USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 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+ -125:sc= 0.105 (180deg=0) 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+ -147:sc= -0.438 (180deg=-1.48!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -35:sc= 0.869 USER MOD Single : A 13 SER OG : rot -23:sc= 0.984 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc=-0.00735 (180deg=-0.129) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.0099) USER MOD Single : A 17 ASN : amide:sc= -0.187 K(o=-0.19,f=-1.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.214 4.222 8.250 1.00 0.00 N ATOM 2 CA ALA A 1 -10.655 5.503 8.756 1.00 0.00 C ATOM 3 C ALA A 1 -10.048 6.321 7.622 1.00 0.00 C ATOM 4 O ALA A 1 -10.201 5.983 6.448 1.00 0.00 O ATOM 5 CB ALA A 1 -9.611 5.235 9.829 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.212 4.143 8.532 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.144 4.199 7.213 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.677 3.427 8.651 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.471 6.080 9.192 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.210 6.182 10.191 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.071 4.695 10.657 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.803 4.635 9.409 1.00 0.00 H new ATOM 13 N LYS A 2 -9.359 7.400 7.980 1.00 0.00 N ATOM 14 CA LYS A 2 -8.729 8.267 6.991 1.00 0.00 C ATOM 15 C LYS A 2 -7.246 7.942 6.844 1.00 0.00 C ATOM 16 O LYS A 2 -6.442 8.809 6.503 1.00 0.00 O ATOM 17 CB LYS A 2 -8.903 9.735 7.386 1.00 0.00 C ATOM 18 CG LYS A 2 -9.042 10.672 6.197 1.00 0.00 C ATOM 19 CD LYS A 2 -10.501 10.962 5.885 1.00 0.00 C ATOM 20 CE LYS A 2 -10.702 12.408 5.461 1.00 0.00 C ATOM 21 NZ LYS A 2 -11.826 12.551 4.494 1.00 0.00 N ATOM 0 H LYS A 2 -9.223 7.695 8.947 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.216 8.094 6.032 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.786 9.830 8.018 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.047 10.046 7.985 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.521 11.606 6.406 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.563 10.228 5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.844 10.298 5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.111 10.751 6.763 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.900 13.020 6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.784 12.785 5.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.931 13.551 4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.626 11.987 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.707 12.215 4.933 1.00 0.00 H new ATOM 35 N LYS A 3 -6.889 6.688 7.105 1.00 0.00 N ATOM 36 CA LYS A 3 -5.500 6.254 7.000 1.00 0.00 C ATOM 37 C LYS A 3 -5.402 4.822 6.499 1.00 0.00 C ATOM 38 O LYS A 3 -4.344 4.200 6.598 1.00 0.00 O ATOM 39 CB LYS A 3 -4.794 6.387 8.350 1.00 0.00 C ATOM 40 CG LYS A 3 -3.286 6.535 8.235 1.00 0.00 C ATOM 41 CD LYS A 3 -2.567 5.820 9.367 1.00 0.00 C ATOM 42 CE LYS A 3 -2.378 6.731 10.569 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.063 6.510 11.233 1.00 0.00 N ATOM 0 H LYS A 3 -7.540 5.956 7.390 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.006 6.901 6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.197 7.252 8.878 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.020 5.510 8.957 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.952 6.132 7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.022 7.592 8.245 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.137 4.939 9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.596 5.469 9.019 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.454 7.771 10.252 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.180 6.557 11.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.973 7.150 12.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.000 5.524 11.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.296 6.701 10.557 1.00 0.00 H new ATOM 57 N VAL A 4 -6.483 4.311 5.906 1.00 0.00 N ATOM 58 CA VAL A 4 -6.451 2.968 5.340 1.00 0.00 C ATOM 59 C VAL A 4 -5.306 2.894 4.339 1.00 0.00 C ATOM 60 O VAL A 4 -4.802 1.821 4.010 1.00 0.00 O ATOM 61 CB VAL A 4 -7.774 2.603 4.641 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.789 1.131 4.259 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.959 2.943 5.532 1.00 0.00 C ATOM 0 H VAL A 4 -7.374 4.798 5.808 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.306 2.255 6.151 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.855 3.191 3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.732 0.893 3.766 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.962 0.923 3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.684 0.521 5.156 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.885 2.678 5.022 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.885 2.383 6.464 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.957 4.011 5.749 1.00 0.00 H new ATOM 73 N PHE A 5 -4.890 4.080 3.897 1.00 0.00 N ATOM 74 CA PHE A 5 -3.788 4.247 2.970 1.00 0.00 C ATOM 75 C PHE A 5 -2.631 3.332 3.329 1.00 0.00 C ATOM 76 O PHE A 5 -1.897 2.861 2.463 1.00 0.00 O ATOM 77 CB PHE A 5 -3.331 5.704 3.017 1.00 0.00 C ATOM 78 CG PHE A 5 -2.484 6.115 1.846 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.105 5.977 1.890 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.066 6.639 0.703 1.00 0.00 C ATOM 81 CE1 PHE A 5 -0.323 6.355 0.815 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.289 7.019 -0.375 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.916 6.876 -0.319 1.00 0.00 C ATOM 0 H PHE A 5 -5.320 4.960 4.181 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.122 3.986 1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.209 6.349 3.062 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.768 5.868 3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.637 5.570 2.774 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.139 6.752 0.654 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.750 6.243 0.861 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.755 7.427 -1.260 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.307 7.171 -1.161 1.00 0.00 H new ATOM 93 N LYS A 6 -2.488 3.085 4.619 1.00 0.00 N ATOM 94 CA LYS A 6 -1.431 2.220 5.124 1.00 0.00 C ATOM 95 C LYS A 6 -1.560 0.829 4.523 1.00 0.00 C ATOM 96 O LYS A 6 -0.582 0.259 4.040 1.00 0.00 O ATOM 97 CB LYS A 6 -1.486 2.142 6.651 1.00 0.00 C ATOM 98 CG LYS A 6 -0.348 1.339 7.261 1.00 0.00 C ATOM 99 CD LYS A 6 0.897 2.191 7.447 1.00 0.00 C ATOM 100 CE LYS A 6 1.867 2.020 6.289 1.00 0.00 C ATOM 101 NZ LYS A 6 2.173 0.587 6.028 1.00 0.00 N ATOM 0 H LYS A 6 -3.094 3.473 5.342 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.469 2.642 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.466 3.153 7.059 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.435 1.696 6.950 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.661 0.935 8.224 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.116 0.489 6.619 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.612 3.240 7.533 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.390 1.918 8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.443 2.470 5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.791 2.555 6.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.153 0.497 5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.058 0.042 6.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.522 0.219 5.305 1.00 0.00 H new ATOM 115 N ARG A 7 -2.776 0.293 4.537 1.00 0.00 N ATOM 116 CA ARG A 7 -3.022 -1.023 3.969 1.00 0.00 C ATOM 117 C ARG A 7 -2.714 -1.003 2.480 1.00 0.00 C ATOM 118 O ARG A 7 -2.083 -1.917 1.951 1.00 0.00 O ATOM 119 CB ARG A 7 -4.470 -1.453 4.200 1.00 0.00 C ATOM 120 CG ARG A 7 -4.733 -1.977 5.604 1.00 0.00 C ATOM 121 CD ARG A 7 -5.220 -3.417 5.582 1.00 0.00 C ATOM 122 NE ARG A 7 -4.637 -4.209 6.663 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.145 -5.360 7.096 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.244 -5.859 6.544 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.551 -6.016 8.084 1.00 0.00 N ATOM 0 H ARG A 7 -3.599 0.747 4.933 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.370 -1.743 4.464 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.127 -0.605 4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.730 -2.227 3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.819 -1.910 6.195 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.476 -1.348 6.094 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.307 -3.433 5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.967 -3.870 4.624 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.791 -3.859 7.112 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.704 -5.360 5.783 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.628 -6.742 6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.705 -5.638 8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.940 -6.898 8.417 1.00 0.00 H new ATOM 139 N LEU A 8 -3.144 0.064 1.815 1.00 0.00 N ATOM 140 CA LEU A 8 -2.891 0.220 0.393 1.00 0.00 C ATOM 141 C LEU A 8 -1.394 0.353 0.159 1.00 0.00 C ATOM 142 O LEU A 8 -0.845 -0.229 -0.776 1.00 0.00 O ATOM 143 CB LEU A 8 -3.628 1.445 -0.157 1.00 0.00 C ATOM 144 CG LEU A 8 -4.540 1.166 -1.355 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.994 1.097 -0.915 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.356 2.230 -2.427 1.00 0.00 C ATOM 0 H LEU A 8 -3.668 0.830 2.239 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.262 -0.660 -0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.227 1.880 0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.891 2.194 -0.447 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.263 0.201 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.627 0.898 -1.780 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.116 0.297 -0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.283 2.046 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.012 2.014 -3.270 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.604 3.208 -2.015 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.320 2.231 -2.765 1.00 0.00 H new ATOM 158 N GLU A 9 -0.734 1.110 1.033 1.00 0.00 N ATOM 159 CA GLU A 9 0.704 1.298 0.933 1.00 0.00 C ATOM 160 C GLU A 9 1.416 -0.042 1.086 1.00 0.00 C ATOM 161 O GLU A 9 2.504 -0.242 0.546 1.00 0.00 O ATOM 162 CB GLU A 9 1.193 2.282 1.999 1.00 0.00 C ATOM 163 CG GLU A 9 2.108 3.366 1.451 1.00 0.00 C ATOM 164 CD GLU A 9 3.541 2.896 1.297 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.144 2.485 2.310 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.060 2.938 0.161 1.00 0.00 O ATOM 0 H GLU A 9 -1.173 1.599 1.813 1.00 0.00 H new ATOM 0 HA GLU A 9 0.934 1.712 -0.049 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.330 2.751 2.472 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.722 1.730 2.776 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.732 3.698 0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.082 4.229 2.116 1.00 0.00 H new ATOM 173 N LYS A 10 0.787 -0.963 1.816 1.00 0.00 N ATOM 174 CA LYS A 10 1.359 -2.286 2.022 1.00 0.00 C ATOM 175 C LYS A 10 1.348 -3.071 0.716 1.00 0.00 C ATOM 176 O LYS A 10 2.351 -3.673 0.332 1.00 0.00 O ATOM 177 CB LYS A 10 0.578 -3.044 3.098 1.00 0.00 C ATOM 178 CG LYS A 10 1.459 -3.878 4.014 1.00 0.00 C ATOM 179 CD LYS A 10 0.629 -4.716 4.973 1.00 0.00 C ATOM 180 CE LYS A 10 1.505 -5.623 5.821 1.00 0.00 C ATOM 181 NZ LYS A 10 0.964 -5.789 7.199 1.00 0.00 N ATOM 0 H LYS A 10 -0.114 -0.815 2.271 1.00 0.00 H new ATOM 0 HA LYS A 10 2.390 -2.171 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.017 -2.329 3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.150 -3.696 2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.094 -4.531 3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.120 -3.222 4.581 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.047 -4.060 5.621 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.082 -5.319 4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.586 -6.599 5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.512 -5.209 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.590 -6.414 7.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.910 -4.861 7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.013 -6.208 7.151 1.00 0.00 H new ATOM 195 N SER A 11 0.207 -3.051 0.034 1.00 0.00 N ATOM 196 CA SER A 11 0.063 -3.751 -1.236 1.00 0.00 C ATOM 197 C SER A 11 0.875 -3.061 -2.328 1.00 0.00 C ATOM 198 O SER A 11 1.373 -3.709 -3.249 1.00 0.00 O ATOM 199 CB SER A 11 -1.410 -3.818 -1.643 1.00 0.00 C ATOM 200 OG SER A 11 -1.881 -2.549 -2.062 1.00 0.00 O ATOM 0 H SER A 11 -0.631 -2.557 0.340 1.00 0.00 H new ATOM 0 HA SER A 11 0.442 -4.765 -1.110 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.535 -4.540 -2.450 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.007 -4.172 -0.803 1.00 0.00 H new ATOM 0 HG SER A 11 -1.455 -1.848 -1.525 1.00 0.00 H new ATOM 206 N PHE A 12 1.002 -1.741 -2.219 1.00 0.00 N ATOM 207 CA PHE A 12 1.751 -0.961 -3.197 1.00 0.00 C ATOM 208 C PHE A 12 3.252 -1.180 -3.036 1.00 0.00 C ATOM 209 O PHE A 12 3.987 -1.257 -4.021 1.00 0.00 O ATOM 210 CB PHE A 12 1.420 0.526 -3.054 1.00 0.00 C ATOM 211 CG PHE A 12 1.075 1.192 -4.356 1.00 0.00 C ATOM 212 CD1 PHE A 12 2.047 1.400 -5.322 1.00 0.00 C ATOM 213 CD2 PHE A 12 -0.220 1.610 -4.614 1.00 0.00 C ATOM 214 CE1 PHE A 12 1.733 2.013 -6.520 1.00 0.00 C ATOM 215 CE2 PHE A 12 -0.540 2.224 -5.810 1.00 0.00 C ATOM 216 CZ PHE A 12 0.438 2.425 -6.764 1.00 0.00 C ATOM 0 H PHE A 12 0.595 -1.190 -1.463 1.00 0.00 H new ATOM 0 HA PHE A 12 1.460 -1.297 -4.192 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.583 0.639 -2.365 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.272 1.038 -2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.061 1.079 -5.136 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.989 1.454 -3.872 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.500 2.170 -7.264 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.553 2.546 -5.998 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.190 2.904 -7.700 1.00 0.00 H new ATOM 226 N SER A 13 3.702 -1.279 -1.789 1.00 0.00 N ATOM 227 CA SER A 13 5.117 -1.488 -1.501 1.00 0.00 C ATOM 228 C SER A 13 5.632 -2.748 -2.189 1.00 0.00 C ATOM 229 O SER A 13 6.746 -2.771 -2.712 1.00 0.00 O ATOM 230 CB SER A 13 5.344 -1.588 0.009 1.00 0.00 C ATOM 231 OG SER A 13 4.617 -2.671 0.563 1.00 0.00 O ATOM 0 H SER A 13 3.108 -1.218 -0.962 1.00 0.00 H new ATOM 0 HA SER A 13 5.670 -0.632 -1.888 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.407 -1.717 0.212 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.039 -0.658 0.488 1.00 0.00 H new ATOM 0 HG SER A 13 3.862 -2.891 -0.021 1.00 0.00 H new ATOM 237 N LYS A 14 4.811 -3.793 -2.190 1.00 0.00 N ATOM 238 CA LYS A 14 5.184 -5.053 -2.819 1.00 0.00 C ATOM 239 C LYS A 14 5.354 -4.873 -4.323 1.00 0.00 C ATOM 240 O LYS A 14 6.249 -5.458 -4.932 1.00 0.00 O ATOM 241 CB LYS A 14 4.127 -6.123 -2.537 1.00 0.00 C ATOM 242 CG LYS A 14 4.517 -7.508 -3.027 1.00 0.00 C ATOM 243 CD LYS A 14 3.978 -7.778 -4.424 1.00 0.00 C ATOM 244 CE LYS A 14 2.772 -8.702 -4.387 1.00 0.00 C ATOM 245 NZ LYS A 14 3.149 -10.093 -4.012 1.00 0.00 N ATOM 0 H LYS A 14 3.885 -3.792 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 14 6.135 -5.376 -2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.942 -6.165 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.190 -5.830 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.603 -7.601 -3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.135 -8.260 -2.337 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.701 -6.836 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.761 -8.224 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.043 -8.319 -3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.289 -8.708 -5.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.387 -10.745 -4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.026 -10.359 -4.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.297 -10.147 -2.984 1.00 0.00 H new ATOM 259 N ILE A 15 4.488 -4.056 -4.915 1.00 0.00 N ATOM 260 CA ILE A 15 4.540 -3.794 -6.347 1.00 0.00 C ATOM 261 C ILE A 15 5.707 -2.875 -6.696 1.00 0.00 C ATOM 262 O ILE A 15 6.247 -2.936 -7.801 1.00 0.00 O ATOM 263 CB ILE A 15 3.232 -3.152 -6.842 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.024 -3.943 -6.325 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.222 -3.068 -8.362 1.00 0.00 C ATOM 266 CD1 ILE A 15 1.743 -5.214 -7.100 1.00 0.00 C ATOM 0 H ILE A 15 3.742 -3.564 -4.424 1.00 0.00 H new ATOM 0 HA ILE A 15 4.678 -4.755 -6.842 1.00 0.00 H new ATOM 0 HB ILE A 15 3.168 -2.137 -6.449 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.190 -4.197 -5.278 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.141 -3.304 -6.362 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.290 -2.612 -8.695 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.063 -2.462 -8.698 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.306 -4.070 -8.782 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.875 -5.716 -6.673 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.544 -4.968 -8.143 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.608 -5.874 -7.042 1.00 0.00 H new ATOM 278 N GLN A 16 6.091 -2.024 -5.749 1.00 0.00 N ATOM 279 CA GLN A 16 7.194 -1.093 -5.959 1.00 0.00 C ATOM 280 C GLN A 16 8.477 -1.837 -6.315 1.00 0.00 C ATOM 281 O GLN A 16 9.321 -1.323 -7.049 1.00 0.00 O ATOM 282 CB GLN A 16 7.415 -0.242 -4.707 1.00 0.00 C ATOM 283 CG GLN A 16 8.196 1.035 -4.971 1.00 0.00 C ATOM 284 CD GLN A 16 8.937 1.528 -3.744 1.00 0.00 C ATOM 285 OE1 GLN A 16 8.385 1.564 -2.644 1.00 0.00 O ATOM 286 NE2 GLN A 16 10.194 1.913 -3.926 1.00 0.00 N ATOM 0 H GLN A 16 5.655 -1.960 -4.829 1.00 0.00 H new ATOM 0 HA GLN A 16 6.932 -0.441 -6.793 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.447 0.016 -4.277 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.946 -0.836 -3.963 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.910 0.860 -5.776 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.512 1.811 -5.314 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.612 1.866 -4.855 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.742 2.255 -3.137 1.00 0.00 H new ATOM 295 N ASN A 17 8.618 -3.050 -5.789 1.00 0.00 N ATOM 296 CA ASN A 17 9.798 -3.864 -6.053 1.00 0.00 C ATOM 297 C ASN A 17 9.778 -4.405 -7.479 1.00 0.00 C ATOM 298 O ASN A 17 10.790 -4.374 -8.180 1.00 0.00 O ATOM 299 CB ASN A 17 9.877 -5.022 -5.053 1.00 0.00 C ATOM 300 CG ASN A 17 11.072 -4.904 -4.127 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.599 -3.813 -3.911 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.505 -6.031 -3.573 1.00 0.00 N ATOM 0 H ASN A 17 7.930 -3.490 -5.178 1.00 0.00 H new ATOM 0 HA ASN A 17 10.679 -3.233 -5.937 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.963 -5.050 -4.460 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.933 -5.965 -5.597 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.305 -6.014 -2.940 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.038 -6.914 -3.780 1.00 0.00 H new ATOM 309 N ASP A 18 8.619 -4.898 -7.903 1.00 0.00 N ATOM 310 CA ASP A 18 8.467 -5.445 -9.246 1.00 0.00 C ATOM 311 C ASP A 18 7.920 -4.391 -10.204 1.00 0.00 C ATOM 312 O ASP A 18 6.793 -3.921 -10.048 1.00 0.00 O ATOM 313 CB ASP A 18 7.537 -6.660 -9.222 1.00 0.00 C ATOM 314 CG ASP A 18 6.228 -6.372 -8.513 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.186 -6.495 -7.271 1.00 0.00 O ATOM 316 OD2 ASP A 18 5.245 -6.022 -9.200 1.00 0.00 O ATOM 0 H ASP A 18 7.772 -4.930 -7.336 1.00 0.00 H new ATOM 0 HA ASP A 18 9.451 -5.755 -9.598 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.331 -6.977 -10.244 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.041 -7.490 -8.726 1.00 0.00 H new ATOM 321 N LYS A 19 8.727 -4.023 -11.194 1.00 0.00 N ATOM 322 CA LYS A 19 8.324 -3.024 -12.177 1.00 0.00 C ATOM 323 C LYS A 19 7.116 -3.503 -12.975 1.00 0.00 C ATOM 324 O LYS A 19 7.162 -4.545 -13.629 1.00 0.00 O ATOM 325 CB LYS A 19 9.485 -2.713 -13.123 1.00 0.00 C ATOM 326 CG LYS A 19 9.329 -1.394 -13.863 1.00 0.00 C ATOM 327 CD LYS A 19 9.848 -1.489 -15.288 1.00 0.00 C ATOM 328 CE LYS A 19 10.098 -0.113 -15.884 1.00 0.00 C ATOM 329 NZ LYS A 19 10.458 -0.189 -17.326 1.00 0.00 N ATOM 0 H LYS A 19 9.663 -4.401 -11.337 1.00 0.00 H new ATOM 0 HA LYS A 19 8.046 -2.115 -11.643 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.413 -2.692 -12.552 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.577 -3.520 -13.850 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.278 -1.105 -13.876 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.868 -0.611 -13.330 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.773 -2.066 -15.302 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.127 -2.028 -15.903 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.206 0.502 -15.765 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.900 0.380 -15.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.620 0.770 -17.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.324 -0.754 -17.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.682 -0.636 -17.854 1.00 0.00 H new HETATM 343 N NH2 A 20 6.032 -2.738 -12.920 1.00 0.00 N TER 346 NH2 A 20