.434 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.436 9.561 10.640 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.966 9.665 8.927 1.00 0.00 H new ATOM 13 N LYS A 2 -9.772 7.723 7.575 1.00 0.00 N ATOM 14 CA LYS A 2 -9.587 7.023 6.309 1.00 0.00 C ATOM 15 C LYS A 2 -8.108 6.749 6.050 1.00 0.00 C ATOM 16 O LYS A 2 -7.581 7.072 4.985 1.00 0.00 O ATOM 17 CB LYS A 2 -10.180 7.842 5.159 1.00 0.00 C ATOM 18 CG LYS A 2 -10.942 7.004 4.146 1.00 0.00 C ATOM 19 CD LYS A 2 -10.037 6.529 3.022 1.00 0.00 C ATOM 20 CE LYS A 2 -9.995 7.530 1.879 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.970 8.587 2.104 1.00 0.00 N ATOM 0 H LYS A 2 -9.656 8.735 7.519 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.108 6.067 6.369 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.849 8.598 5.570 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.376 8.372 4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.386 6.143 4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.762 7.590 3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.029 6.372 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.390 5.567 2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.779 7.008 0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.975 7.993 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.717 9.024 1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.354 9.313 2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.122 8.163 2.532 1.00 0.00 H new ATOM 35 N LYS A 3 -7.443 6.150 7.033 1.00 0.00 N ATOM 36 CA LYS A 3 -6.024 5.832 6.915 1.00 0.00 C ATOM 37 C LYS A 3 -5.816 4.414 6.408 1.00 0.00 C ATOM 38 O LYS A 3 -4.717 3.870 6.514 1.00 0.00 O ATOM 39 CB LYS A 3 -5.319 6.019 8.260 1.00 0.00 C ATOM 40 CG LYS A 3 -3.927 6.621 8.138 1.00 0.00 C ATOM 41 CD LYS A 3 -2.849 5.624 8.534 1.00 0.00 C ATOM 42 CE LYS A 3 -2.347 5.877 9.946 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.926 5.465 10.113 1.00 0.00 N ATOM 0 H LYS A 3 -7.864 5.875 7.920 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.589 6.519 6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.929 6.661 8.895 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.246 5.053 8.760 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.761 6.949 7.112 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.856 7.505 8.771 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.245 4.611 8.464 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.016 5.690 7.834 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.448 6.936 10.183 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.969 5.331 10.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.622 5.654 11.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.833 4.449 9.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.329 6.004 9.454 1.00 0.00 H new ATOM 57 N VAL A 4 -6.851 3.829 5.802 1.00 0.00 N ATOM 58 CA VAL A 4 -6.719 2.495 5.230 1.00 0.00 C ATOM 59 C VAL A 4 -5.560 2.505 4.244 1.00 0.00 C ATOM 60 O VAL A 4 -4.981 1.470 3.913 1.00 0.00 O ATOM 61 CB VAL A 4 -8.004 2.043 4.512 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.871 0.606 4.031 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.209 2.197 5.427 1.00 0.00 C ATOM 0 H VAL A 4 -7.773 4.252 5.697 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.536 1.790 6.040 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.154 2.680 3.641 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.789 0.305 3.526 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.034 0.531 3.337 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.695 -0.049 4.885 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.108 1.873 4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.069 1.586 6.319 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.315 3.243 5.716 1.00 0.00 H new ATOM 73 N PHE A 5 -5.219 3.718 3.813 1.00 0.00 N ATOM 74 CA PHE A 5 -4.120 3.965 2.899 1.00 0.00 C ATOM 75 C PHE A 5 -2.911 3.120 3.260 1.00 0.00 C ATOM 76 O PHE A 5 -2.141 2.707 2.395 1.00 0.00 O ATOM 77 CB PHE A 5 -3.756 5.447 2.966 1.00 0.00 C ATOM 78 CG PHE A 5 -2.901 5.916 1.824 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.417 5.993 0.540 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.580 6.277 2.034 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.632 6.424 -0.513 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.789 6.708 0.985 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.317 6.781 -0.290 1.00 0.00 C ATOM 0 H PHE A 5 -5.710 4.566 4.097 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.427 3.695 1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.673 6.036 2.986 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.233 5.640 3.902 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.444 5.713 0.360 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.163 6.221 3.029 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.047 6.481 -1.509 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.239 6.987 1.162 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.702 7.117 -1.111 1.00 0.00 H new ATOM 93 N LYS A 6 -2.764 2.867 4.548 1.00 0.00 N ATOM 94 CA LYS A 6 -1.659 2.064 5.052 1.00 0.00 C ATOM 95 C LYS A 6 -1.702 0.672 4.442 1.00 0.00 C ATOM 96 O LYS A 6 -0.694 0.171 3.942 1.00 0.00 O ATOM 97 CB LYS A 6 -1.713 1.974 6.578 1.00 0.00 C ATOM 98 CG LYS A 6 -0.456 1.385 7.198 1.00 0.00 C ATOM 99 CD LYS A 6 -0.314 1.787 8.658 1.00 0.00 C ATOM 100 CE LYS A 6 0.140 0.617 9.517 1.00 0.00 C ATOM 101 NZ LYS A 6 1.552 0.237 9.236 1.00 0.00 N ATOM 0 H LYS A 6 -3.399 3.207 5.270 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.723 2.545 4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.877 2.971 6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.570 1.366 6.868 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.485 0.298 7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.418 1.721 6.640 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.404 2.603 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.268 2.162 9.028 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.037 0.878 10.570 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.509 -0.240 9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.823 -0.564 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.646 -0.037 8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.175 1.046 9.433 1.00 0.00 H new ATOM 115 N ARG A 7 -2.880 0.056 4.465 1.00 0.00 N ATOM 116 CA ARG A 7 -3.045 -1.269 3.888 1.00 0.00 C ATOM 117 C ARG A 7 -2.739 -1.215 2.399 1.00 0.00 C ATOM 118 O ARG A 7 -2.061 -2.089 1.858 1.00 0.00 O ATOM 119 CB ARG A 7 -4.466 -1.786 4.115 1.00 0.00 C ATOM 120 CG ARG A 7 -4.538 -2.973 5.062 1.00 0.00 C ATOM 121 CD ARG A 7 -4.527 -2.528 6.515 1.00 0.00 C ATOM 122 NE ARG A 7 -3.720 -3.413 7.353 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.822 -3.476 8.678 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.693 -2.708 9.321 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.052 -4.309 9.364 1.00 0.00 N ATOM 0 H ARG A 7 -3.727 0.451 4.874 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.352 -1.954 4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.079 -0.977 4.513 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.898 -2.071 3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.444 -3.545 4.862 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.695 -3.638 4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.137 -1.512 6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.549 -2.502 6.894 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.038 -4.018 6.895 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.289 -2.065 8.799 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.767 -2.761 10.337 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.381 -4.902 8.876 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.131 -4.357 10.380 1.00 0.00 H new ATOM 139 N LEU A 8 -3.226 -0.165 1.747 1.00 0.00 N ATOM 140 CA LEU A 8 -2.987 0.024 0.326 1.00 0.00 C ATOM 141 C LEU A 8 -1.501 0.234 0.086 1.00 0.00 C ATOM 142 O LEU A 8 -0.923 -0.338 -0.838 1.00 0.00 O ATOM 143 CB LEU A 8 -3.784 1.218 -0.201 1.00 0.00 C ATOM 144 CG LEU A 8 -5.155 0.874 -0.785 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.140 2.007 -0.540 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.041 0.578 -2.273 1.00 0.00 C ATOM 0 H LEU A 8 -3.788 0.567 2.182 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.317 -0.866 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.921 1.931 0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.194 1.719 -0.969 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.528 -0.019 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.110 1.744 -0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.244 2.173 0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.773 2.917 -1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.026 0.335 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.646 1.453 -2.789 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.369 -0.267 -2.426 1.00 0.00 H new ATOM 158 N GLU A 9 -0.881 1.044 0.941 1.00 0.00 N ATOM 159 CA GLU A 9 0.545 1.306 0.832 1.00 0.00 C ATOM 160 C GLU A 9 1.328 0.017 1.044 1.00 0.00 C ATOM 161 O GLU A 9 2.423 -0.152 0.507 1.00 0.00 O ATOM 162 CB GLU A 9 0.976 2.363 1.852 1.00 0.00 C ATOM 163 CG GLU A 9 1.882 3.436 1.271 1.00 0.00 C ATOM 164 CD GLU A 9 2.480 4.333 2.336 1.00 0.00 C ATOM 165 OE1 GLU A 9 1.897 4.417 3.438 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.532 4.951 2.070 1.00 0.00 O ATOM 0 H GLU A 9 -1.344 1.526 1.712 1.00 0.00 H new ATOM 0 HA GLU A 9 0.755 1.687 -0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.087 2.837 2.269 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.492 1.871 2.676 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.686 2.962 0.707 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.314 4.044 0.566 1.00 0.00 H new ATOM 173 N LYS A 10 0.752 -0.899 1.822 1.00 0.00 N ATOM 174 CA LYS A 10 1.392 -2.179 2.091 1.00 0.00 C ATOM 175 C LYS A 10 1.391 -3.042 0.836 1.00 0.00 C ATOM 176 O LYS A 10 2.397 -3.666 0.496 1.00 0.00 O ATOM 177 CB LYS A 10 0.672 -2.906 3.229 1.00 0.00 C ATOM 178 CG LYS A 10 1.577 -3.827 4.031 1.00 0.00 C ATOM 179 CD LYS A 10 1.403 -5.279 3.618 1.00 0.00 C ATOM 180 CE LYS A 10 0.350 -5.977 4.464 1.00 0.00 C ATOM 181 NZ LYS A 10 0.012 -7.325 3.931 1.00 0.00 N ATOM 0 H LYS A 10 -0.154 -0.776 2.274 1.00 0.00 H new ATOM 0 HA LYS A 10 2.424 -1.995 2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.232 -2.168 3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.150 -3.489 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.616 -3.530 3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.356 -3.721 5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.118 -5.328 2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.354 -5.802 3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.712 -6.072 5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.551 -5.365 4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.709 -7.767 4.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.357 -7.233 2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.866 -7.918 3.921 1.00 0.00 H new ATOM 195 N SER A 11 0.254 -3.066 0.147 1.00 0.00 N ATOM 196 CA SER A 11 0.117 -3.844 -1.077 1.00 0.00 C ATOM 197 C SER A 11 0.935 -3.226 -2.207 1.00 0.00 C ATOM 198 O SER A 11 1.405 -3.929 -3.102 1.00 0.00 O ATOM 199 CB SER A 11 -1.354 -3.935 -1.487 1.00 0.00 C ATOM 200 OG SER A 11 -1.670 -5.227 -1.976 1.00 0.00 O ATOM 0 H SER A 11 -0.586 -2.554 0.417 1.00 0.00 H new ATOM 0 HA SER A 11 0.495 -4.848 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.988 -3.702 -0.631 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.567 -3.191 -2.254 1.00 0.00 H new ATOM 0 HG SER A 11 -2.616 -5.259 -2.229 1.00 0.00 H new ATOM 206 N PHE A 12 1.099 -1.907 -2.161 1.00 0.00 N ATOM 207 CA PHE A 12 1.859 -1.196 -3.183 1.00 0.00 C ATOM 208 C PHE A 12 3.359 -1.386 -2.985 1.00 0.00 C ATOM 209 O PHE A 12 4.133 -1.329 -3.941 1.00 0.00 O ATOM 210 CB PHE A 12 1.515 0.295 -3.157 1.00 0.00 C ATOM 211 CG PHE A 12 1.978 1.039 -4.377 1.00 0.00 C ATOM 212 CD1 PHE A 12 1.324 0.885 -5.588 1.00 0.00 C ATOM 213 CD2 PHE A 12 3.067 1.893 -4.311 1.00 0.00 C ATOM 214 CE1 PHE A 12 1.747 1.568 -6.712 1.00 0.00 C ATOM 215 CE2 PHE A 12 3.495 2.580 -5.432 1.00 0.00 C ATOM 216 CZ PHE A 12 2.835 2.417 -6.634 1.00 0.00 C ATOM 0 H PHE A 12 0.716 -1.310 -1.428 1.00 0.00 H new ATOM 0 HA PHE A 12 1.587 -1.611 -4.153 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.435 0.409 -3.060 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.964 0.748 -2.273 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.473 0.223 -5.655 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.587 2.024 -3.374 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.228 1.439 -7.650 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.345 3.243 -5.368 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.168 2.952 -7.511 1.00 0.00 H new ATOM 226 N SER A 13 3.767 -1.611 -1.739 1.00 0.00 N ATOM 227 CA SER A 13 5.177 -1.808 -1.421 1.00 0.00 C ATOM 228 C SER A 13 5.757 -2.978 -2.208 1.00 0.00 C ATOM 229 O SER A 13 6.783 -2.843 -2.874 1.00 0.00 O ATOM 230 CB SER A 13 5.354 -2.047 0.079 1.00 0.00 C ATOM 231 OG SER A 13 5.159 -0.850 0.813 1.00 0.00 O ATOM 0 H SER A 13 3.142 -1.661 -0.935 1.00 0.00 H new ATOM 0 HA SER A 13 5.716 -0.904 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.645 -2.803 0.416 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.353 -2.437 0.273 1.00 0.00 H new ATOM 0 HG SER A 13 4.224 -0.567 0.735 1.00 0.00 H new ATOM 237 N LYS A 14 5.093 -4.127 -2.129 1.00 0.00 N ATOM 238 CA LYS A 14 5.547 -5.318 -2.838 1.00 0.00 C ATOM 239 C LYS A 14 5.601 -5.060 -4.341 1.00 0.00 C ATOM 240 O LYS A 14 6.441 -5.618 -5.047 1.00 0.00 O ATOM 241 CB LYS A 14 4.624 -6.501 -2.541 1.00 0.00 C ATOM 242 CG LYS A 14 3.153 -6.201 -2.777 1.00 0.00 C ATOM 243 CD LYS A 14 2.426 -7.400 -3.364 1.00 0.00 C ATOM 244 CE LYS A 14 1.028 -7.544 -2.783 1.00 0.00 C ATOM 245 NZ LYS A 14 0.179 -8.456 -3.598 1.00 0.00 N ATOM 0 H LYS A 14 4.242 -4.258 -1.583 1.00 0.00 H new ATOM 0 HA LYS A 14 6.551 -5.560 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.918 -7.346 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.762 -6.807 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.684 -5.915 -1.836 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.058 -5.351 -3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.362 -7.293 -4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.998 -8.306 -3.166 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.096 -7.925 -1.764 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.556 -6.563 -2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.766 -8.527 -3.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.093 -8.080 -4.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.616 -9.399 -3.632 1.00 0.00 H new ATOM 259 N ILE A 15 4.699 -4.209 -4.821 1.00 0.00 N ATOM 260 CA ILE A 15 4.642 -3.873 -6.237 1.00 0.00 C ATOM 261 C ILE A 15 5.766 -2.916 -6.622 1.00 0.00 C ATOM 262 O ILE A 15 6.246 -2.932 -7.755 1.00 0.00 O ATOM 263 CB ILE A 15 3.291 -3.232 -6.601 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.139 -4.076 -6.044 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.169 -3.065 -8.110 1.00 0.00 C ATOM 266 CD1 ILE A 15 1.818 -5.303 -6.873 1.00 0.00 C ATOM 0 H ILE A 15 3.997 -3.740 -4.248 1.00 0.00 H new ATOM 0 HA ILE A 15 4.759 -4.805 -6.791 1.00 0.00 H new ATOM 0 HB ILE A 15 3.238 -2.241 -6.149 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.389 -4.390 -5.031 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.247 -3.454 -5.974 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.208 -2.610 -8.349 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.973 -2.424 -8.471 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.239 -4.041 -8.591 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.993 -5.847 -6.413 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.535 -4.998 -7.880 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.695 -5.948 -6.922 1.00 0.00 H new ATOM 278 N GLN A 16 6.181 -2.081 -5.672 1.00 0.00 N ATOM 279 CA GLN A 16 7.248 -1.116 -5.915 1.00 0.00 C ATOM 280 C GLN A 16 8.517 -1.815 -6.397 1.00 0.00 C ATOM 281 O GLN A 16 9.304 -1.243 -7.152 1.00 0.00 O ATOM 282 CB GLN A 16 7.540 -0.316 -4.643 1.00 0.00 C ATOM 283 CG GLN A 16 6.978 1.097 -4.671 1.00 0.00 C ATOM 284 CD GLN A 16 8.059 2.158 -4.589 1.00 0.00 C ATOM 285 OE1 GLN A 16 7.975 3.084 -3.783 1.00 0.00 O ATOM 286 NE2 GLN A 16 9.082 2.027 -5.425 1.00 0.00 N ATOM 0 H GLN A 16 5.795 -2.054 -4.728 1.00 0.00 H new ATOM 0 HA GLN A 16 6.915 -0.433 -6.696 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.124 -0.847 -3.786 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.619 -0.266 -4.494 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.405 1.238 -5.588 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.285 1.225 -3.839 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.111 1.243 -6.077 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.839 2.710 -5.415 1.00 0.00 H new ATOM 295 N ASN A 17 8.709 -3.054 -5.956 1.00 0.00 N ATOM 296 CA ASN A 17 9.882 -3.829 -6.343 1.00 0.00 C ATOM 297 C ASN A 17 9.744 -4.351 -7.769 1.00 0.00 C ATOM 298 O ASN A 17 10.734 -4.498 -8.485 1.00 0.00 O ATOM 299 CB ASN A 17 10.087 -4.998 -5.378 1.00 0.00 C ATOM 300 CG ASN A 17 11.554 -5.285 -5.121 1.00 0.00 C ATOM 301 OD1 ASN A 17 12.281 -5.709 -6.019 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.995 -5.057 -3.890 1.00 0.00 N ATOM 0 H ASN A 17 8.068 -3.542 -5.331 1.00 0.00 H new ATOM 0 HA ASN A 17 10.751 -3.172 -6.299 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.592 -4.776 -4.433 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.611 -5.890 -5.786 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.972 -5.234 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.357 -4.705 -3.177 1.00 0.00 H new ATOM 309 N ASP A 18 8.509 -4.628 -8.175 1.00 0.00 N ATOM 310 CA ASP A 18 8.241 -5.134 -9.517 1.00 0.00 C ATOM 311 C ASP A 18 8.014 -3.987 -10.496 1.00 0.00 C ATOM 312 O ASP A 18 6.898 -3.485 -10.632 1.00 0.00 O ATOM 313 CB ASP A 18 7.021 -6.056 -9.503 1.00 0.00 C ATOM 314 CG ASP A 18 7.173 -7.230 -10.451 1.00 0.00 C ATOM 315 OD1 ASP A 18 7.598 -7.010 -11.605 1.00 0.00 O ATOM 316 OD2 ASP A 18 6.867 -8.369 -10.039 1.00 0.00 O ATOM 0 H ASP A 18 7.678 -4.511 -7.595 1.00 0.00 H new ATOM 0 HA ASP A 18 9.113 -5.701 -9.845 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.862 -6.428 -8.491 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.134 -5.485 -9.776 1.00 0.00 H new ATOM 321 N LYS A 19 9.080 -3.576 -11.176 1.00 0.00 N ATOM 322 CA LYS A 19 8.997 -2.488 -12.143 1.00 0.00 C ATOM 323 C LYS A 19 8.238 -2.926 -13.392 1.00 0.00 C ATOM 324 O LYS A 19 8.470 -4.012 -13.924 1.00 0.00 O ATOM 325 CB LYS A 19 10.400 -2.008 -12.524 1.00 0.00 C ATOM 326 CG LYS A 19 10.529 -0.495 -12.582 1.00 0.00 C ATOM 327 CD LYS A 19 9.950 0.067 -13.872 1.00 0.00 C ATOM 328 CE LYS A 19 11.046 0.491 -14.837 1.00 0.00 C ATOM 329 NZ LYS A 19 10.518 0.721 -16.210 1.00 0.00 N ATOM 0 H LYS A 19 10.011 -3.980 -11.075 1.00 0.00 H new ATOM 0 HA LYS A 19 8.453 -1.665 -11.681 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.117 -2.398 -11.802 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.667 -2.425 -13.495 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.015 -0.052 -11.729 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.579 -0.215 -12.502 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.317 -0.684 -14.345 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.314 0.922 -13.644 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.518 1.403 -14.472 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.819 -0.277 -14.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.296 1.008 -16.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.090 -0.156 -16.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.799 1.472 -16.184 1.00 0.00 H new HETATM 343 N NH2 A 20 7.328 -2.077 -13.857 1.00 0.00 N TER 346 NH2 A 20