USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 17 ASN : amide:sc= -0.449 K(o=-0.45,f=-2.6!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -169:sc= -0.0108 (180deg=-0.211) 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -131:sc= -0.298 (180deg=-1.02) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.0981 (180deg=-0.453) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.540 3.585 14.933 1.00 0.00 N ATOM 2 CA ALA A 1 -1.823 4.042 14.337 1.00 0.00 C ATOM 3 C ALA A 1 -1.587 5.128 13.293 1.00 0.00 C ATOM 4 O ALA A 1 -2.349 5.258 12.335 1.00 0.00 O ATOM 5 CB ALA A 1 -2.758 4.551 15.423 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.705 2.727 15.497 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.140 3.375 14.174 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.156 4.333 15.545 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.287 3.190 13.841 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.693 4.882 14.972 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.961 3.749 16.133 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.290 5.387 15.944 1.00 0.00 H new ATOM 13 N LYS A 2 -0.528 5.908 13.487 1.00 0.00 N ATOM 14 CA LYS A 2 -0.194 6.985 12.562 1.00 0.00 C ATOM 15 C LYS A 2 0.850 6.533 11.543 1.00 0.00 C ATOM 16 O LYS A 2 1.552 7.356 10.956 1.00 0.00 O ATOM 17 CB LYS A 2 0.322 8.202 13.332 1.00 0.00 C ATOM 18 CG LYS A 2 1.384 7.863 14.365 1.00 0.00 C ATOM 19 CD LYS A 2 0.839 7.963 15.782 1.00 0.00 C ATOM 20 CE LYS A 2 0.378 9.376 16.104 1.00 0.00 C ATOM 21 NZ LYS A 2 0.761 9.784 17.484 1.00 0.00 N ATOM 0 H LYS A 2 0.113 5.814 14.275 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.101 7.259 12.023 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.732 8.922 12.624 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.516 8.688 13.831 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.756 6.854 14.188 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.231 8.539 14.252 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.005 7.271 15.902 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.609 7.660 16.491 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.812 10.072 15.386 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.705 9.439 15.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.429 10.753 17.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.326 9.135 18.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.796 9.749 17.582 1.00 0.00 H new ATOM 35 N LYS A 3 0.947 5.223 11.337 1.00 0.00 N ATOM 36 CA LYS A 3 1.906 4.669 10.387 1.00 0.00 C ATOM 37 C LYS A 3 1.313 3.497 9.618 1.00 0.00 C ATOM 38 O LYS A 3 2.031 2.789 8.912 1.00 0.00 O ATOM 39 CB LYS A 3 3.182 4.234 11.110 1.00 0.00 C ATOM 40 CG LYS A 3 4.432 4.331 10.251 1.00 0.00 C ATOM 41 CD LYS A 3 4.928 5.765 10.149 1.00 0.00 C ATOM 42 CE LYS A 3 6.432 5.852 10.352 1.00 0.00 C ATOM 43 NZ LYS A 3 6.789 6.047 11.784 1.00 0.00 N ATOM 0 H LYS A 3 0.375 4.527 11.814 1.00 0.00 H new ATOM 0 HA LYS A 3 2.153 5.452 9.670 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.314 4.850 11.999 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.064 3.205 11.450 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.216 3.703 10.675 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.220 3.946 9.253 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.668 6.172 9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.423 6.379 10.895 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.902 4.941 9.982 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.831 6.678 9.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.823 6.101 11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.362 6.930 12.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.431 5.246 12.343 1.00 0.00 H new ATOM 57 N VAL A 4 -0.007 3.322 9.704 1.00 0.00 N ATOM 58 CA VAL A 4 -0.667 2.263 8.950 1.00 0.00 C ATOM 59 C VAL A 4 -0.361 2.461 7.470 1.00 0.00 C ATOM 60 O VAL A 4 -0.483 1.546 6.656 1.00 0.00 O ATOM 61 CB VAL A 4 -2.193 2.262 9.174 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.799 3.596 8.762 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.846 1.114 8.418 1.00 0.00 C ATOM 0 H VAL A 4 -0.628 3.891 10.279 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.289 1.301 9.297 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.382 2.119 10.238 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.876 3.573 8.928 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.357 4.396 9.356 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.599 3.776 7.706 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.922 1.131 8.589 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.646 1.220 7.352 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.438 0.167 8.771 1.00 0.00 H new ATOM 73 N SER A 5 0.071 3.682 7.159 1.00 0.00 N ATOM 74 CA SER A 5 0.453 4.084 5.818 1.00 0.00 C ATOM 75 C SER A 5 1.242 2.991 5.118 1.00 0.00 C ATOM 76 O SER A 5 1.167 2.831 3.902 1.00 0.00 O ATOM 77 CB SER A 5 1.298 5.353 5.913 1.00 0.00 C ATOM 78 OG SER A 5 1.416 5.992 4.653 1.00 0.00 O ATOM 0 H SER A 5 0.165 4.428 7.848 1.00 0.00 H new ATOM 0 HA SER A 5 -0.448 4.269 5.233 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.847 6.039 6.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.290 5.104 6.291 1.00 0.00 H new ATOM 0 HG SER A 5 1.961 6.801 4.746 1.00 0.00 H new ATOM 84 N LYS A 6 1.994 2.243 5.905 1.00 0.00 N ATOM 85 CA LYS A 6 2.801 1.151 5.380 1.00 0.00 C ATOM 86 C LYS A 6 1.904 0.105 4.737 1.00 0.00 C ATOM 87 O LYS A 6 2.112 -0.281 3.587 1.00 0.00 O ATOM 88 CB LYS A 6 3.641 0.520 6.492 1.00 0.00 C ATOM 89 CG LYS A 6 4.725 -0.416 5.981 1.00 0.00 C ATOM 90 CD LYS A 6 5.771 0.333 5.170 1.00 0.00 C ATOM 91 CE LYS A 6 5.466 0.280 3.682 1.00 0.00 C ATOM 92 NZ LYS A 6 6.230 -0.798 2.996 1.00 0.00 N ATOM 0 H LYS A 6 2.064 2.371 6.915 1.00 0.00 H new ATOM 0 HA LYS A 6 3.478 1.549 4.624 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.105 1.312 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.983 -0.032 7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.204 -0.914 6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.274 -1.194 5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.811 1.372 5.497 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.755 -0.098 5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.398 0.117 3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.707 1.241 3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.994 -0.800 1.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.250 -0.629 3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.981 -1.718 3.412 1.00 0.00 H new ATOM 106 N ARG A 7 0.888 -0.331 5.474 1.00 0.00 N ATOM 107 CA ARG A 7 -0.052 -1.309 4.950 1.00 0.00 C ATOM 108 C ARG A 7 -0.781 -0.713 3.756 1.00 0.00 C ATOM 109 O ARG A 7 -1.040 -1.394 2.764 1.00 0.00 O ATOM 110 CB ARG A 7 -1.055 -1.727 6.024 1.00 0.00 C ATOM 111 CG ARG A 7 -0.778 -3.100 6.614 1.00 0.00 C ATOM 112 CD ARG A 7 0.393 -3.065 7.582 1.00 0.00 C ATOM 113 NE ARG A 7 1.672 -3.262 6.902 1.00 0.00 N ATOM 114 CZ ARG A 7 2.789 -3.641 7.518 1.00 0.00 C ATOM 115 NH1 ARG A 7 2.791 -3.865 8.827 1.00 0.00 N ATOM 116 NH2 ARG A 7 3.908 -3.798 6.824 1.00 0.00 N ATOM 0 H ARG A 7 0.697 -0.024 6.428 1.00 0.00 H new ATOM 0 HA ARG A 7 0.498 -2.197 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.046 -0.988 6.825 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.057 -1.720 5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.667 -3.461 7.130 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.567 -3.806 5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.403 -2.108 8.104 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.261 -3.839 8.338 1.00 0.00 H new ATOM 0 HE ARG A 7 1.710 -3.099 5.896 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.933 -3.747 9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.650 -4.155 9.293 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.912 -3.628 5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.764 -4.088 7.296 1.00 0.00 H new ATOM 130 N LEU A 8 -1.087 0.578 3.856 1.00 0.00 N ATOM 131 CA LEU A 8 -1.760 1.285 2.779 1.00 0.00 C ATOM 132 C LEU A 8 -0.850 1.337 1.562 1.00 0.00 C ATOM 133 O LEU A 8 -1.283 1.087 0.437 1.00 0.00 O ATOM 134 CB LEU A 8 -2.137 2.701 3.217 1.00 0.00 C ATOM 135 CG LEU A 8 -3.533 2.840 3.827 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.488 2.588 5.326 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.108 4.218 3.533 1.00 0.00 C ATOM 0 H LEU A 8 -0.878 1.152 4.673 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.676 0.753 2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.403 3.047 3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.067 3.363 2.354 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.183 2.092 3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.490 2.691 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.119 1.580 5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.823 3.312 5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.101 4.299 3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.458 4.982 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.177 4.361 2.455 1.00 0.00 H new ATOM 149 N GLU A 9 0.424 1.647 1.798 1.00 0.00 N ATOM 150 CA GLU A 9 1.398 1.709 0.719 1.00 0.00 C ATOM 151 C GLU A 9 1.538 0.342 0.061 1.00 0.00 C ATOM 152 O GLU A 9 1.848 0.242 -1.126 1.00 0.00 O ATOM 153 CB GLU A 9 2.754 2.180 1.247 1.00 0.00 C ATOM 154 CG GLU A 9 3.697 2.664 0.157 1.00 0.00 C ATOM 155 CD GLU A 9 5.015 3.171 0.709 1.00 0.00 C ATOM 156 OE1 GLU A 9 5.846 2.336 1.124 1.00 0.00 O ATOM 157 OE2 GLU A 9 5.216 4.404 0.727 1.00 0.00 O ATOM 0 H GLU A 9 0.800 1.857 2.722 1.00 0.00 H new ATOM 0 HA GLU A 9 1.048 2.426 -0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.595 2.986 1.963 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.228 1.361 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.889 1.849 -0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.214 3.461 -0.409 1.00 0.00 H new ATOM 164 N LYS A 10 1.295 -0.712 0.839 1.00 0.00 N ATOM 165 CA LYS A 10 1.381 -2.071 0.323 1.00 0.00 C ATOM 166 C LYS A 10 0.235 -2.342 -0.643 1.00 0.00 C ATOM 167 O LYS A 10 0.409 -3.013 -1.660 1.00 0.00 O ATOM 168 CB LYS A 10 1.349 -3.082 1.471 1.00 0.00 C ATOM 169 CG LYS A 10 1.643 -4.509 1.034 1.00 0.00 C ATOM 170 CD LYS A 10 2.725 -5.146 1.891 1.00 0.00 C ATOM 171 CE LYS A 10 4.106 -4.939 1.290 1.00 0.00 C ATOM 172 NZ LYS A 10 4.200 -5.491 -0.090 1.00 0.00 N ATOM 0 H LYS A 10 1.038 -0.648 1.824 1.00 0.00 H new ATOM 0 HA LYS A 10 2.325 -2.178 -0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.077 -2.785 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.368 -3.051 1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.732 -5.104 1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.956 -4.513 -0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.695 -4.718 2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.528 -6.213 1.994 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.338 -3.874 1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.853 -5.417 1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.053 -6.081 -0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.359 -6.069 -0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.254 -4.709 -0.774 1.00 0.00 H new ATOM 186 N LEU A 11 -0.938 -1.808 -0.316 1.00 0.00 N ATOM 187 CA LEU A 11 -2.118 -1.981 -1.152 1.00 0.00 C ATOM 188 C LEU A 11 -1.979 -1.197 -2.453 1.00 0.00 C ATOM 189 O LEU A 11 -2.403 -1.656 -3.513 1.00 0.00 O ATOM 190 CB LEU A 11 -3.370 -1.526 -0.399 1.00 0.00 C ATOM 191 CG LEU A 11 -3.568 -2.170 0.974 1.00 0.00 C ATOM 192 CD1 LEU A 11 -4.393 -1.263 1.873 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.232 -3.532 0.832 1.00 0.00 C ATOM 0 H LEU A 11 -1.095 -1.251 0.524 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.213 -3.039 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.327 -0.444 -0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.244 -1.741 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.590 -2.311 1.434 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.524 -1.737 2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.878 -0.311 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.369 -1.091 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.365 -3.976 1.818 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.204 -3.415 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.603 -4.182 0.223 1.00 0.00 H new ATOM 205 N PHE A 12 -1.382 -0.011 -2.365 1.00 0.00 N ATOM 206 CA PHE A 12 -1.188 0.832 -3.540 1.00 0.00 C ATOM 207 C PHE A 12 -0.339 0.116 -4.583 1.00 0.00 C ATOM 208 O PHE A 12 -0.620 0.183 -5.779 1.00 0.00 O ATOM 209 CB PHE A 12 -0.531 2.157 -3.142 1.00 0.00 C ATOM 210 CG PHE A 12 -1.285 3.368 -3.613 1.00 0.00 C ATOM 211 CD1 PHE A 12 -2.608 3.561 -3.248 1.00 0.00 C ATOM 212 CD2 PHE A 12 -0.672 4.313 -4.419 1.00 0.00 C ATOM 213 CE1 PHE A 12 -3.305 4.673 -3.679 1.00 0.00 C ATOM 214 CE2 PHE A 12 -1.363 5.427 -4.854 1.00 0.00 C ATOM 215 CZ PHE A 12 -2.682 5.608 -4.483 1.00 0.00 C ATOM 0 H PHE A 12 -1.026 0.386 -1.496 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.165 1.041 -3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.440 2.196 -2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.480 2.188 -3.548 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.100 2.833 -2.619 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.359 4.177 -4.711 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.336 4.811 -3.388 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.873 6.156 -5.483 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.225 6.479 -4.821 1.00 0.00 H new ATOM 225 N SER A 13 0.698 -0.575 -4.121 1.00 0.00 N ATOM 226 CA SER A 13 1.581 -1.309 -5.017 1.00 0.00 C ATOM 227 C SER A 13 0.803 -2.378 -5.773 1.00 0.00 C ATOM 228 O SER A 13 1.110 -2.690 -6.924 1.00 0.00 O ATOM 229 CB SER A 13 2.726 -1.950 -4.231 1.00 0.00 C ATOM 230 OG SER A 13 3.943 -1.880 -4.953 1.00 0.00 O ATOM 0 H SER A 13 0.946 -0.641 -3.134 1.00 0.00 H new ATOM 0 HA SER A 13 2.001 -0.607 -5.737 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.839 -1.446 -3.271 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.486 -2.992 -4.017 1.00 0.00 H new ATOM 0 HG SER A 13 4.659 -2.295 -4.428 1.00 0.00 H new ATOM 236 N LYS A 14 -0.213 -2.932 -5.119 1.00 0.00 N ATOM 237 CA LYS A 14 -1.044 -3.960 -5.730 1.00 0.00 C ATOM 238 C LYS A 14 -1.852 -3.379 -6.886 1.00 0.00 C ATOM 239 O LYS A 14 -2.151 -4.073 -7.858 1.00 0.00 O ATOM 240 CB LYS A 14 -1.983 -4.574 -4.690 1.00 0.00 C ATOM 241 CG LYS A 14 -2.454 -5.974 -5.048 1.00 0.00 C ATOM 242 CD LYS A 14 -1.581 -7.038 -4.401 1.00 0.00 C ATOM 243 CE LYS A 14 -2.110 -7.436 -3.033 1.00 0.00 C ATOM 244 NZ LYS A 14 -3.409 -8.158 -3.127 1.00 0.00 N ATOM 0 H LYS A 14 -0.480 -2.685 -4.166 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.391 -4.741 -6.119 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.474 -4.606 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.852 -3.927 -4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.487 -6.105 -4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.439 -6.098 -6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.538 -7.916 -5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.562 -6.664 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.378 -8.069 -2.531 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.234 -6.544 -2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.538 -8.751 -2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.186 -7.469 -3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.412 -8.759 -3.976 1.00 0.00 H new ATOM 258 N ILE A 15 -2.198 -2.099 -6.774 1.00 0.00 N ATOM 259 CA ILE A 15 -2.965 -1.423 -7.812 1.00 0.00 C ATOM 260 C ILE A 15 -2.104 -1.161 -9.043 1.00 0.00 C ATOM 261 O ILE A 15 -2.611 -1.089 -10.163 1.00 0.00 O ATOM 262 CB ILE A 15 -3.540 -0.085 -7.307 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.256 -0.284 -5.970 1.00 0.00 C ATOM 264 CG2 ILE A 15 -4.489 0.506 -8.339 1.00 0.00 C ATOM 265 CD1 ILE A 15 -4.810 0.996 -5.385 1.00 0.00 C ATOM 0 H ILE A 15 -1.959 -1.511 -5.975 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.789 -2.084 -8.079 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.717 0.613 -7.156 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.071 -0.995 -6.106 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.561 -0.729 -5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.887 1.451 -7.968 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.951 0.680 -9.271 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.310 -0.188 -8.518 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.304 0.779 -4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.996 1.701 -5.217 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.530 1.431 -6.078 1.00 0.00 H new ATOM 277 N GLN A 16 -0.799 -1.020 -8.831 1.00 0.00 N ATOM 278 CA GLN A 16 0.130 -0.767 -9.926 1.00 0.00 C ATOM 279 C GLN A 16 0.782 -2.064 -10.399 1.00 0.00 C ATOM 280 O GLN A 16 1.937 -2.069 -10.825 1.00 0.00 O ATOM 281 CB GLN A 16 1.205 0.231 -9.489 1.00 0.00 C ATOM 282 CG GLN A 16 1.512 1.293 -10.532 1.00 0.00 C ATOM 283 CD GLN A 16 2.800 2.039 -10.243 1.00 0.00 C ATOM 284 OE1 GLN A 16 3.172 2.235 -9.086 1.00 0.00 O ATOM 285 NE2 GLN A 16 3.489 2.457 -11.298 1.00 0.00 N ATOM 0 H GLN A 16 -0.362 -1.077 -7.911 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.433 -0.343 -10.757 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.882 0.720 -8.570 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.121 -0.313 -9.257 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.581 0.824 -11.514 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.687 2.004 -10.575 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.142 2.272 -12.239 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.365 2.963 -11.167 1.00 0.00 H new ATOM 294 N ASN A 17 0.035 -3.161 -10.320 1.00 0.00 N ATOM 295 CA ASN A 17 0.541 -4.462 -10.740 1.00 0.00 C ATOM 296 C ASN A 17 0.413 -4.634 -12.250 1.00 0.00 C ATOM 297 O ASN A 17 0.088 -3.687 -12.968 1.00 0.00 O ATOM 298 CB ASN A 17 -0.212 -5.582 -10.021 1.00 0.00 C ATOM 299 CG ASN A 17 0.697 -6.727 -9.621 1.00 0.00 C ATOM 300 OD1 ASN A 17 1.911 -6.560 -9.506 1.00 0.00 O ATOM 301 ND2 ASN A 17 0.111 -7.900 -9.407 1.00 0.00 N ATOM 0 H ASN A 17 -0.923 -3.174 -9.969 1.00 0.00 H new ATOM 0 HA ASN A 17 1.597 -4.516 -10.475 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.695 -5.178 -9.131 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.002 -5.959 -10.670 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.671 -8.708 -9.136 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.899 -7.993 -9.514 1.00 0.00 H new ATOM 308 N ASP A 18 0.669 -5.848 -12.726 1.00 0.00 N ATOM 309 CA ASP A 18 0.583 -6.145 -14.152 1.00 0.00 C ATOM 310 C ASP A 18 -0.783 -6.725 -14.506 1.00 0.00 C ATOM 311 O ASP A 18 -0.882 -7.694 -15.260 1.00 0.00 O ATOM 312 CB ASP A 18 1.688 -7.122 -14.557 1.00 0.00 C ATOM 313 CG ASP A 18 1.919 -7.143 -16.055 1.00 0.00 C ATOM 314 OD1 ASP A 18 2.120 -6.058 -16.640 1.00 0.00 O ATOM 315 OD2 ASP A 18 1.900 -8.244 -16.644 1.00 0.00 O ATOM 0 H ASP A 18 0.938 -6.642 -12.145 1.00 0.00 H new ATOM 0 HA ASP A 18 0.713 -5.213 -14.701 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.615 -6.848 -14.053 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.425 -8.124 -14.218 1.00 0.00 H new ATOM 320 N LYS A 19 -1.836 -6.125 -13.959 1.00 0.00 N ATOM 321 CA LYS A 19 -3.196 -6.582 -14.219 1.00 0.00 C ATOM 322 C LYS A 19 -3.756 -5.932 -15.480 1.00 0.00 C ATOM 323 O LYS A 19 -3.327 -4.847 -15.876 1.00 0.00 O ATOM 324 CB LYS A 19 -4.099 -6.270 -13.024 1.00 0.00 C ATOM 325 CG LYS A 19 -3.824 -7.140 -11.809 1.00 0.00 C ATOM 326 CD LYS A 19 -4.163 -6.415 -10.517 1.00 0.00 C ATOM 327 CE LYS A 19 -4.789 -7.354 -9.498 1.00 0.00 C ATOM 328 NZ LYS A 19 -3.767 -7.960 -8.601 1.00 0.00 N ATOM 0 H LYS A 19 -1.773 -5.322 -13.333 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.168 -7.661 -14.371 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.972 -5.223 -12.747 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.140 -6.397 -13.323 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.409 -8.057 -11.877 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.774 -7.432 -11.799 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.259 -5.973 -10.099 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.850 -5.595 -10.728 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.518 -6.807 -8.900 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.331 -8.144 -10.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.234 -8.593 -7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.085 -8.503 -9.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.267 -7.207 -8.086 1.00 0.00 H new HETATM 342 N NH2 A 20 -4.718 -6.597 -16.108 1.00 0.00 N TER 345 NH2 A 20